35967 lines
2.4 MiB
35967 lines
2.4 MiB
Entering Gaussian System, Link 0=g09
|
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Input=PH3.inp
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Output=PH3.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-146587.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 146588.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
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
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
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|
|
|
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Cite this work as:
|
|
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,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
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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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
|
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-------------------------------------
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#p ROCCSD(T) cc-pV5Z 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=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 13:50:17 2019, MaxMem= 13421772800 cpu: 1.6
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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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P
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X 1 1.
|
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H 1 R 2 BETA
|
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H 1 R 2 BETA 3 120. 0
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H 1 R 2 BETA 3 -120. 0
|
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Variables:
|
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R 1.42206
|
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BETA 122.94861
|
|
|
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
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Atom 1 2 3 4
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IAtWgt= 31 1 1 1
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AtmWgt= 30.9737634 1.0078250 1.0078250 1.0078250
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NucSpn= 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
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NMagM= 1.1316000 2.7928460 2.7928460 2.7928460
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AtZNuc= 15.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 13:50:17 2019, MaxMem= 13421772800 cpu: 1.3
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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 15 0 0.000000 0.000000 0.000000
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2 1 0 1.193330 0.000000 -0.773437
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3 1 0 -0.596665 -1.033455 -0.773437
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4 1 0 -0.596665 1.033455 -0.773437
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 P 0.000000
|
|
2 H 1.422056 0.000000
|
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3 H 1.422056 2.066909 0.000000
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4 H 1.422056 2.066909 2.066909 0.000000
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Stoichiometry H3P
|
|
Framework group C3V[C3(P),3SGV(H)]
|
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Deg. of freedom 2
|
|
Full point group C3V NOp 6
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup CS NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
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1 15 0 0.000000 0.000000 0.128906
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|
2 1 0 0.000000 1.193330 -0.644531
|
|
3 1 0 1.033455 -0.596665 -0.644531
|
|
4 1 0 -1.033455 -0.596665 -0.644531
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 132.9742016 132.9742016 117.3787103
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|
Leave Link 202 at Thu Apr 4 13:50:17 2019, MaxMem= 13421772800 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pV5Z (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 19 primitive shells out of 136 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom P1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.243597362076
|
|
0.4666000000D+07 0.1970939172D-05
|
|
0.6986000000D+06 0.1530658335D-04
|
|
0.1590000000D+06 0.8051472125D-04
|
|
0.4504000000D+05 0.3398853189D-03
|
|
0.1472000000D+05 0.1233440698D-02
|
|
0.5323000000D+04 0.4015156035D-02
|
|
0.2076000000D+04 0.1191747314D-01
|
|
0.8611000000D+03 0.3226437227D-01
|
|
0.3757000000D+03 0.7869568366D-01
|
|
0.1708000000D+03 0.1665160497D+00
|
|
0.8029000000D+02 0.2831159759D+00
|
|
0.3877000000D+02 0.3319569478D+00
|
|
0.1893000000D+02 0.2033149624D+00
|
|
0.8796000000D+01 0.3846992737D-01
|
|
Atom P1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.243597362076
|
|
0.5323000000D+04 -0.1935584121D-04
|
|
0.2076000000D+04 -0.8439863534D-04
|
|
0.8611000000D+03 -0.7561356282D-03
|
|
0.3757000000D+03 -0.3657688669D-02
|
|
0.1708000000D+03 -0.1870196433D-01
|
|
0.8029000000D+02 -0.6665435337D-01
|
|
0.3877000000D+02 -0.1874272882D+00
|
|
0.1893000000D+02 -0.2104816355D+00
|
|
0.8796000000D+01 0.2520346022D+00
|
|
0.4358000000D+01 0.9770389603D+00
|
|
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.243597362076
|
|
0.8611000000D+03 -0.5260530365D-04
|
|
0.1708000000D+03 -0.5028365801D-03
|
|
0.8029000000D+02 0.1503583748D-03
|
|
0.3877000000D+02 -0.5443116137D-03
|
|
0.1893000000D+02 0.9644251458D-02
|
|
0.8796000000D+01 -0.1907964846D-01
|
|
0.4358000000D+01 -0.1485773861D+00
|
|
0.2174000000D+01 -0.8526413233D+00
|
|
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.243597362076
|
|
0.1095000000D+01 0.1000000000D+01
|
|
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.243597362076
|
|
0.4400000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.243597362076
|
|
0.1945000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.243597362076
|
|
0.8376000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.243597362076
|
|
0.2010000000D+04 0.4450465292D-03
|
|
0.4763000000D+03 0.3718613079D-02
|
|
0.1544000000D+03 0.2049128349D-01
|
|
0.5851000000D+02 0.7442901218D-01
|
|
0.2440000000D+02 0.2087777832D+00
|
|
0.1080000000D+02 0.3601564470D+00
|
|
0.4913000000D+01 0.4859836581D+00
|
|
Atom P1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.243597362076
|
|
0.1544000000D+03 0.3366361462D-03
|
|
0.5851000000D+02 -0.5157379582D-02
|
|
0.2440000000D+02 -0.2794246488D-01
|
|
0.1080000000D+02 -0.1477521304D+00
|
|
0.4913000000D+01 -0.2557346155D+00
|
|
0.2269000000D+01 -0.6656291596D+00
|
|
Atom P1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.243597362076
|
|
0.1043000000D+01 0.1000000000D+01
|
|
Atom P1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.243597362076
|
|
0.4313000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.243597362076
|
|
0.1767000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.243597362076
|
|
0.7009000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.243597362076
|
|
0.1660000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.243597362076
|
|
0.4180000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.243597362076
|
|
0.1054000000D+01 0.1000000000D+01
|
|
Atom P1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.243597362076
|
|
0.2656000000D+01 0.1000000000D+01
|
|
Atom P1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.243597362076
|
|
0.2190000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.243597362076
|
|
0.4500000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.243597362076
|
|
0.9230000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.243597362076
|
|
0.4120000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.243597362076
|
|
0.9030000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.243597362076
|
|
0.7450000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 24 S 4 bf 96 - 96 0.000000000000 2.255067787720 -1.217986810379
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H2 Shell 25 S 1 bf 97 - 97 0.000000000000 2.255067787720 -1.217986810379
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 26 S 1 bf 98 - 98 0.000000000000 2.255067787720 -1.217986810379
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.255067787720 -1.217986810379
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.255067787720 -1.217986810379
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 29 P 1 bf 101 - 103 0.000000000000 2.255067787720 -1.217986810379
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 30 P 1 bf 104 - 106 0.000000000000 2.255067787720 -1.217986810379
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 31 P 1 bf 107 - 109 0.000000000000 2.255067787720 -1.217986810379
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 32 P 1 bf 110 - 112 0.000000000000 2.255067787720 -1.217986810379
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 33 D 1 bf 113 - 117 0.000000000000 2.255067787720 -1.217986810379
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 34 D 1 bf 118 - 122 0.000000000000 2.255067787720 -1.217986810379
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 35 D 1 bf 123 - 127 0.000000000000 2.255067787720 -1.217986810379
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 36 F 1 bf 128 - 134 0.000000000000 2.255067787720 -1.217986810379
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 37 F 1 bf 135 - 141 0.000000000000 2.255067787720 -1.217986810379
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 38 G 1 bf 142 - 150 0.000000000000 2.255067787720 -1.217986810379
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 S 4 bf 151 - 151 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H3 Shell 40 S 1 bf 152 - 152 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 41 S 1 bf 153 - 153 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 42 S 1 bf 154 - 154 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 43 S 1 bf 155 - 155 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 44 P 1 bf 156 - 158 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 45 P 1 bf 159 - 161 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 46 P 1 bf 162 - 164 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 47 P 1 bf 165 - 167 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 48 D 1 bf 168 - 172 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 49 D 1 bf 173 - 177 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 50 D 1 bf 178 - 182 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 51 F 1 bf 183 - 189 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 52 F 1 bf 190 - 196 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 53 G 1 bf 197 - 205 1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 54 S 4 bf 206 - 206 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H4 Shell 55 S 1 bf 207 - 207 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 56 S 1 bf 208 - 208 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 57 S 1 bf 209 - 209 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 58 S 1 bf 210 - 210 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 59 P 1 bf 211 - 213 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 60 P 1 bf 214 - 216 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 61 P 1 bf 217 - 219 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 62 P 1 bf 220 - 222 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 63 D 1 bf 223 - 227 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 64 D 1 bf 228 - 232 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 D 1 bf 233 - 237 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 F 1 bf 238 - 244 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 67 F 1 bf 245 - 251 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 68 G 1 bf 252 - 260 -1.952945991421 -1.127533893860 -1.217986810379
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 199 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 141 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 149 symmetry adapted basis functions of A' symmetry.
|
|
There are 111 symmetry adapted basis functions of A" symmetry.
|
|
260 basis functions, 411 primitive gaussians, 340 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 17.5135284332 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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 Thu Apr 4 13:50:17 2019, MaxMem= 13421772800 cpu: 1.3
|
|
(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= 260 RedAO= T EigKep= 8.94D-05 NBF= 149 111
|
|
NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 149 111
|
|
Leave Link 302 at Thu Apr 4 13:50:18 2019, MaxMem= 13421772800 cpu: 10.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 13:50:18 2019, MaxMem= 13421772800 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.01D-02 ExpMax= 4.67D+06 ExpMxC= 2.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -342.228722526911
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
|
|
(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1)
|
|
(A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1)
|
|
(E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2)
|
|
(A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E)
|
|
(A1) (E) (E) (E) (E) (A1) (A2) (A1) (A1) (E) (E)
|
|
(A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E)
|
|
(A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A2) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1)
|
|
(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E)
|
|
(A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E)
|
|
(A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E)
|
|
(E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E)
|
|
(E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E)
|
|
(A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E)
|
|
(E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E)
|
|
(A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Thu Apr 4 13:50:18 2019, MaxMem= 13421772800 cpu: 16.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=864476328.
|
|
IVT= 376490 IEndB= 376490 NGot= 13421772800 MDV= 12845306399
|
|
LenX= 12845306399 LenY= 12845190358
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -342.459269655772
|
|
DIIS: error= 3.93D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -342.459269655772 IErMin= 1 ErrMin= 3.93D-02
|
|
ErrMax= 3.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 1.45D-01
|
|
IDIUse=3 WtCom= 6.07D-01 WtEn= 3.93D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.539 Goal= None Shift= 0.000
|
|
GapD= 0.539 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=8.91D-04 MaxDP=4.32D-02 OVMax= 4.73D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -342.492949674489 Delta-E= -0.033680018718 Rises=F Damp=F
|
|
DIIS: error= 2.24D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -342.492949674489 IErMin= 2 ErrMin= 2.24D-03
|
|
ErrMax= 2.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-03 BMatP= 1.45D-01
|
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.24D-02
|
|
Coeff-Com: -0.464D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.453D-01 0.105D+01
|
|
Gap= 0.480 Goal= None Shift= 0.000
|
|
RMSDP=1.30D-04 MaxDP=1.18D-02 DE=-3.37D-02 OVMax= 1.07D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -342.493841917402 Delta-E= -0.000892242913 Rises=F Damp=F
|
|
DIIS: error= 5.76D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -342.493841917402 IErMin= 3 ErrMin= 5.76D-04
|
|
ErrMax= 5.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-05 BMatP= 1.55D-03
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.76D-03
|
|
Coeff-Com: -0.587D-02 0.296D-01 0.976D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.584D-02 0.294D-01 0.976D+00
|
|
Gap= 0.477 Goal= None Shift= 0.000
|
|
RMSDP=2.52D-05 MaxDP=1.95D-03 DE=-8.92D-04 OVMax= 3.39D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -342.493922764084 Delta-E= -0.000080846682 Rises=F Damp=F
|
|
DIIS: error= 2.45D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -342.493922764084 IErMin= 4 ErrMin= 2.45D-04
|
|
ErrMax= 2.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 3.54D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.45D-03
|
|
Coeff-Com: 0.106D-02-0.233D-01-0.121D+00 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.106D-02-0.232D-01-0.121D+00 0.114D+01
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=1.11D-05 MaxDP=9.40D-04 DE=-8.08D-05 OVMax= 1.74D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -342.493936775674 Delta-E= -0.000014011591 Rises=F Damp=F
|
|
DIIS: error= 6.74D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -342.493936775674 IErMin= 5 ErrMin= 6.74D-05
|
|
ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-07 BMatP= 4.96D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.103D-02-0.102D-01-0.968D-01 0.551D-02 0.110D+01
|
|
Coeff: 0.103D-02-0.102D-01-0.968D-01 0.551D-02 0.110D+01
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=4.09D-06 MaxDP=2.47D-04 DE=-1.40D-05 OVMax= 7.03D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -342.493938326264 Delta-E= -0.000001550589 Rises=F Damp=F
|
|
DIIS: error= 9.66D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -342.493938326264 IErMin= 6 ErrMin= 9.66D-06
|
|
ErrMax= 9.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-08 BMatP= 4.67D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.191D-03 0.263D-02 0.167D-01-0.443D-01-0.142D+00 0.117D+01
|
|
Coeff: -0.191D-03 0.263D-02 0.167D-01-0.443D-01-0.142D+00 0.117D+01
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=7.61D-07 MaxDP=3.48D-05 DE=-1.55D-06 OVMax= 1.18D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -342.493938361774 Delta-E= -0.000000035510 Rises=F Damp=F
|
|
DIIS: error= 1.88D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -342.493938361774 IErMin= 7 ErrMin= 1.88D-06
|
|
ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-10 BMatP= 1.21D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.297D-05-0.201D-03-0.149D-03 0.991D-02-0.153D-01-0.206D+00
|
|
Coeff-Com: 0.121D+01
|
|
Coeff: 0.297D-05-0.201D-03-0.149D-03 0.991D-02-0.153D-01-0.206D+00
|
|
Coeff: 0.121D+01
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=2.21D-07 MaxDP=1.39D-05 DE=-3.55D-08 OVMax= 1.70D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -342.493938362762 Delta-E= -0.000000000988 Rises=F Damp=F
|
|
DIIS: error= 2.87D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -342.493938362762 IErMin= 8 ErrMin= 2.87D-07
|
|
ErrMax= 2.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 3.63D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.372D-05-0.500D-04-0.406D-03 0.549D-03 0.506D-02-0.259D-01
|
|
Coeff-Com: -0.279D-01 0.105D+01
|
|
Coeff: 0.372D-05-0.500D-04-0.406D-03 0.549D-03 0.506D-02-0.259D-01
|
|
Coeff: -0.279D-01 0.105D+01
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=3.36D-08 MaxDP=1.73D-06 DE=-9.88D-10 OVMax= 2.32D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -342.493938362771 Delta-E= -0.000000000009 Rises=F Damp=F
|
|
DIIS: error= 1.03D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -342.493938362771 IErMin= 9 ErrMin= 1.03D-07
|
|
ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 6.39D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.143D-05 0.259D-04 0.164D-03-0.672D-03-0.108D-02 0.185D-01
|
|
Coeff-Com: -0.512D-01-0.227D+00 0.126D+01
|
|
Coeff: -0.143D-05 0.259D-04 0.164D-03-0.672D-03-0.108D-02 0.185D-01
|
|
Coeff: -0.512D-01-0.227D+00 0.126D+01
|
|
Gap= 0.478 Goal= None Shift= 0.000
|
|
RMSDP=7.23D-09 MaxDP=4.32D-07 DE=-9.21D-12 OVMax= 4.85D-07
|
|
|
|
SCF Done: E(ROHF) = -342.493938363 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.72D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.424444969858D+02 PE=-8.507452394192D+02 EE= 1.482932756374D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 13:50:36 2019, MaxMem= 13421772800 cpu: 424.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.01D-02 ExpMax= 4.67D+06 ExpMxC= 2.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 5.17D-04
|
|
Largest core mixing into a valence orbital is 1.40D-04
|
|
Largest valence mixing into a core orbital is 5.17D-04
|
|
Largest core mixing into a valence orbital is 1.40D-04
|
|
Range of M.O.s used for correlation: 6 260
|
|
NBasis= 260 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 255 NOA= 4 NOB= 4 NVA= 251 NVB= 251
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.36192101D+02
|
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**** Warning!!: The largest beta MO coefficient is 0.36192101D+02
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Singles contribution to E2= -0.1118540977D-13
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Leave Link 801 at Thu Apr 4 13:50:43 2019, MaxMem= 13421772800 cpu: 164.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
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Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
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Semi-Direct transformation.
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ModeAB= 4 MOrb= 4 LenV= 13419613333
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LASXX= 16367412 LTotXX= 16367412 LenRXX= 32941792
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LTotAB= 16574380 MaxLAS= 41268180 LenRXY= 0
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NonZer= 49309204 LenScr= 74448896 LnRSAI= 41268180
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LnScr1= 62390272 LExtra= 0 Total= 211049140
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MaxDsk= -1 SrtSym= T ITran= 4
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DoSDTr: NPSUse= 24
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JobTyp=1 Pass 1: I= 1 to 4.
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(rs|ai) integrals will be sorted in core.
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Complete sort for first half transformation.
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First half transformation complete.
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Complete sort for second half transformation.
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Second half transformation complete.
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ModeAB= 4 MOrb= 4 LenV= 13419613333
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LASXX= 16367412 LTotXX= 16367412 LenRXX= 32425244
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LTotAB= 16057832 MaxLAS= 41268180 LenRXY= 0
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NonZer= 48792656 LenScr= 73728000 LnRSAI= 41268180
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LnScr1= 62390272 LExtra= 0 Total= 209811696
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MaxDsk= -1 SrtSym= T ITran= 4
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DoSDTr: NPSUse= 24
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JobTyp=2 Pass 1: I= 1 to 4.
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(rs|ai) integrals will be sorted in core.
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Complete sort for first half transformation.
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First half transformation complete.
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Complete sort for second half transformation.
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Second half transformation complete.
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Spin components of T(2) and E(2):
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alpha-alpha T2 = 0.6864955368D-02 E2= -0.1454248639D-01
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alpha-beta T2 = 0.6148564032D-01 E2= -0.1580039200D+00
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beta-beta T2 = 0.6864955368D-02 E2= -0.1454248639D-01
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ANorm= 0.1036926010D+01
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E2 = -0.1870888928D+00 EUMP2 = -0.34268102725558D+03
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(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
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E(PUHF)= -0.34249393836D+03 E(PMP2)= -0.34268102726D+03
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Leave Link 804 at Thu Apr 4 13:51:07 2019, MaxMem= 13421772800 cpu: 576.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
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CIDS: MDV= 13421772800.
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Frozen-core window: NFC= 5 NFV= 0.
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IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
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Using original routines for 1st iteration, S=T.
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Using DD4UQ or CC4UQ for 2nd and later iterations.
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Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=864101944.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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CCSD(T)
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=======
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Iterations= 50 Convergence= 0.100D-06
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Iteration Nr. 1
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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MP4(R+Q)= 0.26795791D-01
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Maximum subspace dimension= 5
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Norm of the A-vectors is 5.0061442D-02 conv= 1.00D-05.
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RLE energy= -0.1819290908
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E3= -0.21489648D-01 EROMP3= -0.34270251690D+03
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E4(SDQ)= -0.24469160D-02 ROMP4(SDQ)= -0.34270496382D+03
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VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
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DE(Corr)= -0.18178275 E(Corr)= -342.67572111
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NORM(A)= 0.10344368D+01
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Iteration Nr. 2
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 2.3563633D-01 conv= 1.00D-05.
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RLE energy= -0.1858388409
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DE(Corr)= -0.20276396 E(CORR)= -342.69670232 Delta=-2.10D-02
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NORM(A)= 0.10364182D+01
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Iteration Nr. 3
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 2.0445985D-01 conv= 1.00D-05.
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RLE energy= -0.2012465524
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DE(Corr)= -0.20390381 E(CORR)= -342.69784218 Delta=-1.14D-03
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NORM(A)= 0.10456363D+01
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Iteration Nr. 4
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 8.4136452D-02 conv= 1.00D-05.
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RLE energy= -0.2115532234
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DE(Corr)= -0.20819106 E(CORR)= -342.70212942 Delta=-4.29D-03
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NORM(A)= 0.10536431D+01
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Iteration Nr. 5
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 6.5485701D-03 conv= 1.00D-05.
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RLE energy= -0.2099294201
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DE(Corr)= -0.21135449 E(CORR)= -342.70529285 Delta=-3.16D-03
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NORM(A)= 0.10525121D+01
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Iteration Nr. 6
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 1.1246214D-02 conv= 1.00D-05.
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RLE energy= -0.2113170620
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DE(Corr)= -0.21090362 E(CORR)= -342.70484199 Delta= 4.51D-04
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NORM(A)= 0.10536563D+01
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Iteration Nr. 7
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 4.9514122D-04 conv= 1.00D-05.
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RLE energy= -0.2112935161
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DE(Corr)= -0.21130134 E(CORR)= -342.70523970 Delta=-3.98D-04
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NORM(A)= 0.10536409D+01
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Iteration Nr. 8
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 1.2165720D-04 conv= 1.00D-05.
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RLE energy= -0.2112962104
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DE(Corr)= -0.21129565 E(CORR)= -342.70523402 Delta= 5.68D-06
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NORM(A)= 0.10536426D+01
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Iteration Nr. 9
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 4.2411653D-05 conv= 1.00D-05.
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RLE energy= -0.2112959005
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DE(Corr)= -0.21129590 E(CORR)= -342.70523426 Delta=-2.48D-07
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NORM(A)= 0.10536427D+01
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Iteration Nr. 10
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 1.6573141D-05 conv= 1.00D-05.
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RLE energy= -0.2112960220
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DE(Corr)= -0.21129596 E(CORR)= -342.70523432 Delta=-6.12D-08
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NORM(A)= 0.10536429D+01
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Iteration Nr. 11
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**********************
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DD1Dir will call FoFMem 1 times, MxPair= 44
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NAB= 16 NAA= 6 NBB= 6.
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Norm of the A-vectors is 3.8836096D-06 conv= 1.00D-05.
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RLE energy= -0.2112960377
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DE(Corr)= -0.21129605 E(CORR)= -342.70523441 Delta=-8.46D-08
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NORM(A)= 0.10536429D+01
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CI/CC converged in 11 iterations to DelEn=-8.46D-08 Conv= 1.00D-07 ErrA1= 3.88D-06 Conv= 1.00D-05
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Largest amplitude= 3.57D-02
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Time for triples= 53659.32 seconds.
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T4(CCSD)= -0.81329555D-02
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T5(CCSD)= 0.20439376D-03
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CCSD(T)= -0.34271316297D+03
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Discarding MO integrals.
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Leave Link 913 at Thu Apr 4 14:33:53 2019, MaxMem= 13421772800 cpu: 59420.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
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Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
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**********************************************************************
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Population analysis using the SCF density.
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**********************************************************************
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Orbital symmetries:
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Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
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Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
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(A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1)
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(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
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(E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E)
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(A2) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1)
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(A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E)
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(A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1)
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(A1) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E)
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(A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E)
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(E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1)
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(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E)
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(A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E)
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(E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E)
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(A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A2) (E)
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(E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
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(E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E)
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(E) (A1) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (E)
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(E) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E)
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(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1)
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(E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1)
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(A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E)
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(A1) (E) (E) (A2) (E) (E) (A1) (A1) (E) (E) (A2)
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(E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
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The electronic state is 1-A1.
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Alpha occ. eigenvalues -- -79.94482 -7.48744 -5.38112 -5.38112 -5.38039
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Alpha occ. eigenvalues -- -0.85310 -0.52003 -0.52003 -0.38905
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Alpha virt. eigenvalues -- 0.08877 0.13069 0.13069 0.16288 0.16288
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Alpha virt. eigenvalues -- 0.21767 0.32062 0.32574 0.32574 0.34163
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Alpha virt. eigenvalues -- 0.34163 0.36426 0.41434 0.51211 0.51211
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Alpha virt. eigenvalues -- 0.63900 0.65079 0.65079 0.68848 0.68848
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Alpha virt. eigenvalues -- 0.76667 0.81042 0.83525 0.91040 0.91040
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Alpha virt. eigenvalues -- 0.94239 0.94268 0.94268 0.97067 0.98763
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Alpha virt. eigenvalues -- 0.98763 1.01055 1.04706 1.04706 1.05959
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Alpha virt. eigenvalues -- 1.08167 1.08167 1.11302 1.15051 1.15051
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Alpha virt. eigenvalues -- 1.53503 1.53503 1.66923 1.66923 1.68379
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Alpha virt. eigenvalues -- 1.72656 1.72656 1.78723 1.81966 1.86617
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Alpha virt. eigenvalues -- 1.86617 1.91507 1.93746 1.93746 1.94467
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Alpha virt. eigenvalues -- 2.03869 2.09961 2.10141 2.10141 2.15330
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Alpha virt. eigenvalues -- 2.18737 2.18737 2.23502 2.23502 2.24239
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Alpha virt. eigenvalues -- 2.24239 2.32274 2.35695 2.35695 2.40223
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Alpha virt. eigenvalues -- 2.41445 2.42123 2.42123 2.48295 2.53363
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Alpha virt. eigenvalues -- 2.53363 2.53563 2.66157 2.68511 2.68511
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Alpha virt. eigenvalues -- 2.99845 2.99845 3.14563 3.37570 3.37570
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Alpha virt. eigenvalues -- 3.46557 3.49275 3.49275 3.52415 3.60549
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Alpha virt. eigenvalues -- 3.60549 3.84614 3.84614 3.87506 3.88045
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Alpha virt. eigenvalues -- 3.89171 3.89171 4.02899 4.12734 4.12734
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Alpha virt. eigenvalues -- 4.18686 4.18686 4.36629 4.41601 4.41601
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Alpha virt. eigenvalues -- 4.44396 4.53972 4.55416 4.55416 4.64018
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Alpha virt. eigenvalues -- 4.70942 4.71479 4.71479 4.84804 4.90487
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Alpha virt. eigenvalues -- 4.90487 4.92980 4.95130 4.95130 5.01355
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Alpha virt. eigenvalues -- 5.01355 5.06288 5.09743 5.09743 5.10185
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Alpha virt. eigenvalues -- 5.10185 5.13626 5.20408 5.20943 5.20943
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Alpha virt. eigenvalues -- 5.27700 5.32249 5.32249 5.33245 5.35460
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Alpha virt. eigenvalues -- 5.35460 5.42765 5.42924 5.42924 5.46863
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Alpha virt. eigenvalues -- 5.50211 5.58357 5.58357 5.68301 5.78019
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Alpha virt. eigenvalues -- 5.78019 5.81240 5.81240 5.93494 6.11735
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|
Alpha virt. eigenvalues -- 6.32487 6.32487 6.46567 6.46969 6.46969
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|
Alpha virt. eigenvalues -- 7.04385 7.04385 7.21263 7.28216 7.28216
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|
Alpha virt. eigenvalues -- 7.38459 7.41411 7.41411 7.42956 7.71002
|
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Alpha virt. eigenvalues -- 7.71002 8.18956 8.27621 8.27621 8.91161
|
|
Alpha virt. eigenvalues -- 9.33997 9.33997 12.60457 12.61424 12.61424
|
|
Alpha virt. eigenvalues -- 12.61957 12.61957 12.62689 12.65124 12.66193
|
|
Alpha virt. eigenvalues -- 12.66193 12.66559 12.68656 12.68656 12.68668
|
|
Alpha virt. eigenvalues -- 12.71256 12.72150 12.72150 12.74545 12.74545
|
|
Alpha virt. eigenvalues -- 12.77886 12.77886 12.80899 12.83470 12.88020
|
|
Alpha virt. eigenvalues -- 12.88020 12.91258 12.91258 13.02415 13.02539
|
|
Alpha virt. eigenvalues -- 13.02539 13.05510 13.12149 13.12149 13.17112
|
|
Alpha virt. eigenvalues -- 13.46492 13.46492 13.50823 13.66794 13.68674
|
|
Alpha virt. eigenvalues -- 13.68674 13.77082 13.83742 13.83742 13.91500
|
|
Alpha virt. eigenvalues -- 13.91500 13.91841 13.94562 13.94562 13.95181
|
|
Alpha virt. eigenvalues -- 14.07442 14.08049 14.08049 14.15531 14.19934
|
|
Alpha virt. eigenvalues -- 14.20356 14.20356 14.28330 14.28330 14.65409
|
|
Alpha virt. eigenvalues -- 14.65409 14.68676 14.93121 14.93121 14.95022
|
|
Alpha virt. eigenvalues -- 15.87733 15.87733 15.90237 17.40541 17.42215
|
|
Alpha virt. eigenvalues -- 17.42215 17.47052 17.65218 17.65218 18.46717
|
|
Alpha virt. eigenvalues -- 18.70977 18.70977 19.38234 20.50403 20.50403
|
|
Alpha virt. eigenvalues -- 61.09708
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
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(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
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Eigenvalues -- -79.94482 -7.48744 -5.38112 -5.38112 -5.38039
|
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1 1 P 1S 0.99957 0.27158 0.00000 0.00000 -0.00141
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2 2S -0.00063 -0.34752 0.00000 0.00000 0.00209
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3 3S -0.00184 0.55572 0.00000 0.00000 -0.00436
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4 4S -0.00044 -0.16752 0.00000 0.00000 -0.00135
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|
5 5S 0.00055 -0.00737 0.00000 0.00000 -0.00112
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6 6S -0.00105 0.00384 0.00000 0.00000 0.00248
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|
7 7S -0.00015 0.00073 0.00000 0.00000 -0.00019
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|
8 8PX 0.00000 0.00000 0.50397 0.00000 0.00000
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|
9 8PY 0.00000 0.00000 0.00000 0.50397 0.00000
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|
10 8PZ -0.00022 0.00136 0.00000 0.00000 0.50492
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|
11 9PX 0.00000 0.00000 -0.47495 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 -0.47495 0.00000
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|
13 9PZ -0.00023 -0.00268 0.00000 0.00000 -0.47496
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14 10PX 0.00000 0.00000 0.10575 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.10575 0.00000
|
|
16 10PZ -0.00022 0.00137 0.00000 0.00000 0.10395
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|
17 11PX 0.00000 0.00000 0.00408 0.00000 0.00000
|
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18 11PY 0.00000 0.00000 0.00000 0.00408 0.00000
|
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19 11PZ 0.00019 -0.00151 0.00000 0.00000 0.00568
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20 12PX 0.00000 0.00000 -0.00027 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 -0.00027 0.00000
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22 12PZ 0.00040 -0.00139 0.00000 0.00000 -0.00030
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23 13PX 0.00000 0.00000 -0.00002 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 -0.00002 0.00000
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25 13PZ 0.00002 -0.00017 0.00000 0.00000 0.00011
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26 14D 0 0.00000 -0.00007 0.00000 0.00000 -0.00003
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27 14D+1 0.00000 0.00000 0.00005 0.00000 0.00000
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28 14D-1 0.00000 0.00000 0.00000 0.00005 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
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30 14D-2 0.00000 0.00000 0.00001 0.00000 0.00000
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31 15D 0 -0.00003 -0.00015 0.00000 0.00000 -0.00023
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32 15D+1 0.00000 0.00000 0.00088 0.00000 0.00000
|
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33 15D-1 0.00000 0.00000 0.00000 0.00088 0.00000
|
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34 15D+2 0.00000 0.00000 0.00000 0.00070 0.00000
|
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35 15D-2 0.00000 0.00000 0.00070 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00014 0.00000 0.00000 0.00005
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 16D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
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40 16D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
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41 17D 0 0.00000 0.00041 0.00000 0.00000 -0.00142
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42 17D+1 0.00000 0.00000 -0.00081 0.00000 0.00000
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43 17D-1 0.00000 0.00000 0.00000 -0.00081 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00031 0.00000
|
|
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00005 -0.00017 0.00000 0.00000 -0.00010
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55 19F-1 0.00000 0.00000 0.00000 0.00037 0.00000
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57 19F-2 0.00000 0.00000 -0.00037 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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59 19F-3 0.00005 -0.00003 0.00000 0.00000 -0.00035
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63 20F+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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64 20F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00000 -0.00027 0.00000 0.00000 0.00013
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68 21G+1 0.00000 0.00000 -0.00011 0.00000 0.00000
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69 21G-1 0.00000 0.00000 0.00000 -0.00011 0.00000
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70 21G+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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71 21G-2 0.00000 0.00000 -0.00001 0.00000 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 -0.00005 0.00009 0.00000 0.00000 0.00013
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74 21G+4 0.00000 0.00000 0.00000 -0.00003 0.00000
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75 21G-4 0.00000 0.00000 0.00003 0.00000 0.00000
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76 22G 0 0.00001 -0.00006 0.00000 0.00000 -0.00004
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77 22G+1 0.00000 0.00000 -0.00009 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00000 -0.00009 0.00000
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79 22G+2 0.00000 0.00000 0.00000 0.00001 0.00000
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80 22G-2 0.00000 0.00000 0.00001 0.00000 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00011 0.00000 0.00000 0.00001
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83 22G+4 0.00000 0.00000 0.00000 -0.00013 0.00000
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84 22G-4 0.00000 0.00000 0.00013 0.00000 0.00000
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85 23H 0 -0.00001 0.00001 0.00000 0.00000 -0.00006
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86 23H+1 0.00000 0.00000 0.00002 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00002 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00003 0.00000
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89 23H-2 0.00000 0.00000 0.00003 0.00000 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00002 -0.00005 0.00000 0.00000 0.00004
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92 23H+4 0.00000 0.00000 0.00000 0.00004 0.00000
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93 23H-4 0.00000 0.00000 -0.00004 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00002 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 -0.00002 0.00000
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96 2 H 1S 0.00000 -0.00007 0.00000 0.00015 -0.00008
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97 2S -0.00002 0.00017 0.00000 -0.00005 -0.00014
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98 3S 0.00017 -0.00129 0.00000 0.00180 -0.00093
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99 4S 0.00026 -0.00133 0.00000 0.00075 -0.00040
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100 5S 0.00000 -0.00004 0.00000 0.00003 0.00005
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101 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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102 6PY 0.00000 0.00002 0.00000 -0.00004 0.00001
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103 6PZ 0.00000 -0.00001 0.00000 0.00004 -0.00001
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104 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
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105 7PY 0.00000 -0.00009 0.00000 0.00006 0.00006
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106 7PZ 0.00000 0.00006 0.00000 -0.00009 0.00001
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107 8PX 0.00000 0.00000 0.00010 0.00000 0.00000
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108 8PY -0.00006 0.00070 0.00000 -0.00092 0.00034
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109 8PZ 0.00002 -0.00043 0.00000 0.00089 -0.00030
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110 9PX 0.00000 0.00000 0.00004 0.00000 0.00000
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111 9PY -0.00010 0.00061 0.00000 -0.00048 0.00015
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112 9PZ 0.00005 -0.00038 0.00000 0.00045 -0.00023
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113 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 10D-1 0.00000 -0.00003 0.00000 0.00003 0.00000
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116 10D+2 0.00000 -0.00002 0.00000 0.00002 0.00000
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117 10D-2 0.00000 0.00000 0.00001 0.00000 0.00000
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118 11D 0 0.00000 0.00001 0.00000 0.00002 0.00003
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119 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000
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120 11D-1 -0.00001 0.00015 0.00000 -0.00021 0.00005
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121 11D+2 -0.00001 0.00012 0.00000 -0.00013 0.00005
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122 11D-2 0.00000 0.00000 -0.00006 0.00000 0.00000
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123 12D 0 -0.00001 0.00004 0.00000 0.00012 -0.00008
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124 12D+1 0.00000 0.00000 0.00007 0.00000 0.00000
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125 12D-1 0.00000 0.00029 0.00000 -0.00051 0.00014
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126 12D+2 -0.00001 0.00024 0.00000 -0.00023 0.00001
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127 12D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
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128 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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130 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 13F+2 0.00000 0.00001 0.00000 0.00000 0.00000
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132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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134 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 14F 0 0.00000 0.00007 0.00000 -0.00006 0.00001
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136 14F+1 0.00000 0.00000 0.00002 0.00000 0.00000
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137 14F-1 0.00001 0.00003 0.00000 -0.00010 0.00001
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138 14F+2 0.00000 0.00011 0.00000 -0.00014 0.00001
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139 14F-2 0.00000 0.00000 -0.00006 0.00000 0.00000
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140 14F+3 0.00000 0.00000 -0.00003 0.00000 0.00000
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141 14F-3 0.00000 -0.00007 0.00000 0.00007 0.00001
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142 15G 0 0.00000 0.00001 0.00000 -0.00001 0.00000
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143 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-1 0.00000 -0.00001 0.00000 0.00001 -0.00001
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145 15G+2 0.00000 0.00001 0.00000 -0.00002 0.00000
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146 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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147 15G+3 0.00000 0.00000 -0.00001 0.00000 0.00000
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148 15G-3 0.00000 -0.00002 0.00000 0.00003 -0.00001
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149 15G+4 0.00000 -0.00001 0.00000 0.00002 0.00000
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|
150 15G-4 0.00000 0.00000 0.00001 0.00000 0.00000
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|
151 3 H 1S 0.00000 -0.00007 0.00013 -0.00007 -0.00008
|
|
152 2S -0.00002 0.00017 -0.00004 0.00002 -0.00014
|
|
153 3S 0.00017 -0.00129 0.00156 -0.00090 -0.00093
|
|
154 4S 0.00026 -0.00133 0.00065 -0.00037 -0.00040
|
|
155 5S 0.00000 -0.00004 0.00003 -0.00002 0.00005
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|
156 6PX 0.00000 0.00002 -0.00003 0.00002 0.00001
|
|
157 6PY 0.00000 -0.00001 0.00002 -0.00001 -0.00001
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|
158 6PZ 0.00000 -0.00001 0.00003 -0.00002 -0.00001
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|
159 7PX 0.00000 -0.00008 0.00005 -0.00002 0.00005
|
|
160 7PY 0.00000 0.00005 -0.00002 0.00002 -0.00003
|
|
161 7PZ 0.00000 0.00006 -0.00008 0.00004 0.00001
|
|
162 8PX -0.00006 0.00060 -0.00067 0.00044 0.00030
|
|
163 8PY 0.00003 -0.00035 0.00044 -0.00016 -0.00017
|
|
164 8PZ 0.00002 -0.00043 0.00077 -0.00045 -0.00030
|
|
165 9PX -0.00009 0.00053 -0.00035 0.00022 0.00013
|
|
166 9PY 0.00005 -0.00030 0.00022 -0.00009 -0.00008
|
|
167 9PZ 0.00005 -0.00038 0.00039 -0.00022 -0.00023
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|
168 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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169 10D+1 0.00000 -0.00003 0.00002 -0.00002 0.00000
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170 10D-1 0.00000 0.00001 -0.00002 0.00001 0.00000
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171 10D+2 0.00000 0.00001 -0.00001 0.00001 0.00000
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|
172 10D-2 0.00000 -0.00002 0.00002 -0.00001 0.00000
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|
173 11D 0 0.00000 0.00001 0.00002 -0.00001 0.00003
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|
174 11D+1 -0.00001 0.00013 -0.00015 0.00010 0.00004
|
|
175 11D-1 0.00000 -0.00007 0.00010 -0.00003 -0.00002
|
|
176 11D+2 0.00000 -0.00006 0.00003 -0.00007 -0.00003
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|
177 11D-2 -0.00001 0.00010 -0.00011 0.00003 0.00005
|
|
178 12D 0 -0.00001 0.00004 0.00011 -0.00006 -0.00008
|
|
179 12D+1 0.00000 0.00025 -0.00036 0.00025 0.00012
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|
180 12D-1 0.00000 -0.00014 0.00025 -0.00007 -0.00007
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181 12D+2 0.00001 -0.00012 0.00009 -0.00007 0.00000
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|
182 12D-2 -0.00001 0.00020 -0.00018 0.00009 0.00001
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|
183 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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184 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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185 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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186 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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187 13F-2 0.00000 0.00001 0.00000 0.00000 0.00000
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188 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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189 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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190 14F 0 0.00000 0.00007 -0.00006 0.00003 0.00001
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191 14F+1 0.00001 0.00003 -0.00007 0.00005 0.00001
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|
192 14F-1 0.00000 -0.00002 0.00005 -0.00001 0.00000
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|
193 14F+2 0.00000 -0.00006 0.00003 -0.00008 -0.00001
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|
194 14F-2 0.00000 0.00010 -0.00012 0.00003 0.00001
|
|
195 14F+3 0.00000 0.00000 0.00001 0.00002 0.00000
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|
196 14F-3 0.00000 -0.00007 0.00006 -0.00003 0.00001
|
|
197 15G 0 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
198 15G+1 0.00000 -0.00001 0.00001 -0.00001 0.00000
|
|
199 15G-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
200 15G+2 0.00000 -0.00001 0.00001 -0.00001 0.00000
|
|
201 15G-2 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00001 0.00000
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|
203 15G-3 0.00000 -0.00002 0.00002 -0.00001 -0.00001
|
|
204 15G+4 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
206 4 H 1S 0.00000 -0.00007 -0.00013 -0.00007 -0.00008
|
|
207 2S -0.00002 0.00017 0.00004 0.00002 -0.00014
|
|
208 3S 0.00017 -0.00129 -0.00156 -0.00090 -0.00093
|
|
209 4S 0.00026 -0.00133 -0.00065 -0.00037 -0.00040
|
|
210 5S 0.00000 -0.00004 -0.00003 -0.00002 0.00005
|
|
211 6PX 0.00000 -0.00002 -0.00003 -0.00002 -0.00001
|
|
212 6PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00001
|
|
213 6PZ 0.00000 -0.00001 -0.00003 -0.00002 -0.00001
|
|
214 7PX 0.00000 0.00008 0.00005 0.00002 -0.00005
|
|
215 7PY 0.00000 0.00005 0.00002 0.00002 -0.00003
|
|
216 7PZ 0.00000 0.00006 0.00008 0.00004 0.00001
|
|
217 8PX 0.00006 -0.00060 -0.00067 -0.00044 -0.00030
|
|
218 8PY 0.00003 -0.00035 -0.00044 -0.00016 -0.00017
|
|
219 8PZ 0.00002 -0.00043 -0.00077 -0.00045 -0.00030
|
|
220 9PX 0.00009 -0.00053 -0.00035 -0.00022 -0.00013
|
|
221 9PY 0.00005 -0.00030 -0.00022 -0.00009 -0.00008
|
|
222 9PZ 0.00005 -0.00038 -0.00039 -0.00022 -0.00023
|
|
223 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00000 0.00003 0.00002 0.00002 0.00000
|
|
225 10D-1 0.00000 0.00001 0.00002 0.00001 0.00000
|
|
226 10D+2 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
227 10D-2 0.00000 0.00002 0.00002 0.00001 0.00000
|
|
228 11D 0 0.00000 0.00001 -0.00002 -0.00001 0.00003
|
|
229 11D+1 0.00001 -0.00013 -0.00015 -0.00010 -0.00004
|
|
230 11D-1 0.00000 -0.00007 -0.00010 -0.00003 -0.00002
|
|
231 11D+2 0.00000 -0.00006 -0.00003 -0.00007 -0.00003
|
|
232 11D-2 0.00001 -0.00010 -0.00011 -0.00003 -0.00005
|
|
233 12D 0 -0.00001 0.00004 -0.00011 -0.00006 -0.00008
|
|
234 12D+1 0.00000 -0.00025 -0.00036 -0.00025 -0.00012
|
|
235 12D-1 0.00000 -0.00014 -0.00025 -0.00007 -0.00007
|
|
236 12D+2 0.00001 -0.00012 -0.00009 -0.00007 0.00000
|
|
237 12D-2 0.00001 -0.00020 -0.00018 -0.00009 -0.00001
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
242 13F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00007 0.00006 0.00003 0.00001
|
|
246 14F+1 -0.00001 -0.00003 -0.00007 -0.00005 -0.00001
|
|
247 14F-1 0.00000 -0.00002 -0.00005 -0.00001 0.00000
|
|
248 14F+2 0.00000 -0.00006 -0.00003 -0.00008 -0.00001
|
|
249 14F-2 0.00000 -0.00010 -0.00012 -0.00003 -0.00001
|
|
250 14F+3 0.00000 0.00000 0.00001 -0.00002 0.00000
|
|
251 14F-3 0.00000 -0.00007 -0.00006 -0.00003 0.00001
|
|
252 15G 0 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
253 15G+1 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
255 15G+2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
256 15G-2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
258 15G-3 0.00000 -0.00002 -0.00002 -0.00001 -0.00001
|
|
259 15G+4 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
260 15G-4 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
|
|
Eigenvalues -- -0.85310 -0.52003 -0.52003 -0.38905 0.08877
|
|
1 1 P 1S 0.06203 0.00000 0.00000 0.03016 0.02252
|
|
2 2S -0.08809 0.00000 0.00000 -0.04282 -0.03466
|
|
3 3S 0.26682 0.00000 0.00000 0.13909 0.09760
|
|
4 4S -0.12602 0.00000 0.00000 -0.05950 -0.09888
|
|
5 5S 0.31899 0.00000 0.00000 0.15981 0.53550
|
|
6 6S 0.42831 0.00000 0.00000 0.33065 -1.02086
|
|
7 7S 0.09835 0.00000 0.00000 0.22233 3.73553
|
|
8 8PX 0.00000 0.00000 -0.08554 0.00000 0.00000
|
|
9 8PY 0.00000 -0.08554 0.00000 0.00000 0.00000
|
|
10 8PZ 0.02230 0.00000 0.00000 -0.09979 0.01768
|
|
11 9PX 0.00000 0.00000 0.09834 0.00000 0.00000
|
|
12 9PY 0.00000 0.09834 0.00000 0.00000 0.00000
|
|
13 9PZ -0.02546 0.00000 0.00000 0.11621 -0.02849
|
|
14 10PX 0.00000 0.00000 0.03241 0.00000 0.00000
|
|
15 10PY 0.00000 0.03241 0.00000 0.00000 0.00000
|
|
16 10PZ -0.00586 0.00000 0.00000 0.04535 -0.03555
|
|
17 11PX 0.00000 0.00000 0.23622 0.00000 0.00000
|
|
18 11PY 0.00000 0.23622 0.00000 0.00000 0.00000
|
|
19 11PZ -0.05365 0.00000 0.00000 0.28891 -0.01524
|
|
20 12PX 0.00000 0.00000 0.25584 0.00000 0.00000
|
|
21 12PY 0.00000 0.25584 0.00000 0.00000 0.00000
|
|
22 12PZ -0.02720 0.00000 0.00000 0.34287 0.02267
|
|
23 13PX 0.00000 0.00000 0.04698 0.00000 0.00000
|
|
24 13PY 0.00000 0.04698 0.00000 0.00000 0.00000
|
|
25 13PZ -0.00006 0.00000 0.00000 0.17083 -1.35712
|
|
26 14D 0 0.00257 0.00000 0.00000 0.00043 0.05998
|
|
27 14D+1 0.00000 0.00000 -0.03731 0.00000 0.00000
|
|
28 14D-1 0.00000 -0.03731 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.03026 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.03026 0.00000 0.00000
|
|
31 15D 0 -0.00303 0.00000 0.00000 -0.00029 0.03394
|
|
32 15D+1 0.00000 0.00000 -0.05608 0.00000 0.00000
|
|
33 15D-1 0.00000 -0.05608 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.04434 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.04434 0.00000 0.00000
|
|
36 16D 0 -0.00071 0.00000 0.00000 0.00030 -0.00629
|
|
37 16D+1 0.00000 0.00000 -0.01716 0.00000 0.00000
|
|
38 16D-1 0.00000 -0.01716 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 -0.01291 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.01291 0.00000 0.00000
|
|
41 17D 0 -0.00038 0.00000 0.00000 -0.00004 0.00137
|
|
42 17D+1 0.00000 0.00000 -0.00842 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.00842 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.00647 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.00647 0.00000 0.00000
|
|
46 18F 0 0.00274 0.00000 0.00000 -0.00424 0.00615
|
|
47 18F+1 0.00000 0.00000 0.00232 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00232 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00768 0.00000 0.00000 0.00000
|
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50 18F-2 0.00000 0.00000 0.00768 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.00323 0.00000 0.00000 0.00078 -0.00334
|
|
53 19F 0 0.00302 0.00000 0.00000 -0.00280 -0.06361
|
|
54 19F+1 0.00000 0.00000 0.00245 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00245 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.01024 0.00000 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.01024 0.00000 0.00000
|
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 19F-3 -0.00302 0.00000 0.00000 0.00160 0.07429
|
|
60 20F 0 0.00300 0.00000 0.00000 -0.00226 0.00754
|
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61 20F+1 0.00000 0.00000 0.00103 0.00000 0.00000
|
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62 20F-1 0.00000 0.00103 0.00000 0.00000 0.00000
|
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63 20F+2 0.00000 0.00353 0.00000 0.00000 0.00000
|
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64 20F-2 0.00000 0.00000 0.00353 0.00000 0.00000
|
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.00338 0.00000 0.00000 0.00179 -0.00851
|
|
67 21G 0 -0.00074 0.00000 0.00000 -0.00001 0.00966
|
|
68 21G+1 0.00000 0.00000 0.00141 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00141 0.00000 0.00000 0.00000
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|
70 21G+2 0.00000 -0.00230 0.00000 0.00000 0.00000
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|
71 21G-2 0.00000 0.00000 -0.00230 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
73 21G-3 0.00097 0.00000 0.00000 0.00047 -0.03606
|
|
74 21G+4 0.00000 0.00087 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
76 22G 0 -0.00083 0.00000 0.00000 0.00035 0.00347
|
|
77 22G+1 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00064 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 -0.00067 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00163 0.00000 0.00000 -0.00060 -0.00651
|
|
83 22G+4 0.00000 0.00058 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
85 23H 0 0.00010 0.00000 0.00000 -0.00023 0.00284
|
|
86 23H+1 0.00000 0.00000 -0.00070 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.00070 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.00058 0.00000 0.00000 0.00035 0.00561
|
|
92 23H+4 0.00000 -0.00075 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00075 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00029 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.01909 0.03742 0.00000 -0.01346 -0.00213
|
|
97 2S 0.04370 0.08874 0.00000 -0.03184 -0.00041
|
|
98 3S 0.09447 0.18253 0.00000 -0.07253 0.05595
|
|
99 4S 0.07018 0.19765 0.00000 -0.09503 0.06852
|
|
100 5S 0.00669 0.07013 0.00000 -0.02611 -1.58562
|
|
101 6PX 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
102 6PY -0.00064 -0.00068 0.00000 0.00038 -0.00306
|
|
103 6PZ 0.00038 0.00068 0.00000 0.00021 0.00151
|
|
104 7PX 0.00000 0.00000 0.00092 0.00000 0.00000
|
|
105 7PY -0.00221 -0.00191 0.00000 0.00091 0.01218
|
|
106 7PZ 0.00120 0.00178 0.00000 0.00101 -0.00701
|
|
107 8PX 0.00000 0.00000 0.00563 0.00000 0.00000
|
|
108 8PY -0.01136 -0.00956 0.00000 0.00786 -0.08857
|
|
109 8PZ 0.00698 0.01022 0.00000 0.00222 0.05283
|
|
110 9PX 0.00000 0.00000 0.00712 0.00000 0.00000
|
|
111 9PY -0.00754 -0.00974 0.00000 0.00898 0.07849
|
|
112 9PZ 0.00481 0.01185 0.00000 0.00262 0.00972
|
|
113 10D 0 -0.00002 0.00002 0.00000 0.00008 -0.00013
|
|
114 10D+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
115 10D-1 -0.00012 -0.00014 0.00000 -0.00002 0.00065
|
|
116 10D+2 -0.00010 -0.00006 0.00000 0.00005 0.00057
|
|
117 10D-2 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
118 11D 0 -0.00014 0.00020 0.00000 0.00061 -0.00017
|
|
119 11D+1 0.00000 0.00000 0.00014 0.00000 0.00000
|
|
120 11D-1 -0.00089 -0.00115 0.00000 0.00003 -0.00484
|
|
121 11D+2 -0.00077 -0.00071 0.00000 0.00061 -0.00459
|
|
122 11D-2 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
123 12D 0 -0.00012 0.00076 0.00000 0.00117 0.00959
|
|
124 12D+1 0.00000 0.00000 0.00088 0.00000 0.00000
|
|
125 12D-1 -0.00168 -0.00370 0.00000 0.00067 -0.02007
|
|
126 12D+2 -0.00113 -0.00141 0.00000 0.00135 -0.00343
|
|
127 12D-2 0.00000 0.00000 -0.00216 0.00000 0.00000
|
|
128 13F 0 -0.00004 -0.00002 0.00000 0.00004 -0.00056
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 -0.00002 -0.00002 0.00000 -0.00005 0.00026
|
|
131 13F+2 -0.00006 -0.00005 0.00000 0.00004 -0.00045
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
134 13F-3 0.00005 0.00003 0.00000 -0.00005 0.00066
|
|
135 14F 0 -0.00007 -0.00059 0.00000 0.00015 0.00136
|
|
136 14F+1 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
137 14F-1 -0.00002 -0.00059 0.00000 -0.00008 -0.00358
|
|
138 14F+2 -0.00015 -0.00107 0.00000 0.00018 -0.00083
|
|
139 14F-2 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
141 14F-3 0.00005 0.00060 0.00000 -0.00016 -0.00166
|
|
142 15G 0 0.00000 -0.00010 0.00000 0.00000 -0.00011
|
|
143 15G+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
144 15G-1 0.00001 0.00007 0.00000 -0.00004 -0.00002
|
|
145 15G+2 0.00000 -0.00011 0.00000 -0.00001 -0.00009
|
|
146 15G-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
148 15G-3 0.00001 0.00016 0.00000 -0.00004 0.00011
|
|
149 15G+4 0.00000 0.00009 0.00000 -0.00003 0.00002
|
|
150 15G-4 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
151 3 H 1S 0.01909 -0.01871 0.03241 -0.01346 -0.00213
|
|
152 2S 0.04370 -0.04437 0.07685 -0.03184 -0.00041
|
|
153 3S 0.09447 -0.09126 0.15807 -0.07253 0.05595
|
|
154 4S 0.07018 -0.09882 0.17117 -0.09503 0.06852
|
|
155 5S 0.00669 -0.03507 0.06073 -0.02611 -1.58562
|
|
156 6PX -0.00055 0.00044 -0.00042 0.00033 -0.00265
|
|
157 6PY 0.00032 0.00008 0.00044 -0.00019 0.00153
|
|
158 6PZ 0.00038 -0.00034 0.00059 0.00021 0.00151
|
|
159 7PX -0.00191 0.00122 -0.00120 0.00078 0.01055
|
|
160 7PY 0.00110 0.00021 0.00122 -0.00045 -0.00609
|
|
161 7PZ 0.00120 -0.00089 0.00154 0.00101 -0.00701
|
|
162 8PX -0.00984 0.00658 -0.00576 0.00681 -0.07671
|
|
163 8PY 0.00568 0.00184 0.00658 -0.00393 0.04429
|
|
164 8PZ 0.00698 -0.00511 0.00885 0.00222 0.05283
|
|
165 9PX -0.00653 0.00730 -0.00552 0.00778 0.06797
|
|
166 9PY 0.00377 0.00291 0.00730 -0.00449 -0.03924
|
|
167 9PZ 0.00481 -0.00592 0.01026 0.00262 0.00972
|
|
168 10D 0 -0.00002 -0.00001 0.00001 0.00008 -0.00013
|
|
169 10D+1 -0.00011 0.00008 -0.00010 -0.00002 0.00057
|
|
170 10D-1 0.00006 0.00000 0.00008 0.00001 -0.00033
|
|
171 10D+2 0.00005 -0.00005 0.00000 -0.00002 -0.00029
|
|
172 10D-2 -0.00008 0.00000 -0.00005 0.00004 0.00050
|
|
173 11D 0 -0.00014 -0.00010 0.00017 0.00061 -0.00017
|
|
174 11D+1 -0.00077 0.00056 -0.00083 0.00003 -0.00419
|
|
175 11D-1 0.00045 -0.00019 0.00056 -0.00001 0.00242
|
|
176 11D+2 0.00039 -0.00070 0.00000 -0.00030 0.00230
|
|
177 11D-2 -0.00067 0.00000 -0.00070 0.00053 -0.00398
|
|
178 12D 0 -0.00012 -0.00038 0.00066 0.00117 0.00959
|
|
179 12D+1 -0.00146 0.00198 -0.00255 0.00058 -0.01738
|
|
180 12D-1 0.00084 -0.00027 0.00198 -0.00033 0.01003
|
|
181 12D+2 0.00056 -0.00197 -0.00033 -0.00068 0.00172
|
|
182 12D-2 -0.00098 -0.00033 -0.00160 0.00117 -0.00297
|
|
183 13F 0 -0.00004 0.00001 -0.00002 0.00004 -0.00056
|
|
184 13F+1 -0.00002 0.00001 -0.00001 -0.00004 0.00022
|
|
185 13F-1 0.00001 0.00000 0.00001 0.00002 -0.00013
|
|
186 13F+2 0.00003 -0.00001 0.00002 -0.00002 0.00023
|
|
187 13F-2 -0.00005 0.00002 -0.00003 0.00003 -0.00039
|
|
188 13F+3 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
189 13F-3 0.00005 -0.00001 0.00002 -0.00005 0.00066
|
|
190 14F 0 -0.00007 0.00029 -0.00051 0.00015 0.00136
|
|
191 14F+1 -0.00002 0.00021 -0.00047 -0.00007 -0.00310
|
|
192 14F-1 0.00001 -0.00022 0.00021 0.00004 0.00179
|
|
193 14F+2 0.00008 -0.00047 0.00035 -0.00009 0.00042
|
|
194 14F-2 -0.00013 0.00035 -0.00087 0.00015 -0.00072
|
|
195 14F+3 0.00000 0.00040 0.00023 0.00000 0.00000
|
|
196 14F-3 0.00005 -0.00030 0.00052 -0.00016 -0.00166
|
|
197 15G 0 0.00000 0.00005 -0.00009 0.00000 -0.00011
|
|
198 15G+1 0.00001 -0.00003 0.00005 -0.00004 -0.00002
|
|
199 15G-1 -0.00001 0.00001 -0.00003 0.00002 0.00001
|
|
200 15G+2 0.00000 -0.00002 0.00005 0.00000 0.00005
|
|
201 15G-2 0.00000 0.00005 -0.00008 0.00000 -0.00008
|
|
202 15G+3 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
203 15G-3 0.00001 -0.00008 0.00014 -0.00004 0.00011
|
|
204 15G+4 0.00000 -0.00001 -0.00006 0.00001 -0.00001
|
|
205 15G-4 0.00000 0.00006 -0.00006 0.00002 -0.00001
|
|
206 4 H 1S 0.01909 -0.01871 -0.03241 -0.01346 -0.00213
|
|
207 2S 0.04370 -0.04437 -0.07685 -0.03184 -0.00041
|
|
208 3S 0.09447 -0.09126 -0.15807 -0.07253 0.05595
|
|
209 4S 0.07018 -0.09882 -0.17117 -0.09503 0.06852
|
|
210 5S 0.00669 -0.03507 -0.06073 -0.02611 -1.58562
|
|
211 6PX 0.00055 -0.00044 -0.00042 -0.00033 0.00265
|
|
212 6PY 0.00032 0.00008 -0.00044 -0.00019 0.00153
|
|
213 6PZ 0.00038 -0.00034 -0.00059 0.00021 0.00151
|
|
214 7PX 0.00191 -0.00122 -0.00120 -0.00078 -0.01055
|
|
215 7PY 0.00110 0.00021 -0.00122 -0.00045 -0.00609
|
|
216 7PZ 0.00120 -0.00089 -0.00154 0.00101 -0.00701
|
|
217 8PX 0.00984 -0.00658 -0.00576 -0.00681 0.07671
|
|
218 8PY 0.00568 0.00184 -0.00658 -0.00393 0.04429
|
|
219 8PZ 0.00698 -0.00511 -0.00885 0.00222 0.05283
|
|
220 9PX 0.00653 -0.00730 -0.00552 -0.00778 -0.06797
|
|
221 9PY 0.00377 0.00291 -0.00730 -0.00449 -0.03924
|
|
222 9PZ 0.00481 -0.00592 -0.01026 0.00262 0.00972
|
|
223 10D 0 -0.00002 -0.00001 -0.00001 0.00008 -0.00013
|
|
224 10D+1 0.00011 -0.00008 -0.00010 0.00002 -0.00057
|
|
225 10D-1 0.00006 0.00000 -0.00008 0.00001 -0.00033
|
|
226 10D+2 0.00005 -0.00005 0.00000 -0.00002 -0.00029
|
|
227 10D-2 0.00008 0.00000 -0.00005 -0.00004 -0.00050
|
|
228 11D 0 -0.00014 -0.00010 -0.00017 0.00061 -0.00017
|
|
229 11D+1 0.00077 -0.00056 -0.00083 -0.00003 0.00419
|
|
230 11D-1 0.00045 -0.00019 -0.00056 -0.00001 0.00242
|
|
231 11D+2 0.00039 -0.00070 0.00000 -0.00030 0.00230
|
|
232 11D-2 0.00067 0.00000 -0.00070 -0.00053 0.00398
|
|
233 12D 0 -0.00012 -0.00038 -0.00066 0.00117 0.00959
|
|
234 12D+1 0.00146 -0.00198 -0.00255 -0.00058 0.01738
|
|
235 12D-1 0.00084 -0.00027 -0.00198 -0.00033 0.01003
|
|
236 12D+2 0.00056 -0.00197 0.00033 -0.00068 0.00172
|
|
237 12D-2 0.00098 0.00033 -0.00160 -0.00117 0.00297
|
|
238 13F 0 -0.00004 0.00001 0.00002 0.00004 -0.00056
|
|
239 13F+1 0.00002 -0.00001 -0.00001 0.00004 -0.00022
|
|
240 13F-1 0.00001 0.00000 -0.00001 0.00002 -0.00013
|
|
241 13F+2 0.00003 -0.00001 -0.00002 -0.00002 0.00023
|
|
242 13F-2 0.00005 -0.00002 -0.00003 -0.00003 0.00039
|
|
243 13F+3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
244 13F-3 0.00005 -0.00001 -0.00002 -0.00005 0.00066
|
|
245 14F 0 -0.00007 0.00029 0.00051 0.00015 0.00136
|
|
246 14F+1 0.00002 -0.00021 -0.00047 0.00007 0.00310
|
|
247 14F-1 0.00001 -0.00022 -0.00021 0.00004 0.00179
|
|
248 14F+2 0.00008 -0.00047 -0.00035 -0.00009 0.00042
|
|
249 14F-2 0.00013 -0.00035 -0.00087 -0.00015 0.00072
|
|
250 14F+3 0.00000 -0.00040 0.00023 0.00000 0.00000
|
|
251 14F-3 0.00005 -0.00030 -0.00052 -0.00016 -0.00166
|
|
252 15G 0 0.00000 0.00005 0.00009 0.00000 -0.00011
|
|
253 15G+1 -0.00001 0.00003 0.00005 0.00004 0.00002
|
|
254 15G-1 -0.00001 0.00001 0.00003 0.00002 0.00001
|
|
255 15G+2 0.00000 -0.00002 -0.00005 0.00000 0.00005
|
|
256 15G-2 0.00000 -0.00005 -0.00008 0.00000 0.00008
|
|
257 15G+3 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
258 15G-3 0.00001 -0.00008 -0.00014 -0.00004 0.00011
|
|
259 15G+4 0.00000 -0.00001 0.00006 0.00001 -0.00001
|
|
260 15G-4 0.00000 -0.00006 -0.00006 -0.00002 0.00001
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.13069 0.13069 0.16288 0.16288 0.21767
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.01344
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.01599
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.06371
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.10049
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.68923
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.75730
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -1.60030
|
|
8 8PX -0.04686 0.00000 0.00000 -0.03091 0.00000
|
|
9 8PY 0.00000 -0.04686 -0.03091 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.04872
|
|
11 9PX 0.05519 0.00000 0.00000 0.03731 0.00000
|
|
12 9PY 0.00000 0.05519 0.03731 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.06220
|
|
14 10PX 0.02675 0.00000 0.00000 0.03649 0.00000
|
|
15 10PY 0.00000 0.02675 0.03649 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.04925
|
|
17 11PX 0.13034 0.00000 0.00000 0.05425 0.00000
|
|
18 11PY 0.00000 0.13034 0.05425 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.13019
|
|
20 12PX 0.56373 0.00000 0.00000 -2.71355 0.00000
|
|
21 12PY 0.00000 0.56373 -2.71355 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -1.17087
|
|
23 13PX 1.98034 0.00000 0.00000 -0.66742 0.00000
|
|
24 13PY 0.00000 1.98034 -0.66742 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 2.21979
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 -0.26858
|
|
27 14D+1 -0.36911 0.00000 0.00000 1.56349 0.00000
|
|
28 14D-1 0.00000 -0.36911 1.56349 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.17374 0.95446 0.00000 0.00000
|
|
30 14D-2 -0.17374 0.00000 0.00000 0.95446 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 -0.01570
|
|
32 15D+1 0.10166 0.00000 0.00000 0.17860 0.00000
|
|
33 15D-1 0.00000 0.10166 0.17860 0.00000 0.00000
|
|
34 15D+2 0.00000 0.09219 0.08394 0.00000 0.00000
|
|
35 15D-2 0.09219 0.00000 0.00000 0.08394 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.00044
|
|
37 16D+1 0.00680 0.00000 0.00000 -0.02484 0.00000
|
|
38 16D-1 0.00000 0.00680 -0.02484 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00583 -0.00874 0.00000 0.00000
|
|
40 16D-2 0.00583 0.00000 0.00000 -0.00874 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.00136
|
|
42 17D+1 0.01081 0.00000 0.00000 -0.00311 0.00000
|
|
43 17D-1 0.00000 0.01081 -0.00311 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00919 -0.00426 0.00000 0.00000
|
|
45 17D-2 0.00919 0.00000 0.00000 -0.00426 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.06553
|
|
47 18F+1 0.05505 0.00000 0.00000 -0.22651 0.00000
|
|
48 18F-1 0.00000 0.05505 -0.22651 0.00000 0.00000
|
|
49 18F+2 0.00000 0.08214 -0.39458 0.00000 0.00000
|
|
50 18F-2 0.08214 0.00000 0.00000 -0.39458 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.08881
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.14862
|
|
54 19F+1 -0.00326 0.00000 0.00000 0.01349 0.00000
|
|
55 19F-1 0.00000 -0.00326 0.01349 0.00000 0.00000
|
|
56 19F+2 0.00000 -0.04778 0.07506 0.00000 0.00000
|
|
57 19F-2 -0.04778 0.00000 0.00000 0.07506 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.15991
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.03252
|
|
61 20F+1 -0.00183 0.00000 0.00000 -0.00865 0.00000
|
|
62 20F-1 0.00000 -0.00183 -0.00865 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00308 -0.02940 0.00000 0.00000
|
|
64 20F-2 0.00308 0.00000 0.00000 -0.02940 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.03491
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.06205
|
|
68 21G+1 -0.01216 0.00000 0.00000 -0.00067 0.00000
|
|
69 21G-1 0.00000 -0.01216 -0.00067 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.00189 -0.00050 0.00000 0.00000
|
|
71 21G-2 -0.00189 0.00000 0.00000 -0.00050 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.15016
|
|
74 21G+4 0.00000 -0.00329 -0.02505 0.00000 0.00000
|
|
75 21G-4 0.00329 0.00000 0.00000 0.02505 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00060
|
|
77 22G+1 -0.00152 0.00000 0.00000 -0.00276 0.00000
|
|
78 22G-1 0.00000 -0.00152 -0.00276 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00329 -0.00129 0.00000 0.00000
|
|
80 22G-2 0.00329 0.00000 0.00000 -0.00129 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.00661
|
|
83 22G+4 0.00000 -0.00252 -0.00120 0.00000 0.00000
|
|
84 22G-4 0.00252 0.00000 0.00000 0.00120 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.00160
|
|
86 23H+1 0.00230 0.00000 0.00000 -0.00071 0.00000
|
|
87 23H-1 0.00000 0.00230 -0.00071 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00177 0.00092 0.00000 0.00000
|
|
89 23H-2 0.00177 0.00000 0.00000 0.00092 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.02548
|
|
92 23H+4 0.00000 0.00316 0.00372 0.00000 0.00000
|
|
93 23H-4 -0.00316 0.00000 0.00000 -0.00372 0.00000
|
|
94 23H+5 0.00187 0.00000 0.00000 -0.00368 0.00000
|
|
95 23H-5 0.00000 -0.00187 0.00368 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.01735 0.00944 0.00000 0.00305
|
|
97 2S 0.00000 -0.03257 0.02521 0.00000 0.05710
|
|
98 3S 0.00000 -0.08772 -0.05504 0.00000 -0.48371
|
|
99 4S 0.00000 -0.88435 4.95922 0.00000 0.75896
|
|
100 5S 0.00000 -1.97799 -2.17773 0.00000 0.21003
|
|
101 6PX 0.00114 0.00000 0.00000 -0.00058 0.00000
|
|
102 6PY 0.00000 -0.00119 -0.00428 0.00000 -0.00021
|
|
103 6PZ 0.00000 0.00213 0.00120 0.00000 0.00213
|
|
104 7PX -0.00158 0.00000 0.00000 0.00120 0.00000
|
|
105 7PY 0.00000 0.00559 0.01717 0.00000 -0.00315
|
|
106 7PZ 0.00000 -0.00804 -0.00429 0.00000 -0.00643
|
|
107 8PX 0.01937 0.00000 0.00000 -0.00539 0.00000
|
|
108 8PY 0.00000 -0.04812 -0.05075 0.00000 0.11606
|
|
109 8PZ 0.00000 0.05501 0.01395 0.00000 -0.04613
|
|
110 9PX -0.05266 0.00000 0.00000 0.18376 0.00000
|
|
111 9PY 0.00000 0.25784 -1.13580 0.00000 -0.15395
|
|
112 9PZ 0.00000 -0.13325 0.67874 0.00000 -0.09086
|
|
113 10D 0 0.00000 0.00059 -0.00162 0.00000 0.00023
|
|
114 10D+1 0.00079 0.00000 0.00000 -0.00246 0.00000
|
|
115 10D-1 0.00000 0.00097 -0.00274 0.00000 -0.00226
|
|
116 10D+2 0.00000 0.00089 -0.00286 0.00000 -0.00229
|
|
117 10D-2 0.00043 0.00000 0.00000 -0.00121 0.00000
|
|
118 11D 0 0.00000 -0.00260 0.00795 0.00000 -0.00035
|
|
119 11D+1 -0.00240 0.00000 0.00000 0.01007 0.00000
|
|
120 11D-1 0.00000 -0.00584 0.01586 0.00000 0.01759
|
|
121 11D+2 0.00000 -0.00505 0.01617 0.00000 0.01608
|
|
122 11D-2 -0.00278 0.00000 0.00000 0.00672 0.00000
|
|
123 12D 0 0.00000 0.01573 -0.02608 0.00000 -0.01319
|
|
124 12D+1 0.00814 0.00000 0.00000 -0.00785 0.00000
|
|
125 12D-1 0.00000 -0.00125 -0.12119 0.00000 -0.02055
|
|
126 12D+2 0.00000 0.01093 -0.10644 0.00000 -0.03504
|
|
127 12D-2 0.01491 0.00000 0.00000 -0.06458 0.00000
|
|
128 13F 0 0.00000 -0.00021 0.00038 0.00000 0.00190
|
|
129 13F+1 -0.00001 0.00000 0.00000 -0.00014 0.00000
|
|
130 13F-1 0.00000 -0.00012 0.00066 0.00000 0.00056
|
|
131 13F+2 0.00000 -0.00040 0.00150 0.00000 0.00186
|
|
132 13F-2 -0.00022 0.00000 0.00000 0.00118 0.00000
|
|
133 13F+3 -0.00043 0.00000 0.00000 0.00112 0.00000
|
|
134 13F-3 0.00000 0.00029 -0.00058 0.00000 -0.00221
|
|
135 14F 0 0.00000 0.00019 -0.00474 0.00000 -0.00844
|
|
136 14F+1 0.00024 0.00000 0.00000 0.00086 0.00000
|
|
137 14F-1 0.00000 -0.00127 -0.00611 0.00000 -0.00091
|
|
138 14F+2 0.00000 -0.00006 -0.01361 0.00000 -0.00767
|
|
139 14F-2 0.00102 0.00000 0.00000 -0.00938 0.00000
|
|
140 14F+3 0.00259 0.00000 0.00000 -0.01050 0.00000
|
|
141 14F-3 0.00000 -0.00080 0.00656 0.00000 0.00953
|
|
142 15G 0 0.00000 -0.00002 -0.00038 0.00000 -0.00005
|
|
143 15G+1 -0.00003 0.00000 0.00000 -0.00010 0.00000
|
|
144 15G-1 0.00000 -0.00005 0.00023 0.00000 0.00021
|
|
145 15G+2 0.00000 -0.00005 -0.00058 0.00000 -0.00032
|
|
146 15G-2 0.00003 0.00000 0.00000 -0.00007 0.00000
|
|
147 15G+3 -0.00001 0.00000 0.00000 -0.00046 0.00000
|
|
148 15G-3 0.00000 -0.00004 0.00086 0.00000 0.00017
|
|
149 15G+4 0.00000 -0.00004 0.00030 0.00000 0.00022
|
|
150 15G-4 -0.00004 0.00000 0.00000 0.00053 0.00000
|
|
151 3 H 1S -0.01503 0.00868 -0.00472 0.00817 0.00305
|
|
152 2S -0.02821 0.01629 -0.01261 0.02183 0.05710
|
|
153 3S -0.07597 0.04386 0.02752 -0.04767 -0.48371
|
|
154 4S -0.76587 0.44218 -2.47961 4.29481 0.75896
|
|
155 5S -1.71299 0.98900 1.08887 -1.88597 0.21003
|
|
156 6PX -0.00061 0.00101 0.00160 -0.00335 -0.00018
|
|
157 6PY 0.00101 0.00056 -0.00151 0.00160 0.00010
|
|
158 6PZ 0.00184 -0.00106 -0.00060 0.00104 0.00213
|
|
159 7PX 0.00379 -0.00310 -0.00691 0.01318 -0.00273
|
|
160 7PY -0.00310 0.00021 0.00519 -0.00691 0.00158
|
|
161 7PZ -0.00696 0.00402 0.00214 -0.00371 -0.00643
|
|
162 8PX -0.03125 0.02922 0.01964 -0.03941 0.10051
|
|
163 8PY 0.02922 0.00249 -0.01673 0.01964 -0.05803
|
|
164 8PZ 0.04764 -0.02751 -0.00697 0.01208 -0.04613
|
|
165 9PX 0.18021 -0.13445 0.57139 -0.80591 -0.13333
|
|
166 9PY -0.13445 0.02496 -0.14613 0.57139 0.07698
|
|
167 9PZ -0.11540 0.06663 -0.33937 0.58780 -0.09086
|
|
168 10D 0 0.00051 -0.00030 0.00081 -0.00141 0.00023
|
|
169 10D+1 0.00092 -0.00007 0.00012 -0.00267 -0.00196
|
|
170 10D-1 -0.00007 0.00084 -0.00253 0.00012 0.00113
|
|
171 10D+2 -0.00020 0.00054 -0.00162 0.00072 0.00115
|
|
172 10D-2 0.00077 -0.00020 0.00072 -0.00245 -0.00198
|
|
173 11D 0 -0.00225 0.00130 -0.00398 0.00689 -0.00035
|
|
174 11D+1 -0.00498 0.00149 -0.00251 0.01441 0.01523
|
|
175 11D-1 0.00149 -0.00326 0.01152 -0.00251 -0.00879
|
|
176 11D+2 0.00098 -0.00335 0.00908 -0.00409 -0.00804
|
|
177 11D-2 -0.00449 0.00098 -0.00409 0.01381 0.01393
|
|
178 12D 0 0.01362 -0.00787 0.01304 -0.02259 -0.01319
|
|
179 12D+1 0.00110 0.00407 0.04908 -0.09286 -0.01780
|
|
180 12D-1 0.00407 0.00579 -0.03619 0.04908 0.01027
|
|
181 12D+2 0.00173 0.01392 -0.07505 0.01813 0.01752
|
|
182 12D-2 0.01192 0.00173 0.01813 -0.09598 -0.03034
|
|
183 13F 0 -0.00018 0.00010 -0.00019 0.00033 0.00190
|
|
184 13F+1 -0.00010 0.00005 -0.00035 0.00046 0.00048
|
|
185 13F-1 0.00005 -0.00004 0.00006 -0.00035 -0.00028
|
|
186 13F+2 0.00008 -0.00027 0.00126 -0.00014 -0.00093
|
|
187 13F-2 -0.00036 0.00008 -0.00014 0.00142 0.00161
|
|
188 13F+3 0.00021 0.00037 -0.00097 -0.00056 0.00000
|
|
189 13F-3 0.00025 -0.00015 0.00029 -0.00050 -0.00221
|
|
190 14F 0 0.00017 -0.00010 0.00237 -0.00411 -0.00844
|
|
191 14F+1 -0.00089 0.00065 0.00302 -0.00437 -0.00079
|
|
192 14F-1 0.00065 -0.00013 -0.00088 0.00302 0.00046
|
|
193 14F+2 0.00047 0.00075 -0.01044 0.00183 0.00383
|
|
194 14F-2 0.00021 0.00047 0.00183 -0.01255 -0.00664
|
|
195 14F+3 -0.00130 -0.00225 0.00909 0.00525 0.00000
|
|
196 14F-3 -0.00070 0.00040 -0.00328 0.00568 0.00953
|
|
197 15G 0 -0.00002 0.00001 0.00019 -0.00033 -0.00005
|
|
198 15G+1 -0.00005 0.00001 -0.00014 0.00015 0.00019
|
|
199 15G-1 0.00001 -0.00003 -0.00001 -0.00014 -0.00011
|
|
200 15G+2 0.00003 0.00001 -0.00020 0.00022 0.00016
|
|
201 15G-2 -0.00003 0.00003 0.00022 -0.00045 -0.00028
|
|
202 15G+3 0.00000 0.00001 0.00040 0.00023 0.00000
|
|
203 15G-3 -0.00003 0.00002 -0.00043 0.00074 0.00017
|
|
204 15G+4 0.00004 0.00002 -0.00032 -0.00036 -0.00011
|
|
205 15G-4 0.00002 -0.00004 0.00036 -0.00010 -0.00019
|
|
206 4 H 1S 0.01503 0.00868 -0.00472 -0.00817 0.00305
|
|
207 2S 0.02821 0.01629 -0.01261 -0.02183 0.05710
|
|
208 3S 0.07597 0.04386 0.02752 0.04767 -0.48371
|
|
209 4S 0.76587 0.44218 -2.47961 -4.29481 0.75896
|
|
210 5S 1.71299 0.98900 1.08887 1.88597 0.21003
|
|
211 6PX -0.00061 -0.00101 -0.00160 -0.00335 0.00018
|
|
212 6PY -0.00101 0.00056 -0.00151 -0.00160 0.00010
|
|
213 6PZ -0.00184 -0.00106 -0.00060 -0.00104 0.00213
|
|
214 7PX 0.00379 0.00310 0.00691 0.01318 0.00273
|
|
215 7PY 0.00310 0.00021 0.00519 0.00691 0.00158
|
|
216 7PZ 0.00696 0.00402 0.00214 0.00371 -0.00643
|
|
217 8PX -0.03125 -0.02922 -0.01964 -0.03941 -0.10051
|
|
218 8PY -0.02922 0.00249 -0.01673 -0.01964 -0.05803
|
|
219 8PZ -0.04764 -0.02751 -0.00697 -0.01208 -0.04613
|
|
220 9PX 0.18021 0.13445 -0.57139 -0.80591 0.13333
|
|
221 9PY 0.13445 0.02496 -0.14613 -0.57139 0.07698
|
|
222 9PZ 0.11540 0.06663 -0.33937 -0.58780 -0.09086
|
|
223 10D 0 -0.00051 -0.00030 0.00081 0.00141 0.00023
|
|
224 10D+1 0.00092 0.00007 -0.00012 -0.00267 0.00196
|
|
225 10D-1 0.00007 0.00084 -0.00253 -0.00012 0.00113
|
|
226 10D+2 0.00020 0.00054 -0.00162 -0.00072 0.00115
|
|
227 10D-2 0.00077 0.00020 -0.00072 -0.00245 0.00198
|
|
228 11D 0 0.00225 0.00130 -0.00398 -0.00689 -0.00035
|
|
229 11D+1 -0.00498 -0.00149 0.00251 0.01441 -0.01523
|
|
230 11D-1 -0.00149 -0.00326 0.01152 0.00251 -0.00879
|
|
231 11D+2 -0.00098 -0.00335 0.00908 0.00409 -0.00804
|
|
232 11D-2 -0.00449 -0.00098 0.00409 0.01381 -0.01393
|
|
233 12D 0 -0.01362 -0.00787 0.01304 0.02259 -0.01319
|
|
234 12D+1 0.00110 -0.00407 -0.04908 -0.09286 0.01780
|
|
235 12D-1 -0.00407 0.00579 -0.03619 -0.04908 0.01027
|
|
236 12D+2 -0.00173 0.01392 -0.07505 -0.01813 0.01752
|
|
237 12D-2 0.01192 -0.00173 -0.01813 -0.09598 0.03034
|
|
238 13F 0 0.00018 0.00010 -0.00019 -0.00033 0.00190
|
|
239 13F+1 -0.00010 -0.00005 0.00035 0.00046 -0.00048
|
|
240 13F-1 -0.00005 -0.00004 0.00006 0.00035 -0.00028
|
|
241 13F+2 -0.00008 -0.00027 0.00126 0.00014 -0.00093
|
|
242 13F-2 -0.00036 -0.00008 0.00014 0.00142 -0.00161
|
|
243 13F+3 0.00021 -0.00037 0.00097 -0.00056 0.00000
|
|
244 13F-3 -0.00025 -0.00015 0.00029 0.00050 -0.00221
|
|
245 14F 0 -0.00017 -0.00010 0.00237 0.00411 -0.00844
|
|
246 14F+1 -0.00089 -0.00065 -0.00302 -0.00437 0.00079
|
|
247 14F-1 -0.00065 -0.00013 -0.00088 -0.00302 0.00046
|
|
248 14F+2 -0.00047 0.00075 -0.01044 -0.00183 0.00383
|
|
249 14F-2 0.00021 -0.00047 -0.00183 -0.01255 0.00664
|
|
250 14F+3 -0.00130 0.00225 -0.00909 0.00525 0.00000
|
|
251 14F-3 0.00070 0.00040 -0.00328 -0.00568 0.00953
|
|
252 15G 0 0.00002 0.00001 0.00019 0.00033 -0.00005
|
|
253 15G+1 -0.00005 -0.00001 0.00014 0.00015 -0.00019
|
|
254 15G-1 -0.00001 -0.00003 -0.00001 0.00014 -0.00011
|
|
255 15G+2 -0.00003 0.00001 -0.00020 -0.00022 0.00016
|
|
256 15G-2 -0.00003 -0.00003 -0.00022 -0.00045 0.00028
|
|
257 15G+3 0.00000 -0.00001 -0.00040 0.00023 0.00000
|
|
258 15G-3 0.00003 0.00002 -0.00043 -0.00074 0.00017
|
|
259 15G+4 -0.00004 0.00002 -0.00032 0.00036 -0.00011
|
|
260 15G-4 0.00002 0.00004 -0.00036 -0.00010 0.00019
|
|
16 17 18 19 20
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.32062 0.32574 0.32574 0.34163 0.34163
|
|
1 1 P 1S -0.00059 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00169 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00032 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.04718 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.95126 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 2.91483 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 5.71535 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.01979 0.00000 0.06818 0.00000
|
|
9 8PY 0.00000 0.00000 0.01979 0.00000 0.06818
|
|
10 8PZ 0.01607 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.02820 0.00000 -0.08307 0.00000
|
|
12 9PY 0.00000 0.00000 -0.02820 0.00000 -0.08307
|
|
13 9PZ -0.01334 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.02548 0.00000 -0.02707 0.00000
|
|
15 10PY 0.00000 0.00000 -0.02548 0.00000 -0.02707
|
|
16 10PZ 0.01942 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 -0.02989 0.00000 -0.29177 0.00000
|
|
18 11PY 0.00000 0.00000 -0.02989 0.00000 -0.29177
|
|
19 11PZ -0.02384 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.47996 0.00000 1.00985 0.00000
|
|
21 12PY 0.00000 0.00000 0.47996 0.00000 1.00985
|
|
22 12PZ -2.90086 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 1.12778 0.00000 2.85715 0.00000
|
|
24 13PY 0.00000 0.00000 1.12778 0.00000 2.85715
|
|
25 13PZ -0.97261 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.59447 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.15330 0.00000 -1.85009 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.15330 0.00000 -1.85009
|
|
29 14D+2 0.00000 0.00000 -0.99650 0.00000 -0.85731
|
|
30 14D-2 0.00000 -0.99650 0.00000 -0.85731 0.00000
|
|
31 15D 0 -0.01130 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -0.03702 0.00000 0.01862 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.03702 0.00000 0.01862
|
|
34 15D+2 0.00000 0.00000 -0.03236 0.00000 0.03258
|
|
35 15D-2 0.00000 -0.03236 0.00000 0.03258 0.00000
|
|
36 16D 0 0.08934 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.04597 0.00000 -0.06689 0.00000
|
|
38 16D-1 0.00000 0.00000 0.04597 0.00000 -0.06689
|
|
39 16D+2 0.00000 0.00000 -0.08015 0.00000 -0.01335
|
|
40 16D-2 0.00000 -0.08015 0.00000 -0.01335 0.00000
|
|
41 17D 0 0.01258 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00511 0.00000 -0.01275 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00511 0.00000 -0.01275
|
|
44 17D+2 0.00000 0.00000 -0.01354 0.00000 -0.00381
|
|
45 17D-2 0.00000 -0.01354 0.00000 -0.00381 0.00000
|
|
46 18F 0 0.26110 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.06300 0.00000 0.22442 0.00000
|
|
48 18F-1 0.00000 0.00000 0.06300 0.00000 0.22442
|
|
49 18F+2 0.00000 0.00000 0.14205 0.00000 0.34409
|
|
50 18F-2 0.00000 0.14205 0.00000 0.34409 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.32489 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.04007 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.02454 0.00000 0.01856 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.02454 0.00000 0.01856
|
|
56 19F+2 0.00000 0.00000 0.02944 0.00000 -0.07410
|
|
57 19F-2 0.00000 0.02944 0.00000 -0.07410 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.03449 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00199 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00640 0.00000 -0.00290 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00640 0.00000 -0.00290
|
|
63 20F+2 0.00000 0.00000 -0.00237 0.00000 0.00972
|
|
64 20F-2 0.00000 -0.00237 0.00000 0.00972 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.00559 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.06599 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00869 0.00000 -0.01872 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00869 0.00000 -0.01872
|
|
70 21G+2 0.00000 0.00000 -0.01705 0.00000 -0.03302
|
|
71 21G-2 0.00000 -0.01705 0.00000 -0.03302 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.08162 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.00005 0.00000 0.00426
|
|
75 21G-4 0.00000 0.00005 0.00000 -0.00426 0.00000
|
|
76 22G 0 0.00194 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.00138 0.00000 -0.00425 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.00138 0.00000 -0.00425
|
|
79 22G+2 0.00000 0.00000 0.00197 0.00000 0.00940
|
|
80 22G-2 0.00000 0.00197 0.00000 0.00940 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00088 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.00011 0.00000 -0.00754
|
|
84 22G-4 0.00000 0.00011 0.00000 0.00754 0.00000
|
|
85 23H 0 0.00767 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00031 0.00000 0.00211 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00031 0.00000 0.00211
|
|
88 23H+2 0.00000 0.00000 -0.00043 0.00000 0.00609
|
|
89 23H-2 0.00000 -0.00043 0.00000 0.00609 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.01380 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00303 0.00000 0.00579
|
|
93 23H-4 0.00000 -0.00303 0.00000 -0.00579 0.00000
|
|
94 23H+5 0.00000 -0.00356 0.00000 0.00321 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00356 0.00000 -0.00321
|
|
96 2 H 1S -0.00723 0.00000 0.00461 0.00000 0.01345
|
|
97 2S 0.00741 0.00000 0.03754 0.00000 0.08454
|
|
98 3S -0.18848 0.00000 -0.08140 0.00000 -0.08522
|
|
99 4S -2.83931 0.00000 -0.88150 0.00000 -2.06120
|
|
100 5S -0.59234 0.00000 -1.00712 0.00000 -2.74170
|
|
101 6PX 0.00000 0.00578 0.00000 0.00012 0.00000
|
|
102 6PY 0.00324 0.00000 -0.00254 0.00000 -0.00269
|
|
103 6PZ 0.00204 0.00000 -0.00126 0.00000 0.00586
|
|
104 7PX 0.00000 -0.03875 0.00000 -0.00033 0.00000
|
|
105 7PY -0.02402 0.00000 0.01562 0.00000 0.01604
|
|
106 7PZ -0.01472 0.00000 0.01066 0.00000 -0.03610
|
|
107 8PX 0.00000 0.09061 0.00000 0.01120 0.00000
|
|
108 8PY 0.10211 0.00000 -0.03279 0.00000 -0.08989
|
|
109 8PZ -0.00290 0.00000 -0.01963 0.00000 0.13438
|
|
110 9PX 0.00000 -0.22470 0.00000 -0.10952 0.00000
|
|
111 9PY 0.70479 0.00000 0.41480 0.00000 0.85595
|
|
112 9PZ -0.57219 0.00000 -0.12820 0.00000 -0.53121
|
|
113 10D 0 0.00166 0.00000 -0.00134 0.00000 0.00159
|
|
114 10D+1 0.00000 0.00234 0.00000 0.00159 0.00000
|
|
115 10D-1 -0.00011 0.00000 0.00089 0.00000 0.00173
|
|
116 10D+2 0.00221 0.00000 -0.00041 0.00000 0.00220
|
|
117 10D-2 0.00000 -0.00244 0.00000 0.00255 0.00000
|
|
118 11D 0 -0.00755 0.00000 0.00650 0.00000 -0.00884
|
|
119 11D+1 0.00000 -0.01031 0.00000 -0.00804 0.00000
|
|
120 11D-1 0.00115 0.00000 -0.00403 0.00000 -0.00899
|
|
121 11D+2 -0.01047 0.00000 0.00090 0.00000 -0.01197
|
|
122 11D-2 0.00000 0.01189 0.00000 -0.01163 0.00000
|
|
123 12D 0 0.03354 0.00000 -0.01002 0.00000 0.04778
|
|
124 12D+1 0.00000 0.02437 0.00000 0.01998 0.00000
|
|
125 12D-1 0.06680 0.00000 0.02392 0.00000 -0.02205
|
|
126 12D+2 0.08614 0.00000 0.00944 0.00000 0.02615
|
|
127 12D-2 0.00000 -0.03271 0.00000 0.04407 0.00000
|
|
128 13F 0 0.00047 0.00000 -0.00035 0.00000 -0.00013
|
|
129 13F+1 0.00000 0.00066 0.00000 -0.00016 0.00000
|
|
130 13F-1 -0.00090 0.00000 0.00052 0.00000 -0.00021
|
|
131 13F+2 -0.00017 0.00000 -0.00015 0.00000 -0.00012
|
|
132 13F-2 0.00000 -0.00168 0.00000 0.00054 0.00000
|
|
133 13F+3 0.00000 -0.00057 0.00000 -0.00070 0.00000
|
|
134 13F-3 -0.00013 0.00000 0.00099 0.00000 0.00009
|
|
135 14F 0 0.00139 0.00000 0.00277 0.00000 -0.00236
|
|
136 14F+1 0.00000 -0.00363 0.00000 -0.00005 0.00000
|
|
137 14F-1 0.00451 0.00000 -0.00304 0.00000 -0.00408
|
|
138 14F+2 0.00580 0.00000 0.00119 0.00000 -0.00562
|
|
139 14F-2 0.00000 0.00865 0.00000 -0.00166 0.00000
|
|
140 14F+3 0.00000 0.00277 0.00000 0.00364 0.00000
|
|
141 14F-3 -0.00228 0.00000 -0.00456 0.00000 0.00179
|
|
142 15G 0 0.00028 0.00000 0.00005 0.00000 -0.00024
|
|
143 15G+1 0.00000 0.00012 0.00000 -0.00015 0.00000
|
|
144 15G-1 -0.00022 0.00000 -0.00038 0.00000 0.00015
|
|
145 15G+2 0.00034 0.00000 -0.00017 0.00000 -0.00027
|
|
146 15G-2 0.00000 0.00033 0.00000 0.00016 0.00000
|
|
147 15G+3 0.00000 0.00051 0.00000 -0.00014 0.00000
|
|
148 15G-3 -0.00036 0.00000 0.00001 0.00000 0.00028
|
|
149 15G+4 -0.00001 0.00000 -0.00008 0.00000 0.00009
|
|
150 15G-4 0.00000 -0.00021 0.00000 0.00007 0.00000
|
|
151 3 H 1S -0.00723 0.00399 -0.00230 0.01165 -0.00673
|
|
152 2S 0.00741 0.03251 -0.01877 0.07321 -0.04227
|
|
153 3S -0.18848 -0.07049 0.04070 -0.07380 0.04261
|
|
154 4S -2.83931 -0.76340 0.44075 -1.78505 1.03060
|
|
155 5S -0.59234 -0.87219 0.50356 -2.37439 1.37085
|
|
156 6PX 0.00281 -0.00046 0.00360 -0.00199 0.00121
|
|
157 6PY -0.00162 0.00360 0.00370 0.00121 -0.00059
|
|
158 6PZ 0.00204 -0.00109 0.00063 0.00507 -0.00293
|
|
159 7PX -0.02081 0.00203 -0.02354 0.01195 -0.00709
|
|
160 7PY 0.01201 -0.02354 -0.02516 -0.00709 0.00376
|
|
161 7PZ -0.01472 0.00923 -0.00533 -0.03126 0.01805
|
|
162 8PX 0.08843 -0.00194 0.05343 -0.06462 0.04377
|
|
163 8PY -0.05105 0.05343 0.05976 0.04377 -0.01408
|
|
164 8PZ -0.00290 -0.01700 0.00982 0.11638 -0.06719
|
|
165 9PX 0.61036 0.25492 -0.27691 0.61458 -0.41806
|
|
166 9PY -0.35239 -0.27691 -0.06483 -0.41806 0.13185
|
|
167 9PZ -0.57219 -0.11103 0.06410 -0.46004 0.26560
|
|
168 10D 0 0.00166 -0.00116 0.00067 0.00138 -0.00080
|
|
169 10D+1 -0.00009 0.00125 0.00063 0.00169 -0.00006
|
|
170 10D-1 0.00005 0.00063 0.00197 -0.00006 0.00162
|
|
171 10D+2 -0.00110 -0.00088 -0.00193 0.00015 0.00246
|
|
172 10D-2 0.00191 -0.00092 -0.00088 0.00229 0.00015
|
|
173 11D 0 -0.00755 0.00563 -0.00325 -0.00765 0.00442
|
|
174 11D+1 0.00100 -0.00560 -0.00272 -0.00875 0.00041
|
|
175 11D-1 -0.00058 -0.00272 -0.00874 0.00041 -0.00828
|
|
176 11D+2 0.00523 0.00476 0.00914 0.00015 -0.01171
|
|
177 11D-2 -0.00906 0.00365 0.00476 -0.01189 0.00015
|
|
178 12D 0 0.03354 -0.00868 0.00501 0.04138 -0.02389
|
|
179 12D+1 0.05785 0.02403 0.00020 -0.01154 0.01820
|
|
180 12D-1 -0.03340 0.00020 0.02426 0.01820 0.00947
|
|
181 12D+2 -0.04307 -0.01825 -0.02217 0.00776 0.03959
|
|
182 12D-2 0.07460 -0.00110 -0.01825 0.03063 0.00776
|
|
183 13F 0 0.00047 -0.00031 0.00018 -0.00011 0.00007
|
|
184 13F+1 -0.00078 0.00055 0.00006 -0.00019 0.00002
|
|
185 13F-1 0.00045 0.00006 0.00063 0.00002 -0.00017
|
|
186 13F+2 0.00008 -0.00066 -0.00130 0.00029 0.00037
|
|
187 13F-2 -0.00014 -0.00054 -0.00066 0.00004 0.00029
|
|
188 13F+3 0.00000 0.00029 0.00050 0.00035 0.00061
|
|
189 13F-3 -0.00013 0.00086 -0.00050 0.00008 -0.00005
|
|
190 14F 0 0.00139 0.00240 -0.00138 -0.00204 0.00118
|
|
191 14F+1 0.00391 -0.00319 -0.00025 -0.00307 0.00175
|
|
192 14F-1 -0.00226 -0.00025 -0.00348 0.00175 -0.00106
|
|
193 14F+2 -0.00290 0.00323 0.00678 0.00171 -0.00265
|
|
194 14F-2 0.00502 0.00306 0.00323 -0.00463 0.00171
|
|
195 14F+3 0.00000 -0.00139 -0.00240 -0.00182 -0.00315
|
|
196 14F-3 -0.00228 -0.00395 0.00228 0.00155 -0.00089
|
|
197 15G 0 0.00028 0.00004 -0.00003 -0.00021 0.00012
|
|
198 15G+1 -0.00019 -0.00026 0.00022 0.00007 -0.00013
|
|
199 15G-1 0.00011 0.00022 -0.00001 -0.00013 -0.00007
|
|
200 15G+2 -0.00017 0.00022 0.00021 0.00019 0.00005
|
|
201 15G-2 0.00030 -0.00004 0.00022 -0.00016 0.00019
|
|
202 15G+3 0.00000 -0.00025 -0.00044 0.00007 0.00012
|
|
203 15G-3 -0.00036 0.00001 -0.00001 0.00024 -0.00014
|
|
204 15G+4 0.00001 0.00013 0.00014 -0.00007 -0.00003
|
|
205 15G-4 0.00001 0.00001 -0.00013 -0.00005 0.00007
|
|
206 4 H 1S -0.00723 -0.00399 -0.00230 -0.01165 -0.00673
|
|
207 2S 0.00741 -0.03251 -0.01877 -0.07321 -0.04227
|
|
208 3S -0.18848 0.07049 0.04070 0.07380 0.04261
|
|
209 4S -2.83931 0.76340 0.44075 1.78505 1.03060
|
|
210 5S -0.59234 0.87219 0.50356 2.37439 1.37085
|
|
211 6PX -0.00281 -0.00046 -0.00360 -0.00199 -0.00121
|
|
212 6PY -0.00162 -0.00360 0.00370 -0.00121 -0.00059
|
|
213 6PZ 0.00204 0.00109 0.00063 -0.00507 -0.00293
|
|
214 7PX 0.02081 0.00203 0.02354 0.01195 0.00709
|
|
215 7PY 0.01201 0.02354 -0.02516 0.00709 0.00376
|
|
216 7PZ -0.01472 -0.00923 -0.00533 0.03126 0.01805
|
|
217 8PX -0.08843 -0.00194 -0.05343 -0.06462 -0.04377
|
|
218 8PY -0.05105 -0.05343 0.05976 -0.04377 -0.01408
|
|
219 8PZ -0.00290 0.01700 0.00982 -0.11638 -0.06719
|
|
220 9PX -0.61036 0.25492 0.27691 0.61458 0.41806
|
|
221 9PY -0.35239 0.27691 -0.06483 0.41806 0.13185
|
|
222 9PZ -0.57219 0.11103 0.06410 0.46004 0.26560
|
|
223 10D 0 0.00166 0.00116 0.00067 -0.00138 -0.00080
|
|
224 10D+1 0.00009 0.00125 -0.00063 0.00169 0.00006
|
|
225 10D-1 0.00005 -0.00063 0.00197 0.00006 0.00162
|
|
226 10D+2 -0.00110 0.00088 -0.00193 -0.00015 0.00246
|
|
227 10D-2 -0.00191 -0.00092 0.00088 0.00229 -0.00015
|
|
228 11D 0 -0.00755 -0.00563 -0.00325 0.00765 0.00442
|
|
229 11D+1 -0.00100 -0.00560 0.00272 -0.00875 -0.00041
|
|
230 11D-1 -0.00058 0.00272 -0.00874 -0.00041 -0.00828
|
|
231 11D+2 0.00523 -0.00476 0.00914 -0.00015 -0.01171
|
|
232 11D-2 0.00906 0.00365 -0.00476 -0.01189 -0.00015
|
|
233 12D 0 0.03354 0.00868 0.00501 -0.04138 -0.02389
|
|
234 12D+1 -0.05785 0.02403 -0.00020 -0.01154 -0.01820
|
|
235 12D-1 -0.03340 -0.00020 0.02426 -0.01820 0.00947
|
|
236 12D+2 -0.04307 0.01825 -0.02217 -0.00776 0.03959
|
|
237 12D-2 -0.07460 -0.00110 0.01825 0.03063 -0.00776
|
|
238 13F 0 0.00047 0.00031 0.00018 0.00011 0.00007
|
|
239 13F+1 0.00078 0.00055 -0.00006 -0.00019 -0.00002
|
|
240 13F-1 0.00045 -0.00006 0.00063 -0.00002 -0.00017
|
|
241 13F+2 0.00008 0.00066 -0.00130 -0.00029 0.00037
|
|
242 13F-2 0.00014 -0.00054 0.00066 0.00004 -0.00029
|
|
243 13F+3 0.00000 0.00029 -0.00050 0.00035 -0.00061
|
|
244 13F-3 -0.00013 -0.00086 -0.00050 -0.00008 -0.00005
|
|
245 14F 0 0.00139 -0.00240 -0.00138 0.00204 0.00118
|
|
246 14F+1 -0.00391 -0.00319 0.00025 -0.00307 -0.00175
|
|
247 14F-1 -0.00226 0.00025 -0.00348 -0.00175 -0.00106
|
|
248 14F+2 -0.00290 -0.00323 0.00678 -0.00171 -0.00265
|
|
249 14F-2 -0.00502 0.00306 -0.00323 -0.00463 -0.00171
|
|
250 14F+3 0.00000 -0.00139 0.00240 -0.00182 0.00315
|
|
251 14F-3 -0.00228 0.00395 0.00228 -0.00155 -0.00089
|
|
252 15G 0 0.00028 -0.00004 -0.00003 0.00021 0.00012
|
|
253 15G+1 0.00019 -0.00026 -0.00022 0.00007 0.00013
|
|
254 15G-1 0.00011 -0.00022 -0.00001 0.00013 -0.00007
|
|
255 15G+2 -0.00017 -0.00022 0.00021 -0.00019 0.00005
|
|
256 15G-2 -0.00030 -0.00004 -0.00022 -0.00016 -0.00019
|
|
257 15G+3 0.00000 -0.00025 0.00044 0.00007 -0.00012
|
|
258 15G-3 -0.00036 -0.00001 -0.00001 -0.00024 -0.00014
|
|
259 15G+4 0.00001 -0.00013 0.00014 0.00007 -0.00003
|
|
260 15G-4 -0.00001 0.00001 0.00013 -0.00005 -0.00007
|
|
21 22 23 24 25
|
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 0.36426 0.41434 0.51211 0.51211 0.63900
|
|
1 1 P 1S -0.03412 0.02840 0.00000 0.00000 0.00000
|
|
2 2S 0.04580 -0.03447 0.00000 0.00000 0.00000
|
|
3 3S -0.16839 0.15490 0.00000 0.00000 0.00000
|
|
4 4S 0.10542 0.12834 0.00000 0.00000 0.00000
|
|
5 5S -1.88089 -2.43108 0.00000 0.00000 0.00000
|
|
6 6S 4.47815 8.26455 0.00000 0.00000 0.00000
|
|
7 7S 16.21433 5.21354 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.04947 0.00000
|
|
9 8PY 0.00000 0.00000 0.04947 0.00000 0.00000
|
|
10 8PZ -0.01272 0.06287 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.03755 0.00000
|
|
12 9PY 0.00000 0.00000 -0.03755 0.00000 0.00000
|
|
13 9PZ 0.03078 -0.03885 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.07711 0.00000
|
|
15 10PY 0.00000 0.00000 0.07711 0.00000 0.00000
|
|
16 10PZ 0.07639 0.10354 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00694 0.00000
|
|
18 11PY 0.00000 0.00000 0.00694 0.00000 0.00000
|
|
19 11PZ 0.02099 -0.33067 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -9.94743 0.00000
|
|
21 12PY 0.00000 0.00000 -9.94743 0.00000 0.00000
|
|
22 12PZ -5.71390 -5.16394 0.00000 0.00000 0.00000
|
|
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24 13PY 0.00000 0.00000 -0.89167 0.00000 0.00000
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25 13PZ -3.72037 -0.89318 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 5.20280 0.00000
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28 14D-1 0.00000 0.00000 5.20280 0.00000 0.00000
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29 14D+2 0.00000 0.00000 4.17259 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 4.17259 0.00000
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32 15D+1 0.00000 0.00000 0.00000 0.91559 0.00000
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33 15D-1 0.00000 0.00000 0.91559 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.69684 0.00000 0.00000
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38 16D-1 0.00000 0.00000 -0.10055 0.00000 0.00000
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39 16D+2 0.00000 0.00000 -0.07078 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 -0.07078 0.00000
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41 17D 0 -0.00546 -0.00846 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 0.02944 0.00000
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43 17D-1 0.00000 0.00000 0.02944 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.02248 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.02248 0.00000
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46 18F 0 0.66057 0.48702 0.00000 0.00000 0.00000
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47 18F+1 0.00000 0.00000 0.00000 -0.53857 0.00000
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48 18F-1 0.00000 0.00000 -0.53857 0.00000 0.00000
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49 18F+2 0.00000 0.00000 -1.32338 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 -1.32338 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.05886
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52 18F-3 -0.71507 -0.51870 0.00000 0.00000 0.00000
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53 19F 0 0.09729 0.27875 0.00000 0.00000 0.00000
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54 19F+1 0.00000 0.00000 0.00000 -0.12331 0.00000
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55 19F-1 0.00000 0.00000 -0.12331 0.00000 0.00000
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56 19F+2 0.00000 0.00000 -0.35424 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 -0.35424 0.00000
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58 19F+3 0.00000 0.00000 0.00000 0.00000 0.48275
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59 19F-3 -0.11852 -0.33105 0.00000 0.00000 0.00000
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60 20F 0 0.00438 -0.02428 0.00000 0.00000 0.00000
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61 20F+1 0.00000 0.00000 0.00000 0.00509 0.00000
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62 20F-1 0.00000 0.00000 0.00509 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.01857 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.01857 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.09344
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66 20F-3 -0.00204 0.03257 0.00000 0.00000 0.00000
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67 21G 0 -0.10688 -0.10744 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 -0.09608 0.00000
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69 21G-1 0.00000 0.00000 -0.09608 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.21903 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.21903 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.32623
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73 21G-3 0.18740 0.26264 0.00000 0.00000 0.00000
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74 21G+4 0.00000 0.00000 -0.10759 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.10759 0.00000
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76 22G 0 0.00315 -0.00947 0.00000 0.00000 0.00000
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77 22G+1 0.00000 0.00000 0.00000 -0.00476 0.00000
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78 22G-1 0.00000 0.00000 -0.00476 0.00000 0.00000
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79 22G+2 0.00000 0.00000 -0.00177 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 -0.00177 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.00679
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82 22G-3 -0.00498 0.01636 0.00000 0.00000 0.00000
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83 22G+4 0.00000 0.00000 -0.00610 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00610 0.00000
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85 23H 0 0.00237 -0.00851 0.00000 0.00000 0.00000
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86 23H+1 0.00000 0.00000 0.00000 0.03436 0.00000
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87 23H-1 0.00000 0.00000 0.03436 0.00000 0.00000
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88 23H+2 0.00000 0.00000 -0.00309 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 -0.00309 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.04795
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91 23H-3 -0.02058 -0.03421 0.00000 0.00000 0.00000
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92 23H+4 0.00000 0.00000 0.03336 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 -0.03336 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.01783 0.00000
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95 23H-5 0.00000 0.00000 -0.01783 0.00000 0.00000
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96 2 H 1S -0.00111 -0.01459 0.00962 0.00000 0.00000
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97 2S 0.08094 0.01048 -0.17001 0.00000 0.00000
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98 3S -0.40813 -0.59760 1.21549 0.00000 0.00000
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99 4S -5.70079 -5.16865 12.90327 0.00000 0.00000
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100 5S -2.62728 0.21491 -1.48693 0.00000 0.00000
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101 6PX 0.00000 0.00000 0.00000 0.00045 -0.00599
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102 6PY -0.00145 0.00517 -0.00685 0.00000 0.00000
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103 6PZ -0.00158 -0.00567 0.00381 0.00000 0.00000
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104 7PX 0.00000 0.00000 0.00000 -0.00462 0.03474
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105 7PY 0.00692 -0.04277 0.06324 0.00000 0.00000
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106 7PZ 0.00985 0.03944 -0.03887 0.00000 0.00000
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107 8PX 0.00000 0.00000 0.00000 -0.00548 -0.04931
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108 8PY 0.07290 0.30038 -0.47284 0.00000 0.00000
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109 8PZ -0.08807 -0.23888 0.26978 0.00000 0.00000
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110 9PX 0.00000 0.00000 0.00000 -0.21267 1.18102
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111 9PY 1.90873 1.09264 -3.09992 0.00000 0.00000
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112 9PZ -1.03596 -0.77697 1.79750 0.00000 0.00000
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113 10D 0 -0.00062 -0.00071 0.00061 0.00000 0.00000
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114 10D+1 0.00000 0.00000 0.00000 -0.00614 0.00101
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115 10D-1 0.00247 -0.00019 0.00284 0.00000 0.00000
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116 10D+2 0.00109 -0.00179 0.00185 0.00000 0.00000
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117 10D-2 0.00000 0.00000 0.00000 -0.00272 0.00158
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118 11D 0 0.00265 0.00391 -0.00268 0.00000 0.00000
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119 11D+1 0.00000 0.00000 0.00000 0.02803 -0.00870
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120 11D-1 -0.01101 0.00436 -0.02108 0.00000 0.00000
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121 11D+2 -0.00459 0.01160 -0.01401 0.00000 0.00000
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122 11D-2 0.00000 0.00000 0.00000 0.01141 0.00038
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123 12D 0 0.01840 -0.02663 -0.06313 0.00000 0.00000
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124 12D+1 0.00000 0.00000 0.00000 -0.07410 0.18272
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125 12D-1 0.16546 0.19742 -0.28330 0.00000 0.00000
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126 12D+2 0.13255 0.10466 -0.26689 0.00000 0.00000
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127 12D-2 0.00000 0.00000 0.00000 0.01155 -0.22195
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128 13F 0 -0.00100 0.00073 -0.00060 0.00000 0.00000
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|
129 13F+1 0.00000 0.00000 0.00000 -0.00188 -0.00131
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|
130 13F-1 0.00025 -0.00039 -0.00127 0.00000 0.00000
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|
131 13F+2 -0.00086 0.00065 -0.00277 0.00000 0.00000
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|
132 13F-2 0.00000 0.00000 0.00000 -0.00087 0.00708
|
|
133 13F+3 0.00000 0.00000 0.00000 -0.00124 0.00710
|
|
134 13F-3 0.00110 -0.00100 0.00058 0.00000 0.00000
|
|
135 14F 0 0.01004 0.00378 -0.01632 0.00000 0.00000
|
|
136 14F+1 0.00000 0.00000 0.00000 0.01375 0.00998
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|
137 14F-1 -0.00146 0.00986 0.00002 0.00000 0.00000
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|
138 14F+2 0.01275 0.01223 -0.01771 0.00000 0.00000
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|
139 14F-2 0.00000 0.00000 0.00000 0.00199 -0.05935
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|
140 14F+3 0.00000 0.00000 0.00000 0.01021 -0.05652
|
|
141 14F-3 -0.01206 -0.00426 0.01887 0.00000 0.00000
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|
142 15G 0 0.00018 0.00044 -0.00083 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00012 -0.00092
|
|
144 15G-1 -0.00077 -0.00043 0.00081 0.00000 0.00000
|
|
145 15G+2 0.00006 0.00025 -0.00087 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 -0.00079 -0.00084
|
|
147 15G+3 0.00000 0.00000 0.00000 -0.00041 -0.00256
|
|
148 15G-3 -0.00077 -0.00084 0.00133 0.00000 0.00000
|
|
149 15G+4 -0.00073 -0.00061 0.00094 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 -0.00013 0.00195
|
|
151 3 H 1S -0.00111 -0.01459 -0.00481 0.00833 0.00000
|
|
152 2S 0.08094 0.01048 0.08500 -0.14723 0.00000
|
|
153 3S -0.40813 -0.59760 -0.60775 1.05265 0.00000
|
|
154 4S -5.70079 -5.16865 -6.45163 11.17456 0.00000
|
|
155 5S -2.62728 0.21491 0.74346 -1.28772 0.00000
|
|
156 6PX -0.00126 0.00448 0.00316 -0.00503 0.00300
|
|
157 6PY 0.00073 -0.00258 -0.00138 0.00316 0.00519
|
|
158 6PZ -0.00158 -0.00567 -0.00190 0.00330 0.00000
|
|
159 7PX 0.00600 -0.03704 -0.02938 0.04628 -0.01737
|
|
160 7PY -0.00346 0.02138 0.01235 -0.02938 -0.03008
|
|
161 7PZ 0.00985 0.03944 0.01943 -0.03366 0.00000
|
|
162 8PX 0.06314 0.26014 0.20237 -0.35600 0.02466
|
|
163 8PY -0.03645 -0.15019 -0.12232 0.20237 0.04271
|
|
164 8PZ -0.08807 -0.23888 -0.13489 0.23364 0.00000
|
|
165 9PX 1.65301 0.94625 1.25022 -2.37811 -0.59051
|
|
166 9PY -0.95437 -0.54632 -0.93448 1.25022 -1.02279
|
|
167 9PZ -1.03596 -0.77697 -0.89875 1.55668 0.00000
|
|
168 10D 0 -0.00062 -0.00071 -0.00030 0.00053 0.00000
|
|
169 10D+1 0.00214 -0.00017 -0.00389 0.00060 -0.00050
|
|
170 10D-1 -0.00124 0.00010 -0.00390 -0.00389 -0.00087
|
|
171 10D+2 -0.00055 0.00090 -0.00158 -0.00198 -0.00137
|
|
172 10D-2 0.00095 -0.00155 -0.00198 0.00071 -0.00079
|
|
173 11D 0 0.00265 0.00391 0.00134 -0.00232 0.00000
|
|
174 11D+1 -0.00953 0.00378 0.02127 -0.00880 0.00435
|
|
175 11D-1 0.00550 -0.00218 0.01575 0.02127 0.00753
|
|
176 11D+2 0.00229 -0.00580 0.00506 0.01101 -0.00033
|
|
177 11D-2 -0.00397 0.01004 0.01101 -0.00765 -0.00019
|
|
178 12D 0 0.01840 -0.02663 0.03156 -0.05467 0.00000
|
|
179 12D+1 0.14329 0.17097 0.09058 -0.23100 -0.09136
|
|
180 12D-1 -0.08273 -0.09871 -0.12640 0.09058 -0.15824
|
|
181 12D+2 -0.06627 -0.05233 -0.05806 0.12056 0.19221
|
|
182 12D-2 0.11479 0.09064 0.12056 -0.19728 0.11097
|
|
183 13F 0 -0.00100 0.00073 0.00030 -0.00052 0.00000
|
|
184 13F+1 0.00022 -0.00034 -0.00026 -0.00142 0.00066
|
|
185 13F-1 -0.00013 0.00019 -0.00173 -0.00026 0.00114
|
|
186 13F+2 0.00043 -0.00033 -0.00134 0.00082 -0.00613
|
|
187 13F-2 -0.00074 0.00057 0.00082 -0.00229 -0.00354
|
|
188 13F+3 0.00000 0.00000 0.00108 0.00062 0.00710
|
|
189 13F-3 0.00110 -0.00100 -0.00029 0.00051 0.00000
|
|
190 14F 0 0.01004 0.00378 0.00816 -0.01413 0.00000
|
|
191 14F+1 -0.00126 0.00854 0.00595 0.00345 -0.00499
|
|
192 14F-1 0.00073 -0.00493 0.01032 0.00595 -0.00864
|
|
193 14F+2 -0.00637 -0.00612 -0.00293 0.00853 0.05140
|
|
194 14F-2 0.01104 0.01059 0.00853 -0.01279 0.02968
|
|
195 14F+3 0.00000 0.00000 -0.00884 -0.00510 -0.05652
|
|
196 14F-3 -0.01206 -0.00426 -0.00943 0.01634 0.00000
|
|
197 15G 0 0.00018 0.00044 0.00042 -0.00072 0.00000
|
|
198 15G+1 -0.00066 -0.00037 -0.00030 0.00064 0.00046
|
|
199 15G-1 0.00038 0.00021 0.00029 -0.00030 0.00080
|
|
200 15G+2 -0.00003 -0.00012 -0.00081 0.00004 0.00072
|
|
201 15G-2 0.00005 0.00021 0.00004 -0.00085 0.00042
|
|
202 15G+3 0.00000 0.00000 0.00035 0.00020 -0.00256
|
|
203 15G-3 -0.00077 -0.00084 -0.00067 0.00116 0.00000
|
|
204 15G+4 0.00036 0.00030 0.00033 -0.00035 0.00169
|
|
205 15G-4 0.00063 0.00053 0.00035 -0.00073 -0.00098
|
|
206 4 H 1S -0.00111 -0.01459 -0.00481 -0.00833 0.00000
|
|
207 2S 0.08094 0.01048 0.08500 0.14723 0.00000
|
|
208 3S -0.40813 -0.59760 -0.60775 -1.05265 0.00000
|
|
209 4S -5.70079 -5.16865 -6.45163 -11.17456 0.00000
|
|
210 5S -2.62728 0.21491 0.74346 1.28772 0.00000
|
|
211 6PX 0.00126 -0.00448 -0.00316 -0.00503 0.00300
|
|
212 6PY 0.00073 -0.00258 -0.00138 -0.00316 -0.00519
|
|
213 6PZ -0.00158 -0.00567 -0.00190 -0.00330 0.00000
|
|
214 7PX -0.00600 0.03704 0.02938 0.04628 -0.01737
|
|
215 7PY -0.00346 0.02138 0.01235 0.02938 0.03008
|
|
216 7PZ 0.00985 0.03944 0.01943 0.03366 0.00000
|
|
217 8PX -0.06314 -0.26014 -0.20237 -0.35600 0.02466
|
|
218 8PY -0.03645 -0.15019 -0.12232 -0.20237 -0.04271
|
|
219 8PZ -0.08807 -0.23888 -0.13489 -0.23364 0.00000
|
|
220 9PX -1.65301 -0.94625 -1.25022 -2.37811 -0.59051
|
|
221 9PY -0.95437 -0.54632 -0.93448 -1.25022 1.02279
|
|
222 9PZ -1.03596 -0.77697 -0.89875 -1.55668 0.00000
|
|
223 10D 0 -0.00062 -0.00071 -0.00030 -0.00053 0.00000
|
|
224 10D+1 -0.00214 0.00017 0.00389 0.00060 -0.00050
|
|
225 10D-1 -0.00124 0.00010 -0.00390 0.00389 0.00087
|
|
226 10D+2 -0.00055 0.00090 -0.00158 0.00198 0.00137
|
|
227 10D-2 -0.00095 0.00155 0.00198 0.00071 -0.00079
|
|
228 11D 0 0.00265 0.00391 0.00134 0.00232 0.00000
|
|
229 11D+1 0.00953 -0.00378 -0.02127 -0.00880 0.00435
|
|
230 11D-1 0.00550 -0.00218 0.01575 -0.02127 -0.00753
|
|
231 11D+2 0.00229 -0.00580 0.00506 -0.01101 0.00033
|
|
232 11D-2 0.00397 -0.01004 -0.01101 -0.00765 -0.00019
|
|
233 12D 0 0.01840 -0.02663 0.03156 0.05467 0.00000
|
|
234 12D+1 -0.14329 -0.17097 -0.09058 -0.23100 -0.09136
|
|
235 12D-1 -0.08273 -0.09871 -0.12640 -0.09058 0.15824
|
|
236 12D+2 -0.06627 -0.05233 -0.05806 -0.12056 -0.19221
|
|
237 12D-2 -0.11479 -0.09064 -0.12056 -0.19728 0.11097
|
|
238 13F 0 -0.00100 0.00073 0.00030 0.00052 0.00000
|
|
239 13F+1 -0.00022 0.00034 0.00026 -0.00142 0.00066
|
|
240 13F-1 -0.00013 0.00019 -0.00173 0.00026 -0.00114
|
|
241 13F+2 0.00043 -0.00033 -0.00134 -0.00082 0.00613
|
|
242 13F-2 0.00074 -0.00057 -0.00082 -0.00229 -0.00354
|
|
243 13F+3 0.00000 0.00000 -0.00108 0.00062 0.00710
|
|
244 13F-3 0.00110 -0.00100 -0.00029 -0.00051 0.00000
|
|
245 14F 0 0.01004 0.00378 0.00816 0.01413 0.00000
|
|
246 14F+1 0.00126 -0.00854 -0.00595 0.00345 -0.00499
|
|
247 14F-1 0.00073 -0.00493 0.01032 -0.00595 0.00864
|
|
248 14F+2 -0.00637 -0.00612 -0.00293 -0.00853 -0.05140
|
|
249 14F-2 -0.01104 -0.01059 -0.00853 -0.01279 0.02968
|
|
250 14F+3 0.00000 0.00000 0.00884 -0.00510 -0.05652
|
|
251 14F-3 -0.01206 -0.00426 -0.00943 -0.01634 0.00000
|
|
252 15G 0 0.00018 0.00044 0.00042 0.00072 0.00000
|
|
253 15G+1 0.00066 0.00037 0.00030 0.00064 0.00046
|
|
254 15G-1 0.00038 0.00021 0.00029 0.00030 -0.00080
|
|
255 15G+2 -0.00003 -0.00012 -0.00081 -0.00004 -0.00072
|
|
256 15G-2 -0.00005 -0.00021 -0.00004 -0.00085 0.00042
|
|
257 15G+3 0.00000 0.00000 -0.00035 0.00020 -0.00256
|
|
258 15G-3 -0.00077 -0.00084 -0.00067 -0.00116 0.00000
|
|
259 15G+4 0.00036 0.00030 0.00033 0.00035 -0.00169
|
|
260 15G-4 -0.00063 -0.00053 -0.00035 -0.00073 -0.00098
|
|
26 27 28 29 30
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.65079 0.65079 0.68848 0.68848 0.76667
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00040
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00714
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.01333
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.06556
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.25045
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.57530
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 4.13251
|
|
8 8PX 0.00606 0.00000 0.04078 0.00000 0.00000
|
|
9 8PY 0.00000 0.00606 0.00000 0.04078 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.03221
|
|
11 9PX 0.00212 0.00000 -0.06093 0.00000 0.00000
|
|
12 9PY 0.00000 0.00212 0.00000 -0.06093 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.02892
|
|
14 10PX 0.02906 0.00000 -0.05462 0.00000 0.00000
|
|
15 10PY 0.00000 0.02906 0.00000 -0.05462 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.01170
|
|
17 11PX -0.09759 0.00000 -0.08045 0.00000 0.00000
|
|
18 11PY 0.00000 -0.09759 0.00000 -0.08045 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.12933
|
|
20 12PX 0.04038 0.00000 -4.08311 0.00000 0.00000
|
|
21 12PY 0.00000 0.04038 0.00000 -4.08311 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -2.16159
|
|
23 13PX -0.00400 0.00000 -0.71135 0.00000 0.00000
|
|
24 13PY 0.00000 -0.00400 0.00000 -0.71135 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -1.47801
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 1.45245
|
|
27 14D+1 -1.28932 0.00000 2.24864 0.00000 0.00000
|
|
28 14D-1 0.00000 -1.28932 0.00000 2.24864 0.00000
|
|
29 14D+2 0.00000 1.76841 0.00000 -0.24710 0.00000
|
|
30 14D-2 1.76841 0.00000 -0.24710 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.19430
|
|
32 15D+1 -0.19199 0.00000 0.12043 0.00000 0.00000
|
|
33 15D-1 0.00000 -0.19199 0.00000 0.12043 0.00000
|
|
34 15D+2 0.00000 0.31977 0.00000 -0.23255 0.00000
|
|
35 15D-2 0.31977 0.00000 -0.23255 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.02332
|
|
37 16D+1 0.02927 0.00000 0.03996 0.00000 0.00000
|
|
38 16D-1 0.00000 0.02927 0.00000 0.03996 0.00000
|
|
39 16D+2 0.00000 -0.04180 0.00000 0.07497 0.00000
|
|
40 16D-2 -0.04180 0.00000 0.07497 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00798
|
|
42 17D+1 -0.00926 0.00000 0.00914 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.00926 0.00000 0.00914 0.00000
|
|
44 17D+2 0.00000 0.01206 0.00000 -0.00685 0.00000
|
|
45 17D-2 0.01206 0.00000 -0.00685 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.70460
|
|
47 18F+1 0.32876 0.00000 -0.33553 0.00000 0.00000
|
|
48 18F-1 0.00000 0.32876 0.00000 -0.33553 0.00000
|
|
49 18F+2 0.00000 -0.31836 0.00000 -0.19909 0.00000
|
|
50 18F-2 -0.31836 0.00000 -0.19909 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 -0.69818
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.12151
|
|
54 19F+1 0.44567 0.00000 0.14544 0.00000 0.00000
|
|
55 19F-1 0.00000 0.44567 0.00000 0.14544 0.00000
|
|
56 19F+2 0.00000 -0.13539 0.00000 0.55621 0.00000
|
|
57 19F-2 -0.13539 0.00000 0.55621 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.42155
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.05233
|
|
61 20F+1 -0.08787 0.00000 -0.02981 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.08787 0.00000 -0.02981 0.00000
|
|
63 20F+2 0.00000 0.02169 0.00000 -0.11544 0.00000
|
|
64 20F-2 0.02169 0.00000 -0.11544 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.11438
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.05148
|
|
68 21G+1 -0.23996 0.00000 -0.00606 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.23996 0.00000 -0.00606 0.00000
|
|
70 21G+2 0.00000 -0.07225 0.00000 -0.23673 0.00000
|
|
71 21G-2 -0.07225 0.00000 -0.23673 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.06094
|
|
74 21G+4 0.00000 -0.03750 0.00000 -0.12275 0.00000
|
|
75 21G-4 0.03750 0.00000 0.12275 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
77 22G+1 0.00895 0.00000 -0.00501 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00895 0.00000 -0.00501 0.00000
|
|
79 22G+2 0.00000 -0.01145 0.00000 0.00045 0.00000
|
|
80 22G-2 -0.01145 0.00000 0.00045 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
83 22G+4 0.00000 -0.00082 0.00000 0.00335 0.00000
|
|
84 22G-4 0.00082 0.00000 -0.00335 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.02784
|
|
86 23H+1 -0.00280 0.00000 -0.01616 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.00280 0.00000 -0.01616 0.00000
|
|
88 23H+2 0.00000 0.03933 0.00000 0.01615 0.00000
|
|
89 23H-2 0.03933 0.00000 0.01615 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.00549
|
|
92 23H+4 0.00000 -0.00260 0.00000 0.02019 0.00000
|
|
93 23H-4 0.00260 0.00000 -0.02019 0.00000 0.00000
|
|
94 23H+5 0.02598 0.00000 -0.03041 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.02598 0.00000 0.03041 0.00000
|
|
96 2 H 1S 0.00000 -0.00146 0.00000 -0.02079 0.00682
|
|
97 2S 0.00000 0.00472 0.00000 0.07068 -0.01897
|
|
98 3S 0.00000 0.12432 0.00000 -1.12848 0.36140
|
|
99 4S 0.00000 0.08994 0.00000 5.64311 -2.04836
|
|
100 5S 0.00000 -0.06731 0.00000 -1.18038 -0.38585
|
|
101 6PX -0.00009 0.00000 -0.00525 0.00000 0.00000
|
|
102 6PY 0.00000 -0.00292 0.00000 -0.00383 -0.00104
|
|
103 6PZ 0.00000 -0.00522 0.00000 -0.00260 -0.00469
|
|
104 7PX 0.00023 0.00000 0.02972 0.00000 0.00000
|
|
105 7PY 0.00000 0.01933 0.00000 0.01807 0.00604
|
|
106 7PZ 0.00000 0.02895 0.00000 0.01675 0.02603
|
|
107 8PX 0.03082 0.00000 -0.07495 0.00000 0.00000
|
|
108 8PY 0.00000 -0.07689 0.00000 0.20214 -0.07815
|
|
109 8PZ 0.00000 -0.03470 0.00000 -0.15802 -0.05715
|
|
110 9PX -1.20157 0.00000 1.91116 0.00000 0.00000
|
|
111 9PY 0.00000 1.09537 0.00000 -0.99451 0.93071
|
|
112 9PZ 0.00000 1.62420 0.00000 0.96756 0.72671
|
|
113 10D 0 0.00000 0.00409 0.00000 -0.00506 0.00102
|
|
114 10D+1 0.00085 0.00000 -0.00045 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00009 0.00000 -0.00763 -0.00055
|
|
116 10D+2 0.00000 0.00034 0.00000 -0.00749 0.00343
|
|
117 10D-2 0.00810 0.00000 -0.00387 0.00000 0.00000
|
|
118 11D 0 0.00000 -0.03133 0.00000 0.02371 -0.00854
|
|
119 11D+1 0.00025 0.00000 -0.00445 0.00000 0.00000
|
|
120 11D-1 0.00000 0.00456 0.00000 0.05032 0.00417
|
|
121 11D+2 0.00000 -0.00944 0.00000 0.04523 -0.02448
|
|
122 11D-2 -0.04735 0.00000 0.03186 0.00000 0.00000
|
|
123 12D 0 0.00000 0.37214 0.00000 0.02858 0.13287
|
|
124 12D+1 -0.03694 0.00000 0.15042 0.00000 0.00000
|
|
125 12D-1 0.00000 -0.19229 0.00000 -0.12039 -0.07947
|
|
126 12D+2 0.00000 0.18914 0.00000 -0.03681 0.12887
|
|
127 12D-2 0.30810 0.00000 -0.40406 0.00000 0.00000
|
|
128 13F 0 0.00000 -0.00159 0.00000 -0.00082 -0.00031
|
|
129 13F+1 -0.00120 0.00000 0.00100 0.00000 0.00000
|
|
130 13F-1 0.00000 0.01255 0.00000 0.00386 0.00378
|
|
131 13F+2 0.00000 0.00093 0.00000 0.00397 0.00080
|
|
132 13F-2 -0.00140 0.00000 0.00779 0.00000 0.00000
|
|
133 13F+3 -0.00601 0.00000 0.00875 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00385 0.00000 0.00079 0.00387
|
|
135 14F 0 0.00000 0.01412 0.00000 0.01456 0.00837
|
|
136 14F+1 0.00699 0.00000 -0.00506 0.00000 0.00000
|
|
137 14F-1 0.00000 -0.10068 0.00000 -0.02893 -0.03445
|
|
138 14F+2 0.00000 -0.01061 0.00000 -0.01412 -0.00538
|
|
139 14F-2 0.01485 0.00000 -0.06139 0.00000 0.00000
|
|
140 14F+3 0.04642 0.00000 -0.07360 0.00000 0.00000
|
|
141 14F-3 0.00000 -0.03475 0.00000 -0.01360 -0.01989
|
|
142 15G 0 0.00000 -0.00215 0.00000 -0.00010 -0.00001
|
|
143 15G+1 -0.00019 0.00000 -0.00052 0.00000 0.00000
|
|
144 15G-1 0.00000 -0.00242 0.00000 -0.00063 -0.00248
|
|
145 15G+2 0.00000 -0.00315 0.00000 -0.00134 -0.00088
|
|
146 15G-2 0.00029 0.00000 -0.00025 0.00000 0.00000
|
|
147 15G+3 0.00104 0.00000 -0.00276 0.00000 0.00000
|
|
148 15G-3 0.00000 -0.00017 0.00000 0.00111 0.00015
|
|
149 15G+4 0.00000 -0.00118 0.00000 -0.00038 0.00035
|
|
150 15G-4 -0.00212 0.00000 0.00285 0.00000 0.00000
|
|
151 3 H 1S -0.00127 0.00073 -0.01800 0.01039 0.00682
|
|
152 2S 0.00409 -0.00236 0.06121 -0.03534 -0.01897
|
|
153 3S 0.10767 -0.06216 -0.97729 0.56424 0.36140
|
|
154 4S 0.07789 -0.04497 4.88707 -2.82155 -2.04836
|
|
155 5S -0.05829 0.03365 -1.02224 0.59019 -0.38585
|
|
156 6PX -0.00221 0.00122 -0.00418 -0.00062 -0.00090
|
|
157 6PY 0.00122 -0.00080 -0.00062 -0.00490 0.00052
|
|
158 6PZ -0.00452 0.00261 -0.00226 0.00130 -0.00469
|
|
159 7PX 0.01455 -0.00827 0.02098 0.00505 0.00523
|
|
160 7PY -0.00827 0.00500 0.00505 0.02681 -0.00302
|
|
161 7PZ 0.02507 -0.01447 0.01450 -0.00837 0.02603
|
|
162 8PX -0.04996 0.04664 0.13287 -0.11998 -0.06768
|
|
163 8PY 0.04664 0.00389 -0.11998 -0.00568 0.03908
|
|
164 8PZ -0.03005 0.01735 -0.13685 0.07901 -0.05715
|
|
165 9PX 0.52113 -0.99460 -0.26809 1.25819 0.80602
|
|
166 9PY -0.99460 -0.62734 1.25819 1.18474 -0.46535
|
|
167 9PZ 1.40660 -0.81210 0.83793 -0.48378 0.72671
|
|
168 10D 0 0.00354 -0.00204 -0.00438 0.00253 0.00102
|
|
169 10D+1 0.00028 0.00033 -0.00584 0.00311 -0.00048
|
|
170 10D-1 0.00033 0.00066 0.00311 -0.00225 0.00028
|
|
171 10D+2 0.00336 0.00616 0.00157 -0.00477 -0.00172
|
|
172 10D-2 0.00228 0.00336 -0.00658 0.00157 0.00297
|
|
173 11D 0 -0.02713 0.01566 0.02053 -0.01185 -0.00854
|
|
174 11D+1 0.00348 -0.00187 0.03663 -0.02372 0.00361
|
|
175 11D-1 -0.00187 0.00133 -0.02372 0.00924 -0.00209
|
|
176 11D+2 -0.01641 -0.03787 -0.00579 0.03520 0.01224
|
|
177 11D-2 -0.01892 -0.01641 0.04188 -0.00579 -0.02120
|
|
178 12D 0 0.32228 -0.18607 0.02475 -0.01429 0.13287
|
|
179 12D+1 -0.15345 0.06727 -0.05269 0.11726 -0.06882
|
|
180 12D-1 0.06727 -0.07578 0.11726 0.08272 0.03973
|
|
181 12D+2 0.05151 0.27836 -0.15902 -0.31224 -0.06444
|
|
182 12D-2 0.21888 0.05151 -0.12862 -0.15902 0.11161
|
|
183 13F 0 -0.00138 0.00080 -0.00071 0.00041 -0.00031
|
|
184 13F+1 0.00912 -0.00596 0.00314 -0.00124 0.00328
|
|
185 13F-1 -0.00596 0.00224 -0.00124 0.00172 -0.00189
|
|
186 13F+2 -0.00101 -0.00082 0.00166 0.00684 -0.00040
|
|
187 13F-2 0.00035 -0.00101 0.00492 0.00166 0.00069
|
|
188 13F+3 0.00300 0.00520 -0.00438 -0.00758 0.00000
|
|
189 13F-3 0.00333 -0.00193 0.00069 -0.00040 0.00387
|
|
190 14F 0 0.01223 -0.00706 0.01261 -0.00728 0.00837
|
|
191 14F+1 -0.07376 0.04662 -0.02297 0.01034 -0.02983
|
|
192 14F-1 0.04662 -0.01993 0.01034 -0.01103 0.01722
|
|
193 14F+2 0.01102 0.00849 -0.02047 -0.04957 0.00269
|
|
194 14F-2 -0.00424 0.01102 -0.02594 -0.02047 -0.00466
|
|
195 14F+3 -0.02321 -0.04020 0.03680 0.06374 0.00000
|
|
196 14F-3 -0.03010 0.01738 -0.01178 0.00680 -0.01989
|
|
197 15G 0 -0.00186 0.00108 -0.00008 0.00005 -0.00001
|
|
198 15G+1 -0.00186 0.00096 -0.00061 0.00005 -0.00215
|
|
199 15G-1 0.00096 -0.00074 0.00005 -0.00055 0.00124
|
|
200 15G+2 0.00149 -0.00057 0.00047 -0.00052 0.00044
|
|
201 15G-2 -0.00229 0.00149 -0.00107 0.00047 -0.00076
|
|
202 15G+3 -0.00052 -0.00090 0.00138 0.00239 0.00000
|
|
203 15G-3 -0.00014 0.00008 0.00096 -0.00055 0.00015
|
|
204 15G+4 0.00143 0.00130 -0.00107 -0.00223 -0.00018
|
|
205 15G-4 0.00035 -0.00143 0.00100 0.00107 -0.00030
|
|
206 4 H 1S 0.00127 0.00073 0.01800 0.01039 0.00682
|
|
207 2S -0.00409 -0.00236 -0.06121 -0.03534 -0.01897
|
|
208 3S -0.10767 -0.06216 0.97729 0.56424 0.36140
|
|
209 4S -0.07789 -0.04497 -4.88707 -2.82155 -2.04836
|
|
210 5S 0.05829 0.03365 1.02224 0.59019 -0.38585
|
|
211 6PX -0.00221 -0.00122 -0.00418 0.00062 0.00090
|
|
212 6PY -0.00122 -0.00080 0.00062 -0.00490 0.00052
|
|
213 6PZ 0.00452 0.00261 0.00226 0.00130 -0.00469
|
|
214 7PX 0.01455 0.00827 0.02098 -0.00505 -0.00523
|
|
215 7PY 0.00827 0.00500 -0.00505 0.02681 -0.00302
|
|
216 7PZ -0.02507 -0.01447 -0.01450 -0.00837 0.02603
|
|
217 8PX -0.04996 -0.04664 0.13287 0.11998 0.06768
|
|
218 8PY -0.04664 0.00389 0.11998 -0.00568 0.03908
|
|
219 8PZ 0.03005 0.01735 0.13685 0.07901 -0.05715
|
|
220 9PX 0.52113 0.99460 -0.26809 -1.25819 -0.80602
|
|
221 9PY 0.99460 -0.62734 -1.25819 1.18474 -0.46535
|
|
222 9PZ -1.40660 -0.81210 -0.83793 -0.48378 0.72671
|
|
223 10D 0 -0.00354 -0.00204 0.00438 0.00253 0.00102
|
|
224 10D+1 0.00028 -0.00033 -0.00584 -0.00311 0.00048
|
|
225 10D-1 -0.00033 0.00066 -0.00311 -0.00225 0.00028
|
|
226 10D+2 -0.00336 0.00616 -0.00157 -0.00477 -0.00172
|
|
227 10D-2 0.00228 -0.00336 -0.00658 -0.00157 -0.00297
|
|
228 11D 0 0.02713 0.01566 -0.02053 -0.01185 -0.00854
|
|
229 11D+1 0.00348 0.00187 0.03663 0.02372 -0.00361
|
|
230 11D-1 0.00187 0.00133 0.02372 0.00924 -0.00209
|
|
231 11D+2 0.01641 -0.03787 0.00579 0.03520 0.01224
|
|
232 11D-2 -0.01892 0.01641 0.04188 0.00579 0.02120
|
|
233 12D 0 -0.32228 -0.18607 -0.02475 -0.01429 0.13287
|
|
234 12D+1 -0.15345 -0.06727 -0.05269 -0.11726 0.06882
|
|
235 12D-1 -0.06727 -0.07578 -0.11726 0.08272 0.03973
|
|
236 12D+2 -0.05151 0.27836 0.15902 -0.31224 -0.06444
|
|
237 12D-2 0.21888 -0.05151 -0.12862 0.15902 -0.11161
|
|
238 13F 0 0.00138 0.00080 0.00071 0.00041 -0.00031
|
|
239 13F+1 0.00912 0.00596 0.00314 0.00124 -0.00328
|
|
240 13F-1 0.00596 0.00224 0.00124 0.00172 -0.00189
|
|
241 13F+2 0.00101 -0.00082 -0.00166 0.00684 -0.00040
|
|
242 13F-2 0.00035 0.00101 0.00492 -0.00166 -0.00069
|
|
243 13F+3 0.00300 -0.00520 -0.00438 0.00758 0.00000
|
|
244 13F-3 -0.00333 -0.00193 -0.00069 -0.00040 0.00387
|
|
245 14F 0 -0.01223 -0.00706 -0.01261 -0.00728 0.00837
|
|
246 14F+1 -0.07376 -0.04662 -0.02297 -0.01034 0.02983
|
|
247 14F-1 -0.04662 -0.01993 -0.01034 -0.01103 0.01722
|
|
248 14F+2 -0.01102 0.00849 0.02047 -0.04957 0.00269
|
|
249 14F-2 -0.00424 -0.01102 -0.02594 0.02047 0.00466
|
|
250 14F+3 -0.02321 0.04020 0.03680 -0.06374 0.00000
|
|
251 14F-3 0.03010 0.01738 0.01178 0.00680 -0.01989
|
|
252 15G 0 0.00186 0.00108 0.00008 0.00005 -0.00001
|
|
253 15G+1 -0.00186 -0.00096 -0.00061 -0.00005 0.00215
|
|
254 15G-1 -0.00096 -0.00074 -0.00005 -0.00055 0.00124
|
|
255 15G+2 -0.00149 -0.00057 -0.00047 -0.00052 0.00044
|
|
256 15G-2 -0.00229 -0.00149 -0.00107 -0.00047 0.00076
|
|
257 15G+3 -0.00052 0.00090 0.00138 -0.00239 0.00000
|
|
258 15G-3 0.00014 0.00008 -0.00096 -0.00055 0.00015
|
|
259 15G+4 -0.00143 0.00130 0.00107 -0.00223 -0.00018
|
|
260 15G-4 0.00035 0.00143 0.00100 -0.00107 0.00030
|
|
31 32 33 34 35
|
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 0.81042 0.83525 0.91040 0.91040 0.94239
|
|
1 1 P 1S -0.00087 0.01759 0.00000 0.00000 0.00000
|
|
2 2S 0.01385 -0.01374 0.00000 0.00000 0.00000
|
|
3 3S 0.02637 0.11975 0.00000 0.00000 0.00000
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259 15G+4 0.00054 0.00070 0.00122 -0.00036 -0.00132
|
|
260 15G-4 -0.00094 -0.00120 0.00036 -0.00081 -0.00076
|
|
36 37 38 39 40
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.94268 0.94268 0.97067 0.98763 0.98763
|
|
1 1 P 1S 0.00000 0.00000 0.01486 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03468 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01970 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.38108 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.97246 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 10.65757 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 7.18942 0.00000 0.00000
|
|
8 8PX 0.00000 0.05235 0.00000 0.00000 -0.00305
|
|
9 8PY 0.05235 0.00000 0.00000 -0.00305 0.00000
|
|
10 8PZ 0.00000 0.00000 0.05207 0.00000 0.00000
|
|
11 9PX 0.00000 -0.02810 0.00000 0.00000 0.02131
|
|
12 9PY -0.02810 0.00000 0.00000 0.02131 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.02052 0.00000 0.00000
|
|
14 10PX 0.00000 0.14952 0.00000 0.00000 0.10560
|
|
15 10PY 0.14952 0.00000 0.00000 0.10560 0.00000
|
|
16 10PZ 0.00000 0.00000 0.18899 0.00000 0.00000
|
|
17 11PX 0.00000 -0.61388 0.00000 0.00000 -0.37227
|
|
18 11PY -0.61388 0.00000 0.00000 -0.37227 0.00000
|
|
19 11PZ 0.00000 0.00000 -1.24288 0.00000 0.00000
|
|
20 12PX 0.00000 -13.98153 0.00000 0.00000 -3.61751
|
|
21 12PY -13.98153 0.00000 0.00000 -3.61751 0.00000
|
|
22 12PZ 0.00000 0.00000 -6.30214 0.00000 0.00000
|
|
23 13PX 0.00000 -2.03781 0.00000 0.00000 0.01697
|
|
24 13PY -2.03781 0.00000 0.00000 0.01697 0.00000
|
|
25 13PZ 0.00000 0.00000 -1.66024 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.95793 0.00000 0.00000
|
|
27 14D+1 0.00000 6.75575 0.00000 0.00000 0.70561
|
|
28 14D-1 6.75575 0.00000 0.00000 0.70561 0.00000
|
|
29 14D+2 4.91664 0.00000 0.00000 1.25894 0.00000
|
|
30 14D-2 0.00000 4.91664 0.00000 0.00000 1.25894
|
|
31 15D 0 0.00000 0.00000 0.36321 0.00000 0.00000
|
|
32 15D+1 0.00000 0.86259 0.00000 0.00000 -0.04171
|
|
33 15D-1 0.86259 0.00000 0.00000 -0.04171 0.00000
|
|
34 15D+2 0.54908 0.00000 0.00000 1.01267 0.00000
|
|
35 15D-2 0.00000 0.54908 0.00000 0.00000 1.01267
|
|
36 16D 0 0.00000 0.00000 0.01235 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.15247 0.00000 0.00000 -0.03067
|
|
38 16D-1 -0.15247 0.00000 0.00000 -0.03067 0.00000
|
|
39 16D+2 -0.12004 0.00000 0.00000 -0.01562 0.00000
|
|
40 16D-2 0.00000 -0.12004 0.00000 0.00000 -0.01562
|
|
41 17D 0 0.00000 0.00000 0.05029 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.02479 0.00000 0.00000 -0.05417
|
|
43 17D-1 -0.02479 0.00000 0.00000 -0.05417 0.00000
|
|
44 17D+2 -0.03231 0.00000 0.00000 0.06800 0.00000
|
|
45 17D-2 0.00000 -0.03231 0.00000 0.00000 0.06800
|
|
46 18F 0 0.00000 0.00000 -0.48631 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.95438 0.00000 0.00000 1.29881
|
|
48 18F-1 -0.95438 0.00000 0.00000 1.29881 0.00000
|
|
49 18F+2 -1.65200 0.00000 0.00000 -0.43894 0.00000
|
|
50 18F-2 0.00000 -1.65200 0.00000 0.00000 -0.43894
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.83503 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.25538 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.08223 0.00000 0.00000 -0.25550
|
|
55 19F-1 -0.08223 0.00000 0.00000 -0.25550 0.00000
|
|
56 19F+2 -0.29306 0.00000 0.00000 0.02220 0.00000
|
|
57 19F-2 0.00000 -0.29306 0.00000 0.00000 0.02220
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.34286 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.00408 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.01901 0.00000 0.00000 0.07547
|
|
62 20F-1 -0.01901 0.00000 0.00000 0.07547 0.00000
|
|
63 20F+2 -0.02665 0.00000 0.00000 -0.06211 0.00000
|
|
64 20F-2 0.00000 -0.02665 0.00000 0.00000 -0.06211
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.01866 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.02673 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.00561 0.00000 0.00000 -0.12149
|
|
69 21G-1 -0.00561 0.00000 0.00000 -0.12149 0.00000
|
|
70 21G+2 0.17111 0.00000 0.00000 -0.10908 0.00000
|
|
71 21G-2 0.00000 0.17111 0.00000 0.00000 -0.10908
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.16775 0.00000 0.00000
|
|
74 21G+4 -0.03708 0.00000 0.00000 -0.08062 0.00000
|
|
75 21G-4 0.00000 0.03708 0.00000 0.00000 0.08062
|
|
76 22G 0 0.00000 0.00000 -0.02661 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.01042 0.00000 0.00000 0.00533
|
|
78 22G-1 -0.01042 0.00000 0.00000 0.00533 0.00000
|
|
79 22G+2 0.00863 0.00000 0.00000 0.02160 0.00000
|
|
80 22G-2 0.00000 0.00863 0.00000 0.00000 0.02160
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.07122 0.00000 0.00000
|
|
83 22G+4 -0.00838 0.00000 0.00000 -0.00116 0.00000
|
|
84 22G-4 0.00000 0.00838 0.00000 0.00000 0.00116
|
|
85 23H 0 0.00000 0.00000 0.00150 0.00000 0.00000
|
|
86 23H+1 0.00000 0.01331 0.00000 0.00000 0.00290
|
|
87 23H-1 0.01331 0.00000 0.00000 0.00290 0.00000
|
|
88 23H+2 -0.00787 0.00000 0.00000 0.01333 0.00000
|
|
89 23H-2 0.00000 -0.00787 0.00000 0.00000 0.01333
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.02013 0.00000 0.00000
|
|
92 23H+4 0.00393 0.00000 0.00000 0.01640 0.00000
|
|
93 23H-4 0.00000 -0.00393 0.00000 0.00000 -0.01640
|
|
94 23H+5 0.00000 0.01055 0.00000 0.00000 -0.00829
|
|
95 23H-5 -0.01055 0.00000 0.00000 0.00829 0.00000
|
|
96 2 H 1S 0.02111 0.00000 -0.01865 -0.00496 0.00000
|
|
97 2S -0.26592 0.00000 0.08604 -0.03989 0.00000
|
|
98 3S 1.06986 0.00000 0.19788 -0.30493 0.00000
|
|
99 4S 17.43020 0.00000 -5.78228 4.66277 0.00000
|
|
100 5S 0.48345 0.00000 -0.95344 -0.40759 0.00000
|
|
101 6PX 0.00000 -0.00296 0.00000 0.00000 0.01531
|
|
102 6PY 0.00003 0.00000 -0.00570 -0.00716 0.00000
|
|
103 6PZ -0.00167 0.00000 -0.00622 -0.00490 0.00000
|
|
104 7PX 0.00000 0.01475 0.00000 0.00000 -0.06983
|
|
105 7PY 0.00194 0.00000 0.02117 0.03432 0.00000
|
|
106 7PZ 0.01016 0.00000 0.03129 0.01616 0.00000
|
|
107 8PX 0.00000 -0.06502 0.00000 0.00000 0.29782
|
|
108 8PY -0.11555 0.00000 -0.16036 -0.11842 0.00000
|
|
109 8PZ 0.02532 0.00000 -0.08173 -0.06286 0.00000
|
|
110 9PX 0.00000 0.11719 0.00000 0.00000 -0.68756
|
|
111 9PY -6.51692 0.00000 3.46082 -1.04344 0.00000
|
|
112 9PZ 3.77795 0.00000 -0.90341 2.27306 0.00000
|
|
113 10D 0 -0.00223 0.00000 0.00144 -0.00164 0.00000
|
|
114 10D+1 0.00000 -0.00709 0.00000 0.00000 0.00229
|
|
115 10D-1 -0.00200 0.00000 0.00428 -0.00413 0.00000
|
|
116 10D+2 -0.00421 0.00000 0.00131 -0.00023 0.00000
|
|
117 10D-2 0.00000 -0.00141 0.00000 0.00000 -0.00531
|
|
118 11D 0 0.01383 0.00000 -0.01368 -0.00071 0.00000
|
|
119 11D+1 0.00000 0.03157 0.00000 0.00000 -0.00912
|
|
120 11D-1 0.02214 0.00000 -0.03537 0.03109 0.00000
|
|
121 11D+2 0.03161 0.00000 -0.02487 0.00372 0.00000
|
|
122 11D-2 0.00000 0.00669 0.00000 0.00000 0.01369
|
|
123 12D 0 -0.14774 0.00000 0.09029 0.08248 0.00000
|
|
124 12D+1 0.00000 -0.12953 0.00000 0.00000 0.05988
|
|
125 12D-1 -0.50545 0.00000 0.36878 -0.35340 0.00000
|
|
126 12D+2 -0.50827 0.00000 0.29403 -0.10950 0.00000
|
|
127 12D-2 0.00000 0.00635 0.00000 0.00000 -0.07328
|
|
128 13F 0 0.00351 0.00000 -0.00580 0.00120 0.00000
|
|
129 13F+1 0.00000 -0.00081 0.00000 0.00000 0.00029
|
|
130 13F-1 0.00009 0.00000 -0.00149 0.00451 0.00000
|
|
131 13F+2 0.00585 0.00000 -0.00554 0.00440 0.00000
|
|
132 13F-2 0.00000 -0.00045 0.00000 0.00000 -0.00049
|
|
133 13F+3 0.00000 -0.00115 0.00000 0.00000 -0.00455
|
|
134 13F-3 -0.00436 0.00000 0.00567 0.00021 0.00000
|
|
135 14F 0 -0.04068 0.00000 0.04066 -0.01471 0.00000
|
|
136 14F+1 0.00000 0.00444 0.00000 0.00000 -0.00316
|
|
137 14F-1 -0.00593 0.00000 0.01605 -0.03456 0.00000
|
|
138 14F+2 -0.06595 0.00000 0.05153 -0.04103 0.00000
|
|
139 14F-2 0.00000 0.00584 0.00000 0.00000 -0.00065
|
|
140 14F+3 0.00000 0.00906 0.00000 0.00000 0.01641
|
|
141 14F-3 0.04900 0.00000 -0.04055 0.00781 0.00000
|
|
142 15G 0 -0.00147 0.00000 0.00082 -0.00082 0.00000
|
|
143 15G+1 0.00000 0.00004 0.00000 0.00000 -0.00043
|
|
144 15G-1 0.00169 0.00000 -0.00153 0.00014 0.00000
|
|
145 15G+2 -0.00145 0.00000 0.00150 -0.00155 0.00000
|
|
146 15G-2 0.00000 -0.00037 0.00000 0.00000 0.00133
|
|
147 15G+3 0.00000 0.00007 0.00000 0.00000 0.00030
|
|
148 15G-3 0.00303 0.00000 -0.00217 0.00194 0.00000
|
|
149 15G+4 0.00170 0.00000 -0.00173 0.00055 0.00000
|
|
150 15G-4 0.00000 -0.00018 0.00000 0.00000 0.00018
|
|
151 3 H 1S -0.01055 0.01828 -0.01865 0.00248 -0.00430
|
|
152 2S 0.13296 -0.23030 0.08604 0.01994 -0.03454
|
|
153 3S -0.53493 0.92652 0.19788 0.15247 -0.26408
|
|
154 4S -8.71510 15.09499 -5.78228 -2.33138 4.03808
|
|
155 5S -0.24172 0.41868 -0.95344 0.20379 -0.35298
|
|
156 6PX -0.00129 -0.00072 -0.00494 0.00973 -0.00154
|
|
157 6PY -0.00221 -0.00129 0.00285 0.00969 0.00973
|
|
158 6PZ 0.00084 -0.00145 -0.00622 0.00245 -0.00424
|
|
159 7PX 0.00554 0.00514 0.01833 -0.04510 0.00828
|
|
160 7PY 0.01155 0.00554 -0.01059 -0.04379 -0.04510
|
|
161 7PZ -0.00508 0.00880 0.03129 -0.00808 0.01399
|
|
162 8PX 0.02188 -0.10292 -0.13888 0.18024 -0.01436
|
|
163 8PY -0.07765 0.02188 0.08018 0.19376 0.18024
|
|
164 8PZ -0.01266 0.02193 -0.08173 0.03143 -0.05444
|
|
165 9PX 2.87266 -4.85839 2.99715 0.15410 -0.95447
|
|
166 9PY -1.54134 2.87266 -1.73041 -0.77653 0.15410
|
|
167 9PZ -1.88897 3.27180 -0.90341 -1.13653 1.96853
|
|
168 10D 0 0.00112 -0.00193 0.00144 0.00082 -0.00142
|
|
169 10D+1 -0.00220 -0.00327 0.00371 0.00278 -0.00253
|
|
170 10D-1 -0.00581 -0.00220 -0.00214 0.00068 0.00278
|
|
171 10D+2 -0.00211 0.00121 -0.00065 -0.00404 -0.00220
|
|
172 10D-2 0.00121 -0.00351 0.00113 -0.00220 -0.00150
|
|
173 11D 0 -0.00692 0.01198 -0.01368 0.00036 -0.00062
|
|
174 11D+1 0.00408 0.02450 -0.03063 -0.01741 0.02104
|
|
175 11D-1 0.02921 0.00408 0.01769 0.00093 -0.01741
|
|
176 11D+2 0.01292 -0.01079 0.01243 0.01119 0.00431
|
|
177 11D-2 -0.01079 0.02538 -0.02154 0.00431 0.00621
|
|
178 12D 0 0.07387 -0.12794 0.09029 -0.04124 0.07143
|
|
179 12D+1 0.16278 -0.41147 0.31937 0.17895 -0.25008
|
|
180 12D-1 -0.22351 0.16278 -0.18439 -0.04344 0.17895
|
|
181 12D+2 -0.12231 0.22284 -0.14701 -0.08233 0.01568
|
|
182 12D-2 0.22284 -0.37962 0.25464 0.01568 -0.10044
|
|
183 13F 0 -0.00175 0.00304 -0.00580 -0.00060 0.00104
|
|
184 13F+1 -0.00039 -0.00013 -0.00129 -0.00183 0.00346
|
|
185 13F-1 -0.00058 -0.00039 0.00074 0.00135 -0.00183
|
|
186 13F+2 0.00113 -0.00273 0.00277 0.00073 -0.00212
|
|
187 13F-2 -0.00273 0.00428 -0.00480 -0.00212 0.00318
|
|
188 13F+3 0.00100 0.00057 0.00000 0.00394 0.00228
|
|
189 13F-3 0.00218 -0.00378 0.00567 -0.00011 0.00019
|
|
190 14F 0 0.02034 -0.03523 0.04066 0.00736 -0.01274
|
|
191 14F+1 0.00449 -0.00334 0.01390 0.01360 -0.02671
|
|
192 14F-1 0.00184 0.00449 -0.00802 -0.01101 0.01360
|
|
193 14F+2 -0.01211 0.03109 -0.02577 -0.01075 0.01748
|
|
194 14F-2 0.03109 -0.04800 0.04463 0.01748 -0.03094
|
|
195 14F+3 -0.00784 -0.00453 0.00000 -0.01421 -0.00821
|
|
196 14F-3 -0.02450 0.04244 -0.04055 -0.00391 0.00676
|
|
197 15G 0 0.00073 -0.00127 0.00082 0.00041 -0.00071
|
|
198 15G+1 -0.00072 0.00128 -0.00132 -0.00025 0.00000
|
|
199 15G-1 0.00045 -0.00072 0.00076 -0.00029 -0.00025
|
|
200 15G+2 -0.00064 0.00046 -0.00075 0.00061 0.00125
|
|
201 15G-2 0.00046 -0.00118 0.00130 0.00125 -0.00083
|
|
202 15G+3 -0.00006 -0.00004 0.00000 -0.00026 -0.00015
|
|
203 15G-3 -0.00152 0.00262 -0.00217 -0.00097 0.00168
|
|
204 15G+4 0.00056 -0.00066 0.00086 0.00000 -0.00031
|
|
205 15G-4 0.00066 -0.00132 0.00150 0.00031 -0.00037
|
|
206 4 H 1S -0.01055 -0.01828 -0.01865 0.00248 0.00430
|
|
207 2S 0.13296 0.23030 0.08604 0.01994 0.03454
|
|
208 3S -0.53493 -0.92652 0.19788 0.15247 0.26408
|
|
209 4S -8.71510 -15.09499 -5.78228 -2.33138 -4.03808
|
|
210 5S -0.24172 -0.41868 -0.95344 0.20379 0.35298
|
|
211 6PX 0.00129 -0.00072 0.00494 -0.00973 -0.00154
|
|
212 6PY -0.00221 0.00129 0.00285 0.00969 -0.00973
|
|
213 6PZ 0.00084 0.00145 -0.00622 0.00245 0.00424
|
|
214 7PX -0.00554 0.00514 -0.01833 0.04510 0.00828
|
|
215 7PY 0.01155 -0.00554 -0.01059 -0.04379 0.04510
|
|
216 7PZ -0.00508 -0.00880 0.03129 -0.00808 -0.01399
|
|
217 8PX -0.02188 -0.10292 0.13888 -0.18024 -0.01436
|
|
218 8PY -0.07765 -0.02188 0.08018 0.19376 -0.18024
|
|
219 8PZ -0.01266 -0.02193 -0.08173 0.03143 0.05444
|
|
220 9PX -2.87266 -4.85839 -2.99715 -0.15410 -0.95447
|
|
221 9PY -1.54134 -2.87266 -1.73041 -0.77653 -0.15410
|
|
222 9PZ -1.88897 -3.27180 -0.90341 -1.13653 -1.96853
|
|
223 10D 0 0.00112 0.00193 0.00144 0.00082 0.00142
|
|
224 10D+1 0.00220 -0.00327 -0.00371 -0.00278 -0.00253
|
|
225 10D-1 -0.00581 0.00220 -0.00214 0.00068 -0.00278
|
|
226 10D+2 -0.00211 -0.00121 -0.00065 -0.00404 0.00220
|
|
227 10D-2 -0.00121 -0.00351 -0.00113 0.00220 -0.00150
|
|
228 11D 0 -0.00692 -0.01198 -0.01368 0.00036 0.00062
|
|
229 11D+1 -0.00408 0.02450 0.03063 0.01741 0.02104
|
|
230 11D-1 0.02921 -0.00408 0.01769 0.00093 0.01741
|
|
231 11D+2 0.01292 0.01079 0.01243 0.01119 -0.00431
|
|
232 11D-2 0.01079 0.02538 0.02154 -0.00431 0.00621
|
|
233 12D 0 0.07387 0.12794 0.09029 -0.04124 -0.07143
|
|
234 12D+1 -0.16278 -0.41147 -0.31937 -0.17895 -0.25008
|
|
235 12D-1 -0.22351 -0.16278 -0.18439 -0.04344 -0.17895
|
|
236 12D+2 -0.12231 -0.22284 -0.14701 -0.08233 -0.01568
|
|
237 12D-2 -0.22284 -0.37962 -0.25464 -0.01568 -0.10044
|
|
238 13F 0 -0.00175 -0.00304 -0.00580 -0.00060 -0.00104
|
|
239 13F+1 0.00039 -0.00013 0.00129 0.00183 0.00346
|
|
240 13F-1 -0.00058 0.00039 0.00074 0.00135 0.00183
|
|
241 13F+2 0.00113 0.00273 0.00277 0.00073 0.00212
|
|
242 13F-2 0.00273 0.00428 0.00480 0.00212 0.00318
|
|
243 13F+3 -0.00100 0.00057 0.00000 -0.00394 0.00228
|
|
244 13F-3 0.00218 0.00378 0.00567 -0.00011 -0.00019
|
|
245 14F 0 0.02034 0.03523 0.04066 0.00736 0.01274
|
|
246 14F+1 -0.00449 -0.00334 -0.01390 -0.01360 -0.02671
|
|
247 14F-1 0.00184 -0.00449 -0.00802 -0.01101 -0.01360
|
|
248 14F+2 -0.01211 -0.03109 -0.02577 -0.01075 -0.01748
|
|
249 14F-2 -0.03109 -0.04800 -0.04463 -0.01748 -0.03094
|
|
250 14F+3 0.00784 -0.00453 0.00000 0.01421 -0.00821
|
|
251 14F-3 -0.02450 -0.04244 -0.04055 -0.00391 -0.00676
|
|
252 15G 0 0.00073 0.00127 0.00082 0.00041 0.00071
|
|
253 15G+1 0.00072 0.00128 0.00132 0.00025 0.00000
|
|
254 15G-1 0.00045 0.00072 0.00076 -0.00029 0.00025
|
|
255 15G+2 -0.00064 -0.00046 -0.00075 0.00061 -0.00125
|
|
256 15G-2 -0.00046 -0.00118 -0.00130 -0.00125 -0.00083
|
|
257 15G+3 0.00006 -0.00004 0.00000 0.00026 -0.00015
|
|
258 15G-3 -0.00152 -0.00262 -0.00217 -0.00097 -0.00168
|
|
259 15G+4 0.00056 0.00066 0.00086 0.00000 0.00031
|
|
260 15G-4 -0.00066 -0.00132 -0.00150 -0.00031 -0.00037
|
|
41 42 43 44 45
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.01055 1.04706 1.04706 1.05959 1.08167
|
|
1 1 P 1S 0.02196 0.00000 0.00000 0.03793 0.00000
|
|
2 2S -0.02217 0.00000 0.00000 -0.05676 0.00000
|
|
3 3S 0.17856 0.00000 0.00000 0.20613 0.00000
|
|
4 4S 0.60078 0.00000 0.00000 0.02011 0.00000
|
|
5 5S -4.50753 0.00000 0.00000 -0.74445 0.00000
|
|
6 6S 8.99782 0.00000 0.00000 3.96309 0.00000
|
|
7 7S 5.59880 0.00000 0.00000 7.46632 0.00000
|
|
8 8PX 0.00000 0.00000 -0.01914 0.00000 0.00000
|
|
9 8PY 0.00000 -0.01914 0.00000 0.00000 -0.03518
|
|
10 8PZ -0.07436 0.00000 0.00000 -0.00900 0.00000
|
|
11 9PX 0.00000 0.00000 0.08350 0.00000 0.00000
|
|
12 9PY 0.00000 0.08350 0.00000 0.00000 0.01990
|
|
13 9PZ 0.10310 0.00000 0.00000 -0.01546 0.00000
|
|
14 10PX 0.00000 0.00000 0.36254 0.00000 0.00000
|
|
15 10PY 0.00000 0.36254 0.00000 0.00000 -0.12385
|
|
16 10PZ 0.05189 0.00000 0.00000 -0.09579 0.00000
|
|
17 11PX 0.00000 0.00000 -1.60001 0.00000 0.00000
|
|
18 11PY 0.00000 -1.60001 0.00000 0.00000 1.46318
|
|
19 11PZ 1.66074 0.00000 0.00000 0.88404 0.00000
|
|
20 12PX 0.00000 0.00000 -3.63825 0.00000 0.00000
|
|
21 12PY 0.00000 -3.63825 0.00000 0.00000 -0.82968
|
|
22 12PZ -7.64695 0.00000 0.00000 -6.56590 0.00000
|
|
23 13PX 0.00000 0.00000 0.71136 0.00000 0.00000
|
|
24 13PY 0.00000 0.71136 0.00000 0.00000 0.10243
|
|
25 13PZ -0.32819 0.00000 0.00000 -1.18876 0.00000
|
|
26 14D 0 -0.64876 0.00000 0.00000 2.13223 0.00000
|
|
27 14D+1 0.00000 0.00000 -1.36171 0.00000 0.00000
|
|
28 14D-1 0.00000 -1.36171 0.00000 0.00000 -0.23584
|
|
29 14D+2 0.00000 1.46254 0.00000 0.00000 4.21804
|
|
30 14D-2 0.00000 0.00000 1.46254 0.00000 0.00000
|
|
31 15D 0 0.62310 0.00000 0.00000 -0.40580 0.00000
|
|
32 15D+1 0.00000 0.00000 1.69681 0.00000 0.00000
|
|
33 15D-1 0.00000 1.69681 0.00000 0.00000 -0.32589
|
|
34 15D+2 0.00000 0.85875 0.00000 0.00000 -0.34744
|
|
35 15D-2 0.00000 0.00000 0.85875 0.00000 0.00000
|
|
36 16D 0 0.02169 0.00000 0.00000 -0.06694 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.00565 0.00000 0.00000
|
|
38 16D-1 0.00000 -0.00565 0.00000 0.00000 -0.08115
|
|
39 16D+2 0.00000 -0.06697 0.00000 0.00000 -0.15027
|
|
40 16D-2 0.00000 0.00000 -0.06697 0.00000 0.00000
|
|
41 17D 0 0.06337 0.00000 0.00000 -0.06626 0.00000
|
|
42 17D+1 0.00000 0.00000 0.04888 0.00000 0.00000
|
|
43 17D-1 0.00000 0.04888 0.00000 0.00000 0.01422
|
|
44 17D+2 0.00000 -0.03106 0.00000 0.00000 -0.02337
|
|
45 17D-2 0.00000 0.00000 -0.03106 0.00000 0.00000
|
|
46 18F 0 1.26736 0.00000 0.00000 0.31667 0.00000
|
|
47 18F+1 0.00000 0.00000 1.54999 0.00000 0.00000
|
|
48 18F-1 0.00000 1.54999 0.00000 0.00000 1.15293
|
|
49 18F+2 0.00000 0.55620 0.00000 0.00000 -3.00000
|
|
50 18F-2 0.00000 0.00000 0.55620 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -1.35861 0.00000 0.00000 -0.14384 0.00000
|
|
53 19F 0 0.44759 0.00000 0.00000 -0.13157 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.08154 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.08154 0.00000 0.00000 -0.03346
|
|
56 19F+2 0.00000 -0.51401 0.00000 0.00000 -0.00257
|
|
57 19F-2 0.00000 0.00000 -0.51401 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.53038 0.00000 0.00000 0.17683 0.00000
|
|
60 20F 0 -0.09810 0.00000 0.00000 0.00546 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.00454 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.00454 0.00000 0.00000 0.04703
|
|
63 20F+2 0.00000 -0.02951 0.00000 0.00000 0.00901
|
|
64 20F-2 0.00000 0.00000 -0.02951 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.11436 0.00000 0.00000 -0.00291 0.00000
|
|
67 21G 0 -0.39906 0.00000 0.00000 -0.23507 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.18329 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.18329 0.00000 0.00000 -0.32343
|
|
70 21G+2 0.00000 -0.22681 0.00000 0.00000 0.35654
|
|
71 21G-2 0.00000 0.00000 -0.22681 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.78978 0.00000 0.00000 0.07015 0.00000
|
|
74 21G+4 0.00000 -0.00221 0.00000 0.00000 -0.10522
|
|
75 21G-4 0.00000 0.00000 0.00221 0.00000 0.00000
|
|
76 22G 0 0.00829 0.00000 0.00000 0.02307 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.01501 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.01501 0.00000 0.00000 0.03608
|
|
79 22G+2 0.00000 0.06778 0.00000 0.00000 -0.05421
|
|
80 22G-2 0.00000 0.00000 0.06778 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.04278 0.00000 0.00000 -0.02326 0.00000
|
|
83 22G+4 0.00000 -0.03176 0.00000 0.00000 0.01314
|
|
84 22G-4 0.00000 0.00000 0.03176 0.00000 0.00000
|
|
85 23H 0 0.00320 0.00000 0.00000 0.05719 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.01176 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.01176 0.00000 0.00000 0.04176
|
|
88 23H+2 0.00000 0.03991 0.00000 0.00000 0.00412
|
|
89 23H-2 0.00000 0.00000 0.03991 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.12600 0.00000 0.00000 -0.05030 0.00000
|
|
92 23H+4 0.00000 -0.00589 0.00000 0.00000 0.02729
|
|
93 23H-4 0.00000 0.00000 0.00589 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.01761 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.01761 0.00000 0.00000 -0.03701
|
|
96 2 H 1S -0.01417 -0.01854 0.00000 -0.03018 -0.00431
|
|
97 2S 0.15620 -0.04986 0.00000 0.05468 -0.10811
|
|
98 3S -2.45658 -1.33268 0.00000 -0.88918 2.14145
|
|
99 4S -3.29332 6.17533 0.00000 -2.97700 -0.02302
|
|
100 5S -0.48991 -1.08489 0.00000 -1.13768 -0.33824
|
|
101 6PX 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
102 6PY -0.00282 -0.00578 0.00000 -0.00425 -0.00020
|
|
103 6PZ -0.00724 0.01518 0.00000 0.01120 0.00334
|
|
104 7PX 0.00000 0.00000 0.00924 0.00000 0.00000
|
|
105 7PY -0.00121 0.04287 0.00000 0.02310 0.00813
|
|
106 7PZ 0.04249 -0.08911 0.00000 -0.05252 -0.01829
|
|
107 8PX 0.00000 0.00000 0.00954 0.00000 0.00000
|
|
108 8PY 0.52424 -0.11675 0.00000 -0.04169 -0.44836
|
|
109 8PZ -0.51103 0.33910 0.00000 0.15229 0.26950
|
|
110 9PX 0.00000 0.00000 -0.78824 0.00000 0.00000
|
|
111 9PY 0.92951 -2.23404 0.00000 2.00906 2.17958
|
|
112 9PZ -0.31808 3.09162 0.00000 0.17520 0.43261
|
|
113 10D 0 -0.00299 0.00681 0.00000 0.00838 0.01074
|
|
114 10D+1 0.00000 0.00000 -0.00503 0.00000 0.00000
|
|
115 10D-1 -0.00627 -0.00854 0.00000 -0.00505 0.00369
|
|
116 10D+2 -0.00994 0.00035 0.00000 0.00515 0.01567
|
|
117 10D-2 0.00000 0.00000 0.00957 0.00000 0.00000
|
|
118 11D 0 0.01250 -0.03489 0.00000 -0.04328 -0.06198
|
|
119 11D+1 0.00000 0.00000 0.01919 0.00000 0.00000
|
|
120 11D-1 0.06460 0.06712 0.00000 0.03035 -0.04679
|
|
121 11D+2 0.06895 0.01518 0.00000 -0.02333 -0.10175
|
|
122 11D-2 0.00000 0.00000 -0.05218 0.00000 0.00000
|
|
123 12D 0 -0.00147 0.28275 0.00000 0.31744 0.30388
|
|
124 12D+1 0.00000 0.00000 -0.10147 0.00000 0.00000
|
|
125 12D-1 -0.03404 -0.92120 0.00000 -0.18545 0.19004
|
|
126 12D+2 -0.05689 -0.37581 0.00000 0.16885 0.47636
|
|
127 12D-2 0.00000 0.00000 0.23944 0.00000 0.00000
|
|
128 13F 0 0.00549 0.00588 0.00000 0.00100 -0.00383
|
|
129 13F+1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
130 13F-1 0.00744 0.00567 0.00000 0.00477 0.00266
|
|
131 13F+2 0.00835 0.01379 0.00000 0.00223 -0.01338
|
|
132 13F-2 0.00000 0.00000 0.00338 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.00780 0.00000 0.00000
|
|
134 13F-3 -0.00618 -0.00644 0.00000 -0.00040 0.00498
|
|
135 14F 0 -0.01929 -0.05596 0.00000 0.00049 0.02177
|
|
136 14F+1 0.00000 0.00000 -0.00461 0.00000 0.00000
|
|
137 14F-1 -0.04343 -0.06705 0.00000 -0.04952 -0.01944
|
|
138 14F+2 -0.03367 -0.12438 0.00000 -0.01550 0.07328
|
|
139 14F-2 0.00000 0.00000 -0.00503 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 0.04310 0.00000 0.00000
|
|
141 14F-3 0.01888 0.05693 0.00000 -0.00383 -0.03574
|
|
142 15G 0 -0.00105 -0.00284 0.00000 -0.00122 -0.00066
|
|
143 15G+1 0.00000 0.00000 -0.00115 0.00000 0.00000
|
|
144 15G-1 -0.00069 0.00153 0.00000 -0.00156 -0.00065
|
|
145 15G+2 -0.00258 -0.00333 0.00000 -0.00166 -0.00002
|
|
146 15G-2 0.00000 0.00000 0.00197 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
148 15G-3 0.00026 0.00438 0.00000 0.00001 -0.00227
|
|
149 15G+4 -0.00029 0.00140 0.00000 0.00006 -0.00047
|
|
150 15G-4 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
151 3 H 1S -0.01417 0.00927 -0.01606 -0.03018 0.00215
|
|
152 2S 0.15620 0.02493 -0.04318 0.05468 0.05405
|
|
153 3S -2.45658 0.66634 -1.15413 -0.88918 -1.07073
|
|
154 4S -3.29332 -3.08767 5.34799 -2.97700 0.01151
|
|
155 5S -0.48991 0.54244 -0.93954 -1.13768 0.16912
|
|
156 6PX -0.00244 0.00093 -0.00525 -0.00368 -0.00266
|
|
157 6PY 0.00141 -0.00418 0.00093 0.00212 -0.00481
|
|
158 6PZ -0.00724 -0.00759 0.01314 0.01120 -0.00167
|
|
159 7PX -0.00105 -0.01456 0.03446 0.02001 0.01141
|
|
160 7PY 0.00060 0.01765 -0.01456 -0.01155 0.02788
|
|
161 7PZ 0.04249 0.04456 -0.07717 -0.05252 0.00914
|
|
162 8PX 0.45400 0.05469 -0.08518 -0.03611 0.15946
|
|
163 8PY -0.26212 -0.02204 0.05469 0.02085 -0.17217
|
|
164 8PZ -0.51103 -0.16955 0.29367 0.15229 -0.13475
|
|
165 9PX 0.80498 0.62605 -1.87259 1.73989 -2.03954
|
|
166 9PY -0.46476 -1.14969 0.62605 -1.00453 -1.35301
|
|
167 9PZ -0.31808 -1.54581 2.67743 0.17520 -0.21630
|
|
168 10D 0 -0.00299 -0.00341 0.00590 0.00838 -0.00537
|
|
169 10D+1 -0.00543 0.00152 -0.00766 -0.00437 -0.00358
|
|
170 10D-1 0.00314 -0.00591 0.00152 0.00252 -0.00250
|
|
171 10D+2 0.00497 0.00726 0.00399 -0.00257 0.01631
|
|
172 10D-2 -0.00861 0.00399 0.00265 0.00446 0.00037
|
|
173 11D 0 0.01250 0.01744 -0.03022 -0.04328 0.03099
|
|
174 11D+1 0.05595 -0.02076 0.05514 0.02628 0.02980
|
|
175 11D-1 -0.03230 0.03117 -0.02076 -0.01517 0.00483
|
|
176 11D+2 -0.03447 -0.03534 -0.02917 0.01167 -0.09693
|
|
177 11D-2 0.05971 -0.02917 -0.00166 -0.02020 0.00279
|
|
178 12D 0 -0.00147 -0.14138 0.24487 0.31744 -0.15194
|
|
179 12D+1 -0.02948 0.35495 -0.71627 -0.16060 -0.11389
|
|
180 12D-1 0.01702 -0.30641 0.35495 0.09272 -0.00723
|
|
181 12D+2 0.02845 0.08563 0.26641 -0.08442 0.56869
|
|
182 12D-2 -0.04927 0.26641 -0.22200 0.14623 0.05330
|
|
183 13F 0 0.00549 -0.00294 0.00509 0.00100 0.00192
|
|
184 13F+1 0.00644 -0.00264 0.00415 0.00413 -0.00414
|
|
185 13F-1 -0.00372 0.00110 -0.00264 -0.00239 -0.00451
|
|
186 13F+2 -0.00417 0.00598 -0.00451 -0.00112 -0.00206
|
|
187 13F-2 0.00723 -0.00451 0.01119 0.00193 0.00654
|
|
188 13F+3 0.00000 0.00676 0.00390 0.00000 0.00673
|
|
189 13F-3 -0.00618 0.00322 -0.00558 -0.00040 -0.00249
|
|
190 14F 0 -0.01929 0.02798 -0.04846 0.00049 -0.01088
|
|
191 14F+1 -0.03761 0.02704 -0.05144 -0.04288 0.02803
|
|
192 14F-1 0.02171 -0.02022 0.02704 0.02476 0.02910
|
|
193 14F+2 0.01683 -0.03487 0.05168 0.00775 0.01015
|
|
194 14F-2 -0.02916 0.05168 -0.09455 -0.01342 -0.03645
|
|
195 14F+3 0.00000 -0.03733 -0.02155 0.00000 -0.05186
|
|
196 14F-3 0.01888 -0.02846 0.04930 -0.00383 0.01787
|
|
197 15G 0 -0.00105 0.00142 -0.00246 -0.00122 0.00033
|
|
198 15G+1 -0.00059 -0.00116 0.00086 -0.00135 0.00026
|
|
199 15G-1 0.00034 -0.00048 -0.00116 0.00078 -0.00020
|
|
200 15G+2 0.00129 0.00065 0.00230 0.00083 -0.00103
|
|
201 15G-2 -0.00224 0.00230 -0.00200 -0.00144 -0.00058
|
|
202 15G+3 0.00000 -0.00034 -0.00020 0.00000 0.00018
|
|
203 15G-3 0.00026 -0.00219 0.00379 0.00001 0.00113
|
|
204 15G+4 0.00014 0.00053 -0.00050 -0.00003 0.00141
|
|
205 15G-4 0.00025 0.00050 -0.00111 -0.00005 -0.00108
|
|
206 4 H 1S -0.01417 0.00927 0.01606 -0.03018 0.00215
|
|
207 2S 0.15620 0.02493 0.04318 0.05468 0.05405
|
|
208 3S -2.45658 0.66634 1.15413 -0.88918 -1.07073
|
|
209 4S -3.29332 -3.08767 -5.34799 -2.97700 0.01151
|
|
210 5S -0.48991 0.54244 0.93954 -1.13768 0.16912
|
|
211 6PX 0.00244 -0.00093 -0.00525 0.00368 0.00266
|
|
212 6PY 0.00141 -0.00418 -0.00093 0.00212 -0.00481
|
|
213 6PZ -0.00724 -0.00759 -0.01314 0.01120 -0.00167
|
|
214 7PX 0.00105 0.01456 0.03446 -0.02001 -0.01141
|
|
215 7PY 0.00060 0.01765 0.01456 -0.01155 0.02788
|
|
216 7PZ 0.04249 0.04456 0.07717 -0.05252 0.00914
|
|
217 8PX -0.45400 -0.05469 -0.08518 0.03611 -0.15946
|
|
218 8PY -0.26212 -0.02204 -0.05469 0.02085 -0.17217
|
|
219 8PZ -0.51103 -0.16955 -0.29367 0.15229 -0.13475
|
|
220 9PX -0.80498 -0.62605 -1.87259 -1.73989 2.03954
|
|
221 9PY -0.46476 -1.14969 -0.62605 -1.00453 -1.35301
|
|
222 9PZ -0.31808 -1.54581 -2.67743 0.17520 -0.21630
|
|
223 10D 0 -0.00299 -0.00341 -0.00590 0.00838 -0.00537
|
|
224 10D+1 0.00543 -0.00152 -0.00766 0.00437 0.00358
|
|
225 10D-1 0.00314 -0.00591 -0.00152 0.00252 -0.00250
|
|
226 10D+2 0.00497 0.00726 -0.00399 -0.00257 0.01631
|
|
227 10D-2 0.00861 -0.00399 0.00265 -0.00446 -0.00037
|
|
228 11D 0 0.01250 0.01744 0.03022 -0.04328 0.03099
|
|
229 11D+1 -0.05595 0.02076 0.05514 -0.02628 -0.02980
|
|
230 11D-1 -0.03230 0.03117 0.02076 -0.01517 0.00483
|
|
231 11D+2 -0.03447 -0.03534 0.02917 0.01167 -0.09693
|
|
232 11D-2 -0.05971 0.02917 -0.00166 0.02020 -0.00279
|
|
233 12D 0 -0.00147 -0.14138 -0.24487 0.31744 -0.15194
|
|
234 12D+1 0.02948 -0.35495 -0.71627 0.16060 0.11389
|
|
235 12D-1 0.01702 -0.30641 -0.35495 0.09272 -0.00723
|
|
236 12D+2 0.02845 0.08563 -0.26641 -0.08442 0.56869
|
|
237 12D-2 0.04927 -0.26641 -0.22200 -0.14623 -0.05330
|
|
238 13F 0 0.00549 -0.00294 -0.00509 0.00100 0.00192
|
|
239 13F+1 -0.00644 0.00264 0.00415 -0.00413 0.00414
|
|
240 13F-1 -0.00372 0.00110 0.00264 -0.00239 -0.00451
|
|
241 13F+2 -0.00417 0.00598 0.00451 -0.00112 -0.00206
|
|
242 13F-2 -0.00723 0.00451 0.01119 -0.00193 -0.00654
|
|
243 13F+3 0.00000 -0.00676 0.00390 0.00000 -0.00673
|
|
244 13F-3 -0.00618 0.00322 0.00558 -0.00040 -0.00249
|
|
245 14F 0 -0.01929 0.02798 0.04846 0.00049 -0.01088
|
|
246 14F+1 0.03761 -0.02704 -0.05144 0.04288 -0.02803
|
|
247 14F-1 0.02171 -0.02022 -0.02704 0.02476 0.02910
|
|
248 14F+2 0.01683 -0.03487 -0.05168 0.00775 0.01015
|
|
249 14F-2 0.02916 -0.05168 -0.09455 0.01342 0.03645
|
|
250 14F+3 0.00000 0.03733 -0.02155 0.00000 0.05186
|
|
251 14F-3 0.01888 -0.02846 -0.04930 -0.00383 0.01787
|
|
252 15G 0 -0.00105 0.00142 0.00246 -0.00122 0.00033
|
|
253 15G+1 0.00059 0.00116 0.00086 0.00135 -0.00026
|
|
254 15G-1 0.00034 -0.00048 0.00116 0.00078 -0.00020
|
|
255 15G+2 0.00129 0.00065 -0.00230 0.00083 -0.00103
|
|
256 15G-2 0.00224 -0.00230 -0.00200 0.00144 0.00058
|
|
257 15G+3 0.00000 0.00034 -0.00020 0.00000 -0.00018
|
|
258 15G-3 0.00026 -0.00219 -0.00379 0.00001 0.00113
|
|
259 15G+4 0.00014 0.00053 0.00050 -0.00003 0.00141
|
|
260 15G-4 -0.00025 -0.00050 -0.00111 0.00005 0.00108
|
|
46 47 48 49 50
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.08167 1.11302 1.15051 1.15051 1.53503
|
|
1 1 P 1S 0.00000 -0.02681 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.03137 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.15685 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.08384 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -2.15079 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 6.10988 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 -1.96677 0.00000 0.00000 0.00000
|
|
8 8PX -0.03518 0.00000 0.00000 0.10984 0.00000
|
|
9 8PY 0.00000 0.00000 0.10984 0.00000 -0.02953
|
|
10 8PZ 0.00000 -0.07645 0.00000 0.00000 0.00000
|
|
11 9PX 0.01990 0.00000 0.00000 -0.15865 0.00000
|
|
12 9PY 0.00000 0.00000 -0.15865 0.00000 0.03371
|
|
13 9PZ 0.00000 0.11265 0.00000 0.00000 0.00000
|
|
14 10PX -0.12385 0.00000 0.00000 -0.24202 0.00000
|
|
15 10PY 0.00000 0.00000 -0.24202 0.00000 0.08732
|
|
16 10PZ 0.00000 0.16553 0.00000 0.00000 0.00000
|
|
17 11PX 1.46318 0.00000 0.00000 -1.07350 0.00000
|
|
18 11PY 0.00000 0.00000 -1.07350 0.00000 0.63025
|
|
19 11PZ 0.00000 0.57305 0.00000 0.00000 0.00000
|
|
20 12PX -0.82968 0.00000 0.00000 11.82075 0.00000
|
|
21 12PY 0.00000 0.00000 11.82075 0.00000 -15.23620
|
|
22 12PZ 0.00000 -4.94374 0.00000 0.00000 0.00000
|
|
23 13PX 0.10243 0.00000 0.00000 -0.45630 0.00000
|
|
24 13PY 0.00000 0.00000 -0.45630 0.00000 -0.48139
|
|
25 13PZ 0.00000 0.46865 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 2.97197 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.23584 0.00000 0.00000 -4.90528 0.00000
|
|
28 14D-1 0.00000 0.00000 -4.90528 0.00000 5.15833
|
|
29 14D+2 0.00000 0.00000 -1.05502 0.00000 4.46358
|
|
30 14D-2 4.21804 0.00000 0.00000 -1.05502 0.00000
|
|
31 15D 0 0.00000 -0.03169 0.00000 0.00000 0.00000
|
|
32 15D+1 -0.32589 0.00000 0.00000 -1.43101 0.00000
|
|
33 15D-1 0.00000 0.00000 -1.43101 0.00000 1.78142
|
|
34 15D+2 0.00000 0.00000 -0.98908 0.00000 1.55236
|
|
35 15D-2 -0.34744 0.00000 0.00000 -0.98908 0.00000
|
|
36 16D 0 0.00000 -0.04391 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.08115 0.00000 0.00000 0.32216 0.00000
|
|
38 16D-1 0.00000 0.00000 0.32216 0.00000 -0.07792
|
|
39 16D+2 0.00000 0.00000 0.18266 0.00000 -0.08843
|
|
40 16D-2 -0.15027 0.00000 0.00000 0.18266 0.00000
|
|
41 17D 0 0.00000 -0.01455 0.00000 0.00000 0.00000
|
|
42 17D+1 0.01422 0.00000 0.00000 -0.00953 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.00953 0.00000 0.08067
|
|
44 17D+2 0.00000 0.00000 -0.01434 0.00000 0.07198
|
|
45 17D-2 -0.02337 0.00000 0.00000 -0.01434 0.00000
|
|
46 18F 0 0.00000 -1.07986 0.00000 0.00000 0.00000
|
|
47 18F+1 1.15293 0.00000 0.00000 1.12824 0.00000
|
|
48 18F-1 0.00000 0.00000 1.12824 0.00000 -0.10174
|
|
49 18F+2 0.00000 0.00000 -0.04071 0.00000 -2.20784
|
|
50 18F-2 -3.00000 0.00000 0.00000 -0.04071 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 1.63572 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.48215 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.03346 0.00000 0.00000 0.16425 0.00000
|
|
55 19F-1 0.00000 0.00000 0.16425 0.00000 0.17680
|
|
56 19F+2 0.00000 0.00000 0.74899 0.00000 -0.07936
|
|
57 19F-2 -0.00257 0.00000 0.00000 0.74899 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.54896 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.07408 0.00000 0.00000 0.00000
|
|
61 20F+1 0.04703 0.00000 0.00000 0.01933 0.00000
|
|
62 20F-1 0.00000 0.00000 0.01933 0.00000 -0.05387
|
|
63 20F+2 0.00000 0.00000 -0.06267 0.00000 -0.06006
|
|
64 20F-2 0.00901 0.00000 0.00000 -0.06267 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.08858 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.25594 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.32343 0.00000 0.00000 0.16364 0.00000
|
|
69 21G-1 0.00000 0.00000 0.16364 0.00000 -0.20726
|
|
70 21G+2 0.00000 0.00000 -0.12287 0.00000 -0.02445
|
|
71 21G-2 0.35654 0.00000 0.00000 -0.12287 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.08705 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.31726 0.00000 -0.17361
|
|
75 21G-4 0.10522 0.00000 0.00000 -0.31726 0.00000
|
|
76 22G 0 0.00000 -0.01876 0.00000 0.00000 0.00000
|
|
77 22G+1 0.03608 0.00000 0.00000 0.03254 0.00000
|
|
78 22G-1 0.00000 0.00000 0.03254 0.00000 -0.03293
|
|
79 22G+2 0.00000 0.00000 -0.03381 0.00000 0.01903
|
|
80 22G-2 -0.05421 0.00000 0.00000 -0.03381 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.06524 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.02775 0.00000 -0.03305
|
|
84 22G-4 -0.01314 0.00000 0.00000 -0.02775 0.00000
|
|
85 23H 0 0.00000 0.04984 0.00000 0.00000 0.00000
|
|
86 23H+1 0.04176 0.00000 0.00000 -0.07034 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.07034 0.00000 0.03647
|
|
88 23H+2 0.00000 0.00000 -0.01495 0.00000 0.01753
|
|
89 23H-2 0.00412 0.00000 0.00000 -0.01495 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.06757 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.11317 0.00000 0.06838
|
|
93 23H-4 -0.02729 0.00000 0.00000 0.11317 0.00000
|
|
94 23H+5 0.03701 0.00000 0.00000 -0.01469 0.00000
|
|
95 23H-5 0.00000 0.00000 0.01469 0.00000 -0.00481
|
|
96 2 H 1S 0.00000 0.01730 0.01646 0.00000 0.04473
|
|
97 2S 0.00000 0.05702 0.29253 0.00000 -0.26484
|
|
98 3S 0.00000 0.12415 -1.32316 0.00000 2.20105
|
|
99 4S 0.00000 -1.76881 -10.70978 0.00000 15.47086
|
|
100 5S 0.00000 0.70859 1.77984 0.00000 -0.55892
|
|
101 6PX -0.00634 0.00000 0.00000 -0.00468 0.00000
|
|
102 6PY 0.00000 0.01327 0.02056 0.00000 0.00528
|
|
103 6PZ 0.00000 -0.00567 -0.01624 0.00000 -0.00058
|
|
104 7PX 0.03447 0.00000 0.00000 0.02232 0.00000
|
|
105 7PY 0.00000 -0.07573 -0.13241 0.00000 -0.00315
|
|
106 7PZ 0.00000 0.03570 0.09825 0.00000 -0.02362
|
|
107 8PX -0.08010 0.00000 0.00000 -0.05127 0.00000
|
|
108 8PY 0.00000 0.45701 1.02222 0.00000 -0.18183
|
|
109 8PZ 0.00000 -0.29065 -0.74617 0.00000 0.20140
|
|
110 9PX -2.53054 0.00000 0.00000 -1.88062 0.00000
|
|
111 9PY 0.00000 1.44881 3.00845 0.00000 -5.21616
|
|
112 9PZ 0.00000 1.38628 -1.17399 0.00000 4.11978
|
|
113 10D 0 0.00000 0.01179 -0.00069 0.00000 0.00159
|
|
114 10D+1 -0.00456 0.00000 0.00000 -0.00354 0.00000
|
|
115 10D-1 0.00000 -0.00620 -0.01400 0.00000 0.00409
|
|
116 10D+2 0.00000 0.00171 -0.00553 0.00000 0.01058
|
|
117 10D-2 0.01652 0.00000 0.00000 0.01206 0.00000
|
|
118 11D 0 0.00000 -0.06180 -0.00027 0.00000 -0.01588
|
|
119 11D+1 0.02204 0.00000 0.00000 0.01908 0.00000
|
|
120 11D-1 0.00000 0.04430 0.09208 0.00000 -0.01348
|
|
121 11D+2 0.00000 -0.00572 0.04485 0.00000 -0.05158
|
|
122 11D-2 -0.09532 0.00000 0.00000 -0.06757 0.00000
|
|
123 12D 0 0.00000 0.37912 0.04740 0.00000 0.21616
|
|
124 12D+1 -0.07298 0.00000 0.00000 -0.18869 0.00000
|
|
125 12D-1 0.00000 0.02784 0.37006 0.00000 -0.59930
|
|
126 12D+2 0.00000 0.29340 0.37612 0.00000 -0.12170
|
|
127 12D-2 0.59946 0.00000 0.00000 0.42854 0.00000
|
|
128 13F 0 0.00000 0.00135 0.00476 0.00000 0.00110
|
|
129 13F+1 -0.00690 0.00000 0.00000 0.00016 0.00000
|
|
130 13F-1 0.00000 0.00488 0.00349 0.00000 0.00747
|
|
131 13F+2 0.00000 0.00407 0.00641 0.00000 0.00310
|
|
132 13F-2 0.00172 0.00000 0.00000 -0.00141 0.00000
|
|
133 13F+3 -0.00777 0.00000 0.00000 -0.00529 0.00000
|
|
134 13F-3 0.00000 -0.00183 -0.00566 0.00000 -0.00067
|
|
135 14F 0 0.00000 0.01103 0.00831 0.00000 -0.02699
|
|
136 14F+1 0.04528 0.00000 0.00000 -0.00796 0.00000
|
|
137 14F-1 0.00000 -0.03520 0.00864 0.00000 -0.08008
|
|
138 14F+2 0.00000 0.00190 0.03364 0.00000 -0.06765
|
|
139 14F-2 -0.01089 0.00000 0.00000 0.02925 0.00000
|
|
140 14F+3 0.05989 0.00000 0.00000 0.04411 0.00000
|
|
141 14F-3 0.00000 -0.00956 -0.01094 0.00000 0.02403
|
|
142 15G 0 0.00000 -0.00060 0.00115 0.00000 -0.00231
|
|
143 15G+1 -0.00005 0.00000 0.00000 -0.00006 0.00000
|
|
144 15G-1 0.00000 -0.00230 -0.00077 0.00000 -0.00027
|
|
145 15G+2 0.00000 -0.00068 0.00259 0.00000 -0.00353
|
|
146 15G-2 -0.00137 0.00000 0.00000 0.00166 0.00000
|
|
147 15G+3 -0.00020 0.00000 0.00000 0.00287 0.00000
|
|
148 15G-3 0.00000 -0.00156 -0.00318 0.00000 0.00229
|
|
149 15G+4 0.00000 -0.00082 -0.00132 0.00000 0.00075
|
|
150 15G-4 -0.00203 0.00000 0.00000 -0.00197 0.00000
|
|
151 3 H 1S -0.00373 0.01730 -0.00823 0.01426 -0.02236
|
|
152 2S -0.09363 0.05702 -0.14627 0.25334 0.13242
|
|
153 3S 1.85455 0.12415 0.66158 -1.14589 -1.10053
|
|
154 4S -0.01994 -1.76881 5.35489 -9.27494 -7.73543
|
|
155 5S -0.29293 0.70859 -0.88992 1.54139 0.27946
|
|
156 6PX -0.00174 0.01149 -0.01093 0.01425 -0.00335
|
|
157 6PY -0.00266 -0.00663 0.00163 -0.01093 -0.00052
|
|
158 6PZ 0.00290 -0.00567 0.00812 -0.01406 0.00029
|
|
159 7PX 0.01471 -0.06558 0.06700 -0.09373 0.00533
|
|
160 7PY 0.01141 0.03786 -0.01637 0.06700 0.00608
|
|
161 7PZ -0.01584 0.03570 -0.04913 0.08509 0.01181
|
|
162 8PX -0.35630 0.39578 -0.46484 0.75385 0.07587
|
|
163 8PY 0.15946 -0.22851 0.21710 -0.46484 -0.05042
|
|
164 8PZ 0.23339 -0.29065 0.37308 -0.64620 -0.10070
|
|
165 9PX 1.00205 1.25471 -2.11703 1.78618 2.22831
|
|
166 9PY -2.03954 -0.72441 -0.65835 -2.11703 -1.35662
|
|
167 9PZ 0.37465 1.38628 0.58700 -1.01671 -2.05989
|
|
168 10D 0 0.00930 0.01179 0.00034 -0.00059 -0.00079
|
|
169 10D+1 0.00163 -0.00537 0.00453 -0.01139 0.00936
|
|
170 10D-1 -0.00358 0.00310 -0.00616 0.00453 0.02030
|
|
171 10D+2 0.00037 -0.00086 0.00766 0.00762 0.01744
|
|
172 10D-2 0.01588 0.00148 0.00762 -0.00113 0.00396
|
|
173 11D 0 -0.05367 -0.06180 0.00013 -0.00023 0.00794
|
|
174 11D+1 -0.02958 0.03836 -0.03161 0.07383 -0.04444
|
|
175 11D-1 0.02980 -0.02215 0.03733 -0.03161 -0.09045
|
|
176 11D+2 0.00279 0.00286 -0.03947 -0.04868 -0.08201
|
|
177 11D-2 -0.10015 -0.00495 -0.04868 0.01675 -0.01757
|
|
178 12D 0 0.26317 0.37912 -0.02370 0.04105 -0.10808
|
|
179 12D+1 0.12429 0.02411 -0.24195 0.23037 0.47426
|
|
180 12D-1 -0.11389 -0.01392 -0.04900 -0.24195 0.22215
|
|
181 12D+2 0.05330 -0.14670 0.41543 0.02270 0.18228
|
|
182 12D-2 0.50714 0.25409 0.02270 0.38923 0.17551
|
|
183 13F 0 -0.00332 0.00135 -0.00238 0.00412 -0.00055
|
|
184 13F+1 0.00027 0.00422 -0.00144 0.00265 -0.00422
|
|
185 13F-1 -0.00414 -0.00244 0.00099 -0.00144 0.00017
|
|
186 13F+2 0.00654 -0.00203 0.00054 -0.00339 0.00409
|
|
187 13F-2 -0.00960 0.00352 -0.00339 0.00446 0.00057
|
|
188 13F+3 0.00389 0.00000 0.00458 0.00264 0.00123
|
|
189 13F-3 0.00431 -0.00183 0.00283 -0.00490 0.00033
|
|
190 14F 0 0.01885 0.01103 -0.00416 0.00720 0.01349
|
|
191 14F+1 -0.00326 -0.03049 -0.00719 0.00449 0.04317
|
|
192 14F-1 0.02803 0.01760 -0.00381 -0.00719 -0.00532
|
|
193 14F+2 -0.03645 -0.00095 0.03035 -0.00190 -0.04751
|
|
194 14F-2 0.05223 0.00165 -0.00190 0.03254 0.01163
|
|
195 14F+3 -0.02994 0.00000 -0.03820 -0.02205 -0.00012
|
|
196 14F-3 -0.03096 -0.00956 0.00547 -0.00948 -0.01202
|
|
197 15G 0 -0.00057 -0.00060 -0.00058 0.00100 0.00116
|
|
198 15G+1 -0.00050 -0.00199 0.00031 -0.00059 -0.00009
|
|
199 15G-1 0.00026 0.00115 -0.00024 0.00031 -0.00043
|
|
200 15G+2 -0.00058 0.00034 0.00189 -0.00040 -0.00213
|
|
201 15G-2 -0.00036 -0.00059 -0.00040 0.00236 0.00081
|
|
202 15G+3 0.00010 0.00000 -0.00249 -0.00144 0.00216
|
|
203 15G-3 -0.00196 -0.00156 0.00159 -0.00276 -0.00115
|
|
204 15G+4 0.00108 0.00041 0.00115 0.00142 -0.00004
|
|
205 15G-4 -0.00016 0.00071 -0.00142 0.00050 0.00046
|
|
206 4 H 1S 0.00373 0.01730 -0.00823 -0.01426 -0.02236
|
|
207 2S 0.09363 0.05702 -0.14627 -0.25334 0.13242
|
|
208 3S -1.85455 0.12415 0.66158 1.14589 -1.10053
|
|
209 4S 0.01994 -1.76881 5.35489 9.27494 -7.73543
|
|
210 5S 0.29293 0.70859 -0.88992 -1.54139 0.27946
|
|
211 6PX -0.00174 -0.01149 0.01093 0.01425 0.00335
|
|
212 6PY 0.00266 -0.00663 0.00163 0.01093 -0.00052
|
|
213 6PZ -0.00290 -0.00567 0.00812 0.01406 0.00029
|
|
214 7PX 0.01471 0.06558 -0.06700 -0.09373 -0.00533
|
|
215 7PY -0.01141 0.03786 -0.01637 -0.06700 0.00608
|
|
216 7PZ 0.01584 0.03570 -0.04913 -0.08509 0.01181
|
|
217 8PX -0.35630 -0.39578 0.46484 0.75385 -0.07587
|
|
218 8PY -0.15946 -0.22851 0.21710 0.46484 -0.05042
|
|
219 8PZ -0.23339 -0.29065 0.37308 0.64620 -0.10070
|
|
220 9PX 1.00205 -1.25471 2.11703 1.78618 -2.22831
|
|
221 9PY 2.03954 -0.72441 -0.65835 2.11703 -1.35662
|
|
222 9PZ -0.37465 1.38628 0.58700 1.01671 -2.05989
|
|
223 10D 0 -0.00930 0.01179 0.00034 0.00059 -0.00079
|
|
224 10D+1 0.00163 0.00537 -0.00453 -0.01139 -0.00936
|
|
225 10D-1 0.00358 0.00310 -0.00616 -0.00453 0.02030
|
|
226 10D+2 -0.00037 -0.00086 0.00766 -0.00762 0.01744
|
|
227 10D-2 0.01588 -0.00148 -0.00762 -0.00113 -0.00396
|
|
228 11D 0 0.05367 -0.06180 0.00013 0.00023 0.00794
|
|
229 11D+1 -0.02958 -0.03836 0.03161 0.07383 0.04444
|
|
230 11D-1 -0.02980 -0.02215 0.03733 0.03161 -0.09045
|
|
231 11D+2 -0.00279 0.00286 -0.03947 0.04868 -0.08201
|
|
232 11D-2 -0.10015 0.00495 0.04868 0.01675 0.01757
|
|
233 12D 0 -0.26317 0.37912 -0.02370 -0.04105 -0.10808
|
|
234 12D+1 0.12429 -0.02411 0.24195 0.23037 -0.47426
|
|
235 12D-1 0.11389 -0.01392 -0.04900 0.24195 0.22215
|
|
236 12D+2 -0.05330 -0.14670 0.41543 -0.02270 0.18228
|
|
237 12D-2 0.50714 -0.25409 -0.02270 0.38923 -0.17551
|
|
238 13F 0 0.00332 0.00135 -0.00238 -0.00412 -0.00055
|
|
239 13F+1 0.00027 -0.00422 0.00144 0.00265 0.00422
|
|
240 13F-1 0.00414 -0.00244 0.00099 0.00144 0.00017
|
|
241 13F+2 -0.00654 -0.00203 0.00054 0.00339 0.00409
|
|
242 13F-2 -0.00960 -0.00352 0.00339 0.00446 -0.00057
|
|
243 13F+3 0.00389 0.00000 -0.00458 0.00264 -0.00123
|
|
244 13F-3 -0.00431 -0.00183 0.00283 0.00490 0.00033
|
|
245 14F 0 -0.01885 0.01103 -0.00416 -0.00720 0.01349
|
|
246 14F+1 -0.00326 0.03049 0.00719 0.00449 -0.04317
|
|
247 14F-1 -0.02803 0.01760 -0.00381 0.00719 -0.00532
|
|
248 14F+2 0.03645 -0.00095 0.03035 0.00190 -0.04751
|
|
249 14F-2 0.05223 -0.00165 0.00190 0.03254 -0.01163
|
|
250 14F+3 -0.02994 0.00000 0.03820 -0.02205 0.00012
|
|
251 14F-3 0.03096 -0.00956 0.00547 0.00948 -0.01202
|
|
252 15G 0 0.00057 -0.00060 -0.00058 -0.00100 0.00116
|
|
253 15G+1 -0.00050 0.00199 -0.00031 -0.00059 0.00009
|
|
254 15G-1 -0.00026 0.00115 -0.00024 -0.00031 -0.00043
|
|
255 15G+2 0.00058 0.00034 0.00189 0.00040 -0.00213
|
|
256 15G-2 -0.00036 0.00059 0.00040 0.00236 -0.00081
|
|
257 15G+3 0.00010 0.00000 0.00249 -0.00144 -0.00216
|
|
258 15G-3 0.00196 -0.00156 0.00159 0.00276 -0.00115
|
|
259 15G+4 -0.00108 0.00041 0.00115 -0.00142 -0.00004
|
|
260 15G-4 -0.00016 -0.00071 0.00142 0.00050 -0.00046
|
|
51 52 53 54 55
|
|
(E)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 1.53503 1.66923 1.66923 1.68379 1.72656
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.02953 0.00348 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00348 0.00000 0.01572
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX -0.03371 -0.00565 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.00565 0.00000 0.01111
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.08732 -0.01583 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.01583 0.00000 0.15906
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX -0.63025 0.05691 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.05691 0.00000 -0.60487
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 15.23620 0.12629 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.12629 0.00000 -3.92753
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.48139 0.03522 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.03522 0.00000 0.01414
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -5.15833 -0.68430 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.68430 0.00000 1.89515
|
|
29 14D+2 0.00000 0.00000 1.21598 0.00000 1.73693
|
|
30 14D-2 -4.46358 1.21598 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -1.78142 -0.17170 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.17170 0.00000 1.68788
|
|
34 15D+2 0.00000 0.00000 0.12339 0.00000 1.02948
|
|
35 15D-2 -1.55236 0.12339 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.07792 0.05923 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.05923 0.00000 -0.15377
|
|
39 16D+2 0.00000 0.00000 -0.05313 0.00000 -0.06227
|
|
40 16D-2 0.08843 -0.05313 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.08067 0.00629 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00629 0.00000 0.05267
|
|
44 17D+2 0.00000 0.00000 0.00153 0.00000 0.03289
|
|
45 17D-2 -0.07198 0.00153 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.10174 0.14912 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.14912 0.00000 -0.45202
|
|
49 18F+2 0.00000 0.00000 -0.42694 0.00000 -0.88455
|
|
50 18F-2 2.20784 -0.42694 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.11771 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.17680 0.63091 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.63091 0.00000 -1.39486
|
|
56 19F+2 0.00000 0.00000 -0.11334 0.00000 -1.13675
|
|
57 19F-2 0.07936 -0.11334 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 1.68454 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.05387 -0.07280 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.07280 0.00000 0.15866
|
|
63 20F+2 0.00000 0.00000 0.01305 0.00000 0.08152
|
|
64 20F-2 0.06006 0.01305 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.21484 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.20726 -0.30946 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.30946 0.00000 0.42844
|
|
70 21G+2 0.00000 0.00000 -0.13841 0.00000 0.75973
|
|
71 21G-2 0.02445 -0.13841 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.96894 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.14665 0.00000 0.38502
|
|
75 21G-4 -0.17361 -0.14665 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.03293 0.02696 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.02696 0.00000 -0.00957
|
|
79 22G+2 0.00000 0.00000 -0.00898 0.00000 0.03823
|
|
80 22G-2 -0.01903 -0.00898 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.02789 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.03545 0.00000 -0.03373
|
|
84 22G-4 -0.03305 0.03545 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.03647 -0.02452 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.02452 0.00000 0.04122
|
|
88 23H+2 0.00000 0.00000 0.03883 0.00000 -0.09558
|
|
89 23H-2 -0.01753 0.03883 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.12614 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00061 0.00000 -0.02506
|
|
93 23H-4 0.06838 -0.00061 0.00000 0.00000 0.00000
|
|
94 23H+5 -0.00481 0.03755 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.03755 0.00000 -0.02609
|
|
96 2 H 1S 0.00000 0.00000 0.00339 0.00000 0.03485
|
|
97 2S 0.00000 0.00000 -0.01320 0.00000 -0.33618
|
|
98 3S 0.00000 0.00000 0.21204 0.00000 2.45560
|
|
99 4S 0.00000 0.00000 -0.10652 0.00000 4.60777
|
|
100 5S 0.00000 0.00000 0.03604 0.00000 0.13155
|
|
101 6PX 0.00245 0.00604 0.00000 -0.02167 0.00000
|
|
102 6PY 0.00000 0.00000 -0.00565 0.00000 0.00911
|
|
103 6PZ 0.00000 0.00000 -0.01214 0.00000 0.02077
|
|
104 7PX -0.00916 -0.02047 0.00000 0.06068 0.00000
|
|
105 7PY 0.00000 0.00000 0.01577 0.00000 0.03036
|
|
106 7PZ 0.00000 0.00000 0.04023 0.00000 -0.08780
|
|
107 8PX 0.00661 0.12481 0.00000 -0.27487 0.00000
|
|
108 8PY 0.00000 0.00000 -0.07588 0.00000 -0.42485
|
|
109 8PZ 0.00000 0.00000 -0.20462 0.00000 0.60598
|
|
110 9PX 0.07011 -0.87956 0.00000 1.29065 0.00000
|
|
111 9PY 0.00000 0.00000 0.57535 0.00000 -2.97685
|
|
112 9PZ 0.00000 0.00000 0.73623 0.00000 0.01530
|
|
113 10D 0 0.00000 0.00000 0.02921 0.00000 0.01044
|
|
114 10D+1 -0.02570 0.00218 0.00000 0.00146 0.00000
|
|
115 10D-1 0.00000 0.00000 0.02708 0.00000 0.01673
|
|
116 10D+2 0.00000 0.00000 -0.03679 0.00000 -0.00259
|
|
117 10D-2 -0.01972 -0.00274 0.00000 0.00620 0.00000
|
|
118 11D 0 0.00000 0.00000 -0.14088 0.00000 -0.02494
|
|
119 11D+1 0.11611 -0.00557 0.00000 -0.02039 0.00000
|
|
120 11D-1 0.00000 0.00000 -0.11598 0.00000 -0.09693
|
|
121 11D+2 0.00000 0.00000 0.15714 0.00000 0.01734
|
|
122 11D-2 0.09215 0.00452 0.00000 -0.00920 0.00000
|
|
123 12D 0 0.00000 0.00000 0.76761 0.00000 -0.65583
|
|
124 12D+1 -0.49596 -0.06228 0.00000 0.47928 0.00000
|
|
125 12D-1 0.00000 0.00000 0.30674 0.00000 0.06871
|
|
126 12D+2 0.00000 0.00000 -0.36732 0.00000 -0.96853
|
|
127 12D-2 -0.28361 0.10966 0.00000 -0.57497 0.00000
|
|
128 13F 0 0.00000 0.00000 -0.00050 0.00000 0.00768
|
|
129 13F+1 0.00226 -0.00101 0.00000 -0.00245 0.00000
|
|
130 13F-1 0.00000 0.00000 0.01037 0.00000 -0.02546
|
|
131 13F+2 0.00000 0.00000 0.00197 0.00000 -0.00155
|
|
132 13F-2 -0.00442 -0.00730 0.00000 0.01736 0.00000
|
|
133 13F+3 0.00142 -0.00158 0.00000 0.01780 0.00000
|
|
134 13F-3 0.00000 0.00000 0.01024 0.00000 -0.00925
|
|
135 14F 0 0.00000 0.00000 0.01343 0.00000 -0.09461
|
|
136 14F+1 -0.01961 0.00138 0.00000 0.02175 0.00000
|
|
137 14F-1 0.00000 0.00000 -0.09061 0.00000 0.20747
|
|
138 14F+2 0.00000 0.00000 -0.01045 0.00000 -0.03255
|
|
139 14F-2 0.04080 0.04841 0.00000 -0.15588 0.00000
|
|
140 14F+3 -0.00014 0.02017 0.00000 -0.15222 0.00000
|
|
141 14F-3 0.00000 0.00000 -0.07147 0.00000 0.12012
|
|
142 15G 0 0.00000 0.00000 -0.00109 0.00000 0.00231
|
|
143 15G+1 0.00048 -0.00058 0.00000 -0.00211 0.00000
|
|
144 15G-1 0.00000 0.00000 -0.00328 0.00000 0.00654
|
|
145 15G+2 0.00000 0.00000 -0.00251 0.00000 0.00593
|
|
146 15G-2 0.00167 0.00049 0.00000 -0.00254 0.00000
|
|
147 15G+3 0.00249 0.00112 0.00000 -0.00690 0.00000
|
|
148 15G-3 0.00000 0.00000 -0.00035 0.00000 0.00143
|
|
149 15G+4 0.00000 0.00000 -0.00089 0.00000 0.00432
|
|
150 15G-4 -0.00030 -0.00068 0.00000 0.00488 0.00000
|
|
151 3 H 1S -0.03873 0.00294 -0.00170 0.00000 -0.01742
|
|
152 2S 0.22936 -0.01143 0.00660 0.00000 0.16809
|
|
153 3S -1.90617 0.18363 -0.10602 0.00000 -1.22780
|
|
154 4S -13.39816 -0.09225 0.05326 0.00000 -2.30388
|
|
155 5S 0.48404 0.03121 -0.01802 0.00000 -0.06577
|
|
156 6PX -0.00334 -0.00273 0.00506 0.01084 0.00111
|
|
157 6PY 0.00335 0.00506 0.00312 0.01877 0.01103
|
|
158 6PZ 0.00050 -0.01052 0.00607 0.00000 -0.01038
|
|
159 7PX 0.00007 0.00671 -0.01569 -0.03034 -0.02762
|
|
160 7PY -0.00533 -0.01569 -0.01141 -0.05255 -0.01747
|
|
161 7PZ 0.02045 0.03484 -0.02011 0.00000 0.04390
|
|
162 8PX 0.13803 -0.02571 0.08690 0.13743 0.24632
|
|
163 8PY -0.07587 0.08690 0.07463 0.23804 0.00178
|
|
164 8PZ -0.17442 -0.17721 0.10231 0.00000 -0.30299
|
|
165 9PX 3.92965 0.21162 -0.62999 -0.64532 0.83868
|
|
166 9PY -2.22831 -0.62999 -0.51583 -1.11774 -1.52421
|
|
167 9PZ -3.56784 0.63760 -0.36812 0.00000 -0.00765
|
|
168 10D 0 -0.00138 0.02529 -0.01460 0.00000 -0.00522
|
|
169 10D+1 -0.00949 0.02086 -0.01079 -0.00073 -0.01275
|
|
170 10D-1 -0.00936 -0.01079 0.00840 -0.00126 -0.00536
|
|
171 10D+2 -0.00396 0.01474 -0.01125 -0.00537 -0.00860
|
|
172 10D-2 -0.01286 -0.02828 0.01474 -0.00310 -0.00346
|
|
173 11D 0 0.01376 -0.12201 0.07044 0.00000 0.01247
|
|
174 11D+1 0.03914 -0.08838 0.04781 0.01019 0.07020
|
|
175 11D-1 0.04444 0.04781 -0.03318 0.01765 0.02465
|
|
176 11D+2 0.01757 -0.06609 0.04268 0.00797 0.03367
|
|
177 11D-2 0.06172 0.11899 -0.06609 0.00460 0.00943
|
|
178 12D 0 -0.18720 0.66477 -0.38381 0.00000 0.32791
|
|
179 12D+1 0.32549 0.21448 -0.15979 -0.23964 -0.22685
|
|
180 12D-1 -0.47426 -0.15979 0.02997 -0.41507 -0.32420
|
|
181 12D+2 -0.17551 0.20653 -0.00959 0.49794 -0.08855
|
|
182 12D-2 0.02038 -0.24807 0.20653 0.28749 0.50805
|
|
183 13F 0 -0.00095 -0.00044 0.00025 0.00000 -0.00384
|
|
184 13F+1 -0.00504 0.00753 -0.00493 0.00123 0.01056
|
|
185 13F-1 0.00422 -0.00493 0.00184 0.00212 -0.00717
|
|
186 13F+2 -0.00057 -0.00401 -0.00499 -0.01503 -0.00807
|
|
187 13F-2 -0.00343 -0.00035 -0.00401 -0.00868 -0.00376
|
|
188 13F+3 -0.00071 0.00079 0.00137 0.01780 0.00709
|
|
189 13F-3 0.00058 0.00886 -0.00512 0.00000 0.00463
|
|
190 14F 0 0.02337 0.01163 -0.00671 0.00000 0.04731
|
|
191 14F+1 0.05516 -0.06761 0.03983 -0.01088 -0.08878
|
|
192 14F-1 -0.04317 0.03983 -0.02161 -0.01884 0.05369
|
|
193 14F+2 -0.01163 0.02549 0.03370 0.13500 0.05523
|
|
194 14F-2 0.06094 0.00427 0.02549 0.07794 0.05068
|
|
195 14F+3 0.00007 -0.01009 -0.01747 -0.15222 -0.06277
|
|
196 14F-3 -0.02081 -0.06190 0.03574 0.00000 -0.06006
|
|
197 15G 0 0.00200 -0.00095 0.00055 0.00000 -0.00116
|
|
198 15G+1 0.00032 -0.00261 0.00117 0.00106 -0.00261
|
|
199 15G-1 0.00009 0.00117 -0.00126 0.00183 0.00202
|
|
200 15G+2 -0.00081 0.00130 -0.00026 0.00220 0.00194
|
|
201 15G-2 0.00306 -0.00176 0.00130 0.00127 -0.00230
|
|
202 15G+3 -0.00125 -0.00056 -0.00097 -0.00690 -0.00250
|
|
203 15G-3 -0.00199 -0.00031 0.00018 0.00000 -0.00072
|
|
204 15G+4 0.00046 0.00068 0.00029 0.00422 0.00186
|
|
205 15G-4 0.00049 0.00050 -0.00068 -0.00244 0.00142
|
|
206 4 H 1S 0.03873 -0.00294 -0.00170 0.00000 -0.01742
|
|
207 2S -0.22936 0.01143 0.00660 0.00000 0.16809
|
|
208 3S 1.90617 -0.18363 -0.10602 0.00000 -1.22780
|
|
209 4S 13.39816 0.09225 0.05326 0.00000 -2.30388
|
|
210 5S -0.48404 -0.03121 -0.01802 0.00000 -0.06577
|
|
211 6PX -0.00334 -0.00273 -0.00506 0.01084 -0.00111
|
|
212 6PY -0.00335 -0.00506 0.00312 -0.01877 0.01103
|
|
213 6PZ -0.00050 0.01052 0.00607 0.00000 -0.01038
|
|
214 7PX 0.00007 0.00671 0.01569 -0.03034 0.02762
|
|
215 7PY 0.00533 0.01569 -0.01141 0.05255 -0.01747
|
|
216 7PZ -0.02045 -0.03484 -0.02011 0.00000 0.04390
|
|
217 8PX 0.13803 -0.02571 -0.08690 0.13743 -0.24632
|
|
218 8PY 0.07587 -0.08690 0.07463 -0.23804 0.00178
|
|
219 8PZ 0.17442 0.17721 0.10231 0.00000 -0.30299
|
|
220 9PX 3.92965 0.21162 0.62999 -0.64532 -0.83868
|
|
221 9PY 2.22831 0.62999 -0.51583 1.11774 -1.52421
|
|
222 9PZ 3.56784 -0.63760 -0.36812 0.00000 -0.00765
|
|
223 10D 0 0.00138 -0.02529 -0.01460 0.00000 -0.00522
|
|
224 10D+1 -0.00949 0.02086 0.01079 -0.00073 0.01275
|
|
225 10D-1 0.00936 0.01079 0.00840 0.00126 -0.00536
|
|
226 10D+2 0.00396 -0.01474 -0.01125 0.00537 -0.00860
|
|
227 10D-2 -0.01286 -0.02828 -0.01474 -0.00310 0.00346
|
|
228 11D 0 -0.01376 0.12201 0.07044 0.00000 0.01247
|
|
229 11D+1 0.03914 -0.08838 -0.04781 0.01019 -0.07020
|
|
230 11D-1 -0.04444 -0.04781 -0.03318 -0.01765 0.02465
|
|
231 11D+2 -0.01757 0.06609 0.04268 -0.00797 0.03367
|
|
232 11D-2 0.06172 0.11899 0.06609 0.00460 -0.00943
|
|
233 12D 0 0.18720 -0.66477 -0.38381 0.00000 0.32791
|
|
234 12D+1 0.32549 0.21448 0.15979 -0.23964 0.22685
|
|
235 12D-1 0.47426 0.15979 0.02997 0.41507 -0.32420
|
|
236 12D+2 0.17551 -0.20653 -0.00959 -0.49794 -0.08855
|
|
237 12D-2 0.02038 -0.24807 -0.20653 0.28749 -0.50805
|
|
238 13F 0 0.00095 0.00044 0.00025 0.00000 -0.00384
|
|
239 13F+1 -0.00504 0.00753 0.00493 0.00123 -0.01056
|
|
240 13F-1 -0.00422 0.00493 0.00184 -0.00212 -0.00717
|
|
241 13F+2 0.00057 0.00401 -0.00499 0.01503 -0.00807
|
|
242 13F-2 -0.00343 -0.00035 0.00401 -0.00868 0.00376
|
|
243 13F+3 -0.00071 0.00079 -0.00137 0.01780 -0.00709
|
|
244 13F-3 -0.00058 -0.00886 -0.00512 0.00000 0.00463
|
|
245 14F 0 -0.02337 -0.01163 -0.00671 0.00000 0.04731
|
|
246 14F+1 0.05516 -0.06761 -0.03983 -0.01088 0.08878
|
|
247 14F-1 0.04317 -0.03983 -0.02161 0.01884 0.05369
|
|
248 14F+2 0.01163 -0.02549 0.03370 -0.13500 0.05523
|
|
249 14F-2 0.06094 0.00427 -0.02549 0.07794 -0.05068
|
|
250 14F+3 0.00007 -0.01009 0.01747 -0.15222 0.06277
|
|
251 14F-3 0.02081 0.06190 0.03574 0.00000 -0.06006
|
|
252 15G 0 -0.00200 0.00095 0.00055 0.00000 -0.00116
|
|
253 15G+1 0.00032 -0.00261 -0.00117 0.00106 0.00261
|
|
254 15G-1 -0.00009 -0.00117 -0.00126 -0.00183 0.00202
|
|
255 15G+2 0.00081 -0.00130 -0.00026 -0.00220 0.00194
|
|
256 15G-2 0.00306 -0.00176 -0.00130 0.00127 0.00230
|
|
257 15G+3 -0.00125 -0.00056 0.00097 -0.00690 0.00250
|
|
258 15G-3 0.00199 0.00031 0.00018 0.00000 -0.00072
|
|
259 15G+4 -0.00046 -0.00068 0.00029 -0.00422 0.00186
|
|
260 15G-4 0.00049 0.00050 0.00068 -0.00244 -0.00142
|
|
56 57 58 59 60
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.72656 1.78723 1.81966 1.86617 1.86617
|
|
1 1 P 1S 0.00000 -0.04024 -0.00499 0.00000 0.00000
|
|
2 2S 0.00000 0.11646 0.02867 0.00000 0.00000
|
|
3 3S 0.00000 -0.06301 0.03715 0.00000 0.00000
|
|
4 4S 0.00000 1.47758 0.51129 0.00000 0.00000
|
|
5 5S 0.00000 -13.46296 -3.63911 0.00000 0.00000
|
|
6 6S 0.00000 36.19210 8.86595 0.00000 0.00000
|
|
7 7S 0.00000 8.62433 4.29692 0.00000 0.00000
|
|
8 8PX 0.01572 0.00000 0.00000 -0.03407 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.03407
|
|
10 8PZ 0.00000 0.06273 -0.00264 0.00000 0.00000
|
|
11 9PX 0.01111 0.00000 0.00000 -0.02884 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.02884
|
|
13 9PZ 0.00000 0.07220 0.04304 0.00000 0.00000
|
|
14 10PX 0.15906 0.00000 0.00000 -0.31570 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.31570
|
|
16 10PZ 0.00000 0.57636 0.14123 0.00000 0.00000
|
|
17 11PX -0.60487 0.00000 0.00000 1.69790 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 1.69790
|
|
19 11PZ 0.00000 -1.57423 0.11472 0.00000 0.00000
|
|
20 12PX -3.92753 0.00000 0.00000 -1.15718 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -1.15718
|
|
22 12PZ 0.00000 -14.65070 -5.37646 0.00000 0.00000
|
|
23 13PX 0.01414 0.00000 0.00000 -0.30440 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.30440
|
|
25 13PZ 0.00000 -1.08594 -1.00346 0.00000 0.00000
|
|
26 14D 0 0.00000 -1.25603 1.14283 0.00000 0.00000
|
|
27 14D+1 1.89515 0.00000 0.00000 1.11758 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 1.11758
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.14697
|
|
30 14D-2 1.73693 0.00000 0.00000 0.14697 0.00000
|
|
31 15D 0 0.00000 -0.94336 -0.21829 0.00000 0.00000
|
|
32 15D+1 1.68788 0.00000 0.00000 -0.55723 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.55723
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 -1.86453
|
|
35 15D-2 1.02948 0.00000 0.00000 -1.86453 0.00000
|
|
36 16D 0 0.00000 0.15242 -0.01927 0.00000 0.00000
|
|
37 16D+1 -0.15377 0.00000 0.00000 -0.04917 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.04917
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.32088
|
|
40 16D-2 -0.06227 0.00000 0.00000 0.32088 0.00000
|
|
41 17D 0 0.00000 -0.03551 -0.01932 0.00000 0.00000
|
|
42 17D+1 0.05267 0.00000 0.00000 0.00792 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00792
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.01925
|
|
45 17D-2 0.03289 0.00000 0.00000 -0.01925 0.00000
|
|
46 18F 0 0.00000 1.90490 -0.42273 0.00000 0.00000
|
|
47 18F+1 -0.45202 0.00000 0.00000 -0.00541 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00541
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.80718
|
|
50 18F-2 -0.88455 0.00000 0.00000 -0.80718 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -1.99753 -1.04058 0.00000 0.00000
|
|
53 19F 0 0.00000 0.97040 0.44363 0.00000 0.00000
|
|
54 19F+1 -1.39486 0.00000 0.00000 -0.52404 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.52404
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 1.96617
|
|
57 19F-2 -1.13675 0.00000 0.00000 1.96617 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -1.27192 0.32016 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.03384 -0.06502 0.00000 0.00000
|
|
61 20F+1 0.15866 0.00000 0.00000 0.09542 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.09542
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 -0.18015
|
|
64 20F-2 0.08152 0.00000 0.00000 -0.18015 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.06825 -0.04244 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.06397 -0.48366 0.00000 0.00000
|
|
68 21G+1 0.42844 0.00000 0.00000 0.14250 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.14250
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.35432
|
|
71 21G-2 0.75973 0.00000 0.00000 -0.35432 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.68211 0.08825 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 -0.20057
|
|
75 21G-4 -0.38502 0.00000 0.00000 0.20057 0.00000
|
|
76 22G 0 0.00000 -0.09012 0.05747 0.00000 0.00000
|
|
77 22G+1 -0.00957 0.00000 0.00000 0.03022 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.03022
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 -0.01853
|
|
80 22G-2 0.03823 0.00000 0.00000 -0.01853 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.13928 0.03978 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.01111
|
|
84 22G-4 0.03373 0.00000 0.00000 -0.01111 0.00000
|
|
85 23H 0 0.00000 -0.05559 0.01835 0.00000 0.00000
|
|
86 23H+1 0.04122 0.00000 0.00000 -0.02539 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.02539
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 -0.02718
|
|
89 23H-2 -0.09558 0.00000 0.00000 -0.02718 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.10256 -0.05153 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.05226
|
|
93 23H-4 0.02506 0.00000 0.00000 -0.05226 0.00000
|
|
94 23H+5 0.02609 0.00000 0.00000 -0.07650 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.07650
|
|
96 2 H 1S 0.00000 -0.04030 -0.00133 0.00000 -0.00813
|
|
97 2S 0.00000 0.34481 0.02101 0.00000 0.23789
|
|
98 3S 0.00000 -3.28339 -0.52662 0.00000 -1.00159
|
|
99 4S 0.00000 -12.28818 -3.99463 0.00000 0.31734
|
|
100 5S 0.00000 -0.24016 -0.26612 0.00000 -0.24409
|
|
101 6PX 0.01167 0.00000 0.00000 -0.02541 0.00000
|
|
102 6PY 0.00000 0.01692 0.00000 0.00000 0.00882
|
|
103 6PZ 0.00000 -0.01102 -0.01179 0.00000 0.00514
|
|
104 7PX -0.03342 0.00000 0.00000 0.07813 0.00000
|
|
105 7PY 0.00000 -0.12261 -0.00835 0.00000 -0.07699
|
|
106 7PZ 0.00000 0.09389 0.05237 0.00000 0.01357
|
|
107 8PX 0.14399 0.00000 0.00000 -0.50222 0.00000
|
|
108 8PY 0.00000 1.02502 0.18737 0.00000 0.67032
|
|
109 8PZ 0.00000 -0.69183 -0.35425 0.00000 -0.17413
|
|
110 9PX -1.04000 0.00000 0.00000 1.34443 0.00000
|
|
111 9PY 0.00000 4.47524 1.65740 0.00000 0.66929
|
|
112 9PZ 0.00000 -3.54911 -0.12126 0.00000 -0.78399
|
|
113 10D 0 0.00000 0.00093 -0.03038 0.00000 0.00818
|
|
114 10D+1 -0.01272 0.00000 0.00000 -0.00340 0.00000
|
|
115 10D-1 0.00000 -0.00399 -0.01510 0.00000 0.00412
|
|
116 10D+2 0.00000 -0.01016 0.01735 0.00000 -0.02189
|
|
117 10D-2 -0.01060 0.00000 0.00000 -0.01059 0.00000
|
|
118 11D 0 0.00000 0.00573 0.13674 0.00000 -0.02567
|
|
119 11D+1 0.06518 0.00000 0.00000 0.00220 0.00000
|
|
120 11D-1 0.00000 0.02140 0.07745 0.00000 -0.02143
|
|
121 11D+2 0.00000 0.05741 -0.07710 0.00000 0.10953
|
|
122 11D-2 0.03912 0.00000 0.00000 0.08358 0.00000
|
|
123 12D 0 0.00000 -0.18448 -0.41839 0.00000 0.02209
|
|
124 12D+1 -0.45517 0.00000 0.00000 0.34624 0.00000
|
|
125 12D-1 0.00000 0.92092 -0.18423 0.00000 0.85628
|
|
126 12D+2 0.00000 0.35968 0.47680 0.00000 0.02442
|
|
127 12D-2 0.20477 0.00000 0.00000 -1.00724 0.00000
|
|
128 13F 0 0.00000 0.00239 -0.00190 0.00000 -0.00151
|
|
129 13F+1 -0.00107 0.00000 0.00000 -0.00210 0.00000
|
|
130 13F-1 0.00000 -0.00761 0.00410 0.00000 -0.01000
|
|
131 13F+2 0.00000 -0.00268 0.00281 0.00000 -0.00381
|
|
132 13F-2 -0.01024 0.00000 0.00000 0.01680 0.00000
|
|
133 13F+3 -0.00818 0.00000 0.00000 0.02225 0.00000
|
|
134 13F-3 0.00000 -0.00205 0.00370 0.00000 0.00258
|
|
135 14F 0 0.00000 0.01823 0.02272 0.00000 0.03904
|
|
136 14F+1 0.00243 0.00000 0.00000 0.01497 0.00000
|
|
137 14F-1 0.00000 0.08783 -0.02996 0.00000 0.09563
|
|
138 14F+2 0.00000 0.08373 -0.00353 0.00000 0.07720
|
|
139 14F-2 0.08448 0.00000 0.00000 -0.15152 0.00000
|
|
140 14F+3 0.07248 0.00000 0.00000 -0.19285 0.00000
|
|
141 14F-3 0.00000 -0.02607 -0.02752 0.00000 -0.03706
|
|
142 15G 0 0.00000 0.00281 0.00056 0.00000 0.00437
|
|
143 15G+1 0.00051 0.00000 0.00000 -0.00135 0.00000
|
|
144 15G-1 0.00000 -0.00041 -0.00143 0.00000 0.00113
|
|
145 15G+2 0.00000 0.00260 -0.00001 0.00000 0.00447
|
|
146 15G-2 0.00061 0.00000 0.00000 -0.00164 0.00000
|
|
147 15G+3 0.00289 0.00000 0.00000 -0.00797 0.00000
|
|
148 15G-3 0.00000 -0.00300 -0.00029 0.00000 -0.00116
|
|
149 15G+4 0.00000 -0.00198 0.00080 0.00000 0.00022
|
|
150 15G-4 -0.00104 0.00000 0.00000 0.00868 0.00000
|
|
151 3 H 1S 0.03018 -0.04030 -0.00133 -0.00704 0.00406
|
|
152 2S -0.29114 0.34481 0.02101 0.20602 -0.11895
|
|
153 3S 2.12661 -3.28339 -0.52662 -0.86740 0.50079
|
|
154 4S 3.99045 -12.28818 -3.99463 0.27482 -0.15867
|
|
155 5S 0.11392 -0.24016 -0.26612 -0.21139 0.12205
|
|
156 6PX 0.00975 0.01465 0.00000 0.00026 -0.01482
|
|
157 6PY 0.00111 -0.00846 0.00000 -0.01482 -0.01686
|
|
158 6PZ 0.01799 -0.01102 -0.01179 0.00445 -0.00257
|
|
159 7PX 0.01442 -0.10619 -0.00723 -0.03821 0.06717
|
|
160 7PY -0.02762 0.06131 0.00418 0.06717 0.03935
|
|
161 7PZ -0.07604 0.09389 0.05237 0.01175 -0.00679
|
|
162 8PX -0.28264 0.88769 0.16227 0.37719 -0.50772
|
|
163 8PY 0.24632 -0.51251 -0.09369 -0.50772 -0.20908
|
|
164 8PZ 0.52479 -0.69183 -0.35425 -0.15080 0.08706
|
|
165 9PX -2.49264 3.87567 1.43535 0.83808 0.29234
|
|
166 9PY 0.83868 -2.23762 -0.82870 0.29234 1.17564
|
|
167 9PZ 0.01325 -3.54911 -0.12126 -0.67895 0.39199
|
|
168 10D 0 0.00904 0.00093 -0.03038 0.00708 -0.00409
|
|
169 10D+1 0.00937 -0.00345 -0.01307 0.00224 -0.00326
|
|
170 10D-1 -0.01275 0.00199 0.00755 -0.00326 -0.00152
|
|
171 10D+2 -0.00346 0.00508 -0.00867 0.00489 -0.01342
|
|
172 10D-2 -0.00460 -0.00880 0.01502 -0.01907 0.00489
|
|
173 11D 0 -0.02160 0.00573 0.13674 -0.02223 0.01284
|
|
174 11D+1 -0.05641 0.01853 0.06707 -0.01552 0.01023
|
|
175 11D-1 0.07020 -0.01070 -0.03872 0.01023 -0.00371
|
|
176 11D+2 0.00943 -0.02871 0.03855 -0.01124 0.09007
|
|
177 11D-2 0.02279 0.04972 -0.06677 0.10304 -0.01124
|
|
178 12D 0 -0.56796 -0.18448 -0.41839 0.01913 -0.01105
|
|
179 12D+1 -0.06226 0.79754 -0.15954 0.72877 -0.22085
|
|
180 12D-1 -0.22685 -0.46046 0.09211 -0.22085 0.47375
|
|
181 12D+2 0.50805 -0.17984 -0.23840 -0.44672 -0.74933
|
|
182 12D-2 -0.67520 0.31149 0.41292 -0.23350 -0.44672
|
|
183 13F 0 0.00665 0.00239 -0.00190 -0.00131 0.00075
|
|
184 13F+1 -0.01936 -0.00659 0.00355 -0.00802 0.00342
|
|
185 13F-1 0.01056 0.00381 -0.00205 0.00342 -0.00408
|
|
186 13F+2 -0.00376 0.00134 -0.00141 0.00893 0.01165
|
|
187 13F-2 -0.00372 -0.00232 0.00243 0.00134 0.00893
|
|
188 13F+3 0.00409 0.00000 0.00000 -0.01112 -0.01926
|
|
189 13F-3 -0.00801 -0.00205 0.00370 0.00223 -0.00129
|
|
190 14F 0 -0.08194 0.01823 0.02272 0.03381 -0.01952
|
|
191 14F+1 0.15621 0.07606 -0.02595 0.07546 -0.03493
|
|
192 14F-1 -0.08878 -0.04392 0.01498 -0.03493 0.03514
|
|
193 14F+2 0.05068 -0.04187 0.00177 -0.09904 -0.09434
|
|
194 14F-2 -0.00329 0.07251 -0.00306 0.02002 -0.09904
|
|
195 14F+3 -0.03624 0.00000 0.00000 0.09642 0.16701
|
|
196 14F-3 0.10403 -0.02607 -0.02752 -0.03209 0.01853
|
|
197 15G 0 0.00200 0.00281 0.00056 0.00379 -0.00219
|
|
198 15G+1 0.00503 -0.00036 -0.00124 0.00051 -0.00108
|
|
199 15G-1 -0.00261 0.00021 0.00071 -0.00108 -0.00073
|
|
200 15G+2 -0.00230 -0.00130 0.00001 -0.00265 -0.00011
|
|
201 15G-2 0.00460 0.00225 -0.00001 0.00294 -0.00265
|
|
202 15G+3 -0.00144 0.00000 0.00000 0.00399 0.00690
|
|
203 15G-3 0.00124 -0.00300 -0.00029 -0.00100 0.00058
|
|
204 15G+4 -0.00142 0.00099 -0.00040 -0.00386 -0.00646
|
|
205 15G-4 -0.00350 0.00171 -0.00069 0.00200 0.00386
|
|
206 4 H 1S -0.03018 -0.04030 -0.00133 0.00704 0.00406
|
|
207 2S 0.29114 0.34481 0.02101 -0.20602 -0.11895
|
|
208 3S -2.12661 -3.28339 -0.52662 0.86740 0.50079
|
|
209 4S -3.99045 -12.28818 -3.99463 -0.27482 -0.15867
|
|
210 5S -0.11392 -0.24016 -0.26612 0.21139 0.12205
|
|
211 6PX 0.00975 -0.01465 0.00000 0.00026 0.01482
|
|
212 6PY -0.00111 -0.00846 0.00000 0.01482 -0.01686
|
|
213 6PZ -0.01799 -0.01102 -0.01179 -0.00445 -0.00257
|
|
214 7PX 0.01442 0.10619 0.00723 -0.03821 -0.06717
|
|
215 7PY 0.02762 0.06131 0.00418 -0.06717 0.03935
|
|
216 7PZ 0.07604 0.09389 0.05237 -0.01175 -0.00679
|
|
217 8PX -0.28264 -0.88769 -0.16227 0.37719 0.50772
|
|
218 8PY -0.24632 -0.51251 -0.09369 0.50772 -0.20908
|
|
219 8PZ -0.52479 -0.69183 -0.35425 0.15080 0.08706
|
|
220 9PX -2.49264 -3.87567 -1.43535 0.83808 -0.29234
|
|
221 9PY -0.83868 -2.23762 -0.82870 -0.29234 1.17564
|
|
222 9PZ -0.01325 -3.54911 -0.12126 0.67895 0.39199
|
|
223 10D 0 -0.00904 0.00093 -0.03038 -0.00708 -0.00409
|
|
224 10D+1 0.00937 0.00345 0.01307 0.00224 0.00326
|
|
225 10D-1 0.01275 0.00199 0.00755 0.00326 -0.00152
|
|
226 10D+2 0.00346 0.00508 -0.00867 -0.00489 -0.01342
|
|
227 10D-2 -0.00460 0.00880 -0.01502 -0.01907 -0.00489
|
|
228 11D 0 0.02160 0.00573 0.13674 0.02223 0.01284
|
|
229 11D+1 -0.05641 -0.01853 -0.06707 -0.01552 -0.01023
|
|
230 11D-1 -0.07020 -0.01070 -0.03872 -0.01023 -0.00371
|
|
231 11D+2 -0.00943 -0.02871 0.03855 0.01124 0.09007
|
|
232 11D-2 0.02279 -0.04972 0.06677 0.10304 0.01124
|
|
233 12D 0 0.56796 -0.18448 -0.41839 -0.01913 -0.01105
|
|
234 12D+1 -0.06226 -0.79754 0.15954 0.72877 0.22085
|
|
235 12D-1 0.22685 -0.46046 0.09211 0.22085 0.47375
|
|
236 12D+2 -0.50805 -0.17984 -0.23840 0.44672 -0.74933
|
|
237 12D-2 -0.67520 -0.31149 -0.41292 -0.23350 0.44672
|
|
238 13F 0 -0.00665 0.00239 -0.00190 0.00131 0.00075
|
|
239 13F+1 -0.01936 0.00659 -0.00355 -0.00802 -0.00342
|
|
240 13F-1 -0.01056 0.00381 -0.00205 -0.00342 -0.00408
|
|
241 13F+2 0.00376 0.00134 -0.00141 -0.00893 0.01165
|
|
242 13F-2 -0.00372 0.00232 -0.00243 0.00134 -0.00893
|
|
243 13F+3 0.00409 0.00000 0.00000 -0.01112 0.01926
|
|
244 13F-3 0.00801 -0.00205 0.00370 -0.00223 -0.00129
|
|
245 14F 0 0.08194 0.01823 0.02272 -0.03381 -0.01952
|
|
246 14F+1 0.15621 -0.07606 0.02595 0.07546 0.03493
|
|
247 14F-1 0.08878 -0.04392 0.01498 0.03493 0.03514
|
|
248 14F+2 -0.05068 -0.04187 0.00177 0.09904 -0.09434
|
|
249 14F-2 -0.00329 -0.07251 0.00306 0.02002 0.09904
|
|
250 14F+3 -0.03624 0.00000 0.00000 0.09642 -0.16701
|
|
251 14F-3 -0.10403 -0.02607 -0.02752 0.03209 0.01853
|
|
252 15G 0 -0.00200 0.00281 0.00056 -0.00379 -0.00219
|
|
253 15G+1 0.00503 0.00036 0.00124 0.00051 0.00108
|
|
254 15G-1 0.00261 0.00021 0.00071 0.00108 -0.00073
|
|
255 15G+2 0.00230 -0.00130 0.00001 0.00265 -0.00011
|
|
256 15G-2 0.00460 -0.00225 0.00001 0.00294 0.00265
|
|
257 15G+3 -0.00144 0.00000 0.00000 0.00399 -0.00690
|
|
258 15G-3 -0.00124 -0.00300 -0.00029 0.00100 0.00058
|
|
259 15G+4 0.00142 0.00099 -0.00040 0.00386 -0.00646
|
|
260 15G-4 -0.00350 -0.00171 0.00069 0.00200 -0.00386
|
|
61 62 63 64 65
|
|
(A2)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.91507 1.93746 1.93746 1.94467 2.03869
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.00972 0.00165
|
|
2 2S 0.00000 0.00000 0.00000 -0.04433 -0.00096
|
|
3 3S 0.00000 0.00000 0.00000 -0.24222 0.01779
|
|
4 4S 0.00000 0.00000 0.00000 -1.16294 0.08455
|
|
5 5S 0.00000 0.00000 0.00000 2.64762 -0.72716
|
|
6 6S 0.00000 0.00000 0.00000 1.27144 1.57374
|
|
7 7S 0.00000 0.00000 0.00000 -2.14300 0.63954
|
|
8 8PX 0.00000 0.00000 0.03290 0.00000 0.00000
|
|
9 8PY 0.00000 0.03290 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.01275 -0.00097
|
|
11 9PX 0.00000 0.00000 -0.05343 0.00000 0.00000
|
|
12 9PY 0.00000 -0.05343 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.00243 0.00279
|
|
14 10PX 0.00000 0.00000 -0.05843 0.00000 0.00000
|
|
15 10PY 0.00000 -0.05843 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.05724 -0.00518
|
|
17 11PX 0.00000 0.00000 -1.16440 0.00000 0.00000
|
|
18 11PY 0.00000 -1.16440 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -1.00462 0.14859
|
|
20 12PX 0.00000 0.00000 11.85999 0.00000 0.00000
|
|
21 12PY 0.00000 11.85999 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 1.57979 -0.59614
|
|
23 13PX 0.00000 0.00000 1.01487 0.00000 0.00000
|
|
24 13PY 0.00000 1.01487 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.73217 -0.14132
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.52464 -0.04128
|
|
27 14D+1 0.00000 0.00000 -6.28198 0.00000 0.00000
|
|
28 14D-1 0.00000 -6.28198 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -3.42426 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -3.42426 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.86948 -0.41044
|
|
32 15D+1 0.00000 0.00000 -1.07701 0.00000 0.00000
|
|
33 15D-1 0.00000 -1.07701 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.92285 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.92285 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.22308 0.02670
|
|
37 16D+1 0.00000 0.00000 0.03647 0.00000 0.00000
|
|
38 16D-1 0.00000 0.03647 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.03254 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.03254 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.00410 -0.02143
|
|
42 17D+1 0.00000 0.00000 -0.06945 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.06945 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.05505 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.05505 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -1.03641 0.78880
|
|
47 18F+1 0.00000 0.00000 2.11887 0.00000 0.00000
|
|
48 18F-1 0.00000 2.11887 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 1.80844 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 1.80844 0.00000 0.00000
|
|
51 18F+3 1.59111 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.52000 0.35231
|
|
53 19F 0 0.00000 0.00000 0.00000 1.02098 -1.08122
|
|
54 19F+1 0.00000 0.00000 -0.43607 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.43607 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.16994 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.16994 0.00000 0.00000
|
|
58 19F+3 0.05158 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -1.05248 -1.12863
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.05623 0.13797
|
|
61 20F+1 0.00000 0.00000 0.06198 0.00000 0.00000
|
|
62 20F-1 0.00000 0.06198 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.01232 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.01232 0.00000 0.00000
|
|
65 20F+3 -0.01523 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.04501 0.16000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.20603 -0.35538
|
|
68 21G+1 0.00000 0.00000 0.25973 0.00000 0.00000
|
|
69 21G-1 0.00000 0.25973 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.17112 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.17112 0.00000 0.00000
|
|
72 21G+3 -0.36700 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.10890 0.07402
|
|
74 21G+4 0.00000 0.23605 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.23605 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.00117 0.07273
|
|
77 22G+1 0.00000 0.00000 -0.01400 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.01400 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.01757 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.01757 0.00000 0.00000
|
|
81 22G+3 -0.01228 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.07990 0.01211
|
|
83 22G+4 0.00000 -0.01258 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.01258 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.07267 -0.01193
|
|
86 23H+1 0.00000 0.00000 -0.03947 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.03947 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.03100 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.03100 0.00000 0.00000
|
|
90 23H+3 0.03195 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.06161 -0.00992
|
|
92 23H+4 0.00000 -0.03195 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.03195 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.02937 0.00000 0.00000
|
|
95 23H-5 0.00000 0.02937 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.03764 0.00000 -0.01074 0.00252
|
|
97 2S 0.00000 0.20830 0.00000 0.13239 -0.02023
|
|
98 3S 0.00000 -2.89762 0.00000 -0.14837 -0.25014
|
|
99 4S 0.00000 -11.44476 0.00000 0.33719 -0.58157
|
|
100 5S 0.00000 0.26379 0.00000 0.10779 -0.02340
|
|
101 6PX 0.00403 0.00000 0.00437 0.00000 0.00000
|
|
102 6PY 0.00000 0.01123 0.00000 0.00649 0.00224
|
|
103 6PZ 0.00000 0.00974 0.00000 0.02065 -0.00044
|
|
104 7PX -0.02690 0.00000 -0.01850 0.00000 0.00000
|
|
105 7PY 0.00000 -0.07203 0.00000 -0.04034 -0.00919
|
|
106 7PZ 0.00000 -0.02327 0.00000 -0.06405 0.00314
|
|
107 8PX 0.11289 0.00000 0.12401 0.00000 0.00000
|
|
108 8PY 0.00000 0.56078 0.00000 0.16572 0.17311
|
|
109 8PZ 0.00000 -0.05080 0.00000 0.45227 -0.05322
|
|
110 9PX 0.98158 0.00000 -0.64522 0.00000 0.00000
|
|
111 9PY 0.00000 3.63565 0.00000 0.23705 0.03072
|
|
112 9PZ 0.00000 -1.57063 0.00000 -1.29494 -0.20233
|
|
113 10D 0 0.00000 0.02040 0.00000 -0.01560 -0.01462
|
|
114 10D+1 0.04883 0.00000 0.04922 0.00000 0.00000
|
|
115 10D-1 0.00000 -0.00325 0.00000 0.00240 -0.00047
|
|
116 10D+2 0.00000 0.00000 0.00000 0.01135 0.00030
|
|
117 10D-2 0.00824 0.00000 0.02000 0.00000 0.00000
|
|
118 11D 0 0.00000 -0.09564 0.00000 0.08876 0.07366
|
|
119 11D+1 -0.23158 0.00000 -0.22943 0.00000 0.00000
|
|
120 11D-1 0.00000 0.02933 0.00000 -0.03688 0.00399
|
|
121 11D+2 0.00000 0.00975 0.00000 -0.05577 0.00592
|
|
122 11D-2 -0.02942 0.00000 -0.09877 0.00000 0.00000
|
|
123 12D 0 0.00000 0.35619 0.00000 -0.63693 -0.27737
|
|
124 12D+1 1.07958 0.00000 0.88933 0.00000 0.00000
|
|
125 12D-1 0.00000 0.24044 0.00000 0.60961 0.08256
|
|
126 12D+2 0.00000 0.16751 0.00000 0.28666 -0.07266
|
|
127 12D-2 -0.10353 0.00000 0.44471 0.00000 0.00000
|
|
128 13F 0 0.00000 0.00545 0.00000 -0.00215 -0.00428
|
|
129 13F+1 0.00030 0.00000 0.00101 0.00000 0.00000
|
|
130 13F-1 0.00000 -0.00356 0.00000 -0.01646 -0.00131
|
|
131 13F+2 0.00000 0.00393 0.00000 -0.00672 0.00060
|
|
132 13F-2 0.00096 0.00000 -0.00112 0.00000 0.00000
|
|
133 13F+3 0.00482 0.00000 -0.00370 0.00000 0.00000
|
|
134 13F-3 0.00000 -0.00577 0.00000 0.00094 -0.00387
|
|
135 14F 0 0.00000 -0.02078 0.00000 0.01400 0.01932
|
|
136 14F+1 0.00137 0.00000 -0.00727 0.00000 0.00000
|
|
137 14F-1 0.00000 0.04354 0.00000 0.14441 0.01537
|
|
138 14F+2 0.00000 0.00308 0.00000 0.06587 -0.00141
|
|
139 14F-2 -0.02303 0.00000 0.00953 0.00000 0.00000
|
|
140 14F+3 -0.04183 0.00000 0.02175 0.00000 0.00000
|
|
141 14F-3 0.00000 0.02732 0.00000 -0.00337 0.02100
|
|
142 15G 0 0.00000 0.00122 0.00000 0.00448 -0.00127
|
|
143 15G+1 -0.00029 0.00000 -0.00018 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00104 0.00000 0.00328 0.00398
|
|
145 15G+2 0.00000 0.00199 0.00000 0.00678 0.00122
|
|
146 15G-2 -0.00116 0.00000 -0.00075 0.00000 0.00000
|
|
147 15G+3 -0.00157 0.00000 -0.00059 0.00000 0.00000
|
|
148 15G-3 0.00000 -0.00037 0.00000 -0.00195 -0.00095
|
|
149 15G+4 0.00000 0.00133 0.00000 0.00039 -0.00119
|
|
150 15G-4 0.00130 0.00000 -0.00005 0.00000 0.00000
|
|
151 3 H 1S 0.00000 0.01882 -0.03259 -0.01074 0.00252
|
|
152 2S 0.00000 -0.10415 0.18040 0.13239 -0.02023
|
|
153 3S 0.00000 1.44881 -2.50941 -0.14837 -0.25014
|
|
154 4S 0.00000 5.72238 -9.91145 0.33719 -0.58157
|
|
155 5S 0.00000 -0.13190 0.22845 0.10779 -0.02340
|
|
156 6PX -0.00202 -0.00297 0.00951 0.00562 0.00194
|
|
157 6PY -0.00349 0.00608 -0.00297 -0.00325 -0.00112
|
|
158 6PZ 0.00000 -0.00487 0.00843 0.02065 -0.00044
|
|
159 7PX 0.01345 0.02318 -0.05865 -0.03493 -0.00796
|
|
160 7PY 0.02330 -0.03189 0.02318 0.02017 0.00460
|
|
161 7PZ 0.00000 0.01163 -0.02015 -0.06405 0.00314
|
|
162 8PX -0.05645 -0.18912 0.45159 0.14351 0.14992
|
|
163 8PY -0.09777 0.23320 -0.18912 -0.08286 -0.08656
|
|
164 8PZ 0.00000 0.02540 -0.04399 0.45227 -0.05322
|
|
165 9PX -0.49079 -1.85367 2.56543 0.20529 0.02660
|
|
166 9PY -0.85008 0.42500 -1.85367 -0.11853 -0.01536
|
|
167 9PZ 0.00000 0.78531 -1.36020 -1.29494 -0.20233
|
|
168 10D 0 0.00000 -0.01020 0.01767 -0.01560 -0.01462
|
|
169 10D+1 -0.02441 0.02272 0.00986 0.00207 -0.00040
|
|
170 10D-1 -0.04229 0.03610 0.02272 -0.00120 0.00023
|
|
171 10D+2 -0.00714 0.01500 0.00866 -0.00567 -0.00015
|
|
172 10D-2 -0.00412 0.00866 0.00500 0.00983 0.00026
|
|
173 11D 0 0.00000 0.04782 -0.08282 0.08876 0.07366
|
|
174 11D+1 0.11579 -0.11205 -0.03536 -0.03194 0.00345
|
|
175 11D-1 0.20055 -0.16474 -0.11205 0.01844 -0.00199
|
|
176 11D+2 0.02548 -0.07164 -0.04699 0.02789 -0.00296
|
|
177 11D-2 0.01471 -0.04699 -0.01738 -0.04830 0.00512
|
|
178 12D 0 0.00000 -0.17810 0.30847 -0.63693 -0.27737
|
|
179 12D+1 -0.53979 0.28098 0.40266 0.52794 0.07150
|
|
180 12D-1 -0.93494 0.72711 0.28098 -0.30481 -0.04128
|
|
181 12D+2 0.08966 0.37541 0.12003 -0.14333 0.03633
|
|
182 12D-2 0.05177 0.12003 0.23681 0.24826 -0.06292
|
|
183 13F 0 0.00000 -0.00272 0.00472 -0.00215 -0.00428
|
|
184 13F+1 -0.00015 0.00198 -0.00242 -0.01425 -0.00113
|
|
185 13F-1 -0.00026 -0.00013 0.00198 0.00823 0.00066
|
|
186 13F+2 -0.00083 0.00014 -0.00219 0.00336 -0.00030
|
|
187 13F-2 -0.00048 -0.00219 0.00267 -0.00582 0.00052
|
|
188 13F+3 0.00482 0.00321 0.00185 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00288 -0.00499 0.00094 -0.00387
|
|
190 14F 0 0.00000 0.01039 -0.01800 0.01400 0.01932
|
|
191 14F+1 -0.00068 -0.02200 0.03084 0.12507 0.01331
|
|
192 14F-1 -0.00119 0.00543 -0.02200 -0.07221 -0.00769
|
|
193 14F+2 0.01994 0.00792 0.00280 -0.03293 0.00071
|
|
194 14F-2 0.01151 0.00280 0.00469 0.05704 -0.00122
|
|
195 14F+3 -0.04183 -0.01884 -0.01088 0.00000 0.00000
|
|
196 14F-3 0.00000 -0.01366 0.02366 -0.00337 0.02100
|
|
197 15G 0 0.00000 -0.00061 0.00106 0.00448 -0.00127
|
|
198 15G+1 0.00015 -0.00053 0.00074 0.00284 0.00345
|
|
199 15G-1 0.00025 0.00013 -0.00053 -0.00164 -0.00199
|
|
200 15G+2 0.00100 -0.00007 -0.00119 -0.00339 -0.00061
|
|
201 15G-2 0.00058 -0.00119 0.00130 0.00588 0.00106
|
|
202 15G+3 -0.00157 0.00051 0.00029 0.00000 0.00000
|
|
203 15G-3 0.00000 0.00019 -0.00032 -0.00195 -0.00095
|
|
204 15G+4 0.00113 0.00037 -0.00056 -0.00020 0.00059
|
|
205 15G-4 -0.00065 0.00056 -0.00101 -0.00034 0.00103
|
|
206 4 H 1S 0.00000 0.01882 0.03259 -0.01074 0.00252
|
|
207 2S 0.00000 -0.10415 -0.18040 0.13239 -0.02023
|
|
208 3S 0.00000 1.44881 2.50941 -0.14837 -0.25014
|
|
209 4S 0.00000 5.72238 9.91145 0.33719 -0.58157
|
|
210 5S 0.00000 -0.13190 -0.22845 0.10779 -0.02340
|
|
211 6PX -0.00202 0.00297 0.00951 -0.00562 -0.00194
|
|
212 6PY 0.00349 0.00608 0.00297 -0.00325 -0.00112
|
|
213 6PZ 0.00000 -0.00487 -0.00843 0.02065 -0.00044
|
|
214 7PX 0.01345 -0.02318 -0.05865 0.03493 0.00796
|
|
215 7PY -0.02330 -0.03189 -0.02318 0.02017 0.00460
|
|
216 7PZ 0.00000 0.01163 0.02015 -0.06405 0.00314
|
|
217 8PX -0.05645 0.18912 0.45159 -0.14351 -0.14992
|
|
218 8PY 0.09777 0.23320 0.18912 -0.08286 -0.08656
|
|
219 8PZ 0.00000 0.02540 0.04399 0.45227 -0.05322
|
|
220 9PX -0.49079 1.85367 2.56543 -0.20529 -0.02660
|
|
221 9PY 0.85008 0.42500 1.85367 -0.11853 -0.01536
|
|
222 9PZ 0.00000 0.78531 1.36020 -1.29494 -0.20233
|
|
223 10D 0 0.00000 -0.01020 -0.01767 -0.01560 -0.01462
|
|
224 10D+1 -0.02441 -0.02272 0.00986 -0.00207 0.00040
|
|
225 10D-1 0.04229 0.03610 -0.02272 -0.00120 0.00023
|
|
226 10D+2 0.00714 0.01500 -0.00866 -0.00567 -0.00015
|
|
227 10D-2 -0.00412 -0.00866 0.00500 -0.00983 -0.00026
|
|
228 11D 0 0.00000 0.04782 0.08282 0.08876 0.07366
|
|
229 11D+1 0.11579 0.11205 -0.03536 0.03194 -0.00345
|
|
230 11D-1 -0.20055 -0.16474 0.11205 0.01844 -0.00199
|
|
231 11D+2 -0.02548 -0.07164 0.04699 0.02789 -0.00296
|
|
232 11D-2 0.01471 0.04699 -0.01738 0.04830 -0.00512
|
|
233 12D 0 0.00000 -0.17810 -0.30847 -0.63693 -0.27737
|
|
234 12D+1 -0.53979 -0.28098 0.40266 -0.52794 -0.07150
|
|
235 12D-1 0.93494 0.72711 -0.28098 -0.30481 -0.04128
|
|
236 12D+2 -0.08966 0.37541 -0.12003 -0.14333 0.03633
|
|
237 12D-2 0.05177 -0.12003 0.23681 -0.24826 0.06292
|
|
238 13F 0 0.00000 -0.00272 -0.00472 -0.00215 -0.00428
|
|
239 13F+1 -0.00015 -0.00198 -0.00242 0.01425 0.00113
|
|
240 13F-1 0.00026 -0.00013 -0.00198 0.00823 0.00066
|
|
241 13F+2 0.00083 0.00014 0.00219 0.00336 -0.00030
|
|
242 13F-2 -0.00048 0.00219 0.00267 0.00582 -0.00052
|
|
243 13F+3 0.00482 -0.00321 0.00185 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00288 0.00499 0.00094 -0.00387
|
|
245 14F 0 0.00000 0.01039 0.01800 0.01400 0.01932
|
|
246 14F+1 -0.00068 0.02200 0.03084 -0.12507 -0.01331
|
|
247 14F-1 0.00119 0.00543 0.02200 -0.07221 -0.00769
|
|
248 14F+2 -0.01994 0.00792 -0.00280 -0.03293 0.00071
|
|
249 14F-2 0.01151 -0.00280 0.00469 -0.05704 0.00122
|
|
250 14F+3 -0.04183 0.01884 -0.01088 0.00000 0.00000
|
|
251 14F-3 0.00000 -0.01366 -0.02366 -0.00337 0.02100
|
|
252 15G 0 0.00000 -0.00061 -0.00106 0.00448 -0.00127
|
|
253 15G+1 0.00015 0.00053 0.00074 -0.00284 -0.00345
|
|
254 15G-1 -0.00025 0.00013 0.00053 -0.00164 -0.00199
|
|
255 15G+2 -0.00100 -0.00007 0.00119 -0.00339 -0.00061
|
|
256 15G-2 0.00058 0.00119 0.00130 -0.00588 -0.00106
|
|
257 15G+3 -0.00157 -0.00051 0.00029 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00019 0.00032 -0.00195 -0.00095
|
|
259 15G+4 -0.00113 0.00037 0.00056 -0.00020 0.00059
|
|
260 15G-4 -0.00065 -0.00056 -0.00101 0.00034 -0.00103
|
|
66 67 68 69 70
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 2.09961 2.10141 2.10141 2.15330 2.18737
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.01841 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01764 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.16295 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.45429 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.53837 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -1.49575 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -3.72974 0.00000
|
|
8 8PX 0.00000 0.00000 -0.03948 0.00000 -0.01219
|
|
9 8PY 0.00000 -0.03948 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.04215 0.00000
|
|
11 9PX 0.00000 0.00000 -0.05269 0.00000 0.01737
|
|
12 9PY 0.00000 -0.05269 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.06376 0.00000
|
|
14 10PX 0.00000 0.00000 -0.37288 0.00000 0.06330
|
|
15 10PY 0.00000 -0.37288 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.16826 0.00000
|
|
17 11PX 0.00000 0.00000 0.96289 0.00000 -0.36747
|
|
18 11PY 0.00000 0.96289 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.49385 0.00000
|
|
20 12PX 0.00000 0.00000 6.42051 0.00000 -2.59196
|
|
21 12PY 0.00000 6.42051 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 3.88317 0.00000
|
|
23 13PX 0.00000 0.00000 0.49537 0.00000 -0.31029
|
|
24 13PY 0.00000 0.49537 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 1.10722 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -2.56657 0.00000
|
|
27 14D+1 0.00000 0.00000 -1.51862 0.00000 2.09292
|
|
28 14D-1 0.00000 -1.51862 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -1.19837 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -1.19837 0.00000 -2.37676
|
|
31 15D 0 0.00000 0.00000 0.00000 -1.22138 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.62106 0.00000 0.80796
|
|
33 15D-1 0.00000 -0.62106 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.66011 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.66011 0.00000 -1.39757
|
|
36 16D 0 0.00000 0.00000 0.00000 0.25114 0.00000
|
|
37 16D+1 0.00000 0.00000 0.03278 0.00000 -0.00396
|
|
38 16D-1 0.00000 0.03278 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00921 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00921 0.00000 0.12855
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.04503 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00159 0.00000 0.02134
|
|
43 17D-1 0.00000 0.00159 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.01396 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.01396 0.00000 -0.08794
|
|
46 18F 0 0.00000 0.00000 0.00000 0.97115 0.00000
|
|
47 18F+1 0.00000 0.00000 -1.28167 0.00000 -1.35007
|
|
48 18F-1 0.00000 -1.28167 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.57702 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.57702 0.00000 1.63423
|
|
51 18F+3 1.90710 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -1.54450 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.36983 0.00000
|
|
54 19F+1 0.00000 0.00000 0.10026 0.00000 -0.07003
|
|
55 19F-1 0.00000 0.10026 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.57602 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.57602 0.00000 0.25900
|
|
58 19F+3 0.17302 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -0.15965 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.12139 0.00000
|
|
61 20F+1 0.00000 0.00000 0.02889 0.00000 0.01282
|
|
62 20F-1 0.00000 0.02889 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.00717 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.00717 0.00000 -0.08722
|
|
65 20F+3 -0.06508 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.11529 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.13272 0.00000
|
|
68 21G+1 0.00000 0.00000 0.86757 0.00000 0.13698
|
|
69 21G-1 0.00000 0.86757 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.89482 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.89482 0.00000 -0.41119
|
|
72 21G+3 -1.75207 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 1.24176 0.00000
|
|
74 21G+4 0.00000 0.84592 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.84592 0.00000 -0.43460
|
|
76 22G 0 0.00000 0.00000 0.00000 0.01764 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.02145 0.00000 0.02245
|
|
78 22G-1 0.00000 -0.02145 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 -0.07408 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.07408 0.00000 0.05207
|
|
81 22G+3 0.10398 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.13928 0.00000
|
|
83 22G+4 0.00000 -0.02412 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.02412 0.00000 0.09529
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.09373 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.03454 0.00000 -0.00860
|
|
87 23H-1 0.00000 -0.03454 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.12973 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.12973 0.00000 -0.02304
|
|
90 23H+3 0.17301 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.03071 0.00000
|
|
92 23H+4 0.00000 -0.13777 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.13777 0.00000 -0.00983
|
|
94 23H+5 0.00000 0.00000 -0.01350 0.00000 -0.07319
|
|
95 23H-5 0.00000 0.01350 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.01999 0.00000 0.01254 0.00000
|
|
97 2S 0.00000 0.31084 0.00000 -0.10875 0.00000
|
|
98 3S 0.00000 -1.42226 0.00000 -1.42503 0.00000
|
|
99 4S 0.00000 -4.23397 0.00000 2.66678 0.00000
|
|
100 5S 0.00000 -0.35905 0.00000 0.53354 0.00000
|
|
101 6PX 0.00569 0.00000 0.00575 0.00000 0.00160
|
|
102 6PY 0.00000 -0.01014 0.00000 0.01666 0.00000
|
|
103 6PZ 0.00000 0.00435 0.00000 0.00542 0.00000
|
|
104 7PX -0.05513 0.00000 -0.00818 0.00000 -0.01900
|
|
105 7PY 0.00000 0.02532 0.00000 -0.06056 0.00000
|
|
106 7PZ 0.00000 0.02919 0.00000 -0.01402 0.00000
|
|
107 8PX 0.37372 0.00000 -0.00475 0.00000 -0.10037
|
|
108 8PY 0.00000 -0.02747 0.00000 0.89203 0.00000
|
|
109 8PZ 0.00000 -0.29208 0.00000 -0.18480 0.00000
|
|
110 9PX 1.83996 0.00000 -1.36422 0.00000 2.87883
|
|
111 9PY 0.00000 0.80261 0.00000 -2.69277 0.00000
|
|
112 9PZ 0.00000 -3.16595 0.00000 -0.91184 0.00000
|
|
113 10D 0 0.00000 -0.02051 0.00000 -0.01403 0.00000
|
|
114 10D+1 -0.00414 0.00000 0.00063 0.00000 0.02645
|
|
115 10D-1 0.00000 0.00219 0.00000 0.00051 0.00000
|
|
116 10D+2 0.00000 -0.01299 0.00000 -0.01549 0.00000
|
|
117 10D-2 -0.02003 0.00000 0.01108 0.00000 -0.03845
|
|
118 11D 0 0.00000 0.11126 0.00000 0.09008 0.00000
|
|
119 11D+1 0.00930 0.00000 0.00468 0.00000 -0.13350
|
|
120 11D-1 0.00000 -0.00903 0.00000 0.01895 0.00000
|
|
121 11D+2 0.00000 0.07601 0.00000 0.10939 0.00000
|
|
122 11D-2 0.10378 0.00000 -0.05828 0.00000 0.22458
|
|
123 12D 0 0.00000 -1.19591 0.00000 -0.81749 0.00000
|
|
124 12D+1 0.51868 0.00000 -0.35396 0.00000 0.65187
|
|
125 12D-1 0.00000 0.95349 0.00000 0.09927 0.00000
|
|
126 12D+2 0.00000 -0.36695 0.00000 -0.68878 0.00000
|
|
127 12D-2 -1.20147 0.00000 0.69267 0.00000 -1.51028
|
|
128 13F 0 0.00000 0.00643 0.00000 0.00842 0.00000
|
|
129 13F+1 -0.00551 0.00000 0.00068 0.00000 0.00514
|
|
130 13F-1 0.00000 -0.01225 0.00000 -0.01045 0.00000
|
|
131 13F+2 0.00000 -0.00211 0.00000 0.00566 0.00000
|
|
132 13F-2 0.01449 0.00000 -0.01174 0.00000 -0.00232
|
|
133 13F+3 0.00521 0.00000 -0.00152 0.00000 0.02067
|
|
134 13F-3 0.00000 -0.00911 0.00000 -0.00726 0.00000
|
|
135 14F 0 0.00000 -0.03380 0.00000 -0.06636 0.00000
|
|
136 14F+1 0.03326 0.00000 -0.00701 0.00000 -0.04082
|
|
137 14F-1 0.00000 0.16216 0.00000 0.09822 0.00000
|
|
138 14F+2 0.00000 0.06816 0.00000 -0.03947 0.00000
|
|
139 14F-2 -0.13874 0.00000 0.10270 0.00000 -0.00928
|
|
140 14F+3 -0.08828 0.00000 0.04532 0.00000 -0.16535
|
|
141 14F-3 0.00000 0.05488 0.00000 0.05704 0.00000
|
|
142 15G 0 0.00000 0.00295 0.00000 0.00179 0.00000
|
|
143 15G+1 -0.00386 0.00000 0.00169 0.00000 -0.00161
|
|
144 15G-1 0.00000 0.00284 0.00000 0.00531 0.00000
|
|
145 15G+2 0.00000 0.00725 0.00000 0.00170 0.00000
|
|
146 15G-2 0.00188 0.00000 -0.00053 0.00000 0.00018
|
|
147 15G+3 -0.00379 0.00000 0.00427 0.00000 -0.00613
|
|
148 15G-3 0.00000 -0.00448 0.00000 0.00330 0.00000
|
|
149 15G+4 0.00000 0.00110 0.00000 0.00226 0.00000
|
|
150 15G-4 0.00439 0.00000 -0.00288 0.00000 0.00620
|
|
151 3 H 1S 0.00000 0.00999 -0.01731 0.01254 0.00908
|
|
152 2S 0.00000 -0.15542 0.26920 -0.10875 -0.02562
|
|
153 3S 0.00000 0.71113 -1.23171 -1.42503 -0.92619
|
|
154 4S 0.00000 2.11698 -3.66673 2.66678 2.03495
|
|
155 5S 0.00000 0.17952 -0.31094 0.53354 0.10686
|
|
156 6PX -0.00285 0.00688 -0.00616 0.01443 0.00249
|
|
157 6PY -0.00493 0.00178 0.00688 -0.00833 -0.00052
|
|
158 6PZ 0.00000 -0.00217 0.00376 0.00542 -0.00547
|
|
159 7PX 0.02756 -0.01451 0.01694 -0.05245 -0.01402
|
|
160 7PY 0.04774 0.00019 -0.01451 0.03028 -0.00288
|
|
161 7PZ 0.00000 -0.01460 0.02528 -0.01402 0.03005
|
|
162 8PX -0.18686 0.00984 -0.02179 0.77252 0.36680
|
|
163 8PY -0.32365 -0.01043 0.00984 -0.44602 -0.26972
|
|
164 8PZ 0.00000 0.14604 -0.25295 -0.18480 -0.29067
|
|
165 9PX -0.91998 -0.93827 0.26091 -2.33201 -0.98456
|
|
166 9PY -1.59345 -0.82251 -0.93827 1.34639 2.23053
|
|
167 9PZ 0.00000 1.58297 -2.74179 -0.91184 -0.50635
|
|
168 10D 0 0.00000 0.01025 -0.01776 -0.01403 -0.03390
|
|
169 10D+1 0.00207 -0.00067 0.00180 0.00044 0.00017
|
|
170 10D-1 0.00359 0.00102 -0.00067 -0.00025 0.01517
|
|
171 10D+2 0.01734 0.00506 0.01042 0.00774 -0.01286
|
|
172 10D-2 0.01001 0.01042 -0.00697 -0.01341 -0.01618
|
|
173 11D 0 0.00000 -0.05563 0.09635 0.09008 0.18137
|
|
174 11D+1 -0.00465 0.00594 -0.00560 0.01641 0.00965
|
|
175 11D-1 -0.00805 0.00125 0.00594 -0.00947 -0.08265
|
|
176 11D+2 -0.08988 -0.02470 -0.05815 -0.05469 0.06827
|
|
177 11D-2 -0.05189 -0.05815 0.04244 0.09473 0.10633
|
|
178 12D 0 0.00000 0.59796 -1.03569 -0.81749 -0.99853
|
|
179 12D+1 -0.25934 -0.56614 0.62662 0.08597 0.07037
|
|
180 12D-1 -0.44919 -0.02710 -0.56614 -0.04963 0.33573
|
|
181 12D+2 1.04051 0.42777 0.45883 0.34439 -0.49762
|
|
182 12D-2 0.60074 0.45883 -0.10204 -0.59650 -0.64838
|
|
183 13F 0 0.00000 -0.00321 0.00557 0.00842 0.00127
|
|
184 13F+1 0.00275 0.00560 -0.00902 -0.00905 -0.00468
|
|
185 13F-1 0.00477 -0.00255 0.00560 0.00523 0.00567
|
|
186 13F+2 -0.01255 -0.00933 -0.00417 -0.00283 -0.00384
|
|
187 13F-2 -0.00724 -0.00417 -0.00452 0.00491 0.00434
|
|
188 13F+3 0.00521 0.00132 0.00076 0.00000 -0.01033
|
|
189 13F-3 0.00000 0.00455 -0.00789 -0.00726 0.00034
|
|
190 14F 0 0.00000 0.01690 -0.02927 -0.06636 -0.01654
|
|
191 14F+1 -0.01663 -0.07326 0.11987 0.08506 0.04314
|
|
192 14F-1 -0.02881 0.03528 -0.07326 -0.04911 -0.04847
|
|
193 14F+2 0.12016 0.09406 0.01495 0.01974 0.01070
|
|
194 14F-2 0.06937 0.01495 0.07680 -0.03419 -0.02782
|
|
195 14F+3 -0.08828 -0.03925 -0.02266 0.00000 0.08268
|
|
196 14F-3 0.00000 -0.02744 0.04753 0.05704 0.00041
|
|
197 15G 0 0.00000 -0.00147 0.00255 0.00179 0.00041
|
|
198 15G+1 0.00193 -0.00050 0.00255 0.00460 0.00344
|
|
199 15G-1 0.00334 0.00198 -0.00050 -0.00266 -0.00291
|
|
200 15G+2 -0.00163 0.00142 -0.00337 -0.00085 -0.00090
|
|
201 15G-2 -0.00094 -0.00337 0.00530 0.00147 0.00174
|
|
202 15G+3 -0.00379 -0.00370 -0.00214 0.00000 0.00306
|
|
203 15G-3 0.00000 0.00224 -0.00388 0.00330 0.00111
|
|
204 15G+4 0.00380 0.00243 0.00077 -0.00113 -0.00245
|
|
205 15G-4 -0.00219 -0.00077 -0.00154 -0.00196 0.00196
|
|
206 4 H 1S 0.00000 0.00999 0.01731 0.01254 -0.00908
|
|
207 2S 0.00000 -0.15542 -0.26920 -0.10875 0.02562
|
|
208 3S 0.00000 0.71113 1.23171 -1.42503 0.92619
|
|
209 4S 0.00000 2.11698 3.66673 2.66678 -2.03495
|
|
210 5S 0.00000 0.17952 0.31094 0.53354 -0.10686
|
|
211 6PX -0.00285 -0.00688 -0.00616 -0.01443 0.00249
|
|
212 6PY 0.00493 0.00178 -0.00688 -0.00833 0.00052
|
|
213 6PZ 0.00000 -0.00217 -0.00376 0.00542 0.00547
|
|
214 7PX 0.02756 0.01451 0.01694 0.05245 -0.01402
|
|
215 7PY -0.04774 0.00019 0.01451 0.03028 0.00288
|
|
216 7PZ 0.00000 -0.01460 -0.02528 -0.01402 -0.03005
|
|
217 8PX -0.18686 -0.00984 -0.02179 -0.77252 0.36680
|
|
218 8PY 0.32365 -0.01043 -0.00984 -0.44602 0.26972
|
|
219 8PZ 0.00000 0.14604 0.25295 -0.18480 0.29067
|
|
220 9PX -0.91998 0.93827 0.26091 2.33201 -0.98456
|
|
221 9PY 1.59345 -0.82251 0.93827 1.34639 -2.23053
|
|
222 9PZ 0.00000 1.58297 2.74179 -0.91184 0.50635
|
|
223 10D 0 0.00000 0.01025 0.01776 -0.01403 0.03390
|
|
224 10D+1 0.00207 0.00067 0.00180 -0.00044 0.00017
|
|
225 10D-1 -0.00359 0.00102 0.00067 -0.00025 -0.01517
|
|
226 10D+2 -0.01734 0.00506 -0.01042 0.00774 0.01286
|
|
227 10D-2 0.01001 -0.01042 -0.00697 0.01341 -0.01618
|
|
228 11D 0 0.00000 -0.05563 -0.09635 0.09008 -0.18137
|
|
229 11D+1 -0.00465 -0.00594 -0.00560 -0.01641 0.00965
|
|
230 11D-1 0.00805 0.00125 -0.00594 -0.00947 0.08265
|
|
231 11D+2 0.08988 -0.02470 0.05815 -0.05469 -0.06827
|
|
232 11D-2 -0.05189 0.05815 0.04244 -0.09473 0.10633
|
|
233 12D 0 0.00000 0.59796 1.03569 -0.81749 0.99853
|
|
234 12D+1 -0.25934 0.56614 0.62662 -0.08597 0.07037
|
|
235 12D-1 0.44919 -0.02710 0.56614 -0.04963 -0.33573
|
|
236 12D+2 -1.04051 0.42777 -0.45883 0.34439 0.49762
|
|
237 12D-2 0.60074 -0.45883 -0.10204 0.59650 -0.64838
|
|
238 13F 0 0.00000 -0.00321 -0.00557 0.00842 -0.00127
|
|
239 13F+1 0.00275 -0.00560 -0.00902 0.00905 -0.00468
|
|
240 13F-1 -0.00477 -0.00255 -0.00560 0.00523 -0.00567
|
|
241 13F+2 0.01255 -0.00933 0.00417 -0.00283 0.00384
|
|
242 13F-2 -0.00724 0.00417 -0.00452 -0.00491 0.00434
|
|
243 13F+3 0.00521 -0.00132 0.00076 0.00000 -0.01033
|
|
244 13F-3 0.00000 0.00455 0.00789 -0.00726 -0.00034
|
|
245 14F 0 0.00000 0.01690 0.02927 -0.06636 0.01654
|
|
246 14F+1 -0.01663 0.07326 0.11987 -0.08506 0.04314
|
|
247 14F-1 0.02881 0.03528 0.07326 -0.04911 0.04847
|
|
248 14F+2 -0.12016 0.09406 -0.01495 0.01974 -0.01070
|
|
249 14F-2 0.06937 -0.01495 0.07680 0.03419 -0.02782
|
|
250 14F+3 -0.08828 0.03925 -0.02266 0.00000 0.08268
|
|
251 14F-3 0.00000 -0.02744 -0.04753 0.05704 -0.00041
|
|
252 15G 0 0.00000 -0.00147 -0.00255 0.00179 -0.00041
|
|
253 15G+1 0.00193 0.00050 0.00255 -0.00460 0.00344
|
|
254 15G-1 -0.00334 0.00198 0.00050 -0.00266 0.00291
|
|
255 15G+2 0.00163 0.00142 0.00337 -0.00085 0.00090
|
|
256 15G-2 -0.00094 0.00337 0.00530 -0.00147 0.00174
|
|
257 15G+3 -0.00379 0.00370 -0.00214 0.00000 0.00306
|
|
258 15G-3 0.00000 0.00224 0.00388 0.00330 -0.00111
|
|
259 15G+4 -0.00380 0.00243 -0.00077 -0.00113 0.00245
|
|
260 15G-4 -0.00219 0.00077 -0.00154 0.00196 0.00196
|
|
71 72 73 74 75
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.18737 2.23502 2.23502 2.24239 2.24239
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.00840 0.00000 -0.04696
|
|
9 8PY 0.01219 -0.00840 0.00000 -0.04696 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.07336 0.00000 0.07911
|
|
12 9PY -0.01737 0.07336 0.00000 0.07911 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.34457 0.00000 0.34647
|
|
15 10PY -0.06330 0.34457 0.00000 0.34647 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -1.45126 0.00000 -2.55713
|
|
18 11PY 0.36747 -1.45126 0.00000 -2.55713 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -3.01000 0.00000 -2.30070
|
|
21 12PY 2.59196 -3.01000 0.00000 -2.30070 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.31007 0.00000 -0.16178
|
|
24 13PY 0.31029 -0.31007 0.00000 -0.16178 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 1.47100 0.00000 -0.38052
|
|
28 14D-1 -2.09292 1.47100 0.00000 -0.38052 0.00000
|
|
29 14D+2 2.37676 -0.47369 0.00000 1.37138 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.47369 0.00000 1.37138
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 1.21099 0.00000 0.38218
|
|
33 15D-1 -0.80796 1.21099 0.00000 0.38218 0.00000
|
|
34 15D+2 1.39757 0.41227 0.00000 1.18628 0.00000
|
|
35 15D-2 0.00000 0.00000 0.41227 0.00000 1.18628
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.12641 0.00000 0.06837
|
|
38 16D-1 0.00396 -0.12641 0.00000 0.06837 0.00000
|
|
39 16D+2 -0.12855 0.06542 0.00000 -0.03374 0.00000
|
|
40 16D-2 0.00000 0.00000 0.06542 0.00000 -0.03374
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.01284 0.00000 -0.10585
|
|
43 17D-1 -0.02134 -0.01284 0.00000 -0.10585 0.00000
|
|
44 17D+2 0.08794 -0.02219 0.00000 -0.03897 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.02219 0.00000 -0.03897
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.96951 0.00000 0.67518
|
|
48 18F-1 1.35007 -0.96951 0.00000 0.67518 0.00000
|
|
49 18F+2 -1.63423 0.76699 0.00000 -0.19759 0.00000
|
|
50 18F-2 0.00000 0.00000 0.76699 0.00000 -0.19759
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.03601 0.00000 0.05808
|
|
55 19F-1 0.07003 0.03601 0.00000 0.05808 0.00000
|
|
56 19F+2 -0.25900 -0.73253 0.00000 0.47833 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.73253 0.00000 0.47833
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.01899 0.00000 -0.06880
|
|
62 20F-1 -0.01282 -0.01899 0.00000 -0.06880 0.00000
|
|
63 20F+2 0.08722 -0.00880 0.00000 -0.23826 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.00880 0.00000 -0.23826
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 1.00022 0.00000 0.26866
|
|
69 21G-1 -0.13698 1.00022 0.00000 0.26866 0.00000
|
|
70 21G+2 0.41119 0.07700 0.00000 -0.71365 0.00000
|
|
71 21G-2 0.00000 0.00000 0.07700 0.00000 -0.71365
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 -0.43460 -0.76446 0.00000 0.81710 0.00000
|
|
75 21G-4 0.00000 0.00000 0.76446 0.00000 -0.81710
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.14679 0.00000 -0.03475
|
|
78 22G-1 -0.02245 -0.14679 0.00000 -0.03475 0.00000
|
|
79 22G+2 -0.05207 0.04791 0.00000 0.10199 0.00000
|
|
80 22G-2 0.00000 0.00000 0.04791 0.00000 0.10199
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.09529 0.10705 0.00000 -0.08691 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.10705 0.00000 0.08691
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.01762 0.00000 -0.09624
|
|
87 23H-1 0.00860 -0.01762 0.00000 -0.09624 0.00000
|
|
88 23H+2 0.02304 -0.06372 0.00000 0.02203 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.06372 0.00000 0.02203
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.00983 0.01828 0.00000 -0.15091 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.01828 0.00000 0.15091
|
|
94 23H+5 0.00000 0.00000 -0.01440 0.00000 -0.00516
|
|
95 23H-5 -0.07319 0.01440 0.00000 0.00516 0.00000
|
|
96 2 H 1S -0.01048 0.01182 0.00000 0.01770 0.00000
|
|
97 2S 0.02958 -0.16099 0.00000 0.15474 0.00000
|
|
98 3S 1.06947 0.08982 0.00000 -2.65990 0.00000
|
|
99 4S -2.34976 4.53738 0.00000 8.02869 0.00000
|
|
100 5S -0.12339 0.09554 0.00000 -0.40319 0.00000
|
|
101 6PX 0.00000 0.00000 -0.00742 0.00000 -0.00193
|
|
102 6PY -0.00279 0.00093 0.00000 -0.00684 0.00000
|
|
103 6PZ 0.00632 -0.00049 0.00000 0.00485 0.00000
|
|
104 7PX 0.00000 0.00000 0.02372 0.00000 0.01332
|
|
105 7PY 0.01235 0.02518 0.00000 0.02207 0.00000
|
|
106 7PZ -0.03470 -0.00536 0.00000 -0.02532 0.00000
|
|
107 8PX 0.00000 0.00000 -0.11404 0.00000 0.01078
|
|
108 8PY -0.52253 -0.02798 0.00000 0.75942 0.00000
|
|
109 8PZ 0.33564 -0.05319 0.00000 -0.43464 0.00000
|
|
110 9PX 0.00000 0.00000 0.93836 0.00000 -1.35597
|
|
111 9PY 2.27235 -3.20820 0.00000 -4.06983 0.00000
|
|
112 9PZ 0.58468 0.53980 0.00000 3.31930 0.00000
|
|
113 10D 0 0.03915 0.00061 0.00000 -0.00265 0.00000
|
|
114 10D+1 0.00000 0.00000 0.00366 0.00000 -0.01195
|
|
115 10D-1 0.00859 0.00745 0.00000 -0.04749 0.00000
|
|
116 10D+2 0.00875 -0.02794 0.00000 -0.03441 0.00000
|
|
117 10D-2 0.00000 0.00000 0.01261 0.00000 0.01637
|
|
118 11D 0 -0.20943 0.00174 0.00000 0.01415 0.00000
|
|
119 11D+1 0.00000 0.00000 -0.01968 0.00000 0.06725
|
|
120 11D-1 -0.05737 -0.02250 0.00000 0.31281 0.00000
|
|
121 11D+2 -0.06691 0.15998 0.00000 0.22522 0.00000
|
|
122 11D-2 0.00000 0.00000 -0.05628 0.00000 -0.08904
|
|
123 12D 0 1.15300 -0.30723 0.00000 0.06245 0.00000
|
|
124 12D+1 0.00000 0.00000 0.16506 0.00000 -0.54688
|
|
125 12D-1 0.12346 -0.20372 0.00000 -1.77448 0.00000
|
|
126 12D+2 0.36107 -1.37466 0.00000 -1.12648 0.00000
|
|
127 12D-2 0.00000 0.00000 -0.00183 0.00000 0.58656
|
|
128 13F 0 -0.00147 0.00462 0.00000 0.01419 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00295 0.00000 0.00136
|
|
130 13F-1 0.00795 -0.00195 0.00000 0.01006 0.00000
|
|
131 13F+2 -0.00655 0.00672 0.00000 0.02511 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00430 0.00000 -0.00328
|
|
133 13F+3 0.00000 0.00000 0.00287 0.00000 -0.00559
|
|
134 13F-3 -0.00040 -0.01425 0.00000 -0.01426 0.00000
|
|
135 14F 0 0.01909 -0.03494 0.00000 -0.09669 0.00000
|
|
136 14F+1 0.00000 0.00000 -0.01215 0.00000 -0.03573
|
|
137 14F-1 -0.07113 0.02722 0.00000 -0.07841 0.00000
|
|
138 14F+2 0.03400 -0.07489 0.00000 -0.16585 0.00000
|
|
139 14F-2 0.00000 0.00000 -0.03056 0.00000 0.06168
|
|
140 14F+3 0.00000 0.00000 -0.02452 0.00000 0.03995
|
|
141 14F-3 -0.00047 0.13851 0.00000 0.08832 0.00000
|
|
142 15G 0 -0.00047 0.00267 0.00000 -0.00479 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00290 0.00000 -0.00219
|
|
144 15G-1 -0.00512 -0.00003 0.00000 0.00282 0.00000
|
|
145 15G+2 -0.00226 -0.00017 0.00000 -0.00440 0.00000
|
|
146 15G-2 0.00000 0.00000 -0.00284 0.00000 0.00694
|
|
147 15G+3 0.00000 0.00000 0.00153 0.00000 0.00445
|
|
148 15G-3 -0.00128 0.00619 0.00000 0.00622 0.00000
|
|
149 15G+4 0.00054 0.00590 0.00000 0.00245 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00072 0.00000 -0.00004
|
|
151 3 H 1S 0.00524 -0.00591 0.01024 -0.00885 0.01532
|
|
152 2S -0.01479 0.08049 -0.13942 -0.07737 0.13401
|
|
153 3S -0.53474 -0.04491 0.07778 1.32995 -2.30354
|
|
154 4S 1.17488 -2.26869 3.92949 -4.01435 6.95305
|
|
155 5S 0.06170 -0.04777 0.08274 0.20160 -0.34918
|
|
156 6PX 0.00052 -0.00361 -0.00116 0.00213 -0.00561
|
|
157 6PY -0.00189 -0.00533 -0.00361 -0.00316 0.00213
|
|
158 6PZ -0.00316 0.00025 -0.00043 -0.00242 0.00420
|
|
159 7PX 0.00288 -0.00063 0.02481 -0.00379 0.01988
|
|
160 7PY 0.01734 0.02409 -0.00063 0.01550 -0.00379
|
|
161 7PZ 0.01735 0.00268 -0.00465 0.01266 -0.02193
|
|
162 8PX 0.26972 -0.03726 -0.04950 -0.32417 0.57226
|
|
163 8PY -0.05536 -0.09253 -0.03726 0.19794 -0.32417
|
|
164 8PZ -0.16782 0.02660 -0.04606 0.21732 -0.37641
|
|
165 9PX -2.23053 1.79551 -2.17156 1.17514 -3.39137
|
|
166 9PY -1.59103 -0.09828 1.79551 -2.03443 1.17514
|
|
167 9PZ -0.29234 -0.26990 0.46748 -1.65965 2.87460
|
|
168 10D 0 -0.01957 -0.00031 0.00053 0.00132 -0.00229
|
|
169 10D+1 -0.01517 -0.00164 0.00650 0.01539 -0.03860
|
|
170 10D-1 -0.01769 0.00461 -0.00164 -0.02083 0.01539
|
|
171 10D+2 0.03102 0.00248 0.01756 0.00368 0.02199
|
|
172 10D-2 0.01286 0.01756 -0.01780 0.02199 -0.02171
|
|
173 11D 0 0.10472 -0.00087 0.00151 -0.00708 0.01226
|
|
174 11D+1 0.08265 0.00122 -0.02179 -0.10633 0.25142
|
|
175 11D-1 0.08578 -0.02038 0.00122 0.12864 -0.10633
|
|
176 11D+2 -0.18516 -0.00222 -0.09364 -0.01047 -0.13608
|
|
177 11D-2 -0.06827 -0.09364 0.10591 -0.13608 0.14666
|
|
178 12D 0 -0.57650 0.15362 -0.26607 -0.03123 0.05408
|
|
179 12D+1 -0.33573 0.15969 -0.11153 0.53157 -1.46758
|
|
180 12D-1 -0.45804 0.07286 0.15969 -0.85378 0.53157
|
|
181 12D+2 1.22298 -0.34504 0.59445 0.15830 0.74177
|
|
182 12D-2 0.49762 0.59445 -1.03145 0.74177 -0.69822
|
|
183 13F 0 0.00073 -0.00231 0.00400 -0.00710 0.01229
|
|
184 13F+1 -0.00567 0.00212 -0.00072 -0.00377 0.00789
|
|
185 13F-1 -0.00186 0.00173 0.00212 0.00354 -0.00377
|
|
186 13F+2 0.00010 0.00491 -0.00104 0.00382 -0.01229
|
|
187 13F-2 0.00384 -0.00104 0.00611 -0.01229 0.01801
|
|
188 13F+3 0.01790 -0.00248 -0.00143 0.00484 0.00279
|
|
189 13F-3 0.00020 0.00713 -0.01234 0.00713 -0.01235
|
|
190 14F 0 -0.00955 0.01747 -0.03026 0.04834 -0.08374
|
|
191 14F+1 0.04847 -0.01705 0.01738 0.01848 -0.06774
|
|
192 14F-1 0.01284 -0.00231 -0.01705 -0.04640 0.01848
|
|
193 14F+2 0.01546 -0.04164 0.01920 0.00480 0.09852
|
|
194 14F-2 -0.01070 0.01920 -0.06381 0.09852 -0.10896
|
|
195 14F+3 -0.14320 0.02124 0.01226 -0.03460 -0.01998
|
|
196 14F-3 0.00023 -0.06925 0.11995 -0.04416 0.07649
|
|
197 15G 0 0.00024 -0.00134 0.00231 0.00240 -0.00415
|
|
198 15G+1 0.00291 0.00127 0.00070 -0.00217 0.00157
|
|
199 15G-1 -0.00007 0.00217 0.00127 -0.00094 -0.00217
|
|
200 15G+2 -0.00070 -0.00217 -0.00115 0.00410 0.00491
|
|
201 15G-2 0.00090 -0.00115 -0.00084 0.00491 -0.00157
|
|
202 15G+3 -0.00531 -0.00132 -0.00076 -0.00385 -0.00222
|
|
203 15G-3 0.00064 -0.00309 0.00536 -0.00311 0.00539
|
|
204 15G+4 0.00479 0.00094 -0.00286 0.00064 -0.00105
|
|
205 15G-4 -0.00245 0.00286 -0.00424 0.00105 -0.00185
|
|
206 4 H 1S 0.00524 -0.00591 -0.01024 -0.00885 -0.01532
|
|
207 2S -0.01479 0.08049 0.13942 -0.07737 -0.13401
|
|
208 3S -0.53474 -0.04491 -0.07778 1.32995 2.30354
|
|
209 4S 1.17488 -2.26869 -3.92949 -4.01435 -6.95305
|
|
210 5S 0.06170 -0.04777 -0.08274 0.20160 0.34918
|
|
211 6PX -0.00052 0.00361 -0.00116 -0.00213 -0.00561
|
|
212 6PY -0.00189 -0.00533 0.00361 -0.00316 -0.00213
|
|
213 6PZ -0.00316 0.00025 0.00043 -0.00242 -0.00420
|
|
214 7PX -0.00288 0.00063 0.02481 0.00379 0.01988
|
|
215 7PY 0.01734 0.02409 0.00063 0.01550 0.00379
|
|
216 7PZ 0.01735 0.00268 0.00465 0.01266 0.02193
|
|
217 8PX -0.26972 0.03726 -0.04950 0.32417 0.57226
|
|
218 8PY -0.05536 -0.09253 0.03726 0.19794 0.32417
|
|
219 8PZ -0.16782 0.02660 0.04606 0.21732 0.37641
|
|
220 9PX 2.23053 -1.79551 -2.17156 -1.17514 -3.39137
|
|
221 9PY -1.59103 -0.09828 -1.79551 -2.03443 -1.17514
|
|
222 9PZ -0.29234 -0.26990 -0.46748 -1.65965 -2.87460
|
|
223 10D 0 -0.01957 -0.00031 -0.00053 0.00132 0.00229
|
|
224 10D+1 0.01517 0.00164 0.00650 -0.01539 -0.03860
|
|
225 10D-1 -0.01769 0.00461 0.00164 -0.02083 -0.01539
|
|
226 10D+2 0.03102 0.00248 -0.01756 0.00368 -0.02199
|
|
227 10D-2 -0.01286 -0.01756 -0.01780 -0.02199 -0.02171
|
|
228 11D 0 0.10472 -0.00087 -0.00151 -0.00708 -0.01226
|
|
229 11D+1 -0.08265 -0.00122 -0.02179 0.10633 0.25142
|
|
230 11D-1 0.08578 -0.02038 -0.00122 0.12864 0.10633
|
|
231 11D+2 -0.18516 -0.00222 0.09364 -0.01047 0.13608
|
|
232 11D-2 0.06827 0.09364 0.10591 0.13608 0.14666
|
|
233 12D 0 -0.57650 0.15362 0.26607 -0.03123 -0.05408
|
|
234 12D+1 0.33573 -0.15969 -0.11153 -0.53157 -1.46758
|
|
235 12D-1 -0.45804 0.07286 -0.15969 -0.85378 -0.53157
|
|
236 12D+2 1.22298 -0.34504 -0.59445 0.15830 -0.74177
|
|
237 12D-2 -0.49762 -0.59445 -1.03145 -0.74177 -0.69822
|
|
238 13F 0 0.00073 -0.00231 -0.00400 -0.00710 -0.01229
|
|
239 13F+1 0.00567 -0.00212 -0.00072 0.00377 0.00789
|
|
240 13F-1 -0.00186 0.00173 -0.00212 0.00354 0.00377
|
|
241 13F+2 0.00010 0.00491 0.00104 0.00382 0.01229
|
|
242 13F-2 -0.00384 0.00104 0.00611 0.01229 0.01801
|
|
243 13F+3 -0.01790 0.00248 -0.00143 -0.00484 0.00279
|
|
244 13F-3 0.00020 0.00713 0.01234 0.00713 0.01235
|
|
245 14F 0 -0.00955 0.01747 0.03026 0.04834 0.08374
|
|
246 14F+1 -0.04847 0.01705 0.01738 -0.01848 -0.06774
|
|
247 14F-1 0.01284 -0.00231 0.01705 -0.04640 -0.01848
|
|
248 14F+2 0.01546 -0.04164 -0.01920 0.00480 -0.09852
|
|
249 14F-2 0.01070 -0.01920 -0.06381 -0.09852 -0.10896
|
|
250 14F+3 0.14320 -0.02124 0.01226 0.03460 -0.01998
|
|
251 14F-3 0.00023 -0.06925 -0.11995 -0.04416 -0.07649
|
|
252 15G 0 0.00024 -0.00134 -0.00231 0.00240 0.00415
|
|
253 15G+1 -0.00291 -0.00127 0.00070 0.00217 0.00157
|
|
254 15G-1 -0.00007 0.00217 -0.00127 -0.00094 0.00217
|
|
255 15G+2 -0.00070 -0.00217 0.00115 0.00410 -0.00491
|
|
256 15G-2 -0.00090 0.00115 -0.00084 -0.00491 -0.00157
|
|
257 15G+3 0.00531 0.00132 -0.00076 0.00385 -0.00222
|
|
258 15G-3 0.00064 -0.00309 -0.00536 -0.00311 -0.00539
|
|
259 15G+4 0.00479 0.00094 0.00286 0.00064 0.00105
|
|
260 15G-4 0.00245 -0.00286 -0.00424 -0.00105 -0.00185
|
|
76 77 78 79 80
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 2.32274 2.35695 2.35695 2.40223 2.41445
|
|
1 1 P 1S -0.01056 0.00000 0.00000 0.00000 -0.01501
|
|
2 2S -0.01321 0.00000 0.00000 0.00000 0.00746
|
|
3 3S -0.15105 0.00000 0.00000 0.00000 -0.10206
|
|
4 4S -0.46185 0.00000 0.00000 0.00000 0.37585
|
|
5 5S -1.15362 0.00000 0.00000 0.00000 -8.49242
|
|
6 6S 8.18048 0.00000 0.00000 0.00000 25.58324
|
|
7 7S 2.70127 0.00000 0.00000 0.00000 8.18880
|
|
8 8PX 0.00000 -0.00118 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.00118 0.00000 0.00000
|
|
10 8PZ -0.01984 0.00000 0.00000 0.00000 0.11598
|
|
11 9PX 0.00000 0.01805 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.01805 0.00000 0.00000
|
|
13 9PZ 0.07867 0.00000 0.00000 0.00000 -0.01165
|
|
14 10PX 0.00000 0.07103 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.07103 0.00000 0.00000
|
|
16 10PZ 0.27680 0.00000 0.00000 0.00000 0.44222
|
|
17 11PX 0.00000 -0.28860 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 -0.28860 0.00000 0.00000
|
|
19 11PZ -1.00748 0.00000 0.00000 0.00000 -1.59258
|
|
20 12PX 0.00000 2.75004 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 2.75004 0.00000 0.00000
|
|
22 12PZ -0.95750 0.00000 0.00000 0.00000 -14.13171
|
|
23 13PX 0.00000 0.27574 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.27574 0.00000 0.00000
|
|
25 13PZ -0.41558 0.00000 0.00000 0.00000 -1.12055
|
|
26 14D 0 -2.40294 0.00000 0.00000 0.00000 1.13119
|
|
27 14D+1 0.00000 -1.24428 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -1.24428 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -0.43797 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.43797 0.00000 0.00000 0.00000
|
|
31 15D 0 -1.29571 0.00000 0.00000 0.00000 0.63263
|
|
32 15D+1 0.00000 0.44994 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.44994 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.20866 0.00000 0.00000
|
|
35 15D-2 0.00000 0.20866 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.21340 0.00000 0.00000 0.00000 0.07830
|
|
37 16D+1 0.00000 -0.03125 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.03125 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.13116 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.13116 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.09969 0.00000 0.00000 0.00000 0.04909
|
|
42 17D+1 0.00000 0.01214 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.01214 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.01195 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.01195 0.00000 0.00000 0.00000
|
|
46 18F 0 1.21435 0.00000 0.00000 0.00000 1.30735
|
|
47 18F+1 0.00000 0.66344 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.66344 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.21273 0.00000 0.00000
|
|
50 18F-2 0.00000 0.21273 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.32508 0.00000
|
|
52 18F-3 -0.80187 0.00000 0.00000 0.00000 -1.19422
|
|
53 19F 0 0.83644 0.00000 0.00000 0.00000 0.73716
|
|
54 19F+1 0.00000 -1.19743 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 -1.19743 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.47158 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.47158 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 1.41254 0.00000
|
|
59 19F-3 -0.75219 0.00000 0.00000 0.00000 -0.67907
|
|
60 20F 0 -0.05160 0.00000 0.00000 0.00000 -0.07090
|
|
61 20F+1 0.00000 0.14272 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.14272 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.03890 0.00000 0.00000
|
|
64 20F-2 0.00000 0.03890 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.18798 0.00000
|
|
66 20F-3 0.05225 0.00000 0.00000 0.00000 0.05588
|
|
67 21G 0 -0.24746 0.00000 0.00000 0.00000 -1.54195
|
|
68 21G+1 0.00000 -0.32535 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.32535 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.35034 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.35034 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.30893 0.00000
|
|
73 21G-3 0.51664 0.00000 0.00000 0.00000 1.67445
|
|
74 21G+4 0.00000 0.00000 -0.18205 0.00000 0.00000
|
|
75 21G-4 0.00000 0.18205 0.00000 0.00000 0.00000
|
|
76 22G 0 0.04004 0.00000 0.00000 0.00000 0.08942
|
|
77 22G+1 0.00000 0.07026 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.07026 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.11780 0.00000 0.00000
|
|
80 22G-2 0.00000 0.11780 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.12959 0.00000
|
|
82 22G-3 0.00842 0.00000 0.00000 0.00000 -0.06965
|
|
83 22G+4 0.00000 0.00000 0.04018 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.04018 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.08644 0.00000 0.00000 0.00000 0.09402
|
|
86 23H+1 0.00000 0.03854 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.03854 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.02365 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.02365 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.04103 0.00000
|
|
91 23H-3 0.02978 0.00000 0.00000 0.00000 -0.20220
|
|
92 23H+4 0.00000 0.00000 0.01473 0.00000 0.00000
|
|
93 23H-4 0.00000 -0.01473 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.01416 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.01416 0.00000 0.00000
|
|
96 2 H 1S -0.00543 0.00000 -0.00706 0.00000 -0.01604
|
|
97 2S 0.19321 0.00000 -0.09052 0.00000 0.30718
|
|
98 3S -1.35146 0.00000 0.15875 0.00000 -3.85094
|
|
99 4S -2.72233 0.00000 -2.00016 0.00000 -8.56359
|
|
100 5S -0.33049 0.00000 0.12375 0.00000 -0.57665
|
|
101 6PX 0.00000 0.01719 0.00000 -0.00557 0.00000
|
|
102 6PY -0.01950 0.00000 0.00536 0.00000 0.01007
|
|
103 6PZ -0.01802 0.00000 0.00497 0.00000 0.00582
|
|
104 7PX 0.00000 -0.08636 0.00000 0.03066 0.00000
|
|
105 7PY 0.07087 0.00000 -0.01741 0.00000 -0.09348
|
|
106 7PZ 0.09881 0.00000 -0.03935 0.00000 -0.00659
|
|
107 8PX 0.00000 0.48666 0.00000 -0.16844 0.00000
|
|
108 8PY -0.13349 0.00000 -0.07958 0.00000 1.11634
|
|
109 8PZ -0.51673 0.00000 0.38633 0.00000 -0.46773
|
|
110 9PX 0.00000 -1.02072 0.00000 0.87845 0.00000
|
|
111 9PY 0.72004 0.00000 -0.02766 0.00000 4.07699
|
|
112 9PZ -2.17402 0.00000 -0.90557 0.00000 -1.10223
|
|
113 10D 0 -0.01248 0.00000 -0.04184 0.00000 0.01819
|
|
114 10D+1 0.00000 -0.00899 0.00000 0.01235 0.00000
|
|
115 10D-1 0.03103 0.00000 0.03260 0.00000 -0.00426
|
|
116 10D+2 -0.02784 0.00000 -0.01373 0.00000 0.00852
|
|
117 10D-2 0.00000 0.02825 0.00000 -0.04140 0.00000
|
|
118 11D 0 0.07548 0.00000 0.21434 0.00000 -0.09997
|
|
119 11D+1 0.00000 0.05072 0.00000 -0.07157 0.00000
|
|
120 11D-1 -0.16458 0.00000 -0.17397 0.00000 0.05014
|
|
121 11D+2 0.14178 0.00000 0.06643 0.00000 -0.03019
|
|
122 11D-2 0.00000 -0.14337 0.00000 0.21055 0.00000
|
|
123 12D 0 -0.53188 0.00000 -0.99113 0.00000 0.79700
|
|
124 12D+1 0.00000 -0.19503 0.00000 0.42257 0.00000
|
|
125 12D-1 1.21579 0.00000 0.51394 0.00000 0.42137
|
|
126 12D+2 -0.46603 0.00000 -0.52370 0.00000 0.89809
|
|
127 12D-2 0.00000 0.65722 0.00000 -1.09920 0.00000
|
|
128 13F 0 -0.00618 0.00000 0.00537 0.00000 0.00017
|
|
129 13F+1 0.00000 -0.00392 0.00000 -0.00240 0.00000
|
|
130 13F-1 -0.00824 0.00000 0.00128 0.00000 0.00364
|
|
131 13F+2 -0.00113 0.00000 -0.00316 0.00000 0.00462
|
|
132 13F-2 0.00000 -0.00849 0.00000 0.00713 0.00000
|
|
133 13F+3 0.00000 0.00368 0.00000 -0.00246 0.00000
|
|
134 13F-3 0.00821 0.00000 -0.00605 0.00000 0.00036
|
|
135 14F 0 0.03700 0.00000 -0.05267 0.00000 0.03847
|
|
136 14F+1 0.00000 0.01707 0.00000 0.02230 0.00000
|
|
137 14F-1 0.08933 0.00000 0.00546 0.00000 -0.04874
|
|
138 14F+2 0.02921 0.00000 -0.00406 0.00000 0.01501
|
|
139 14F-2 0.00000 0.05060 0.00000 -0.06907 0.00000
|
|
140 14F+3 0.00000 -0.02473 0.00000 -0.00143 0.00000
|
|
141 14F-3 -0.04579 0.00000 0.06056 0.00000 -0.04305
|
|
142 15G 0 0.00350 0.00000 0.00306 0.00000 -0.00055
|
|
143 15G+1 0.00000 -0.00012 0.00000 -0.00091 0.00000
|
|
144 15G-1 0.00109 0.00000 0.00697 0.00000 -0.00640
|
|
145 15G+2 0.00498 0.00000 0.00578 0.00000 -0.00219
|
|
146 15G-2 0.00000 0.00241 0.00000 -0.00432 0.00000
|
|
147 15G+3 0.00000 0.00386 0.00000 -0.00676 0.00000
|
|
148 15G-3 -0.00087 0.00000 0.00170 0.00000 -0.00388
|
|
149 15G+4 0.00040 0.00000 0.00331 0.00000 -0.00255
|
|
150 15G-4 0.00000 -0.00062 0.00000 0.00482 0.00000
|
|
151 3 H 1S -0.00543 -0.00611 0.00353 0.00000 -0.01604
|
|
152 2S 0.19321 -0.07840 0.04526 0.00000 0.30718
|
|
153 3S -1.35146 0.13748 -0.07938 0.00000 -3.85094
|
|
154 4S -2.72233 -1.73219 1.00008 0.00000 -8.56359
|
|
155 5S -0.33049 0.10717 -0.06187 0.00000 -0.57665
|
|
156 6PX -0.01689 0.00832 0.00512 0.00278 0.00872
|
|
157 6PY 0.00975 0.00512 0.01423 0.00482 -0.00503
|
|
158 6PZ -0.01802 0.00430 -0.00248 0.00000 0.00582
|
|
159 7PX 0.06138 -0.03465 -0.02986 -0.01533 -0.08096
|
|
160 7PY -0.03544 -0.02986 -0.06913 -0.02655 0.04674
|
|
161 7PZ 0.09881 -0.03408 0.01968 0.00000 -0.00659
|
|
162 8PX -0.11560 0.06198 0.24519 0.08422 0.96678
|
|
163 8PY 0.06674 0.24519 0.34510 0.14587 -0.55817
|
|
164 8PZ -0.51673 0.33457 -0.19317 0.00000 -0.46773
|
|
165 9PX 0.62357 -0.27593 -0.43001 -0.43923 3.53078
|
|
166 9PY -0.36002 -0.43001 -0.77246 -0.76076 -2.03850
|
|
167 9PZ -2.17402 -0.78425 0.45278 0.00000 -1.10223
|
|
168 10D 0 -0.01248 -0.03623 0.02092 0.00000 0.01819
|
|
169 10D+1 0.02687 0.02220 -0.01801 -0.00617 -0.00369
|
|
170 10D-1 -0.01551 -0.01801 0.00141 -0.01069 0.00213
|
|
171 10D+2 0.01392 0.01817 0.01775 0.03585 -0.00426
|
|
172 10D-2 -0.02411 -0.00323 0.01817 0.02070 0.00738
|
|
173 11D 0 0.07548 0.18562 -0.10717 0.00000 -0.09997
|
|
174 11D+1 -0.14253 -0.11780 0.09730 0.03579 0.04342
|
|
175 11D-1 0.08229 0.09730 -0.00545 0.06198 -0.02507
|
|
176 11D+2 -0.07089 -0.09085 -0.09092 -0.18235 0.01509
|
|
177 11D-2 0.12279 0.01398 -0.09085 -0.10528 -0.02614
|
|
178 12D 0 -0.53188 -0.85834 0.49556 0.00000 0.79700
|
|
179 12D+1 1.05291 0.33670 -0.30699 -0.21129 0.36491
|
|
180 12D-1 -0.60790 -0.30699 -0.01779 -0.36596 -0.21068
|
|
181 12D+2 0.23302 0.51135 0.36199 0.95193 -0.44905
|
|
182 12D-2 -0.40360 -0.22847 0.51135 0.54960 0.77777
|
|
183 13F 0 -0.00618 0.00465 -0.00269 0.00000 0.00017
|
|
184 13F+1 -0.00714 -0.00002 -0.00225 0.00120 0.00315
|
|
185 13F-1 0.00412 -0.00225 -0.00262 0.00208 -0.00182
|
|
186 13F+2 0.00056 -0.00231 -0.00716 -0.00618 -0.00231
|
|
187 13F-2 -0.00098 -0.00449 -0.00231 -0.00357 0.00400
|
|
188 13F+3 0.00000 -0.00184 -0.00319 -0.00246 0.00000
|
|
189 13F-3 0.00821 -0.00524 0.00302 0.00000 0.00036
|
|
190 14F 0 0.03700 -0.04561 0.02633 0.00000 0.03847
|
|
191 14F+1 0.07737 0.00836 0.00503 -0.01115 -0.04221
|
|
192 14F-1 -0.04467 0.00503 0.01417 -0.01931 0.02437
|
|
193 14F+2 -0.01461 0.02367 0.03693 0.05982 -0.00751
|
|
194 14F-2 0.02530 0.00961 0.02367 0.03454 0.01300
|
|
195 14F+3 0.00000 0.01237 0.02142 -0.00143 0.00000
|
|
196 14F-3 -0.04579 0.05245 -0.03028 0.00000 -0.04305
|
|
197 15G 0 0.00350 0.00265 -0.00153 0.00000 -0.00055
|
|
198 15G+1 0.00095 0.00520 -0.00307 0.00045 -0.00554
|
|
199 15G-1 -0.00055 -0.00307 0.00165 0.00079 0.00320
|
|
200 15G+2 -0.00249 -0.00146 0.00325 0.00374 0.00109
|
|
201 15G-2 0.00431 0.00493 -0.00146 0.00216 -0.00189
|
|
202 15G+3 0.00000 -0.00193 -0.00335 -0.00676 0.00000
|
|
203 15G-3 -0.00087 0.00147 -0.00085 0.00000 -0.00388
|
|
204 15G+4 -0.00020 -0.00117 0.00129 0.00418 0.00127
|
|
205 15G-4 -0.00035 -0.00264 0.00117 -0.00241 0.00221
|
|
206 4 H 1S -0.00543 0.00611 0.00353 0.00000 -0.01604
|
|
207 2S 0.19321 0.07840 0.04526 0.00000 0.30718
|
|
208 3S -1.35146 -0.13748 -0.07938 0.00000 -3.85094
|
|
209 4S -2.72233 1.73219 1.00008 0.00000 -8.56359
|
|
210 5S -0.33049 -0.10717 -0.06187 0.00000 -0.57665
|
|
211 6PX 0.01689 0.00832 -0.00512 0.00278 -0.00872
|
|
212 6PY 0.00975 -0.00512 0.01423 -0.00482 -0.00503
|
|
213 6PZ -0.01802 -0.00430 -0.00248 0.00000 0.00582
|
|
214 7PX -0.06138 -0.03465 0.02986 -0.01533 0.08096
|
|
215 7PY -0.03544 0.02986 -0.06913 0.02655 0.04674
|
|
216 7PZ 0.09881 0.03408 0.01968 0.00000 -0.00659
|
|
217 8PX 0.11560 0.06198 -0.24519 0.08422 -0.96678
|
|
218 8PY 0.06674 -0.24519 0.34510 -0.14587 -0.55817
|
|
219 8PZ -0.51673 -0.33457 -0.19317 0.00000 -0.46773
|
|
220 9PX -0.62357 -0.27593 0.43001 -0.43923 -3.53078
|
|
221 9PY -0.36002 0.43001 -0.77246 0.76076 -2.03850
|
|
222 9PZ -2.17402 0.78425 0.45278 0.00000 -1.10223
|
|
223 10D 0 -0.01248 0.03623 0.02092 0.00000 0.01819
|
|
224 10D+1 -0.02687 0.02220 0.01801 -0.00617 0.00369
|
|
225 10D-1 -0.01551 0.01801 0.00141 0.01069 0.00213
|
|
226 10D+2 0.01392 -0.01817 0.01775 -0.03585 -0.00426
|
|
227 10D-2 0.02411 -0.00323 -0.01817 0.02070 -0.00738
|
|
228 11D 0 0.07548 -0.18562 -0.10717 0.00000 -0.09997
|
|
229 11D+1 0.14253 -0.11780 -0.09730 0.03579 -0.04342
|
|
230 11D-1 0.08229 -0.09730 -0.00545 -0.06198 -0.02507
|
|
231 11D+2 -0.07089 0.09085 -0.09092 0.18235 0.01509
|
|
232 11D-2 -0.12279 0.01398 0.09085 -0.10528 0.02614
|
|
233 12D 0 -0.53188 0.85834 0.49556 0.00000 0.79700
|
|
234 12D+1 -1.05291 0.33670 0.30699 -0.21129 -0.36491
|
|
235 12D-1 -0.60790 0.30699 -0.01779 0.36596 -0.21068
|
|
236 12D+2 0.23302 -0.51135 0.36199 -0.95193 -0.44905
|
|
237 12D-2 0.40360 -0.22847 -0.51135 0.54960 -0.77777
|
|
238 13F 0 -0.00618 -0.00465 -0.00269 0.00000 0.00017
|
|
239 13F+1 0.00714 -0.00002 0.00225 0.00120 -0.00315
|
|
240 13F-1 0.00412 0.00225 -0.00262 -0.00208 -0.00182
|
|
241 13F+2 0.00056 0.00231 -0.00716 0.00618 -0.00231
|
|
242 13F-2 0.00098 -0.00449 0.00231 -0.00357 -0.00400
|
|
243 13F+3 0.00000 -0.00184 0.00319 -0.00246 0.00000
|
|
244 13F-3 0.00821 0.00524 0.00302 0.00000 0.00036
|
|
245 14F 0 0.03700 0.04561 0.02633 0.00000 0.03847
|
|
246 14F+1 -0.07737 0.00836 -0.00503 -0.01115 0.04221
|
|
247 14F-1 -0.04467 -0.00503 0.01417 0.01931 0.02437
|
|
248 14F+2 -0.01461 -0.02367 0.03693 -0.05982 -0.00751
|
|
249 14F-2 -0.02530 0.00961 -0.02367 0.03454 -0.01300
|
|
250 14F+3 0.00000 0.01237 -0.02142 -0.00143 0.00000
|
|
251 14F-3 -0.04579 -0.05245 -0.03028 0.00000 -0.04305
|
|
252 15G 0 0.00350 -0.00265 -0.00153 0.00000 -0.00055
|
|
253 15G+1 -0.00095 0.00520 0.00307 0.00045 0.00554
|
|
254 15G-1 -0.00055 0.00307 0.00165 -0.00079 0.00320
|
|
255 15G+2 -0.00249 0.00146 0.00325 -0.00374 0.00109
|
|
256 15G-2 -0.00431 0.00493 0.00146 0.00216 0.00189
|
|
257 15G+3 0.00000 -0.00193 0.00335 -0.00676 0.00000
|
|
258 15G-3 -0.00087 -0.00147 -0.00085 0.00000 -0.00388
|
|
259 15G+4 -0.00020 0.00117 0.00129 -0.00418 0.00127
|
|
260 15G-4 0.00035 -0.00264 -0.00117 -0.00241 -0.00221
|
|
81 82 83 84 85
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.42123 2.42123 2.48295 2.53363 2.53363
|
|
1 1 P 1S 0.00000 0.00000 -0.01064 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00945 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.18708 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.19347 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 5.97013 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -5.13292 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 3.58475 0.00000 0.00000
|
|
8 8PX 0.00000 -0.03372 0.00000 0.00000 0.01793
|
|
9 8PY -0.03372 0.00000 0.00000 0.01793 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.09683 0.00000 0.00000
|
|
11 9PX 0.00000 0.00283 0.00000 0.00000 0.11915
|
|
12 9PY 0.00283 0.00000 0.00000 0.11915 0.00000
|
|
13 9PZ 0.00000 0.00000 0.10093 0.00000 0.00000
|
|
14 10PX 0.00000 -0.17383 0.00000 0.00000 0.62817
|
|
15 10PY -0.17383 0.00000 0.00000 0.62817 0.00000
|
|
16 10PZ 0.00000 0.00000 0.11479 0.00000 0.00000
|
|
17 11PX 0.00000 0.82330 0.00000 0.00000 -2.22344
|
|
18 11PY 0.82330 0.00000 0.00000 -2.22344 0.00000
|
|
19 11PZ 0.00000 0.00000 -0.93391 0.00000 0.00000
|
|
20 12PX 0.00000 6.33373 0.00000 0.00000 -5.89039
|
|
21 12PY 6.33373 0.00000 0.00000 -5.89039 0.00000
|
|
22 12PZ 0.00000 0.00000 2.73353 0.00000 0.00000
|
|
23 13PX 0.00000 0.11358 0.00000 0.00000 -0.47206
|
|
24 13PY 0.11358 0.00000 0.00000 -0.47206 0.00000
|
|
25 13PZ 0.00000 0.00000 -1.09025 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.54577 0.00000 0.00000
|
|
27 14D+1 0.00000 -2.65826 0.00000 0.00000 1.54937
|
|
28 14D-1 -2.65826 0.00000 0.00000 1.54937 0.00000
|
|
29 14D+2 -0.39307 0.00000 0.00000 3.24505 0.00000
|
|
30 14D-2 0.00000 -0.39307 0.00000 0.00000 3.24505
|
|
31 15D 0 0.00000 0.00000 -0.16764 0.00000 0.00000
|
|
32 15D+1 0.00000 -1.34462 0.00000 0.00000 2.12784
|
|
33 15D-1 -1.34462 0.00000 0.00000 2.12784 0.00000
|
|
34 15D+2 0.10071 0.00000 0.00000 1.73310 0.00000
|
|
35 15D-2 0.00000 0.10071 0.00000 0.00000 1.73310
|
|
36 16D 0 0.00000 0.00000 0.05766 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.19893 0.00000 0.00000 -0.31623
|
|
38 16D-1 -0.19893 0.00000 0.00000 -0.31623 0.00000
|
|
39 16D+2 0.32262 0.00000 0.00000 0.02671 0.00000
|
|
40 16D-2 0.00000 0.32262 0.00000 0.00000 0.02671
|
|
41 17D 0 0.00000 0.00000 0.00278 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.07087 0.00000 0.00000 0.00285
|
|
43 17D-1 -0.07087 0.00000 0.00000 0.00285 0.00000
|
|
44 17D+2 0.07149 0.00000 0.00000 0.04156 0.00000
|
|
45 17D-2 0.00000 0.07149 0.00000 0.00000 0.04156
|
|
46 18F 0 0.00000 0.00000 -0.22842 0.00000 0.00000
|
|
47 18F+1 0.00000 0.27613 0.00000 0.00000 0.63628
|
|
48 18F-1 0.27613 0.00000 0.00000 0.63628 0.00000
|
|
49 18F+2 0.41909 0.00000 0.00000 -2.03448 0.00000
|
|
50 18F-2 0.00000 0.41909 0.00000 0.00000 -2.03448
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.48395 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -1.47147 0.00000 0.00000
|
|
54 19F+1 0.00000 0.80414 0.00000 0.00000 -0.68727
|
|
55 19F-1 0.80414 0.00000 0.00000 -0.68727 0.00000
|
|
56 19F+2 -0.99247 0.00000 0.00000 -1.04355 0.00000
|
|
57 19F-2 0.00000 -0.99247 0.00000 0.00000 -1.04355
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 1.39394 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.24476 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.08973 0.00000 0.00000 0.05224
|
|
62 20F-1 -0.08973 0.00000 0.00000 0.05224 0.00000
|
|
63 20F+2 0.15864 0.00000 0.00000 0.05149 0.00000
|
|
64 20F-2 0.00000 0.15864 0.00000 0.00000 0.05149
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.24866 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 1.21296 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.13478 0.00000 0.00000 -0.73555
|
|
69 21G-1 -0.13478 0.00000 0.00000 -0.73555 0.00000
|
|
70 21G+2 -0.26935 0.00000 0.00000 1.65913 0.00000
|
|
71 21G-2 0.00000 -0.26935 0.00000 0.00000 1.65913
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.51795 0.00000 0.00000
|
|
74 21G+4 0.79653 0.00000 0.00000 -0.15337 0.00000
|
|
75 21G-4 0.00000 -0.79653 0.00000 0.00000 0.15337
|
|
76 22G 0 0.00000 0.00000 -0.07853 0.00000 0.00000
|
|
77 22G+1 0.00000 0.02530 0.00000 0.00000 0.07218
|
|
78 22G-1 0.02530 0.00000 0.00000 0.07218 0.00000
|
|
79 22G+2 0.03957 0.00000 0.00000 -0.11551 0.00000
|
|
80 22G-2 0.00000 0.03957 0.00000 0.00000 -0.11551
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.07279 0.00000 0.00000
|
|
83 22G+4 -0.07504 0.00000 0.00000 -0.00862 0.00000
|
|
84 22G-4 0.00000 0.07504 0.00000 0.00000 0.00862
|
|
85 23H 0 0.00000 0.00000 -0.03297 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.01495 0.00000 0.00000 0.04959
|
|
87 23H-1 -0.01495 0.00000 0.00000 0.04959 0.00000
|
|
88 23H+2 0.04746 0.00000 0.00000 -0.06036 0.00000
|
|
89 23H-2 0.00000 0.04746 0.00000 0.00000 -0.06036
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.21808 0.00000 0.00000
|
|
92 23H+4 -0.08438 0.00000 0.00000 -0.00501 0.00000
|
|
93 23H-4 0.00000 0.08438 0.00000 0.00000 0.00501
|
|
94 23H+5 0.00000 0.06632 0.00000 0.00000 0.02753
|
|
95 23H-5 -0.06632 0.00000 0.00000 -0.02753 0.00000
|
|
96 2 H 1S -0.01132 0.00000 0.00046 0.01383 0.00000
|
|
97 2S -0.09226 0.00000 -0.11470 -0.49847 0.00000
|
|
98 3S -0.43821 0.00000 2.73598 3.09150 0.00000
|
|
99 4S -6.28862 0.00000 -1.69251 7.81236 0.00000
|
|
100 5S 0.55326 0.00000 -0.57931 0.15043 0.00000
|
|
101 6PX 0.00000 -0.04077 0.00000 0.00000 -0.02716
|
|
102 6PY 0.02678 0.00000 -0.01393 -0.00026 0.00000
|
|
103 6PZ 0.01336 0.00000 0.00121 -0.00450 0.00000
|
|
104 7PX 0.00000 0.20014 0.00000 0.00000 0.13384
|
|
105 7PY -0.13408 0.00000 0.09486 0.06242 0.00000
|
|
106 7PZ -0.06240 0.00000 -0.02387 -0.00424 0.00000
|
|
107 8PX 0.00000 -0.95985 0.00000 0.00000 -0.70357
|
|
108 8PY 0.65387 0.00000 -1.33332 -0.81651 0.00000
|
|
109 8PZ 0.29681 0.00000 0.63453 0.21062 0.00000
|
|
110 9PX 0.00000 -1.10107 0.00000 0.00000 -1.35634
|
|
111 9PY 2.20898 0.00000 0.94613 -3.59533 0.00000
|
|
112 9PZ -1.30896 0.00000 -1.20986 2.56725 0.00000
|
|
113 10D 0 0.00318 0.00000 -0.01029 -0.00148 0.00000
|
|
114 10D+1 0.00000 -0.01824 0.00000 0.00000 0.02420
|
|
115 10D-1 0.00960 0.00000 0.02855 -0.00784 0.00000
|
|
116 10D+2 0.01626 0.00000 0.03895 0.00216 0.00000
|
|
117 10D-2 0.00000 0.02763 0.00000 0.00000 0.03058
|
|
118 11D 0 -0.01959 0.00000 0.04985 0.00959 0.00000
|
|
119 11D+1 0.00000 0.10138 0.00000 0.00000 -0.12629
|
|
120 11D-1 -0.05261 0.00000 -0.19730 0.04020 0.00000
|
|
121 11D+2 -0.09274 0.00000 -0.23771 -0.01048 0.00000
|
|
122 11D-2 0.00000 -0.15063 0.00000 0.00000 -0.17027
|
|
123 12D 0 0.18214 0.00000 -0.39287 -0.50024 0.00000
|
|
124 12D+1 0.00000 -0.77752 0.00000 0.00000 0.50578
|
|
125 12D-1 0.39688 0.00000 0.56413 -1.08221 0.00000
|
|
126 12D+2 0.71749 0.00000 0.73129 -1.00904 0.00000
|
|
127 12D-2 0.00000 1.00937 0.00000 0.00000 1.20066
|
|
128 13F 0 -0.00021 0.00000 -0.00658 0.00658 0.00000
|
|
129 13F+1 0.00000 0.00077 0.00000 0.00000 -0.00476
|
|
130 13F-1 -0.00075 0.00000 -0.00629 -0.00027 0.00000
|
|
131 13F+2 -0.00242 0.00000 -0.01642 0.00682 0.00000
|
|
132 13F-2 0.00000 -0.00368 0.00000 0.00000 0.00100
|
|
133 13F+3 0.00000 0.00161 0.00000 0.00000 -0.01026
|
|
134 13F-3 0.00130 0.00000 0.00663 -0.00743 0.00000
|
|
135 14F 0 0.00770 0.00000 0.00920 -0.09755 0.00000
|
|
136 14F+1 0.00000 -0.02280 0.00000 0.00000 0.05046
|
|
137 14F-1 -0.01266 0.00000 0.04090 0.02466 0.00000
|
|
138 14F+2 0.03189 0.00000 0.06648 -0.10352 0.00000
|
|
139 14F-2 0.00000 0.07306 0.00000 0.00000 0.00105
|
|
140 14F+3 0.00000 0.02889 0.00000 0.00000 0.10058
|
|
141 14F-3 -0.04113 0.00000 -0.01620 0.09827 0.00000
|
|
142 15G 0 -0.00113 0.00000 0.00108 -0.00317 0.00000
|
|
143 15G+1 0.00000 -0.00084 0.00000 0.00000 0.00096
|
|
144 15G-1 -0.00039 0.00000 0.00121 0.00723 0.00000
|
|
145 15G+2 0.00078 0.00000 0.00226 -0.00009 0.00000
|
|
146 15G-2 0.00000 0.00370 0.00000 0.00000 -0.00719
|
|
147 15G+3 0.00000 0.00482 0.00000 0.00000 -0.00223
|
|
148 15G-3 -0.00479 0.00000 -0.00144 0.00320 0.00000
|
|
149 15G+4 -0.00326 0.00000 -0.00339 0.00390 0.00000
|
|
150 15G-4 0.00000 -0.00366 0.00000 0.00000 -0.00487
|
|
151 3 H 1S 0.00566 -0.00981 0.00046 -0.00691 0.01197
|
|
152 2S 0.04613 -0.07990 -0.11470 0.24923 -0.43169
|
|
153 3S 0.21910 -0.37950 2.73598 -1.54575 2.67731
|
|
154 4S 3.14431 -5.44610 -1.69251 -3.90618 6.76571
|
|
155 5S -0.27663 0.47913 -0.57931 -0.07522 0.13028
|
|
156 6PX -0.02925 0.00989 -0.01207 -0.01165 -0.00698
|
|
157 6PY -0.02388 -0.02925 0.00697 -0.02043 -0.01165
|
|
158 6PZ -0.00668 0.01157 0.00121 0.00225 -0.00390
|
|
159 7PX 0.14472 -0.05052 0.08215 0.03092 0.08028
|
|
160 7PY 0.11658 0.14472 -0.04743 0.11598 0.03092
|
|
161 7PZ 0.03120 -0.05404 -0.02387 0.00212 -0.00367
|
|
162 8PX -0.69876 0.25044 -1.15469 0.04891 -0.78828
|
|
163 8PY -0.55642 -0.69876 0.66666 -0.73180 0.04891
|
|
164 8PZ -0.14840 0.25704 0.63453 -0.10531 0.18240
|
|
165 9PX -1.43329 1.38147 0.81937 0.96951 -3.03558
|
|
166 9PY -0.27356 -1.43329 -0.47306 -1.91608 0.96951
|
|
167 9PZ 0.65448 -1.13360 -1.20986 -1.28363 2.22331
|
|
168 10D 0 -0.00159 0.00276 -0.01029 0.00074 -0.00128
|
|
169 10D+1 -0.01205 0.00264 0.02472 0.01387 0.00017
|
|
170 10D-1 -0.01128 -0.01205 -0.01427 0.01619 0.01387
|
|
171 10D+2 0.02479 0.00492 -0.01948 0.02348 0.01231
|
|
172 10D-2 0.00492 0.01910 0.03373 0.01231 0.00926
|
|
173 11D 0 0.00980 -0.01697 0.04985 -0.00480 0.00831
|
|
174 11D+1 0.06668 -0.01411 -0.17087 -0.07209 -0.00142
|
|
175 11D-1 0.06288 0.06668 0.09865 -0.08467 -0.07209
|
|
176 11D+2 -0.13616 -0.02507 0.11886 -0.13032 -0.06919
|
|
177 11D-2 -0.02507 -0.10721 -0.20586 -0.06919 -0.05043
|
|
178 12D 0 -0.09107 0.15774 -0.39287 0.25012 -0.43322
|
|
179 12D+1 -0.50853 0.10328 0.48855 0.68762 -0.68521
|
|
180 12D-1 -0.48392 -0.50853 -0.28207 0.10878 0.68762
|
|
181 12D+2 0.93640 0.12639 -0.36565 0.64823 0.95683
|
|
182 12D-2 0.12639 0.79046 0.63332 0.95683 -0.45662
|
|
183 13F 0 0.00010 -0.00018 -0.00658 -0.00329 0.00569
|
|
184 13F+1 0.00066 -0.00037 -0.00544 -0.00195 -0.00139
|
|
185 13F-1 0.00039 0.00066 0.00314 -0.00364 -0.00195
|
|
186 13F+2 -0.00336 -0.00055 0.00821 0.00245 -0.00252
|
|
187 13F-2 -0.00055 -0.00273 -0.01422 -0.00252 0.00536
|
|
188 13F+3 -0.00140 -0.00081 0.00000 0.00889 0.00513
|
|
189 13F-3 -0.00065 0.00113 0.00663 0.00372 -0.00644
|
|
190 14F 0 -0.00385 0.00667 0.00920 0.04878 -0.08448
|
|
191 14F+1 -0.00439 -0.01519 0.03542 0.01117 0.03111
|
|
192 14F-1 -0.02026 -0.00439 -0.02045 0.04401 0.01117
|
|
193 14F+2 0.06277 0.01783 -0.03324 -0.02509 0.04528
|
|
194 14F-2 0.01783 0.04218 0.05757 0.04528 -0.07738
|
|
195 14F+3 -0.02502 -0.01444 0.00000 -0.08711 -0.05029
|
|
196 14F-3 0.02056 -0.03562 -0.01620 -0.04914 0.08511
|
|
197 15G 0 0.00056 -0.00098 0.00108 0.00158 -0.00274
|
|
198 15G+1 -0.00020 -0.00050 0.00105 -0.00272 0.00566
|
|
199 15G-1 -0.00073 -0.00020 -0.00061 0.00253 -0.00272
|
|
200 15G+2 0.00297 0.00127 -0.00113 -0.00541 -0.00307
|
|
201 15G-2 0.00127 0.00151 0.00196 -0.00307 -0.00186
|
|
202 15G+3 -0.00418 -0.00241 0.00000 0.00194 0.00112
|
|
203 15G-3 0.00239 -0.00415 -0.00144 -0.00160 0.00277
|
|
204 15G+4 0.00193 0.00300 0.00169 0.00463 0.00042
|
|
205 15G-4 -0.00300 0.00153 0.00293 -0.00042 -0.00414
|
|
206 4 H 1S 0.00566 0.00981 0.00046 -0.00691 -0.01197
|
|
207 2S 0.04613 0.07990 -0.11470 0.24923 0.43169
|
|
208 3S 0.21910 0.37950 2.73598 -1.54575 -2.67731
|
|
209 4S 3.14431 5.44610 -1.69251 -3.90618 -6.76571
|
|
210 5S -0.27663 -0.47913 -0.57931 -0.07522 -0.13028
|
|
211 6PX 0.02925 0.00989 0.01207 0.01165 -0.00698
|
|
212 6PY -0.02388 0.02925 0.00697 -0.02043 0.01165
|
|
213 6PZ -0.00668 -0.01157 0.00121 0.00225 0.00390
|
|
214 7PX -0.14472 -0.05052 -0.08215 -0.03092 0.08028
|
|
215 7PY 0.11658 -0.14472 -0.04743 0.11598 -0.03092
|
|
216 7PZ 0.03120 0.05404 -0.02387 0.00212 0.00367
|
|
217 8PX 0.69876 0.25044 1.15469 -0.04891 -0.78828
|
|
218 8PY -0.55642 0.69876 0.66666 -0.73180 -0.04891
|
|
219 8PZ -0.14840 -0.25704 0.63453 -0.10531 -0.18240
|
|
220 9PX 1.43329 1.38147 -0.81937 -0.96951 -3.03558
|
|
221 9PY -0.27356 1.43329 -0.47306 -1.91608 -0.96951
|
|
222 9PZ 0.65448 1.13360 -1.20986 -1.28363 -2.22331
|
|
223 10D 0 -0.00159 -0.00276 -0.01029 0.00074 0.00128
|
|
224 10D+1 0.01205 0.00264 -0.02472 -0.01387 0.00017
|
|
225 10D-1 -0.01128 0.01205 -0.01427 0.01619 -0.01387
|
|
226 10D+2 0.02479 -0.00492 -0.01948 0.02348 -0.01231
|
|
227 10D-2 -0.00492 0.01910 -0.03373 -0.01231 0.00926
|
|
228 11D 0 0.00980 0.01697 0.04985 -0.00480 -0.00831
|
|
229 11D+1 -0.06668 -0.01411 0.17087 0.07209 -0.00142
|
|
230 11D-1 0.06288 -0.06668 0.09865 -0.08467 0.07209
|
|
231 11D+2 -0.13616 0.02507 0.11886 -0.13032 0.06919
|
|
232 11D-2 0.02507 -0.10721 0.20586 0.06919 -0.05043
|
|
233 12D 0 -0.09107 -0.15774 -0.39287 0.25012 0.43322
|
|
234 12D+1 0.50853 0.10328 -0.48855 -0.68762 -0.68521
|
|
235 12D-1 -0.48392 0.50853 -0.28207 0.10878 -0.68762
|
|
236 12D+2 0.93640 -0.12639 -0.36565 0.64823 -0.95683
|
|
237 12D-2 -0.12639 0.79046 -0.63332 -0.95683 -0.45662
|
|
238 13F 0 0.00010 0.00018 -0.00658 -0.00329 -0.00569
|
|
239 13F+1 -0.00066 -0.00037 0.00544 0.00195 -0.00139
|
|
240 13F-1 0.00039 -0.00066 0.00314 -0.00364 0.00195
|
|
241 13F+2 -0.00336 0.00055 0.00821 0.00245 0.00252
|
|
242 13F-2 0.00055 -0.00273 0.01422 0.00252 0.00536
|
|
243 13F+3 0.00140 -0.00081 0.00000 -0.00889 0.00513
|
|
244 13F-3 -0.00065 -0.00113 0.00663 0.00372 0.00644
|
|
245 14F 0 -0.00385 -0.00667 0.00920 0.04878 0.08448
|
|
246 14F+1 0.00439 -0.01519 -0.03542 -0.01117 0.03111
|
|
247 14F-1 -0.02026 0.00439 -0.02045 0.04401 -0.01117
|
|
248 14F+2 0.06277 -0.01783 -0.03324 -0.02509 -0.04528
|
|
249 14F-2 -0.01783 0.04218 -0.05757 -0.04528 -0.07738
|
|
250 14F+3 0.02502 -0.01444 0.00000 0.08711 -0.05029
|
|
251 14F-3 0.02056 0.03562 -0.01620 -0.04914 -0.08511
|
|
252 15G 0 0.00056 0.00098 0.00108 0.00158 0.00274
|
|
253 15G+1 0.00020 -0.00050 -0.00105 0.00272 0.00566
|
|
254 15G-1 -0.00073 0.00020 -0.00061 0.00253 0.00272
|
|
255 15G+2 0.00297 -0.00127 -0.00113 -0.00541 0.00307
|
|
256 15G-2 -0.00127 0.00151 -0.00196 0.00307 -0.00186
|
|
257 15G+3 0.00418 -0.00241 0.00000 -0.00194 0.00112
|
|
258 15G-3 0.00239 0.00415 -0.00144 -0.00160 -0.00277
|
|
259 15G+4 0.00193 -0.00300 0.00169 0.00463 -0.00042
|
|
260 15G-4 0.00300 0.00153 -0.00293 0.00042 -0.00414
|
|
86 87 88 89 90
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.53563 2.66157 2.68511 2.68511 2.99845
|
|
1 1 P 1S -0.01278 0.03588 0.00000 0.00000 0.00000
|
|
2 2S 0.03892 -0.09005 0.00000 0.00000 0.00000
|
|
3 3S 0.04018 0.08862 0.00000 0.00000 0.00000
|
|
4 4S 1.32450 -1.02159 0.00000 0.00000 0.00000
|
|
5 5S -8.50519 0.26682 0.00000 0.00000 0.00000
|
|
6 6S 12.82103 11.61388 0.00000 0.00000 0.00000
|
|
7 7S 1.48587 0.26844 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.16332 0.00000
|
|
9 8PY 0.00000 0.00000 0.16332 0.00000 0.04301
|
|
10 8PZ 0.05874 0.09689 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.10163 0.00000
|
|
12 9PY 0.00000 0.00000 -0.10163 0.00000 -0.01021
|
|
13 9PZ -0.02648 -0.04354 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.45210 0.00000
|
|
15 10PY 0.00000 0.00000 0.45210 0.00000 0.20729
|
|
16 10PZ 0.02808 0.35500 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 3.75438 0.00000
|
|
18 11PY 0.00000 0.00000 -3.75438 0.00000 -2.17303
|
|
19 11PZ 0.84558 -2.90690 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 6.14791 0.00000
|
|
21 12PY 0.00000 0.00000 -6.14791 0.00000 4.87959
|
|
22 12PZ -5.82393 -3.49495 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.66521 0.00000
|
|
24 13PY 0.00000 0.00000 0.66521 0.00000 0.08078
|
|
25 13PZ 0.16333 -0.08237 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.42654 0.14101 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.58869 0.00000
|
|
28 14D-1 0.00000 0.00000 0.58869 0.00000 -1.19463
|
|
29 14D+2 0.00000 0.00000 0.71827 0.00000 -1.16700
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.71827 0.00000
|
|
31 15D 0 -0.19480 -0.26689 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -3.38851 0.00000
|
|
33 15D-1 0.00000 0.00000 3.38851 0.00000 1.39916
|
|
34 15D+2 0.00000 0.00000 2.46097 0.00000 1.24268
|
|
35 15D-2 0.00000 0.00000 0.00000 -2.46097 0.00000
|
|
36 16D 0 -0.26589 -0.27146 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.47620 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.47620 0.00000 0.14539
|
|
39 16D+2 0.00000 0.00000 -0.01389 0.00000 0.03432
|
|
40 16D-2 0.00000 0.00000 0.00000 0.01389 0.00000
|
|
41 17D 0 -0.05143 -0.04106 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.05038 0.00000
|
|
43 17D-1 0.00000 0.00000 0.05038 0.00000 0.07183
|
|
44 17D+2 0.00000 0.00000 0.07157 0.00000 0.05486
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.07157 0.00000
|
|
46 18F 0 0.58814 -0.45239 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.60401 0.00000
|
|
48 18F-1 0.00000 0.00000 0.60401 0.00000 -0.54525
|
|
49 18F+2 0.00000 0.00000 0.37873 0.00000 0.58730
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.37873 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -1.57925 0.18153 0.00000 0.00000 0.00000
|
|
53 19F 0 1.18461 1.22090 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.33079 0.00000
|
|
55 19F-1 0.00000 0.00000 0.33079 0.00000 -2.19561
|
|
56 19F+2 0.00000 0.00000 -1.43982 0.00000 -2.34312
|
|
57 19F-2 0.00000 0.00000 0.00000 1.43982 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -1.68702 -1.53477 0.00000 0.00000 0.00000
|
|
60 20F 0 -0.19303 -0.10200 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.07145 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.07145 0.00000 0.25325
|
|
63 20F+2 0.00000 0.00000 0.07977 0.00000 0.27720
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.07977 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.26020 0.13315 0.00000 0.00000 0.00000
|
|
67 21G 0 0.04962 0.20190 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.88186 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.88186 0.00000 1.33958
|
|
70 21G+2 0.00000 0.00000 -0.37900 0.00000 1.37794
|
|
71 21G-2 0.00000 0.00000 0.00000 0.37900 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 1.96894 0.35726 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.70145 0.00000 1.25732
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.70145 0.00000
|
|
76 22G 0 -0.09186 -0.07985 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.00399 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00399 0.00000 -0.09987
|
|
79 22G+2 0.00000 0.00000 0.10541 0.00000 -0.05040
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.10541 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.10331 0.07039 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.01835 0.00000 -0.10291
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.01835 0.00000
|
|
85 23H 0 -0.02757 -0.03529 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.08536 0.00000
|
|
87 23H-1 0.00000 0.00000 0.08536 0.00000 0.02229
|
|
88 23H+2 0.00000 0.00000 0.08204 0.00000 -0.11248
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.08204 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.17532 -0.01359 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.14249 0.00000 -0.07864
|
|
93 23H-4 0.00000 0.00000 0.00000 0.14249 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.05665 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.05665 0.00000 -0.01890
|
|
96 2 H 1S -0.00332 -0.01594 0.02456 0.00000 0.01035
|
|
97 2S 0.43276 -0.15979 0.05458 0.00000 -0.10238
|
|
98 3S -4.06547 -0.73471 1.80300 0.00000 0.90695
|
|
99 4S -1.44705 -4.04129 6.72101 0.00000 -1.89919
|
|
100 5S -0.12478 0.37632 -1.21931 0.00000 0.08315
|
|
101 6PX 0.00000 0.00000 0.00000 -0.00409 0.00000
|
|
102 6PY -0.02017 0.02965 -0.03904 0.00000 -0.05703
|
|
103 6PZ -0.01082 -0.03717 0.06449 0.00000 -0.02268
|
|
104 7PX 0.00000 0.00000 0.00000 0.02765 0.00000
|
|
105 7PY 0.05950 -0.16440 0.24235 0.00000 0.32997
|
|
106 7PZ 0.08302 0.19700 -0.36483 0.00000 0.11928
|
|
107 8PX 0.00000 0.00000 0.00000 -0.21185 0.00000
|
|
108 8PY 0.57623 1.01041 -1.76120 0.00000 -2.38232
|
|
109 8PZ -1.00862 -1.16919 2.34877 0.00000 -0.73891
|
|
110 9PX 0.00000 0.00000 0.00000 -0.42389 0.00000
|
|
111 9PY 0.37883 1.85791 -2.33590 0.00000 -0.77678
|
|
112 9PZ -0.23402 -0.85492 2.28346 0.00000 -1.40455
|
|
113 10D 0 -0.01708 -0.00302 0.00036 0.00000 -0.00248
|
|
114 10D+1 0.00000 0.00000 0.00000 -0.00774 0.00000
|
|
115 10D-1 -0.04006 0.01140 -0.00395 0.00000 -0.00692
|
|
116 10D+2 -0.00947 0.01729 0.00070 0.00000 -0.00864
|
|
117 10D-2 0.00000 0.00000 0.00000 -0.00819 0.00000
|
|
118 11D 0 0.09336 0.01620 -0.00998 0.00000 0.03619
|
|
119 11D+1 0.00000 0.00000 0.00000 0.04441 0.00000
|
|
120 11D-1 0.25390 -0.06700 0.01953 0.00000 0.02096
|
|
121 11D+2 0.08669 -0.09624 -0.01225 0.00000 0.05554
|
|
122 11D-2 0.00000 0.00000 0.00000 0.03875 0.00000
|
|
123 12D 0 -0.53856 -0.15665 0.41863 0.00000 -1.59314
|
|
124 12D+1 0.00000 0.00000 0.00000 -0.44207 0.00000
|
|
125 12D-1 -0.59939 0.94113 -1.75652 0.00000 0.01237
|
|
126 12D+2 -0.00616 0.87658 -0.75358 0.00000 -1.48243
|
|
127 12D-2 0.00000 0.00000 0.00000 0.05975 0.00000
|
|
128 13F 0 0.00589 0.00090 -0.00316 0.00000 -0.00044
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00580 0.00000
|
|
130 13F-1 0.00547 -0.00035 0.00295 0.00000 -0.01342
|
|
131 13F+2 0.00812 0.00091 -0.00448 0.00000 -0.00818
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00066 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 -0.00294 0.00000
|
|
134 13F-3 -0.00923 -0.00374 0.00226 0.00000 0.00134
|
|
135 14F 0 -0.03062 0.01276 -0.03825 0.00000 -0.05653
|
|
136 14F+1 0.00000 0.00000 0.00000 -0.04022 0.00000
|
|
137 14F-1 -0.01120 0.04015 -0.11460 0.00000 0.21324
|
|
138 14F+2 -0.02342 0.04409 -0.10545 0.00000 0.02513
|
|
139 14F-2 0.00000 0.00000 0.00000 0.01701 0.00000
|
|
140 14F+3 0.00000 0.00000 0.00000 0.03379 0.00000
|
|
141 14F-3 0.03223 -0.00228 0.04113 0.00000 0.07149
|
|
142 15G 0 -0.00183 0.00241 -0.00542 0.00000 0.00213
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00105 0.00000
|
|
144 15G-1 0.00269 -0.00137 0.00267 0.00000 0.00784
|
|
145 15G+2 -0.00400 0.00293 -0.00764 0.00000 0.00622
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00147 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00343 0.00000
|
|
148 15G-3 0.00198 -0.00475 0.00878 0.00000 -0.00047
|
|
149 15G+4 -0.00274 -0.00410 0.00251 0.00000 0.00576
|
|
150 15G-4 0.00000 0.00000 0.00000 -0.00169 0.00000
|
|
151 3 H 1S -0.00332 -0.01594 -0.01228 -0.02127 -0.00517
|
|
152 2S 0.43276 -0.15979 -0.02729 -0.04727 0.05119
|
|
153 3S -4.06547 -0.73471 -0.90150 -1.56144 -0.45347
|
|
154 4S -1.44705 -4.04129 -3.36051 -5.82057 0.94960
|
|
155 5S -0.12478 0.37632 0.60966 1.05596 -0.04157
|
|
156 6PX -0.01747 0.02568 0.01868 0.02826 0.01119
|
|
157 6PY 0.01009 -0.01482 -0.00669 -0.01868 -0.03765
|
|
158 6PZ -0.01082 -0.03717 -0.03224 -0.05585 0.01134
|
|
159 7PX 0.05153 -0.14238 -0.11691 -0.17485 -0.06745
|
|
160 7PY -0.02975 0.08220 0.03985 0.11691 0.21314
|
|
161 7PZ 0.08302 0.19700 0.18242 0.31595 -0.05964
|
|
162 8PX 0.49903 0.87504 0.85435 1.26794 0.51325
|
|
163 8PY -0.28811 -0.50521 -0.28142 -0.85435 -1.49335
|
|
164 8PZ -1.00862 -1.16919 -1.17438 -2.03409 0.36945
|
|
165 9PX 0.32807 1.60900 1.19502 1.64595 -0.02187
|
|
166 9PY -0.18941 -0.92896 -0.26606 -1.19502 -0.81466
|
|
167 9PZ -0.23402 -0.85492 -1.14173 -1.97753 0.70228
|
|
168 10D 0 -0.01708 -0.00302 -0.00018 -0.00031 0.00124
|
|
169 10D+1 -0.03469 0.00988 0.00506 0.00102 -0.00238
|
|
170 10D-1 0.02003 -0.00570 0.00482 -0.00506 -0.01105
|
|
171 10D+2 0.00474 -0.00865 0.00631 -0.00324 -0.00775
|
|
172 10D-2 -0.00820 0.01498 0.00324 -0.00257 0.00051
|
|
173 11D 0 0.09336 0.01620 0.00499 0.00864 -0.01809
|
|
174 11D+1 0.21988 -0.05803 -0.02769 -0.00355 0.02282
|
|
175 11D-1 -0.12695 0.03350 -0.02842 0.02769 0.06048
|
|
176 11D+2 -0.04335 0.04812 -0.03213 0.01148 0.02989
|
|
177 11D-2 0.07508 -0.08334 -0.01148 0.01888 -0.01481
|
|
178 12D 0 -0.53856 -0.15665 -0.20932 -0.36255 0.79657
|
|
179 12D+1 -0.51909 0.81504 0.95202 1.20687 -0.34196
|
|
180 12D-1 0.29970 -0.47056 -0.10758 -0.95202 -0.57992
|
|
181 12D+2 0.00308 -0.43829 -0.23321 -0.30044 0.34423
|
|
182 12D-2 -0.00533 0.75914 0.30044 0.58012 1.05463
|
|
183 13F 0 0.00589 0.00090 0.00158 0.00273 0.00022
|
|
184 13F+1 0.00474 -0.00030 -0.00379 -0.00076 0.00908
|
|
185 13F-1 -0.00274 0.00017 -0.00361 0.00379 0.00230
|
|
186 13F+2 -0.00406 -0.00045 -0.00161 -0.00165 -0.00006
|
|
187 13F-2 0.00703 0.00079 0.00165 0.00352 0.00469
|
|
188 13F+3 0.00000 0.00000 -0.00255 0.00147 0.01354
|
|
189 13F-3 -0.00923 -0.00374 -0.00113 -0.00195 -0.00067
|
|
190 14F 0 -0.03062 0.01276 0.01913 0.03313 0.02826
|
|
191 14F+1 -0.00970 0.03477 0.06704 0.07590 -0.11556
|
|
192 14F-1 0.00560 -0.02007 0.00151 -0.06704 0.01309
|
|
193 14F+2 0.01171 -0.02204 -0.03912 -0.03830 0.04631
|
|
194 14F-2 -0.02028 0.03818 0.03830 0.08334 0.01223
|
|
195 14F+3 0.00000 0.00000 0.02926 -0.01689 -0.15366
|
|
196 14F-3 0.03223 -0.00228 -0.02056 -0.03562 -0.03575
|
|
197 15G 0 -0.00183 0.00241 0.00271 0.00470 -0.00106
|
|
198 15G+1 0.00233 -0.00118 -0.00161 -0.00174 -0.00287
|
|
199 15G-1 -0.00135 0.00068 -0.00012 0.00161 0.00286
|
|
200 15G+2 0.00200 -0.00146 -0.00302 -0.00267 0.00338
|
|
201 15G-2 -0.00346 0.00254 0.00267 0.00610 -0.00164
|
|
202 15G+3 0.00000 0.00000 0.00297 -0.00172 -0.00504
|
|
203 15G-3 0.00198 -0.00475 -0.00439 -0.00761 0.00023
|
|
204 15G+4 0.00137 0.00205 -0.00064 0.00182 0.00461
|
|
205 15G-4 0.00237 0.00355 0.00182 0.00146 0.00067
|
|
206 4 H 1S -0.00332 -0.01594 -0.01228 0.02127 -0.00517
|
|
207 2S 0.43276 -0.15979 -0.02729 0.04727 0.05119
|
|
208 3S -4.06547 -0.73471 -0.90150 1.56144 -0.45347
|
|
209 4S -1.44705 -4.04129 -3.36051 5.82057 0.94960
|
|
210 5S -0.12478 0.37632 0.60966 -1.05596 -0.04157
|
|
211 6PX 0.01747 -0.02568 -0.01868 0.02826 -0.01119
|
|
212 6PY 0.01009 -0.01482 -0.00669 0.01868 -0.03765
|
|
213 6PZ -0.01082 -0.03717 -0.03224 0.05585 0.01134
|
|
214 7PX -0.05153 0.14238 0.11691 -0.17485 0.06745
|
|
215 7PY -0.02975 0.08220 0.03985 -0.11691 0.21314
|
|
216 7PZ 0.08302 0.19700 0.18242 -0.31595 -0.05964
|
|
217 8PX -0.49903 -0.87504 -0.85435 1.26794 -0.51325
|
|
218 8PY -0.28811 -0.50521 -0.28142 0.85435 -1.49335
|
|
219 8PZ -1.00862 -1.16919 -1.17438 2.03409 0.36945
|
|
220 9PX -0.32807 -1.60900 -1.19502 1.64595 0.02187
|
|
221 9PY -0.18941 -0.92896 -0.26606 1.19502 -0.81466
|
|
222 9PZ -0.23402 -0.85492 -1.14173 1.97753 0.70228
|
|
223 10D 0 -0.01708 -0.00302 -0.00018 0.00031 0.00124
|
|
224 10D+1 0.03469 -0.00988 -0.00506 0.00102 0.00238
|
|
225 10D-1 0.02003 -0.00570 0.00482 0.00506 -0.01105
|
|
226 10D+2 0.00474 -0.00865 0.00631 0.00324 -0.00775
|
|
227 10D-2 0.00820 -0.01498 -0.00324 -0.00257 -0.00051
|
|
228 11D 0 0.09336 0.01620 0.00499 -0.00864 -0.01809
|
|
229 11D+1 -0.21988 0.05803 0.02769 -0.00355 -0.02282
|
|
230 11D-1 -0.12695 0.03350 -0.02842 -0.02769 0.06048
|
|
231 11D+2 -0.04335 0.04812 -0.03213 -0.01148 0.02989
|
|
232 11D-2 -0.07508 0.08334 0.01148 0.01888 0.01481
|
|
233 12D 0 -0.53856 -0.15665 -0.20932 0.36255 0.79657
|
|
234 12D+1 0.51909 -0.81504 -0.95202 1.20687 0.34196
|
|
235 12D-1 0.29970 -0.47056 -0.10758 0.95202 -0.57992
|
|
236 12D+2 0.00308 -0.43829 -0.23321 0.30044 0.34423
|
|
237 12D-2 0.00533 -0.75914 -0.30044 0.58012 -1.05463
|
|
238 13F 0 0.00589 0.00090 0.00158 -0.00273 0.00022
|
|
239 13F+1 -0.00474 0.00030 0.00379 -0.00076 -0.00908
|
|
240 13F-1 -0.00274 0.00017 -0.00361 -0.00379 0.00230
|
|
241 13F+2 -0.00406 -0.00045 -0.00161 0.00165 -0.00006
|
|
242 13F-2 -0.00703 -0.00079 -0.00165 0.00352 -0.00469
|
|
243 13F+3 0.00000 0.00000 0.00255 0.00147 -0.01354
|
|
244 13F-3 -0.00923 -0.00374 -0.00113 0.00195 -0.00067
|
|
245 14F 0 -0.03062 0.01276 0.01913 -0.03313 0.02826
|
|
246 14F+1 0.00970 -0.03477 -0.06704 0.07590 0.11556
|
|
247 14F-1 0.00560 -0.02007 0.00151 0.06704 0.01309
|
|
248 14F+2 0.01171 -0.02204 -0.03912 0.03830 0.04631
|
|
249 14F-2 0.02028 -0.03818 -0.03830 0.08334 -0.01223
|
|
250 14F+3 0.00000 0.00000 -0.02926 -0.01689 0.15366
|
|
251 14F-3 0.03223 -0.00228 -0.02056 0.03562 -0.03575
|
|
252 15G 0 -0.00183 0.00241 0.00271 -0.00470 -0.00106
|
|
253 15G+1 -0.00233 0.00118 0.00161 -0.00174 0.00287
|
|
254 15G-1 -0.00135 0.00068 -0.00012 -0.00161 0.00286
|
|
255 15G+2 0.00200 -0.00146 -0.00302 0.00267 0.00338
|
|
256 15G-2 0.00346 -0.00254 -0.00267 0.00610 0.00164
|
|
257 15G+3 0.00000 0.00000 -0.00297 -0.00172 0.00504
|
|
258 15G-3 0.00198 -0.00475 -0.00439 0.00761 0.00023
|
|
259 15G+4 0.00137 0.00205 -0.00064 -0.00182 0.00461
|
|
260 15G-4 -0.00237 -0.00355 -0.00182 0.00146 -0.00067
|
|
91 92 93 94 95
|
|
(E)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 2.99845 3.14563 3.37570 3.37570 3.46557
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00313
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00567
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.05596
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.28306
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.98275
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 2.77595
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 1.00127
|
|
8 8PX 0.04301 0.00000 0.00000 -0.04133 0.00000
|
|
9 8PY 0.00000 0.00000 -0.04133 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.06728
|
|
11 9PX -0.01021 0.00000 0.00000 0.04162 0.00000
|
|
12 9PY 0.00000 0.00000 0.04162 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.25130
|
|
14 10PX 0.20729 0.00000 0.00000 -0.19172 0.00000
|
|
15 10PY 0.00000 0.00000 -0.19172 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.79255
|
|
17 11PX -2.17303 0.00000 0.00000 0.86691 0.00000
|
|
18 11PY 0.00000 0.00000 0.86691 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.75424
|
|
20 12PX 4.87959 0.00000 0.00000 4.80589 0.00000
|
|
21 12PY 0.00000 0.00000 4.80589 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -2.25615
|
|
23 13PX 0.08078 0.00000 0.00000 -0.21228 0.00000
|
|
24 13PY 0.00000 0.00000 -0.21228 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.11258
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.06064
|
|
27 14D+1 -1.19463 0.00000 0.00000 -1.78216 0.00000
|
|
28 14D-1 0.00000 0.00000 -1.78216 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -0.83989 0.00000 0.00000
|
|
30 14D-2 -1.16700 0.00000 0.00000 -0.83989 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.99866
|
|
32 15D+1 1.39916 0.00000 0.00000 -3.30492 0.00000
|
|
33 15D-1 0.00000 0.00000 -3.30492 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -1.46738 0.00000 0.00000
|
|
35 15D-2 1.24268 0.00000 0.00000 -1.46738 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.44845
|
|
37 16D+1 0.14539 0.00000 0.00000 1.14329 0.00000
|
|
38 16D-1 0.00000 0.00000 1.14329 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.39155 0.00000 0.00000
|
|
40 16D-2 0.03432 0.00000 0.00000 0.39155 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.01597
|
|
42 17D+1 0.07183 0.00000 0.00000 0.04716 0.00000
|
|
43 17D-1 0.00000 0.00000 0.04716 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.03157 0.00000 0.00000
|
|
45 17D-2 0.05486 0.00000 0.00000 0.03157 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.10852
|
|
47 18F+1 -0.54525 0.00000 0.00000 0.61562 0.00000
|
|
48 18F-1 0.00000 0.00000 0.61562 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.65119 0.00000 0.00000
|
|
50 18F-2 0.58730 0.00000 0.00000 0.65119 0.00000
|
|
51 18F+3 0.00000 -1.67845 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.16093
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.31362
|
|
54 19F+1 -2.19561 0.00000 0.00000 0.79576 0.00000
|
|
55 19F-1 0.00000 0.00000 0.79576 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 1.05815 0.00000 0.00000
|
|
57 19F-2 -2.34312 0.00000 0.00000 1.05815 0.00000
|
|
58 19F+3 0.00000 -2.90807 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.34470
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.11243
|
|
61 20F+1 0.25325 0.00000 0.00000 -0.00364 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.00364 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.07844 0.00000 0.00000
|
|
64 20F-2 0.27720 0.00000 0.00000 0.07844 0.00000
|
|
65 20F+3 0.00000 0.26489 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.17397
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.16220
|
|
68 21G+1 1.33958 0.00000 0.00000 0.12645 0.00000
|
|
69 21G-1 0.00000 0.00000 0.12645 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.82572 0.00000 0.00000
|
|
71 21G-2 1.37794 0.00000 0.00000 -0.82572 0.00000
|
|
72 21G+3 0.00000 2.98816 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.71810
|
|
74 21G+4 0.00000 0.00000 0.22864 0.00000 0.00000
|
|
75 21G-4 -1.25732 0.00000 0.00000 -0.22864 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 -0.02468
|
|
77 22G+1 -0.09987 0.00000 0.00000 0.05760 0.00000
|
|
78 22G-1 0.00000 0.00000 0.05760 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00986 0.00000 0.00000
|
|
80 22G-2 -0.05040 0.00000 0.00000 0.00986 0.00000
|
|
81 22G+3 0.00000 -0.18601 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.08391
|
|
83 22G+4 0.00000 0.00000 0.06117 0.00000 0.00000
|
|
84 22G-4 0.10291 0.00000 0.00000 -0.06117 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.09109
|
|
86 23H+1 0.02229 0.00000 0.00000 0.01654 0.00000
|
|
87 23H-1 0.00000 0.00000 0.01654 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.04862 0.00000 0.00000
|
|
89 23H-2 -0.11248 0.00000 0.00000 -0.04862 0.00000
|
|
90 23H+3 0.00000 -0.17384 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.22544
|
|
92 23H+4 0.00000 0.00000 -0.09830 0.00000 0.00000
|
|
93 23H-4 0.07864 0.00000 0.00000 0.09830 0.00000
|
|
94 23H+5 0.01890 0.00000 0.00000 0.05727 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.05727 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 -0.01889 0.00000 -0.00190
|
|
97 2S 0.00000 0.00000 -0.09909 0.00000 0.71886
|
|
98 3S 0.00000 0.00000 -2.89974 0.00000 -0.54612
|
|
99 4S 0.00000 0.00000 -3.80501 0.00000 -0.91305
|
|
100 5S 0.00000 0.00000 0.58912 0.00000 -0.16602
|
|
101 6PX -0.03119 -0.05344 0.00000 0.00446 0.00000
|
|
102 6PY 0.00000 0.00000 0.03239 0.00000 -0.00505
|
|
103 6PZ 0.00000 0.00000 -0.00917 0.00000 0.02022
|
|
104 7PX 0.17420 0.29938 0.00000 -0.02322 0.00000
|
|
105 7PY 0.00000 0.00000 -0.25194 0.00000 0.03803
|
|
106 7PZ 0.00000 0.00000 0.10080 0.00000 -0.11343
|
|
107 8PX -1.19703 -2.07902 0.00000 0.07642 0.00000
|
|
108 8PY 0.00000 0.00000 1.87774 0.00000 -0.09042
|
|
109 8PZ 0.00000 0.00000 -0.65302 0.00000 0.51898
|
|
110 9PX -0.82728 -1.54783 0.00000 -0.30650 0.00000
|
|
111 9PY 0.00000 0.00000 1.26772 0.00000 0.78831
|
|
112 9PZ 0.00000 0.00000 -0.08641 0.00000 -0.30588
|
|
113 10D 0 0.00000 0.00000 0.00551 0.00000 0.00988
|
|
114 10D+1 -0.01242 -0.01647 0.00000 0.00675 0.00000
|
|
115 10D-1 0.00000 0.00000 -0.04975 0.00000 0.00831
|
|
116 10D+2 0.00000 0.00000 -0.03667 0.00000 0.00690
|
|
117 10D-2 -0.00746 -0.00711 0.00000 -0.00017 0.00000
|
|
118 11D 0 0.00000 0.00000 -0.03561 0.00000 -0.06472
|
|
119 11D+1 0.07366 0.10419 0.00000 -0.02665 0.00000
|
|
120 11D-1 0.00000 0.00000 0.27269 0.00000 -0.01969
|
|
121 11D+2 0.00000 0.00000 0.19249 0.00000 -0.02886
|
|
122 11D-2 0.02134 0.01105 0.00000 0.00011 0.00000
|
|
123 12D 0 0.00000 0.00000 0.54670 0.00000 0.32719
|
|
124 12D+1 -0.77735 -1.27309 0.00000 -0.09183 0.00000
|
|
125 12D-1 0.00000 0.00000 -0.08991 0.00000 0.01538
|
|
126 12D+2 0.00000 0.00000 0.38022 0.00000 0.11723
|
|
127 12D-2 0.95312 1.39567 0.00000 0.09774 0.00000
|
|
128 13F 0 0.00000 0.00000 0.00110 0.00000 0.03288
|
|
129 13F+1 0.00754 -0.01171 0.00000 -0.01822 0.00000
|
|
130 13F-1 0.00000 0.00000 -0.00316 0.00000 0.02881
|
|
131 13F+2 0.00000 0.00000 -0.04015 0.00000 -0.00392
|
|
132 13F-2 0.00264 -0.00810 0.00000 -0.03501 0.00000
|
|
133 13F+3 -0.01563 -0.00838 0.00000 0.02610 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00557 0.00000 -0.02793
|
|
135 14F 0 0.00000 0.00000 0.06571 0.00000 -0.21698
|
|
136 14F+1 -0.05363 0.07084 0.00000 0.10576 0.00000
|
|
137 14F-1 0.00000 0.00000 0.04070 0.00000 -0.21420
|
|
138 14F+2 0.00000 0.00000 0.39209 0.00000 0.01786
|
|
139 14F-2 0.05337 0.15376 0.00000 0.25702 0.00000
|
|
140 14F+3 0.17743 0.16776 0.00000 -0.16518 0.00000
|
|
141 14F-3 0.00000 0.00000 -0.12876 0.00000 0.18047
|
|
142 15G 0 0.00000 0.00000 0.00090 0.00000 -0.00186
|
|
143 15G+1 0.00120 0.00353 0.00000 0.00064 0.00000
|
|
144 15G-1 0.00000 0.00000 -0.00480 0.00000 -0.00232
|
|
145 15G+2 0.00000 0.00000 0.00098 0.00000 -0.00370
|
|
146 15G-2 0.00243 0.00266 0.00000 0.00306 0.00000
|
|
147 15G+3 0.00581 0.00896 0.00000 0.00498 0.00000
|
|
148 15G-3 0.00000 0.00000 -0.00438 0.00000 -0.00061
|
|
149 15G+4 0.00000 0.00000 -0.00356 0.00000 0.00146
|
|
150 15G-4 -0.00422 -0.00474 0.00000 -0.00117 0.00000
|
|
151 3 H 1S 0.00896 0.00000 0.00944 -0.01636 -0.00190
|
|
152 2S -0.08866 0.00000 0.04954 -0.08581 0.71886
|
|
153 3S 0.78544 0.00000 1.44987 -2.51125 -0.54612
|
|
154 4S -1.64475 0.00000 1.90250 -3.29524 -0.91305
|
|
155 5S 0.07201 0.00000 -0.29456 0.51019 -0.16602
|
|
156 6PX -0.05057 0.02672 -0.01209 0.02541 -0.00437
|
|
157 6PY 0.01119 0.04628 0.01144 -0.01209 0.00253
|
|
158 6PZ -0.01964 0.00000 0.00458 -0.00794 0.02022
|
|
159 7PX 0.29103 -0.14969 0.09904 -0.19476 0.03293
|
|
160 7PY -0.06745 -0.25927 -0.08040 0.09904 -0.01901
|
|
161 7PZ 0.10330 0.00000 -0.05040 0.08729 -0.11343
|
|
162 8PX -2.08600 1.03951 -0.78000 1.42741 -0.07831
|
|
163 8PY 0.51325 1.80048 0.52675 -0.78000 0.04521
|
|
164 8PZ -0.63991 0.00000 0.32651 -0.56553 0.51898
|
|
165 9PX -0.78941 0.77391 -0.68165 0.87417 0.68270
|
|
166 9PY -0.02187 1.34046 0.08706 -0.68165 -0.39415
|
|
167 9PZ -1.21638 0.00000 0.04321 -0.07484 -0.30588
|
|
168 10D 0 -0.00215 0.00000 -0.00275 0.00477 0.00988
|
|
169 10D+1 -0.00830 0.00824 0.02447 -0.03563 0.00720
|
|
170 10D-1 -0.00238 0.01426 -0.00738 0.02447 -0.00416
|
|
171 10D+2 0.00051 0.00616 -0.00930 0.01580 -0.00345
|
|
172 10D-2 -0.00835 0.00355 0.01580 -0.02755 0.00597
|
|
173 11D 0 0.03134 0.00000 0.01781 -0.03084 -0.06472
|
|
174 11D+1 0.03413 -0.05210 -0.12962 0.19786 -0.01705
|
|
175 11D-1 0.02282 -0.09023 0.04818 -0.12962 0.00984
|
|
176 11D+2 -0.01481 -0.00957 0.04820 -0.08330 0.01443
|
|
177 11D-2 0.04699 -0.00552 -0.08330 0.14439 -0.02499
|
|
178 12D 0 -1.37970 0.00000 -0.27335 0.47346 0.32719
|
|
179 12D+1 -0.18506 0.63655 -0.00083 -0.09039 0.01332
|
|
180 12D-1 -0.34196 1.10253 -0.09135 -0.00083 -0.00769
|
|
181 12D+2 1.05463 -1.20869 0.16836 -0.12232 -0.05861
|
|
182 12D-2 -0.87354 -0.69784 -0.12232 0.30960 0.10152
|
|
183 13F 0 -0.00038 0.00000 -0.00055 0.00095 0.03288
|
|
184 13F+1 -0.00818 0.00585 -0.00652 -0.00693 0.02495
|
|
185 13F-1 0.00908 0.01014 -0.01445 -0.00652 -0.01440
|
|
186 13F+2 0.00469 0.00701 -0.03630 0.00223 0.00196
|
|
187 13F-2 -0.00547 0.00405 0.00223 -0.03887 -0.00340
|
|
188 13F+3 0.00782 -0.00838 -0.02260 -0.01305 0.00000
|
|
189 13F-3 0.00116 0.00000 -0.00278 0.00482 -0.02793
|
|
190 14F 0 -0.04895 0.00000 -0.03285 0.05691 -0.21698
|
|
191 14F+1 0.14652 -0.03542 0.02817 0.05696 -0.18550
|
|
192 14F-1 -0.11556 -0.06135 0.08949 0.02817 0.10710
|
|
193 14F+2 0.01223 -0.13316 0.29079 -0.05849 -0.00893
|
|
194 14F-2 0.03219 -0.07688 -0.05849 0.35832 0.01547
|
|
195 14F+3 -0.08871 0.16776 0.14305 0.08259 0.00000
|
|
196 14F-3 0.06191 0.00000 0.06438 -0.11151 0.18047
|
|
197 15G 0 0.00184 0.00000 -0.00045 0.00078 -0.00186
|
|
198 15G+1 0.00618 -0.00176 0.00236 -0.00344 -0.00201
|
|
199 15G-1 -0.00287 -0.00305 -0.00072 0.00236 0.00116
|
|
200 15G+2 -0.00164 -0.00230 0.00254 0.00090 0.00185
|
|
201 15G-2 0.00527 -0.00133 0.00090 0.00150 -0.00320
|
|
202 15G+3 -0.00291 0.00896 -0.00432 -0.00249 0.00000
|
|
203 15G-3 -0.00041 0.00000 0.00219 -0.00379 -0.00061
|
|
204 15G+4 -0.00067 -0.00410 -0.00002 0.00205 -0.00073
|
|
205 15G-4 -0.00537 0.00237 -0.00205 0.00238 -0.00126
|
|
206 4 H 1S -0.00896 0.00000 0.00944 0.01636 -0.00190
|
|
207 2S 0.08866 0.00000 0.04954 0.08581 0.71886
|
|
208 3S -0.78544 0.00000 1.44987 2.51125 -0.54612
|
|
209 4S 1.64475 0.00000 1.90250 3.29524 -0.91305
|
|
210 5S -0.07201 0.00000 -0.29456 -0.51019 -0.16602
|
|
211 6PX -0.05057 0.02672 0.01209 0.02541 0.00437
|
|
212 6PY -0.01119 -0.04628 0.01144 0.01209 0.00253
|
|
213 6PZ 0.01964 0.00000 0.00458 0.00794 0.02022
|
|
214 7PX 0.29103 -0.14969 -0.09904 -0.19476 -0.03293
|
|
215 7PY 0.06745 0.25927 -0.08040 -0.09904 -0.01901
|
|
216 7PZ -0.10330 0.00000 -0.05040 -0.08729 -0.11343
|
|
217 8PX -2.08600 1.03951 0.78000 1.42741 0.07831
|
|
218 8PY -0.51325 -1.80048 0.52675 0.78000 0.04521
|
|
219 8PZ 0.63991 0.00000 0.32651 0.56553 0.51898
|
|
220 9PX -0.78941 0.77391 0.68165 0.87417 -0.68270
|
|
221 9PY 0.02187 -1.34046 0.08706 0.68165 -0.39415
|
|
222 9PZ 1.21638 0.00000 0.04321 0.07484 -0.30588
|
|
223 10D 0 0.00215 0.00000 -0.00275 -0.00477 0.00988
|
|
224 10D+1 -0.00830 0.00824 -0.02447 -0.03563 -0.00720
|
|
225 10D-1 0.00238 -0.01426 -0.00738 -0.02447 -0.00416
|
|
226 10D+2 -0.00051 -0.00616 -0.00930 -0.01580 -0.00345
|
|
227 10D-2 -0.00835 0.00355 -0.01580 -0.02755 -0.00597
|
|
228 11D 0 -0.03134 0.00000 0.01781 0.03084 -0.06472
|
|
229 11D+1 0.03413 -0.05210 0.12962 0.19786 0.01705
|
|
230 11D-1 -0.02282 0.09023 0.04818 0.12962 0.00984
|
|
231 11D+2 0.01481 0.00957 0.04820 0.08330 0.01443
|
|
232 11D-2 0.04699 -0.00552 0.08330 0.14439 0.02499
|
|
233 12D 0 1.37970 0.00000 -0.27335 -0.47346 0.32719
|
|
234 12D+1 -0.18506 0.63655 0.00083 -0.09039 -0.01332
|
|
235 12D-1 0.34196 -1.10253 -0.09135 0.00083 -0.00769
|
|
236 12D+2 -1.05463 1.20869 0.16836 0.12232 -0.05861
|
|
237 12D-2 -0.87354 -0.69784 0.12232 0.30960 -0.10152
|
|
238 13F 0 0.00038 0.00000 -0.00055 -0.00095 0.03288
|
|
239 13F+1 -0.00818 0.00585 0.00652 -0.00693 -0.02495
|
|
240 13F-1 -0.00908 -0.01014 -0.01445 0.00652 -0.01440
|
|
241 13F+2 -0.00469 -0.00701 -0.03630 -0.00223 0.00196
|
|
242 13F-2 -0.00547 0.00405 -0.00223 -0.03887 0.00340
|
|
243 13F+3 0.00782 -0.00838 0.02260 -0.01305 0.00000
|
|
244 13F-3 -0.00116 0.00000 -0.00278 -0.00482 -0.02793
|
|
245 14F 0 0.04895 0.00000 -0.03285 -0.05691 -0.21698
|
|
246 14F+1 0.14652 -0.03542 -0.02817 0.05696 0.18550
|
|
247 14F-1 0.11556 0.06135 0.08949 -0.02817 0.10710
|
|
248 14F+2 -0.01223 0.13316 0.29079 0.05849 -0.00893
|
|
249 14F-2 0.03219 -0.07688 0.05849 0.35832 -0.01547
|
|
250 14F+3 -0.08871 0.16776 -0.14305 0.08259 0.00000
|
|
251 14F-3 -0.06191 0.00000 0.06438 0.11151 0.18047
|
|
252 15G 0 -0.00184 0.00000 -0.00045 -0.00078 -0.00186
|
|
253 15G+1 0.00618 -0.00176 -0.00236 -0.00344 0.00201
|
|
254 15G-1 0.00287 0.00305 -0.00072 -0.00236 0.00116
|
|
255 15G+2 0.00164 0.00230 0.00254 -0.00090 0.00185
|
|
256 15G-2 0.00527 -0.00133 -0.00090 0.00150 0.00320
|
|
257 15G+3 -0.00291 0.00896 0.00432 -0.00249 0.00000
|
|
258 15G-3 0.00041 0.00000 0.00219 0.00379 -0.00061
|
|
259 15G+4 0.00067 0.00410 -0.00002 -0.00205 -0.00073
|
|
260 15G-4 -0.00537 0.00237 0.00205 0.00238 0.00126
|
|
96 97 98 99 100
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.49275 3.49275 3.52415 3.60549 3.60549
|
|
1 1 P 1S 0.00000 0.00000 0.01342 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02109 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.11107 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.26380 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.95006 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 12.77052 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 1.98994 0.00000 0.00000
|
|
8 8PX 0.00000 -0.12473 0.00000 0.00000 -0.04975
|
|
9 8PY -0.12473 0.00000 0.00000 -0.04975 0.00000
|
|
10 8PZ 0.00000 0.00000 0.06419 0.00000 0.00000
|
|
11 9PX 0.00000 0.18607 0.00000 0.00000 0.06312
|
|
12 9PY 0.18607 0.00000 0.00000 0.06312 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.14506 0.00000 0.00000
|
|
14 10PX 0.00000 0.12358 0.00000 0.00000 0.06524
|
|
15 10PY 0.12358 0.00000 0.00000 0.06524 0.00000
|
|
16 10PZ 0.00000 0.00000 -0.31502 0.00000 0.00000
|
|
17 11PX 0.00000 1.34751 0.00000 0.00000 -0.11168
|
|
18 11PY 1.34751 0.00000 0.00000 -0.11168 0.00000
|
|
19 11PZ 0.00000 0.00000 -0.38113 0.00000 0.00000
|
|
20 12PX 0.00000 12.44475 0.00000 0.00000 8.92400
|
|
21 12PY 12.44475 0.00000 0.00000 8.92400 0.00000
|
|
22 12PZ 0.00000 0.00000 -3.63248 0.00000 0.00000
|
|
23 13PX 0.00000 0.24809 0.00000 0.00000 0.45263
|
|
24 13PY 0.24809 0.00000 0.00000 0.45263 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.13734 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.83444 0.00000 0.00000
|
|
27 14D+1 0.00000 -4.33050 0.00000 0.00000 -4.21602
|
|
28 14D-1 -4.33050 0.00000 0.00000 -4.21602 0.00000
|
|
29 14D+2 -3.68721 0.00000 0.00000 -1.42930 0.00000
|
|
30 14D-2 0.00000 -3.68721 0.00000 0.00000 -1.42930
|
|
31 15D 0 0.00000 0.00000 -2.83870 0.00000 0.00000
|
|
32 15D+1 0.00000 -3.34001 0.00000 0.00000 -2.87293
|
|
33 15D-1 -3.34001 0.00000 0.00000 -2.87293 0.00000
|
|
34 15D+2 -4.59223 0.00000 0.00000 0.42787 0.00000
|
|
35 15D-2 0.00000 -4.59223 0.00000 0.00000 0.42787
|
|
36 16D 0 0.00000 0.00000 1.32334 0.00000 0.00000
|
|
37 16D+1 0.00000 0.50678 0.00000 0.00000 0.96712
|
|
38 16D-1 0.50678 0.00000 0.00000 0.96712 0.00000
|
|
39 16D+2 1.38463 0.00000 0.00000 -0.47069 0.00000
|
|
40 16D-2 0.00000 1.38463 0.00000 0.00000 -0.47069
|
|
41 17D 0 0.00000 0.00000 0.04072 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.05297 0.00000 0.00000 0.00075
|
|
43 17D-1 -0.05297 0.00000 0.00000 0.00075 0.00000
|
|
44 17D+2 -0.00591 0.00000 0.00000 -0.04297 0.00000
|
|
45 17D-2 0.00000 -0.00591 0.00000 0.00000 -0.04297
|
|
46 18F 0 0.00000 0.00000 0.64166 0.00000 0.00000
|
|
47 18F+1 0.00000 0.43124 0.00000 0.00000 1.39218
|
|
48 18F-1 0.43124 0.00000 0.00000 1.39218 0.00000
|
|
49 18F+2 1.79115 0.00000 0.00000 0.57937 0.00000
|
|
50 18F-2 0.00000 1.79115 0.00000 0.00000 0.57937
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.90634 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 1.05832 0.00000 0.00000
|
|
54 19F+1 0.00000 0.33224 0.00000 0.00000 0.67864
|
|
55 19F-1 0.33224 0.00000 0.00000 0.67864 0.00000
|
|
56 19F+2 1.99302 0.00000 0.00000 0.32471 0.00000
|
|
57 19F-2 0.00000 1.99302 0.00000 0.00000 0.32471
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.39687 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.12456 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.12313 0.00000 0.00000 -0.07881
|
|
62 20F-1 -0.12313 0.00000 0.00000 -0.07881 0.00000
|
|
63 20F+2 -0.27419 0.00000 0.00000 -0.27999 0.00000
|
|
64 20F-2 0.00000 -0.27419 0.00000 0.00000 -0.27999
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.12749 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.35753 0.00000 0.00000
|
|
68 21G+1 0.00000 0.30983 0.00000 0.00000 -0.32857
|
|
69 21G-1 0.30983 0.00000 0.00000 -0.32857 0.00000
|
|
70 21G+2 -0.43826 0.00000 0.00000 -0.32894 0.00000
|
|
71 21G-2 0.00000 -0.43826 0.00000 0.00000 -0.32894
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.60394 0.00000 0.00000
|
|
74 21G+4 0.01098 0.00000 0.00000 0.20715 0.00000
|
|
75 21G-4 0.00000 -0.01098 0.00000 0.00000 -0.20715
|
|
76 22G 0 0.00000 0.00000 -0.09840 0.00000 0.00000
|
|
77 22G+1 0.00000 0.10638 0.00000 0.00000 0.06352
|
|
78 22G-1 0.10638 0.00000 0.00000 0.06352 0.00000
|
|
79 22G+2 -0.10736 0.00000 0.00000 -0.02470 0.00000
|
|
80 22G-2 0.00000 -0.10736 0.00000 0.00000 -0.02470
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.06170 0.00000 0.00000
|
|
83 22G+4 0.16434 0.00000 0.00000 0.03347 0.00000
|
|
84 22G-4 0.00000 -0.16434 0.00000 0.00000 -0.03347
|
|
85 23H 0 0.00000 0.00000 0.12325 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.20298 0.00000 0.00000 -0.14118
|
|
87 23H-1 -0.20298 0.00000 0.00000 -0.14118 0.00000
|
|
88 23H+2 -0.01184 0.00000 0.00000 0.00608 0.00000
|
|
89 23H-2 0.00000 -0.01184 0.00000 0.00000 0.00608
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.17186 0.00000 0.00000
|
|
92 23H+4 -0.28296 0.00000 0.00000 -0.11534 0.00000
|
|
93 23H-4 0.00000 0.28296 0.00000 0.00000 0.11534
|
|
94 23H+5 0.00000 -0.03523 0.00000 0.00000 -0.15168
|
|
95 23H-5 0.03523 0.00000 0.00000 0.15168 0.00000
|
|
96 2 H 1S -0.02897 0.00000 -0.00786 -0.00968 0.00000
|
|
97 2S 1.61150 0.00000 0.53109 1.22201 0.00000
|
|
98 3S -6.40217 0.00000 -2.31894 -3.84876 0.00000
|
|
99 4S -11.61686 0.00000 -3.37096 -6.93549 0.00000
|
|
100 5S 0.29008 0.00000 -0.07945 -0.05991 0.00000
|
|
101 6PX 0.00000 0.00722 0.00000 0.00000 -0.00870
|
|
102 6PY 0.00809 0.00000 -0.00326 -0.00405 0.00000
|
|
103 6PZ -0.01319 0.00000 -0.01329 0.01283 0.00000
|
|
104 7PX 0.00000 -0.02975 0.00000 0.00000 0.03384
|
|
105 7PY -0.15157 0.00000 -0.01353 -0.01828 0.00000
|
|
106 7PZ 0.13417 0.00000 0.07702 -0.04009 0.00000
|
|
107 8PX 0.00000 0.52962 0.00000 0.00000 -0.35165
|
|
108 8PY 1.87028 0.00000 0.34873 0.97453 0.00000
|
|
109 8PZ -1.33858 0.00000 -0.96291 0.12083 0.00000
|
|
110 9PX 0.00000 0.53512 0.00000 0.00000 -1.38004
|
|
111 9PY 4.49993 0.00000 1.11842 3.03647 0.00000
|
|
112 9PZ -3.11818 0.00000 -1.68465 -0.80093 0.00000
|
|
113 10D 0 -0.01627 0.00000 -0.01499 0.00057 0.00000
|
|
114 10D+1 0.00000 0.00082 0.00000 0.00000 -0.00037
|
|
115 10D-1 -0.03418 0.00000 0.00411 -0.01786 0.00000
|
|
116 10D+2 -0.03211 0.00000 -0.00988 -0.01116 0.00000
|
|
117 10D-2 0.00000 -0.00848 0.00000 0.00000 0.03115
|
|
118 11D 0 0.09673 0.00000 0.10203 -0.01478 0.00000
|
|
119 11D+1 0.00000 -0.01487 0.00000 0.00000 0.01370
|
|
120 11D-1 0.21935 0.00000 -0.01471 0.14018 0.00000
|
|
121 11D+2 0.21102 0.00000 0.07620 0.07913 0.00000
|
|
122 11D-2 0.00000 0.05799 0.00000 0.00000 -0.18829
|
|
123 12D 0 -0.09903 0.00000 -0.75613 0.62486 0.00000
|
|
124 12D+1 0.00000 0.44970 0.00000 0.00000 -0.20453
|
|
125 12D-1 1.05573 0.00000 0.73259 -0.05582 0.00000
|
|
126 12D+2 0.63934 0.00000 -0.09657 0.54938 0.00000
|
|
127 12D-2 0.00000 -0.60711 0.00000 0.00000 0.99742
|
|
128 13F 0 0.01136 0.00000 0.00295 -0.00582 0.00000
|
|
129 13F+1 0.00000 -0.00521 0.00000 0.00000 0.02197
|
|
130 13F-1 0.01451 0.00000 0.00298 -0.00406 0.00000
|
|
131 13F+2 0.00559 0.00000 0.01868 0.03655 0.00000
|
|
132 13F-2 0.00000 -0.00355 0.00000 0.00000 -0.00495
|
|
133 13F+3 0.00000 -0.00173 0.00000 0.00000 0.02370
|
|
134 13F-3 -0.02210 0.00000 0.00076 0.00971 0.00000
|
|
135 14F 0 0.02394 0.00000 -0.00968 0.08514 0.00000
|
|
136 14F+1 0.00000 0.02907 0.00000 0.00000 -0.16540
|
|
137 14F-1 -0.03863 0.00000 0.01512 0.01274 0.00000
|
|
138 14F+2 0.13955 0.00000 -0.08942 -0.18740 0.00000
|
|
139 14F-2 0.00000 0.01644 0.00000 0.00000 0.05674
|
|
140 14F+3 0.00000 -0.00714 0.00000 0.00000 -0.16409
|
|
141 14F-3 0.04829 0.00000 -0.02173 -0.13546 0.00000
|
|
142 15G 0 0.00514 0.00000 0.00402 -0.00122 0.00000
|
|
143 15G+1 0.00000 -0.00056 0.00000 0.00000 0.00153
|
|
144 15G-1 0.00000 0.00000 0.00488 -0.00466 0.00000
|
|
145 15G+2 0.00802 0.00000 0.00666 -0.00330 0.00000
|
|
146 15G-2 0.00000 -0.00099 0.00000 0.00000 0.00192
|
|
147 15G+3 0.00000 -0.00293 0.00000 0.00000 0.00835
|
|
148 15G-3 -0.00519 0.00000 0.00003 -0.00262 0.00000
|
|
149 15G+4 -0.00243 0.00000 0.00087 -0.00376 0.00000
|
|
150 15G-4 0.00000 0.00319 0.00000 0.00000 -0.00737
|
|
151 3 H 1S 0.01449 -0.02509 -0.00786 0.00484 -0.00838
|
|
152 2S -0.80575 1.39560 0.53109 -0.61101 1.05829
|
|
153 3S 3.20108 -5.54444 -2.31894 1.92438 -3.33313
|
|
154 4S 5.80843 -10.06050 -3.37096 3.46775 -6.00631
|
|
155 5S -0.14504 0.25122 -0.07945 0.02995 -0.05188
|
|
156 6PX -0.00038 0.00787 -0.00283 -0.00201 -0.00521
|
|
157 6PY 0.00744 -0.00038 0.00163 -0.00754 -0.00201
|
|
158 6PZ 0.00659 -0.01142 -0.01329 -0.00641 0.01111
|
|
159 7PX 0.05275 -0.12112 -0.01171 0.02257 -0.00525
|
|
160 7PY -0.06021 0.05275 0.00676 0.02081 0.02257
|
|
161 7PZ -0.06709 0.11620 0.07702 0.02005 -0.03472
|
|
162 8PX -0.58052 1.53512 0.30201 -0.57425 0.64298
|
|
163 8PY 0.86479 -0.58052 -0.17437 -0.02011 -0.57425
|
|
164 8PZ 0.66929 -1.15924 -0.96291 -0.06041 0.10464
|
|
165 9PX -1.71681 3.50873 0.96858 -1.91240 1.93234
|
|
166 9PY 1.52632 -1.71681 -0.55921 -0.27591 -1.91240
|
|
167 9PZ 1.55909 -2.70042 -1.68465 0.40047 -0.69363
|
|
168 10D 0 0.00814 -0.01409 -0.01499 -0.00029 0.00050
|
|
169 10D+1 0.01515 -0.02543 0.00356 0.00757 -0.01349
|
|
170 10D-1 -0.00793 0.01515 -0.00206 -0.00474 0.00757
|
|
171 10D+2 -0.01438 0.01023 0.00494 0.02057 0.01832
|
|
172 10D-2 0.01023 -0.02620 -0.00856 0.01832 -0.00058
|
|
173 11D 0 -0.04836 0.08377 0.10203 0.00739 -0.01280
|
|
174 11D+1 -0.10142 0.16080 -0.01274 -0.05477 0.10856
|
|
175 11D-1 0.04369 -0.10142 0.00735 0.04532 -0.05477
|
|
176 11D+2 0.09624 -0.06626 -0.03810 -0.12143 -0.11579
|
|
177 11D-2 -0.06626 0.17276 0.06599 -0.11579 0.01227
|
|
178 12D 0 0.04951 -0.08576 -0.75613 -0.31243 0.54115
|
|
179 12D+1 -0.26242 0.90422 0.63444 -0.06439 -0.09300
|
|
180 12D-1 0.60121 -0.26242 -0.36629 -0.16735 -0.06439
|
|
181 12D+2 -0.29550 -0.53973 0.04829 0.88541 0.19401
|
|
182 12D-2 -0.53973 0.32773 -0.08363 0.19401 0.66139
|
|
183 13F 0 -0.00568 0.00983 0.00295 0.00291 -0.00504
|
|
184 13F+1 -0.00854 0.00958 0.00258 0.01127 0.00245
|
|
185 13F-1 -0.00028 -0.00854 -0.00149 0.01546 0.01127
|
|
186 13F+2 -0.00126 -0.00396 -0.00934 0.00542 -0.01797
|
|
187 13F-2 -0.00396 0.00331 0.01618 -0.01797 0.02618
|
|
188 13F+3 0.00150 0.00087 0.00000 -0.02052 -0.01185
|
|
189 13F-3 0.01105 -0.01914 0.00076 -0.00485 0.00841
|
|
190 14F 0 -0.01197 0.02074 -0.00968 -0.04257 0.07373
|
|
191 14F+1 0.02931 -0.02170 0.01309 -0.07714 -0.03180
|
|
192 14F-1 0.01215 0.02931 -0.00756 -0.12086 -0.07714
|
|
193 14F+2 0.04722 -0.05331 0.04471 -0.00429 0.10572
|
|
194 14F-2 -0.05331 0.10877 -0.07744 0.10572 -0.12636
|
|
195 14F+3 0.00618 0.00357 0.00000 0.14211 0.08205
|
|
196 14F-3 -0.02414 0.04182 -0.02173 0.06773 -0.11731
|
|
197 15G 0 -0.00257 0.00445 0.00402 0.00061 -0.00106
|
|
198 15G+1 -0.00024 -0.00014 0.00423 0.00268 -0.00311
|
|
199 15G-1 -0.00042 -0.00024 -0.00244 -0.00001 0.00268
|
|
200 15G+2 0.00126 -0.00390 -0.00333 0.00061 0.00226
|
|
201 15G-2 -0.00390 0.00577 0.00577 0.00226 -0.00200
|
|
202 15G+3 0.00254 0.00147 0.00000 -0.00723 -0.00417
|
|
203 15G-3 0.00259 -0.00449 0.00003 0.00131 -0.00227
|
|
204 15G+4 -0.00300 -0.00033 -0.00043 0.00459 0.00482
|
|
205 15G-4 0.00033 0.00262 -0.00075 -0.00482 0.00098
|
|
206 4 H 1S 0.01449 0.02509 -0.00786 0.00484 0.00838
|
|
207 2S -0.80575 -1.39560 0.53109 -0.61101 -1.05829
|
|
208 3S 3.20108 5.54444 -2.31894 1.92438 3.33313
|
|
209 4S 5.80843 10.06050 -3.37096 3.46775 6.00631
|
|
210 5S -0.14504 -0.25122 -0.07945 0.02995 0.05188
|
|
211 6PX 0.00038 0.00787 0.00283 0.00201 -0.00521
|
|
212 6PY 0.00744 0.00038 0.00163 -0.00754 0.00201
|
|
213 6PZ 0.00659 0.01142 -0.01329 -0.00641 -0.01111
|
|
214 7PX -0.05275 -0.12112 0.01171 -0.02257 -0.00525
|
|
215 7PY -0.06021 -0.05275 0.00676 0.02081 -0.02257
|
|
216 7PZ -0.06709 -0.11620 0.07702 0.02005 0.03472
|
|
217 8PX 0.58052 1.53512 -0.30201 0.57425 0.64298
|
|
218 8PY 0.86479 0.58052 -0.17437 -0.02011 0.57425
|
|
219 8PZ 0.66929 1.15924 -0.96291 -0.06041 -0.10464
|
|
220 9PX 1.71681 3.50873 -0.96858 1.91240 1.93234
|
|
221 9PY 1.52632 1.71681 -0.55921 -0.27591 1.91240
|
|
222 9PZ 1.55909 2.70042 -1.68465 0.40047 0.69363
|
|
223 10D 0 0.00814 0.01409 -0.01499 -0.00029 -0.00050
|
|
224 10D+1 -0.01515 -0.02543 -0.00356 -0.00757 -0.01349
|
|
225 10D-1 -0.00793 -0.01515 -0.00206 -0.00474 -0.00757
|
|
226 10D+2 -0.01438 -0.01023 0.00494 0.02057 -0.01832
|
|
227 10D-2 -0.01023 -0.02620 0.00856 -0.01832 -0.00058
|
|
228 11D 0 -0.04836 -0.08377 0.10203 0.00739 0.01280
|
|
229 11D+1 0.10142 0.16080 0.01274 0.05477 0.10856
|
|
230 11D-1 0.04369 0.10142 0.00735 0.04532 0.05477
|
|
231 11D+2 0.09624 0.06626 -0.03810 -0.12143 0.11579
|
|
232 11D-2 0.06626 0.17276 -0.06599 0.11579 0.01227
|
|
233 12D 0 0.04951 0.08576 -0.75613 -0.31243 -0.54115
|
|
234 12D+1 0.26242 0.90422 -0.63444 0.06439 -0.09300
|
|
235 12D-1 0.60121 0.26242 -0.36629 -0.16735 0.06439
|
|
236 12D+2 -0.29550 0.53973 0.04829 0.88541 -0.19401
|
|
237 12D-2 0.53973 0.32773 0.08363 -0.19401 0.66139
|
|
238 13F 0 -0.00568 -0.00983 0.00295 0.00291 0.00504
|
|
239 13F+1 0.00854 0.00958 -0.00258 -0.01127 0.00245
|
|
240 13F-1 -0.00028 0.00854 -0.00149 0.01546 -0.01127
|
|
241 13F+2 -0.00126 0.00396 -0.00934 0.00542 0.01797
|
|
242 13F-2 0.00396 0.00331 -0.01618 0.01797 0.02618
|
|
243 13F+3 -0.00150 0.00087 0.00000 0.02052 -0.01185
|
|
244 13F-3 0.01105 0.01914 0.00076 -0.00485 -0.00841
|
|
245 14F 0 -0.01197 -0.02074 -0.00968 -0.04257 -0.07373
|
|
246 14F+1 -0.02931 -0.02170 -0.01309 0.07714 -0.03180
|
|
247 14F-1 0.01215 -0.02931 -0.00756 -0.12086 0.07714
|
|
248 14F+2 0.04722 0.05331 0.04471 -0.00429 -0.10572
|
|
249 14F-2 0.05331 0.10877 0.07744 -0.10572 -0.12636
|
|
250 14F+3 -0.00618 0.00357 0.00000 -0.14211 0.08205
|
|
251 14F-3 -0.02414 -0.04182 -0.02173 0.06773 0.11731
|
|
252 15G 0 -0.00257 -0.00445 0.00402 0.00061 0.00106
|
|
253 15G+1 0.00024 -0.00014 -0.00423 -0.00268 -0.00311
|
|
254 15G-1 -0.00042 0.00024 -0.00244 -0.00001 -0.00268
|
|
255 15G+2 0.00126 0.00390 -0.00333 0.00061 -0.00226
|
|
256 15G-2 0.00390 0.00577 -0.00577 -0.00226 -0.00200
|
|
257 15G+3 -0.00254 0.00147 0.00000 0.00723 -0.00417
|
|
258 15G-3 0.00259 0.00449 0.00003 0.00131 0.00227
|
|
259 15G+4 -0.00300 0.00033 -0.00043 0.00459 -0.00482
|
|
260 15G-4 -0.00033 0.00262 0.00075 0.00482 0.00098
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 3.84614 3.84614 3.87506 3.88045 3.89171
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00814 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.03122 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00326 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.40474 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.13105 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 5.80776 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 1.80106 0.00000
|
|
8 8PX 0.00000 -0.02770 0.00000 0.00000 0.01480
|
|
9 8PY -0.02770 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.02636 0.00000
|
|
11 9PX 0.00000 0.15127 0.00000 0.00000 -0.10651
|
|
12 9PY 0.15127 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.00357 0.00000
|
|
14 10PX 0.00000 0.52625 0.00000 0.00000 -0.41090
|
|
15 10PY 0.52625 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.13531 0.00000
|
|
17 11PX 0.00000 -1.06292 0.00000 0.00000 0.87464
|
|
18 11PY -1.06292 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.91220 0.00000
|
|
20 12PX 0.00000 1.55456 0.00000 0.00000 -0.71694
|
|
21 12PY 1.55456 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -3.50422 0.00000
|
|
23 13PX 0.00000 -0.00508 0.00000 0.00000 -0.01952
|
|
24 13PY -0.00508 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.30967 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 1.03442 0.00000
|
|
27 14D+1 0.00000 -1.03524 0.00000 0.00000 0.32294
|
|
28 14D-1 -1.03524 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 -0.83263 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.83263 0.00000 0.00000 0.79648
|
|
31 15D 0 0.00000 0.00000 0.00000 0.35078 0.00000
|
|
32 15D+1 0.00000 -0.62594 0.00000 0.00000 -0.35170
|
|
33 15D-1 -0.62594 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.20763 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 -0.20763 0.00000 0.00000 0.52498
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.28020 0.00000
|
|
37 16D+1 0.00000 0.42128 0.00000 0.00000 0.04210
|
|
38 16D-1 0.42128 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.18679 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.18679 0.00000 0.00000 -0.38424
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.03511 0.00000
|
|
42 17D+1 0.00000 0.03307 0.00000 0.00000 0.00190
|
|
43 17D-1 0.03307 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.01292 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.01292 0.00000 0.00000 -0.04123
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.59130 0.00000
|
|
47 18F+1 0.00000 0.86034 0.00000 0.00000 0.06336
|
|
48 18F-1 0.86034 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.97421 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.97421 0.00000 0.00000 -0.86426
|
|
51 18F+3 0.00000 0.00000 0.37802 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.52654 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.57918 0.00000
|
|
54 19F+1 0.00000 -0.18463 0.00000 0.00000 0.11667
|
|
55 19F-1 -0.18463 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 -0.06738 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.06738 0.00000 0.00000 0.24366
|
|
58 19F+3 0.00000 0.00000 -0.11155 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -0.42509 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.34048 0.00000
|
|
61 20F+1 0.00000 0.38448 0.00000 0.00000 -0.00634
|
|
62 20F-1 0.38448 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.19815 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.19815 0.00000 0.00000 -0.30170
|
|
65 20F+3 0.00000 0.00000 0.19753 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.31825 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.19629 0.00000
|
|
68 21G+1 0.00000 -0.29528 0.00000 0.00000 -0.03776
|
|
69 21G-1 -0.29528 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 -0.47361 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.47361 0.00000 0.00000 0.31093
|
|
72 21G+3 0.00000 0.00000 0.00844 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.20055 0.00000
|
|
74 21G+4 -0.10955 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.10955 0.00000 0.00000 -0.08177
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.03157 0.00000
|
|
77 22G+1 0.00000 -0.03363 0.00000 0.00000 -0.07788
|
|
78 22G-1 -0.03363 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 -0.02393 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.02393 0.00000 0.00000 0.01791
|
|
81 22G+3 0.00000 0.00000 0.00271 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.08958 0.00000
|
|
83 22G+4 0.08459 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.08459 0.00000 0.00000 -0.08435
|
|
85 23H 0 0.00000 0.00000 0.00000 0.10612 0.00000
|
|
86 23H+1 0.00000 -0.07565 0.00000 0.00000 0.12225
|
|
87 23H-1 -0.07565 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.02062 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.02062 0.00000 0.00000 0.01605
|
|
90 23H+3 0.00000 0.00000 0.04000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.01610 0.00000
|
|
92 23H+4 -0.08914 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.08914 0.00000 0.00000 -0.03790
|
|
94 23H+5 0.00000 -0.13489 0.00000 0.00000 -0.02649
|
|
95 23H-5 0.13489 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.00596 0.00000 0.00000 -0.00151 0.00000
|
|
97 2S -0.22627 0.00000 0.00000 0.74145 0.00000
|
|
98 3S -0.80359 0.00000 0.00000 -1.03550 0.00000
|
|
99 4S -1.25205 0.00000 0.00000 -2.06456 0.00000
|
|
100 5S 0.27979 0.00000 0.00000 -0.24075 0.00000
|
|
101 6PX 0.00000 0.00229 0.00145 0.00000 -0.01348
|
|
102 6PY 0.02288 0.00000 0.00000 -0.01252 0.00000
|
|
103 6PZ 0.00824 0.00000 0.00000 0.00699 0.00000
|
|
104 7PX 0.00000 -0.00994 -0.00453 0.00000 0.05991
|
|
105 7PY -0.14876 0.00000 0.00000 0.07728 0.00000
|
|
106 7PZ -0.01622 0.00000 0.00000 -0.03812 0.00000
|
|
107 8PX 0.00000 0.15785 0.00900 0.00000 -0.32118
|
|
108 8PY 0.56857 0.00000 0.00000 0.15952 0.00000
|
|
109 8PZ 0.19841 0.00000 0.00000 -0.07899 0.00000
|
|
110 9PX 0.00000 0.26350 0.21930 0.00000 -0.41058
|
|
111 9PY 0.06090 0.00000 0.00000 1.69088 0.00000
|
|
112 9PZ 0.45780 0.00000 0.00000 -0.14724 0.00000
|
|
113 10D 0 0.01839 0.00000 0.00000 0.00802 0.00000
|
|
114 10D+1 0.00000 -0.00435 0.00804 0.00000 -0.00886
|
|
115 10D-1 -0.03897 0.00000 0.00000 -0.00866 0.00000
|
|
116 10D+2 0.03111 0.00000 0.00000 0.00405 0.00000
|
|
117 10D-2 0.00000 -0.01486 -0.00955 0.00000 0.03835
|
|
118 11D 0 -0.11273 0.00000 0.00000 -0.04635 0.00000
|
|
119 11D+1 0.00000 0.01696 -0.04287 0.00000 0.05550
|
|
120 11D-1 0.22308 0.00000 0.00000 0.05370 0.00000
|
|
121 11D+2 -0.16229 0.00000 0.00000 -0.02158 0.00000
|
|
122 11D-2 0.00000 0.07561 0.05241 0.00000 -0.22279
|
|
123 12D 0 0.26294 0.00000 0.00000 0.21465 0.00000
|
|
124 12D+1 0.00000 0.17011 0.08913 0.00000 -0.10781
|
|
125 12D-1 -0.42132 0.00000 0.00000 0.16889 0.00000
|
|
126 12D+2 0.07854 0.00000 0.00000 0.45738 0.00000
|
|
127 12D-2 0.00000 -0.08983 -0.08274 0.00000 0.34798
|
|
128 13F 0 -0.01861 0.00000 0.00000 -0.03777 0.00000
|
|
129 13F+1 0.00000 0.04865 -0.06588 0.00000 -0.00235
|
|
130 13F-1 -0.01829 0.00000 0.00000 -0.03688 0.00000
|
|
131 13F+2 0.01464 0.00000 0.00000 0.03316 0.00000
|
|
132 13F-2 0.00000 0.03812 -0.04906 0.00000 0.02229
|
|
133 13F+3 0.00000 -0.04969 0.02104 0.00000 -0.00595
|
|
134 13F-3 -0.02902 0.00000 0.00000 0.01774 0.00000
|
|
135 14F 0 0.16155 0.00000 0.00000 0.28478 0.00000
|
|
136 14F+1 0.00000 -0.35373 0.47913 0.00000 0.01625
|
|
137 14F-1 0.18005 0.00000 0.00000 0.28086 0.00000
|
|
138 14F+2 -0.06169 0.00000 0.00000 -0.22667 0.00000
|
|
139 14F-2 0.00000 -0.26247 0.37670 0.00000 -0.18250
|
|
140 14F+3 0.00000 0.36655 -0.14694 0.00000 0.01685
|
|
141 14F-3 0.21510 0.00000 0.00000 -0.12961 0.00000
|
|
142 15G 0 0.00040 0.00000 0.00000 -0.00121 0.00000
|
|
143 15G+1 0.00000 0.00043 -0.00065 0.00000 0.00032
|
|
144 15G-1 -0.00040 0.00000 0.00000 -0.00194 0.00000
|
|
145 15G+2 0.00032 0.00000 0.00000 -0.00213 0.00000
|
|
146 15G-2 0.00000 -0.00085 0.00153 0.00000 -0.00003
|
|
147 15G+3 0.00000 0.00079 -0.00075 0.00000 0.00304
|
|
148 15G-3 -0.00289 0.00000 0.00000 -0.00113 0.00000
|
|
149 15G+4 -0.00186 0.00000 0.00000 -0.00189 0.00000
|
|
150 15G-4 0.00000 0.00018 0.00058 0.00000 -0.00074
|
|
151 3 H 1S 0.00298 -0.00516 0.00000 -0.00151 0.00017
|
|
152 2S 0.11313 -0.19595 0.00000 0.74145 0.21753
|
|
153 3S 0.40180 -0.69593 0.00000 -1.03550 0.11338
|
|
154 4S 0.62602 -1.08430 0.00000 -2.06456 0.61478
|
|
155 5S -0.13990 0.24231 0.00000 -0.24075 -0.16120
|
|
156 6PX -0.00891 0.01773 -0.00072 -0.01084 -0.00876
|
|
157 6PY 0.00744 -0.00891 -0.00125 0.00626 -0.00272
|
|
158 6PZ -0.00412 0.00714 0.00000 0.00699 0.00148
|
|
159 7PX 0.06011 -0.11405 0.00226 0.06692 0.05524
|
|
160 7PY -0.04464 0.06011 0.00392 -0.03864 0.00270
|
|
161 7PZ 0.00811 -0.01405 0.00000 -0.03812 -0.01384
|
|
162 8PX -0.17785 0.46589 -0.00450 0.13815 -0.12368
|
|
163 8PY 0.26053 -0.17785 -0.00780 -0.07976 -0.11402
|
|
164 8PZ -0.09921 0.17183 0.00000 -0.07899 -0.00401
|
|
165 9PX 0.08773 0.11155 -0.10965 1.46434 0.09234
|
|
166 9PY 0.21285 0.08773 -0.18992 -0.84544 -0.29036
|
|
167 9PZ -0.22890 0.39646 0.00000 -0.14724 0.05039
|
|
168 10D 0 -0.00920 0.01593 0.00000 0.00802 -0.01970
|
|
169 10D+1 0.01499 -0.03031 -0.00402 -0.00750 -0.01417
|
|
170 10D-1 -0.01300 0.01499 -0.00696 0.00433 0.00306
|
|
171 10D+2 -0.00337 -0.01990 0.00827 -0.00203 0.00669
|
|
172 10D-2 -0.01990 0.01962 0.00477 0.00351 0.02676
|
|
173 11D 0 0.05636 -0.09763 0.00000 -0.04635 0.10000
|
|
174 11D+1 -0.08925 0.17155 0.02144 0.04651 0.07368
|
|
175 11D-1 0.06849 -0.08925 0.03713 -0.02685 -0.01050
|
|
176 11D+2 0.01614 0.10301 -0.04538 0.01079 -0.04321
|
|
177 11D-2 0.10301 -0.10281 -0.02620 -0.01869 -0.14795
|
|
178 12D 0 -0.13147 0.22772 0.00000 0.21465 0.04178
|
|
179 12D+1 0.25610 -0.27346 -0.04457 0.14626 0.03822
|
|
180 12D-1 0.02225 0.25610 -0.07719 -0.08444 -0.08431
|
|
181 12D+2 -0.04773 -0.07290 0.07165 -0.22869 0.06598
|
|
182 12D-2 -0.07290 0.03645 0.04137 0.39611 0.23370
|
|
183 13F 0 0.00930 -0.01612 0.00000 -0.03777 0.00696
|
|
184 13F+1 0.02898 -0.00155 0.03294 -0.03193 0.02584
|
|
185 13F-1 0.03191 0.02898 0.05706 0.01844 -0.01627
|
|
186 13F+2 0.03225 0.01017 0.04249 -0.01658 0.03896
|
|
187 13F-2 0.01017 0.02051 0.02453 0.02872 -0.04519
|
|
188 13F+3 0.04304 0.02485 0.02104 0.00000 0.00297
|
|
189 13F-3 0.01451 -0.02513 0.00000 0.01774 -0.05398
|
|
190 14F 0 -0.08077 0.13990 0.00000 0.28478 -0.03989
|
|
191 14F+1 -0.23113 0.04660 -0.23957 0.24323 -0.19861
|
|
192 14F-1 -0.22029 -0.23113 -0.41494 -0.14043 0.12405
|
|
193 14F+2 -0.21227 -0.08694 -0.32623 0.11334 -0.28948
|
|
194 14F-2 -0.08694 -0.11188 -0.18835 -0.19630 0.31889
|
|
195 14F+3 -0.31744 -0.18328 -0.14694 0.00000 -0.00842
|
|
196 14F-3 -0.10755 0.18628 0.00000 -0.12961 0.41401
|
|
197 15G 0 -0.00020 0.00035 0.00000 -0.00121 -0.00124
|
|
198 15G+1 0.00036 -0.00019 0.00032 -0.00168 0.00053
|
|
199 15G-1 0.00023 0.00036 0.00056 0.00097 -0.00012
|
|
200 15G+2 -0.00056 -0.00051 -0.00132 0.00107 0.00115
|
|
201 15G-2 -0.00051 0.00003 -0.00076 -0.00185 -0.00203
|
|
202 15G+3 -0.00069 -0.00040 -0.00075 0.00000 -0.00152
|
|
203 15G-3 0.00145 -0.00250 0.00000 -0.00113 0.00121
|
|
204 15G+4 -0.00060 0.00073 0.00050 0.00095 0.00091
|
|
205 15G-4 -0.00073 0.00144 -0.00029 0.00164 0.00084
|
|
206 4 H 1S 0.00298 0.00516 0.00000 -0.00151 -0.00017
|
|
207 2S 0.11313 0.19595 0.00000 0.74145 -0.21753
|
|
208 3S 0.40180 0.69593 0.00000 -1.03550 -0.11338
|
|
209 4S 0.62602 1.08430 0.00000 -2.06456 -0.61478
|
|
210 5S -0.13990 -0.24231 0.00000 -0.24075 0.16120
|
|
211 6PX 0.00891 0.01773 -0.00072 0.01084 -0.00876
|
|
212 6PY 0.00744 0.00891 0.00125 0.00626 0.00272
|
|
213 6PZ -0.00412 -0.00714 0.00000 0.00699 -0.00148
|
|
214 7PX -0.06011 -0.11405 0.00226 -0.06692 0.05524
|
|
215 7PY -0.04464 -0.06011 -0.00392 -0.03864 -0.00270
|
|
216 7PZ 0.00811 0.01405 0.00000 -0.03812 0.01384
|
|
217 8PX 0.17785 0.46589 -0.00450 -0.13815 -0.12368
|
|
218 8PY 0.26053 0.17785 0.00780 -0.07976 0.11402
|
|
219 8PZ -0.09921 -0.17183 0.00000 -0.07899 0.00401
|
|
220 9PX -0.08773 0.11155 -0.10965 -1.46434 0.09234
|
|
221 9PY 0.21285 -0.08773 0.18992 -0.84544 0.29036
|
|
222 9PZ -0.22890 -0.39646 0.00000 -0.14724 -0.05039
|
|
223 10D 0 -0.00920 -0.01593 0.00000 0.00802 0.01970
|
|
224 10D+1 -0.01499 -0.03031 -0.00402 0.00750 -0.01417
|
|
225 10D-1 -0.01300 -0.01499 0.00696 0.00433 -0.00306
|
|
226 10D+2 -0.00337 0.01990 -0.00827 -0.00203 -0.00669
|
|
227 10D-2 0.01990 0.01962 0.00477 -0.00351 0.02676
|
|
228 11D 0 0.05636 0.09763 0.00000 -0.04635 -0.10000
|
|
229 11D+1 0.08925 0.17155 0.02144 -0.04651 0.07368
|
|
230 11D-1 0.06849 0.08925 -0.03713 -0.02685 0.01050
|
|
231 11D+2 0.01614 -0.10301 0.04538 0.01079 0.04321
|
|
232 11D-2 -0.10301 -0.10281 -0.02620 0.01869 -0.14795
|
|
233 12D 0 -0.13147 -0.22772 0.00000 0.21465 -0.04178
|
|
234 12D+1 -0.25610 -0.27346 -0.04457 -0.14626 0.03822
|
|
235 12D-1 0.02225 -0.25610 0.07719 -0.08444 0.08431
|
|
236 12D+2 -0.04773 0.07290 -0.07165 -0.22869 -0.06598
|
|
237 12D-2 0.07290 0.03645 0.04137 -0.39611 0.23370
|
|
238 13F 0 0.00930 0.01612 0.00000 -0.03777 -0.00696
|
|
239 13F+1 -0.02898 -0.00155 0.03294 0.03193 0.02584
|
|
240 13F-1 0.03191 -0.02898 -0.05706 0.01844 0.01627
|
|
241 13F+2 0.03225 -0.01017 -0.04249 -0.01658 -0.03896
|
|
242 13F-2 -0.01017 0.02051 0.02453 -0.02872 -0.04519
|
|
243 13F+3 -0.04304 0.02485 0.02104 0.00000 0.00297
|
|
244 13F-3 0.01451 0.02513 0.00000 0.01774 0.05398
|
|
245 14F 0 -0.08077 -0.13990 0.00000 0.28478 0.03989
|
|
246 14F+1 0.23113 0.04660 -0.23957 -0.24323 -0.19861
|
|
247 14F-1 -0.22029 0.23113 0.41494 -0.14043 -0.12405
|
|
248 14F+2 -0.21227 0.08694 0.32623 0.11334 0.28948
|
|
249 14F-2 0.08694 -0.11188 -0.18835 0.19630 0.31889
|
|
250 14F+3 0.31744 -0.18328 -0.14694 0.00000 -0.00842
|
|
251 14F-3 -0.10755 -0.18628 0.00000 -0.12961 -0.41401
|
|
252 15G 0 -0.00020 -0.00035 0.00000 -0.00121 0.00124
|
|
253 15G+1 -0.00036 -0.00019 0.00032 0.00168 0.00053
|
|
254 15G-1 0.00023 -0.00036 -0.00056 0.00097 0.00012
|
|
255 15G+2 -0.00056 0.00051 0.00132 0.00107 -0.00115
|
|
256 15G-2 0.00051 0.00003 -0.00076 0.00185 -0.00203
|
|
257 15G+3 0.00069 -0.00040 -0.00075 0.00000 -0.00152
|
|
258 15G-3 0.00145 0.00250 0.00000 -0.00113 -0.00121
|
|
259 15G+4 -0.00060 -0.00073 -0.00050 0.00095 -0.00091
|
|
260 15G-4 0.00073 0.00144 -0.00029 -0.00164 0.00084
|
|
106 107 108 109 110
|
|
(E)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.89171 4.02899 4.12734 4.12734 4.18686
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.00986 0.00000 0.01739
|
|
9 8PY 0.01480 0.00000 0.00000 -0.00986 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.01416 0.00000 -0.04956
|
|
12 9PY -0.10651 0.00000 0.00000 0.01416 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.03472 0.00000 -0.18864
|
|
15 10PY -0.41090 0.00000 0.00000 0.03472 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -0.12126 0.00000 0.11367
|
|
18 11PY 0.87464 0.00000 0.00000 -0.12126 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 1.92382 0.00000 -0.92618
|
|
21 12PY -0.71694 0.00000 0.00000 1.92382 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.15380 0.00000 -0.13436
|
|
24 13PY -0.01952 0.00000 0.00000 0.15380 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -1.29440 0.00000 0.39394
|
|
28 14D-1 0.32294 0.00000 0.00000 -1.29440 0.00000
|
|
29 14D+2 0.79648 0.00000 0.00000 0.08580 0.00000
|
|
30 14D-2 0.00000 0.00000 0.08580 0.00000 -0.91992
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.47812 0.00000 -1.03894
|
|
33 15D-1 -0.35170 0.00000 0.00000 -0.47812 0.00000
|
|
34 15D+2 0.52498 0.00000 0.00000 0.29170 0.00000
|
|
35 15D-2 0.00000 0.00000 0.29170 0.00000 -0.29698
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.13106 0.00000 0.23413
|
|
38 16D-1 0.04210 0.00000 0.00000 0.13106 0.00000
|
|
39 16D+2 -0.38424 0.00000 0.00000 -0.06855 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.06855 0.00000 0.19346
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00416 0.00000 -0.01474
|
|
43 17D-1 0.00190 0.00000 0.00000 0.00416 0.00000
|
|
44 17D+2 -0.04123 0.00000 0.00000 0.00045 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00045 0.00000 0.05650
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.72554 0.00000 -0.46761
|
|
48 18F-1 0.06336 0.00000 0.00000 0.72554 0.00000
|
|
49 18F+2 -0.86426 0.00000 0.00000 0.02258 0.00000
|
|
50 18F-2 0.00000 0.00000 0.02258 0.00000 1.01768
|
|
51 18F+3 0.00000 -0.07857 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.18115 0.00000 1.87483
|
|
55 19F-1 0.11667 0.00000 0.00000 0.18115 0.00000
|
|
56 19F+2 0.24366 0.00000 0.00000 -0.19469 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.19469 0.00000 0.61334
|
|
58 19F+3 0.00000 2.04468 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.05358 0.00000 -0.81706
|
|
62 20F-1 -0.00634 0.00000 0.00000 0.05358 0.00000
|
|
63 20F+2 -0.30170 0.00000 0.00000 0.05160 0.00000
|
|
64 20F-2 0.00000 0.00000 0.05160 0.00000 0.21031
|
|
65 20F+3 0.00000 -0.89243 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.58342 0.00000 -0.22183
|
|
69 21G-1 -0.03776 0.00000 0.00000 -0.58342 0.00000
|
|
70 21G+2 0.31093 0.00000 0.00000 -0.11026 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.11026 0.00000 -1.20335
|
|
72 21G+3 0.00000 -0.91092 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.08177 0.00000 0.00000 0.55492 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.55492 0.00000 0.07182
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.10854 0.00000 0.04570
|
|
78 22G-1 -0.07788 0.00000 0.00000 0.10854 0.00000
|
|
79 22G+2 0.01791 0.00000 0.00000 0.01427 0.00000
|
|
80 22G-2 0.00000 0.00000 0.01427 0.00000 0.16616
|
|
81 22G+3 0.00000 0.14417 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.08435 0.00000 0.00000 -0.14142 0.00000
|
|
84 22G-4 0.00000 0.00000 0.14142 0.00000 -0.00727
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.29934 0.00000 -0.02980
|
|
87 23H-1 0.12225 0.00000 0.00000 -0.29934 0.00000
|
|
88 23H+2 0.01605 0.00000 0.00000 -0.03475 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.03475 0.00000 0.07518
|
|
90 23H+3 0.00000 0.11896 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.03790 0.00000 0.00000 0.10992 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.10992 0.00000 -0.06262
|
|
94 23H+5 0.00000 0.00000 0.11820 0.00000 -0.10322
|
|
95 23H-5 0.02649 0.00000 0.00000 -0.11820 0.00000
|
|
96 2 H 1S 0.00019 0.00000 0.00000 0.00025 0.00000
|
|
97 2S 0.25118 0.00000 0.00000 0.12417 0.00000
|
|
98 3S 0.13092 0.00000 0.00000 -0.50434 0.00000
|
|
99 4S 0.70989 0.00000 0.00000 -1.61453 0.00000
|
|
100 5S -0.18614 0.00000 0.00000 0.03506 0.00000
|
|
101 6PX 0.00000 -0.01228 -0.00257 0.00000 0.00574
|
|
102 6PY -0.00719 0.00000 0.00000 0.00075 0.00000
|
|
103 6PZ 0.00171 0.00000 0.00000 0.00265 0.00000
|
|
104 7PX 0.00000 0.05502 0.01280 0.00000 -0.03337
|
|
105 7PY 0.05369 0.00000 0.00000 -0.00827 0.00000
|
|
106 7PZ -0.01599 0.00000 0.00000 -0.01037 0.00000
|
|
107 8PX 0.00000 0.57039 -0.22497 0.00000 0.34725
|
|
108 8PY -0.05785 0.00000 0.00000 0.21957 0.00000
|
|
109 8PZ -0.00464 0.00000 0.00000 0.20314 0.00000
|
|
110 9PX 0.00000 0.48787 -0.61231 0.00000 1.01603
|
|
111 9PY 0.25997 0.00000 0.00000 0.80598 0.00000
|
|
112 9PZ 0.05818 0.00000 0.00000 0.20762 0.00000
|
|
113 10D 0 -0.02274 0.00000 0.00000 0.02351 0.00000
|
|
114 10D+1 0.00000 -0.00860 0.01239 0.00000 0.02327
|
|
115 10D-1 -0.01594 0.00000 0.00000 0.01331 0.00000
|
|
116 10D+2 0.02289 0.00000 0.00000 -0.01894 0.00000
|
|
117 10D-2 0.00000 0.05928 0.00244 0.00000 0.01195
|
|
118 11D 0 0.11547 0.00000 0.00000 -0.13798 0.00000
|
|
119 11D+1 0.00000 0.04497 -0.06330 0.00000 -0.12939
|
|
120 11D-1 0.07974 0.00000 0.00000 -0.06553 0.00000
|
|
121 11D+2 -0.12301 0.00000 0.00000 0.10472 0.00000
|
|
122 11D-2 0.00000 -0.32105 -0.02270 0.00000 -0.05131
|
|
123 12D 0 0.04824 0.00000 0.00000 0.23280 0.00000
|
|
124 12D+1 0.00000 0.38257 -0.09590 0.00000 0.06676
|
|
125 12D-1 0.08690 0.00000 0.00000 -0.17324 0.00000
|
|
126 12D+2 0.19561 0.00000 0.00000 0.25751 0.00000
|
|
127 12D-2 0.00000 -0.45773 0.33451 0.00000 -0.50568
|
|
128 13F 0 0.00804 0.00000 0.00000 0.07943 0.00000
|
|
129 13F+1 0.00000 -0.00341 0.04632 0.00000 0.06234
|
|
130 13F-1 0.03523 0.00000 0.00000 0.01791 0.00000
|
|
131 13F+2 -0.06769 0.00000 0.00000 -0.03468 0.00000
|
|
132 13F-2 0.00000 0.01072 0.01441 0.00000 0.00251
|
|
133 13F+3 0.00000 0.05666 -0.02647 0.00000 0.00772
|
|
134 13F-3 -0.06233 0.00000 0.00000 0.01835 0.00000
|
|
135 14F 0 -0.04607 0.00000 0.00000 -0.61976 0.00000
|
|
136 14F+1 0.00000 0.03177 -0.36644 0.00000 -0.49495
|
|
137 14F-1 -0.27023 0.00000 0.00000 -0.14640 0.00000
|
|
138 14F+2 0.48602 0.00000 0.00000 0.27319 0.00000
|
|
139 14F-2 0.00000 -0.17172 -0.08121 0.00000 -0.02935
|
|
140 14F+3 0.00000 -0.53077 0.20442 0.00000 -0.07865
|
|
141 14F-3 0.47806 0.00000 0.00000 -0.16852 0.00000
|
|
142 15G 0 -0.00143 0.00000 0.00000 0.00308 0.00000
|
|
143 15G+1 0.00000 -0.00143 0.00139 0.00000 0.00081
|
|
144 15G-1 0.00060 0.00000 0.00000 -0.00577 0.00000
|
|
145 15G+2 -0.00269 0.00000 0.00000 -0.00096 0.00000
|
|
146 15G-2 0.00000 -0.00386 0.00153 0.00000 -0.00289
|
|
147 15G+3 0.00000 -0.00635 -0.00035 0.00000 -0.00135
|
|
148 15G-3 0.00140 0.00000 0.00000 0.00062 0.00000
|
|
149 15G+4 -0.00136 0.00000 0.00000 0.00211 0.00000
|
|
150 15G-4 0.00000 0.00125 -0.00156 0.00000 0.00101
|
|
151 3 H 1S -0.00010 0.00000 0.00022 -0.00013 -0.00362
|
|
152 2S -0.12559 0.00000 0.10753 -0.06208 -0.15369
|
|
153 3S -0.06546 0.00000 -0.43677 0.25217 -1.26348
|
|
154 4S -0.35494 0.00000 -1.39823 0.80727 0.73957
|
|
155 5S 0.09307 0.00000 0.03036 -0.01753 0.04016
|
|
156 6PX -0.00272 0.00614 -0.00008 -0.00144 0.00489
|
|
157 6PY -0.01190 0.01064 -0.00144 -0.00174 0.00049
|
|
158 6PZ -0.00086 0.00000 0.00229 -0.00132 -0.01700
|
|
159 7PX 0.00270 -0.02751 -0.00300 0.00913 -0.05880
|
|
160 7PY 0.05836 -0.04765 0.00913 0.00753 0.01469
|
|
161 7PZ 0.00799 0.00000 -0.00898 0.00518 0.10939
|
|
162 8PX -0.11402 -0.28520 0.10843 -0.19249 0.92871
|
|
163 8PY -0.25535 -0.49397 -0.19249 -0.11383 -0.33570
|
|
164 8PZ 0.00232 0.00000 0.17593 -0.10157 0.14684
|
|
165 9PX -0.29036 -0.24393 0.45140 -0.61414 -0.05660
|
|
166 9PY -0.24294 -0.42251 -0.61414 -0.25774 0.61928
|
|
167 9PZ -0.02909 0.00000 0.17981 -0.10381 0.49063
|
|
168 10D 0 0.01137 0.00000 0.02036 -0.01175 -0.04132
|
|
169 10D+1 0.00306 0.00430 0.01308 -0.00040 0.01289
|
|
170 10D-1 -0.01063 0.00745 -0.00040 0.01262 0.00599
|
|
171 10D+2 0.03449 -0.05134 0.00926 -0.00291 0.01763
|
|
172 10D-2 0.00669 -0.02964 -0.01360 0.00926 -0.01859
|
|
173 11D 0 -0.05774 0.00000 -0.11949 0.06899 0.22742
|
|
174 11D+1 -0.01050 -0.02249 -0.06497 0.00096 -0.06220
|
|
175 11D-1 0.06156 -0.03895 0.00096 -0.06386 -0.03879
|
|
176 11D+2 -0.19785 0.27804 -0.05518 0.00915 -0.09359
|
|
177 11D-2 -0.04321 0.16053 0.07287 -0.05518 0.11079
|
|
178 12D 0 -0.02412 0.00000 0.20161 -0.11640 0.46891
|
|
179 12D+1 -0.08431 -0.19129 -0.15390 0.03349 -0.23657
|
|
180 12D-1 -0.05913 -0.33132 0.03349 -0.11524 0.17513
|
|
181 12D+2 0.30989 0.39640 0.03334 0.31526 -0.36578
|
|
182 12D-2 0.06598 0.22886 0.27676 0.03334 0.12786
|
|
183 13F 0 -0.00402 0.00000 0.06879 -0.03971 -0.02969
|
|
184 13F+1 -0.01627 0.00170 0.02501 0.01230 0.05715
|
|
185 13F-1 0.00705 0.00295 0.01230 0.03922 0.00300
|
|
186 13F+2 -0.00020 -0.00928 0.02126 0.00214 -0.00150
|
|
187 13F-2 0.03896 -0.00536 -0.02240 0.02126 0.00511
|
|
188 13F+3 0.00515 0.05666 0.01324 0.02292 -0.00386
|
|
189 13F-3 0.03116 0.00000 0.01589 -0.00917 0.01161
|
|
190 14F 0 0.02303 0.00000 -0.53673 0.30988 0.28555
|
|
191 14F+1 0.12405 -0.01588 -0.20141 -0.09528 -0.54335
|
|
192 14F-1 -0.05537 -0.02751 -0.09528 -0.31143 0.02794
|
|
193 14F+2 -0.01537 0.14871 -0.15346 0.00739 -0.00541
|
|
194 14F-2 -0.28948 0.08586 0.18459 -0.15346 -0.01998
|
|
195 14F+3 -0.01459 -0.53077 -0.10221 -0.17703 0.03932
|
|
196 14F-3 -0.23903 0.00000 -0.14594 0.08426 -0.15631
|
|
197 15G 0 0.00072 0.00000 0.00267 -0.00154 -0.00182
|
|
198 15G+1 -0.00012 0.00072 -0.00398 0.00310 -0.00258
|
|
199 15G-1 0.00039 0.00124 0.00310 -0.00040 0.00195
|
|
200 15G+2 -0.00070 0.00334 0.00108 0.00091 0.00066
|
|
201 15G-2 0.00115 0.00193 -0.00034 0.00108 -0.00404
|
|
202 15G+3 -0.00263 -0.00635 0.00018 0.00030 0.00068
|
|
203 15G-3 -0.00070 0.00000 0.00053 -0.00031 -0.00121
|
|
204 15G+4 0.00021 0.00108 -0.00024 0.00170 0.00167
|
|
205 15G-4 -0.00091 -0.00063 -0.00197 0.00024 0.00390
|
|
206 4 H 1S -0.00010 0.00000 -0.00022 -0.00013 0.00362
|
|
207 2S -0.12559 0.00000 -0.10753 -0.06208 0.15369
|
|
208 3S -0.06546 0.00000 0.43677 0.25217 1.26348
|
|
209 4S -0.35494 0.00000 1.39823 0.80727 -0.73957
|
|
210 5S 0.09307 0.00000 -0.03036 -0.01753 -0.04016
|
|
211 6PX 0.00272 0.00614 -0.00008 0.00144 0.00489
|
|
212 6PY -0.01190 -0.01064 0.00144 -0.00174 -0.00049
|
|
213 6PZ -0.00086 0.00000 -0.00229 -0.00132 0.01700
|
|
214 7PX -0.00270 -0.02751 -0.00300 -0.00913 -0.05880
|
|
215 7PY 0.05836 0.04765 -0.00913 0.00753 -0.01469
|
|
216 7PZ 0.00799 0.00000 0.00898 0.00518 -0.10939
|
|
217 8PX 0.11402 -0.28520 0.10843 0.19249 0.92871
|
|
218 8PY -0.25535 0.49397 0.19249 -0.11383 0.33570
|
|
219 8PZ 0.00232 0.00000 -0.17593 -0.10157 -0.14684
|
|
220 9PX 0.29036 -0.24393 0.45140 0.61414 -0.05660
|
|
221 9PY -0.24294 0.42251 0.61414 -0.25774 -0.61928
|
|
222 9PZ -0.02909 0.00000 -0.17981 -0.10381 -0.49063
|
|
223 10D 0 0.01137 0.00000 -0.02036 -0.01175 0.04132
|
|
224 10D+1 -0.00306 0.00430 0.01308 0.00040 0.01289
|
|
225 10D-1 -0.01063 -0.00745 0.00040 0.01262 -0.00599
|
|
226 10D+2 0.03449 0.05134 -0.00926 -0.00291 -0.01763
|
|
227 10D-2 -0.00669 -0.02964 -0.01360 -0.00926 -0.01859
|
|
228 11D 0 -0.05774 0.00000 0.11949 0.06899 -0.22742
|
|
229 11D+1 0.01050 -0.02249 -0.06497 -0.00096 -0.06220
|
|
230 11D-1 0.06156 0.03895 -0.00096 -0.06386 0.03879
|
|
231 11D+2 -0.19785 -0.27804 0.05518 0.00915 0.09359
|
|
232 11D-2 0.04321 0.16053 0.07287 0.05518 0.11079
|
|
233 12D 0 -0.02412 0.00000 -0.20161 -0.11640 -0.46891
|
|
234 12D+1 0.08431 -0.19129 -0.15390 -0.03349 -0.23657
|
|
235 12D-1 -0.05913 0.33132 -0.03349 -0.11524 -0.17513
|
|
236 12D+2 0.30989 -0.39640 -0.03334 0.31526 0.36578
|
|
237 12D-2 -0.06598 0.22886 0.27676 -0.03334 0.12786
|
|
238 13F 0 -0.00402 0.00000 -0.06879 -0.03971 0.02969
|
|
239 13F+1 0.01627 0.00170 0.02501 -0.01230 0.05715
|
|
240 13F-1 0.00705 -0.00295 -0.01230 0.03922 -0.00300
|
|
241 13F+2 -0.00020 0.00928 -0.02126 0.00214 0.00150
|
|
242 13F-2 -0.03896 -0.00536 -0.02240 -0.02126 0.00511
|
|
243 13F+3 -0.00515 0.05666 0.01324 -0.02292 -0.00386
|
|
244 13F-3 0.03116 0.00000 -0.01589 -0.00917 -0.01161
|
|
245 14F 0 0.02303 0.00000 0.53673 0.30988 -0.28555
|
|
246 14F+1 -0.12405 -0.01588 -0.20141 0.09528 -0.54335
|
|
247 14F-1 -0.05537 0.02751 0.09528 -0.31143 -0.02794
|
|
248 14F+2 -0.01537 -0.14871 0.15346 0.00739 0.00541
|
|
249 14F-2 0.28948 0.08586 0.18459 0.15346 -0.01998
|
|
250 14F+3 0.01459 -0.53077 -0.10221 0.17703 0.03932
|
|
251 14F-3 -0.23903 0.00000 0.14594 0.08426 0.15631
|
|
252 15G 0 0.00072 0.00000 -0.00267 -0.00154 0.00182
|
|
253 15G+1 0.00012 0.00072 -0.00398 -0.00310 -0.00258
|
|
254 15G-1 0.00039 -0.00124 -0.00310 -0.00040 -0.00195
|
|
255 15G+2 -0.00070 -0.00334 -0.00108 0.00091 -0.00066
|
|
256 15G-2 -0.00115 0.00193 -0.00034 -0.00108 -0.00404
|
|
257 15G+3 0.00263 -0.00635 0.00018 -0.00030 0.00068
|
|
258 15G-3 -0.00070 0.00000 -0.00053 -0.00031 0.00121
|
|
259 15G+4 0.00021 -0.00108 0.00024 0.00170 -0.00167
|
|
260 15G-4 0.00091 -0.00063 -0.00197 -0.00024 0.00390
|
|
111 112 113 114 115
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.18686 4.36629 4.41601 4.41601 4.44396
|
|
1 1 P 1S 0.00000 0.06358 0.00000 0.00000 0.01048
|
|
2 2S 0.00000 -0.06696 0.00000 0.00000 -0.00976
|
|
3 3S 0.00000 0.53267 0.00000 0.00000 0.09362
|
|
4 4S 0.00000 0.32592 0.00000 0.00000 0.09439
|
|
5 5S 0.00000 -7.09861 0.00000 0.00000 -1.29058
|
|
6 6S 0.00000 26.23315 0.00000 0.00000 4.47599
|
|
7 7S 0.00000 2.23995 0.00000 0.00000 0.57593
|
|
8 8PX 0.00000 0.00000 -0.01014 0.00000 0.00000
|
|
9 8PY 0.01739 0.00000 0.00000 0.01014 0.00000
|
|
10 8PZ 0.00000 -0.00094 0.00000 0.00000 0.00020
|
|
11 9PX 0.00000 0.00000 0.06380 0.00000 0.00000
|
|
12 9PY -0.04956 0.00000 0.00000 -0.06380 0.00000
|
|
13 9PZ 0.00000 0.40251 0.00000 0.00000 0.04764
|
|
14 10PX 0.00000 0.00000 0.39942 0.00000 0.00000
|
|
15 10PY -0.18864 0.00000 0.00000 -0.39942 0.00000
|
|
16 10PZ 0.00000 2.04196 0.00000 0.00000 0.25406
|
|
17 11PX 0.00000 0.00000 -1.28230 0.00000 0.00000
|
|
18 11PY 0.11367 0.00000 0.00000 1.28230 0.00000
|
|
19 11PZ 0.00000 -4.52887 0.00000 0.00000 -0.55633
|
|
20 12PX 0.00000 0.00000 3.82692 0.00000 0.00000
|
|
21 12PY -0.92618 0.00000 0.00000 -3.82692 0.00000
|
|
22 12PZ 0.00000 -7.95309 0.00000 0.00000 -1.58109
|
|
23 13PX 0.00000 0.00000 0.38575 0.00000 0.00000
|
|
24 13PY -0.13436 0.00000 0.00000 -0.38575 0.00000
|
|
25 13PZ 0.00000 -0.02062 0.00000 0.00000 -0.06539
|
|
26 14D 0 0.00000 -1.11685 0.00000 0.00000 -0.00075
|
|
27 14D+1 0.00000 0.00000 -1.30314 0.00000 0.00000
|
|
28 14D-1 0.39394 0.00000 0.00000 1.30314 0.00000
|
|
29 14D+2 -0.91992 0.00000 0.00000 1.13334 0.00000
|
|
30 14D-2 0.00000 0.00000 -1.13334 0.00000 0.00000
|
|
31 15D 0 0.00000 -2.38131 0.00000 0.00000 -0.61057
|
|
32 15D+1 0.00000 0.00000 1.43126 0.00000 0.00000
|
|
33 15D-1 -1.03894 0.00000 0.00000 -1.43126 0.00000
|
|
34 15D+2 -0.29698 0.00000 0.00000 -2.22969 0.00000
|
|
35 15D-2 0.00000 0.00000 2.22969 0.00000 0.00000
|
|
36 16D 0 0.00000 0.54476 0.00000 0.00000 0.16370
|
|
37 16D+1 0.00000 0.00000 -0.22914 0.00000 0.00000
|
|
38 16D-1 0.23413 0.00000 0.00000 0.22914 0.00000
|
|
39 16D+2 0.19346 0.00000 0.00000 0.40503 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.40503 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.01704 0.00000 0.00000 0.00395
|
|
42 17D+1 0.00000 0.00000 -0.02080 0.00000 0.00000
|
|
43 17D-1 -0.01474 0.00000 0.00000 0.02080 0.00000
|
|
44 17D+2 0.05650 0.00000 0.00000 -0.03680 0.00000
|
|
45 17D-2 0.00000 0.00000 0.03680 0.00000 0.00000
|
|
46 18F 0 0.00000 1.06482 0.00000 0.00000 0.56092
|
|
47 18F+1 0.00000 0.00000 -0.28111 0.00000 0.00000
|
|
48 18F-1 -0.46761 0.00000 0.00000 0.28111 0.00000
|
|
49 18F+2 1.01768 0.00000 0.00000 -0.64481 0.00000
|
|
50 18F-2 0.00000 0.00000 0.64481 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -1.32379 0.00000 0.00000 0.20950
|
|
53 19F 0 0.00000 2.78827 0.00000 0.00000 -0.54074
|
|
54 19F+1 0.00000 0.00000 -1.20439 0.00000 0.00000
|
|
55 19F-1 1.87483 0.00000 0.00000 1.20439 0.00000
|
|
56 19F+2 0.61334 0.00000 0.00000 3.02548 0.00000
|
|
57 19F-2 0.00000 0.00000 -3.02548 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -3.51328 0.00000 0.00000 -1.50427
|
|
60 20F 0 0.00000 -0.55983 0.00000 0.00000 1.11905
|
|
61 20F+1 0.00000 0.00000 -0.05417 0.00000 0.00000
|
|
62 20F-1 -0.81706 0.00000 0.00000 0.05417 0.00000
|
|
63 20F+2 0.21031 0.00000 0.00000 -0.88235 0.00000
|
|
64 20F-2 0.00000 0.00000 0.88235 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.50220 0.00000 0.00000 1.13942
|
|
67 21G 0 0.00000 -0.47459 0.00000 0.00000 -0.22993
|
|
68 21G+1 0.00000 0.00000 0.63336 0.00000 0.00000
|
|
69 21G-1 -0.22183 0.00000 0.00000 -0.63336 0.00000
|
|
70 21G+2 -1.20335 0.00000 0.00000 -1.01039 0.00000
|
|
71 21G-2 0.00000 0.00000 1.01039 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 1.91462 0.00000 0.00000 0.22275
|
|
74 21G+4 -0.07182 0.00000 0.00000 -0.61355 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.61355 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.26413 0.00000 0.00000 0.02864
|
|
77 22G+1 0.00000 0.00000 -0.12997 0.00000 0.00000
|
|
78 22G-1 0.04570 0.00000 0.00000 0.12997 0.00000
|
|
79 22G+2 0.16616 0.00000 0.00000 0.04595 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.04595 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.21379 0.00000 0.00000 0.07166
|
|
83 22G+4 0.00727 0.00000 0.00000 0.21752 0.00000
|
|
84 22G-4 0.00000 0.00000 0.21752 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.12617 0.00000 0.00000 -0.03510
|
|
86 23H+1 0.00000 0.00000 0.14012 0.00000 0.00000
|
|
87 23H-1 -0.02980 0.00000 0.00000 -0.14012 0.00000
|
|
88 23H+2 0.07518 0.00000 0.00000 0.09333 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.09333 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.05444 0.00000 0.00000 -0.02730
|
|
92 23H+4 0.06262 0.00000 0.00000 0.03910 0.00000
|
|
93 23H-4 0.00000 0.00000 0.03910 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.06889 0.00000 0.00000
|
|
95 23H-5 0.10322 0.00000 0.00000 -0.06889 0.00000
|
|
96 2 H 1S -0.00418 -0.02054 0.00000 -0.01515 -0.00301
|
|
97 2S -0.17747 0.96256 0.00000 -0.07364 0.13246
|
|
98 3S -1.45895 -6.24343 0.00000 -2.06040 -0.96750
|
|
99 4S 0.85398 -5.55761 0.00000 3.84283 -1.06236
|
|
100 5S 0.04638 0.01905 0.00000 -0.17367 -0.01337
|
|
101 6PX 0.00000 0.00000 0.02009 0.00000 0.00000
|
|
102 6PY 0.00461 0.01331 0.00000 0.01571 0.00335
|
|
103 6PZ -0.01963 -0.01219 0.00000 -0.00912 -0.00085
|
|
104 7PX 0.00000 0.00000 -0.12556 0.00000 0.00000
|
|
105 7PY -0.06728 -0.14352 0.00000 -0.15068 -0.03177
|
|
106 7PZ 0.12632 0.11254 0.00000 0.09177 0.01119
|
|
107 8PX 0.00000 0.00000 -0.75889 0.00000 0.00000
|
|
108 8PY 1.12253 1.96546 0.00000 1.94740 0.30592
|
|
109 8PZ 0.16956 -1.98453 0.00000 -0.25890 -0.33811
|
|
110 9PX 0.00000 0.00000 -0.70399 0.00000 0.00000
|
|
111 9PY -0.41414 2.22854 0.00000 -0.62504 0.45162
|
|
112 9PZ 0.56653 -2.31387 0.00000 1.47226 -0.32133
|
|
113 10D 0 -0.04772 0.01100 0.00000 -0.00917 -0.01294
|
|
114 10D+1 0.00000 0.00000 0.04390 0.00000 0.00000
|
|
115 10D-1 0.00944 -0.03615 0.00000 -0.03075 -0.01355
|
|
116 10D+2 -0.02877 -0.03196 0.00000 -0.03601 0.00604
|
|
117 10D-2 0.00000 0.00000 -0.01573 0.00000 0.00000
|
|
118 11D 0 0.26260 -0.04070 0.00000 0.03656 0.07998
|
|
119 11D+1 0.00000 0.00000 -0.24608 0.00000 0.00000
|
|
120 11D-1 -0.03980 0.20083 0.00000 0.20849 0.07826
|
|
121 11D+2 0.16482 0.19299 0.00000 0.22229 -0.03272
|
|
122 11D-2 0.00000 0.00000 0.08019 0.00000 0.00000
|
|
123 12D 0 0.54145 -0.57936 0.00000 0.75538 -0.12210
|
|
124 12D+1 0.00000 0.00000 -0.51941 0.00000 0.00000
|
|
125 12D-1 -0.33768 1.15206 0.00000 -0.20697 0.19365
|
|
126 12D+2 0.33904 0.35488 0.00000 0.54674 0.03800
|
|
127 12D-2 0.00000 0.00000 0.86082 0.00000 0.00000
|
|
128 13F 0 -0.03429 0.01768 0.00000 -0.02092 -0.01568
|
|
129 13F+1 0.00000 0.00000 0.00700 0.00000 0.00000
|
|
130 13F-1 0.05542 -0.02720 0.00000 0.02002 -0.00263
|
|
131 13F+2 0.00597 -0.05623 0.00000 0.00908 -0.01103
|
|
132 13F-2 0.00000 0.00000 -0.07452 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.01139 0.00000 0.00000
|
|
134 13F-3 0.01340 0.00691 0.00000 0.04760 -0.01941
|
|
135 14F 0 0.32972 -0.09806 0.00000 0.26712 0.10420
|
|
136 14F+1 0.00000 0.00000 -0.07556 0.00000 0.00000
|
|
137 14F-1 -0.55948 0.34273 0.00000 -0.20394 0.05339
|
|
138 14F+2 -0.01686 0.58973 0.00000 0.04228 0.11111
|
|
139 14F-2 0.00000 0.00000 0.69409 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 0.18870 0.00000 0.00000
|
|
141 14F-3 -0.18049 -0.11555 0.00000 -0.49674 0.12397
|
|
142 15G 0 -0.00211 0.00675 0.00000 -0.00041 -0.00385
|
|
143 15G+1 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
144 15G-1 -0.00371 0.00166 0.00000 -0.00592 0.00967
|
|
145 15G+2 -0.00442 0.00785 0.00000 -0.00204 0.00129
|
|
146 15G-2 0.00000 0.00000 -0.00269 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00432 0.00000 0.00000
|
|
148 15G-3 -0.00139 -0.00150 0.00000 0.00069 -0.00328
|
|
149 15G+4 -0.00486 -0.00354 0.00000 0.00172 -0.00775
|
|
150 15G-4 0.00000 0.00000 -0.00883 0.00000 0.00000
|
|
151 3 H 1S 0.00209 -0.02054 0.01312 0.00758 -0.00301
|
|
152 2S 0.08874 0.96256 0.06378 0.03682 0.13246
|
|
153 3S 0.72947 -6.24343 1.78436 1.03020 -0.96750
|
|
154 4S -0.42699 -5.55761 -3.32799 -1.92142 -1.06236
|
|
155 5S -0.02319 0.01905 0.15040 0.08683 -0.01337
|
|
156 6PX 0.00049 0.01153 -0.00676 -0.01550 0.00290
|
|
157 6PY 0.00546 -0.00666 0.01550 -0.01114 -0.00167
|
|
158 6PZ 0.00982 -0.01219 0.00790 0.00456 -0.00085
|
|
159 7PX 0.01469 -0.12429 0.08162 0.11962 -0.02751
|
|
160 7PY -0.04185 0.07176 -0.11962 0.05650 0.01588
|
|
161 7PZ -0.06316 0.11254 -0.07947 -0.04588 0.01119
|
|
162 8PX -0.33570 1.70214 -1.65027 -0.51464 0.26493
|
|
163 8PY 0.54107 -0.98273 0.51464 1.05602 -0.15296
|
|
164 8PZ -0.08478 -1.98453 0.22421 0.12945 -0.33811
|
|
165 9PX 0.61928 1.92997 0.29278 0.57549 0.39111
|
|
166 9PY 0.65849 -1.11427 -0.57549 0.37173 -0.22581
|
|
167 9PZ -0.28327 -2.31387 -1.27501 -0.73613 -0.32133
|
|
168 10D 0 0.02386 0.01100 0.00794 0.00458 -0.01294
|
|
169 10D+1 0.00599 -0.03131 0.03404 -0.00569 -0.01174
|
|
170 10D-1 0.01981 0.01808 0.00569 -0.04061 0.00678
|
|
171 10D+2 0.00177 0.01598 -0.02241 0.00279 -0.00302
|
|
172 10D-2 0.01763 -0.02767 0.02308 0.02241 0.00523
|
|
173 11D 0 -0.13130 -0.04070 -0.03166 -0.01828 0.07998
|
|
174 11D+1 -0.03879 0.17393 -0.21789 0.01628 0.06778
|
|
175 11D-1 -0.10699 -0.10042 -0.01628 0.23668 -0.03913
|
|
176 11D+2 0.00272 -0.09649 0.13098 -0.00457 0.01636
|
|
177 11D-2 -0.09359 0.16713 -0.14667 -0.13098 -0.02834
|
|
178 12D 0 -0.27072 -0.57936 -0.65417 -0.37769 -0.12210
|
|
179 12D+1 0.17513 0.99771 0.02537 0.31453 0.16770
|
|
180 12D-1 -0.03435 -0.57603 -0.31453 0.33782 -0.09682
|
|
181 12D+2 -0.29450 -0.17744 0.60949 -0.50893 -0.01900
|
|
182 12D-2 -0.36578 0.30734 -0.19485 -0.60949 0.03291
|
|
183 13F 0 0.01714 0.01768 0.01811 0.01046 -0.01568
|
|
184 13F+1 0.00300 -0.02355 -0.01327 -0.01170 -0.00228
|
|
185 13F-1 0.06061 0.01360 0.01170 -0.00025 0.00131
|
|
186 13F+2 0.00338 0.02812 -0.02833 0.05816 0.00552
|
|
187 13F-2 -0.00150 -0.04870 -0.02544 0.02833 -0.00956
|
|
188 13F+3 -0.00668 0.00000 0.00570 -0.00986 0.00000
|
|
189 13F-3 -0.00670 0.00691 -0.04122 -0.02380 -0.01941
|
|
190 14F 0 -0.16486 -0.09806 -0.23133 -0.13356 0.10420
|
|
191 14F+1 0.02794 0.29681 0.13406 0.12103 0.04624
|
|
192 14F-1 -0.51109 -0.17137 -0.12103 0.00568 -0.02670
|
|
193 14F+2 -0.02623 -0.29486 0.31886 -0.51000 -0.05556
|
|
194 14F-2 -0.00541 0.51072 0.14181 -0.31886 0.09622
|
|
195 14F+3 0.06811 0.00000 -0.09435 0.16342 0.00000
|
|
196 14F-3 0.09024 -0.11555 0.43019 0.24837 0.12397
|
|
197 15G 0 0.00105 0.00675 0.00035 0.00020 -0.00385
|
|
198 15G+1 0.00195 0.00144 0.00454 0.00240 0.00837
|
|
199 15G-1 -0.00032 -0.00083 -0.00240 -0.00177 -0.00483
|
|
200 15G+2 -0.00327 -0.00393 -0.00205 0.00151 -0.00065
|
|
201 15G-2 0.00066 0.00680 0.00086 0.00205 0.00112
|
|
202 15G+3 0.00117 0.00000 -0.00216 0.00374 0.00000
|
|
203 15G-3 0.00070 -0.00150 -0.00060 -0.00035 -0.00328
|
|
204 15G+4 -0.00197 0.00177 0.00457 -0.00619 0.00387
|
|
205 15G-4 -0.00167 0.00306 -0.00091 0.00457 0.00671
|
|
206 4 H 1S 0.00209 -0.02054 -0.01312 0.00758 -0.00301
|
|
207 2S 0.08874 0.96256 -0.06378 0.03682 0.13246
|
|
208 3S 0.72947 -6.24343 -1.78436 1.03020 -0.96750
|
|
209 4S -0.42699 -5.55761 3.32799 -1.92142 -1.06236
|
|
210 5S -0.02319 0.01905 -0.15040 0.08683 -0.01337
|
|
211 6PX -0.00049 -0.01153 -0.00676 0.01550 -0.00290
|
|
212 6PY 0.00546 -0.00666 -0.01550 -0.01114 -0.00167
|
|
213 6PZ 0.00982 -0.01219 -0.00790 0.00456 -0.00085
|
|
214 7PX -0.01469 0.12429 0.08162 -0.11962 0.02751
|
|
215 7PY -0.04185 0.07176 0.11962 0.05650 0.01588
|
|
216 7PZ -0.06316 0.11254 0.07947 -0.04588 0.01119
|
|
217 8PX 0.33570 -1.70214 -1.65027 0.51464 -0.26493
|
|
218 8PY 0.54107 -0.98273 -0.51464 1.05602 -0.15296
|
|
219 8PZ -0.08478 -1.98453 -0.22421 0.12945 -0.33811
|
|
220 9PX -0.61928 -1.92997 0.29278 -0.57549 -0.39111
|
|
221 9PY 0.65849 -1.11427 0.57549 0.37173 -0.22581
|
|
222 9PZ -0.28327 -2.31387 1.27501 -0.73613 -0.32133
|
|
223 10D 0 0.02386 0.01100 -0.00794 0.00458 -0.01294
|
|
224 10D+1 -0.00599 0.03131 0.03404 0.00569 0.01174
|
|
225 10D-1 0.01981 0.01808 -0.00569 -0.04061 0.00678
|
|
226 10D+2 0.00177 0.01598 0.02241 0.00279 -0.00302
|
|
227 10D-2 -0.01763 0.02767 0.02308 -0.02241 -0.00523
|
|
228 11D 0 -0.13130 -0.04070 0.03166 -0.01828 0.07998
|
|
229 11D+1 0.03879 -0.17393 -0.21789 -0.01628 -0.06778
|
|
230 11D-1 -0.10699 -0.10042 0.01628 0.23668 -0.03913
|
|
231 11D+2 0.00272 -0.09649 -0.13098 -0.00457 0.01636
|
|
232 11D-2 0.09359 -0.16713 -0.14667 0.13098 0.02834
|
|
233 12D 0 -0.27072 -0.57936 0.65417 -0.37769 -0.12210
|
|
234 12D+1 -0.17513 -0.99771 0.02537 -0.31453 -0.16770
|
|
235 12D-1 -0.03435 -0.57603 0.31453 0.33782 -0.09682
|
|
236 12D+2 -0.29450 -0.17744 -0.60949 -0.50893 -0.01900
|
|
237 12D-2 0.36578 -0.30734 -0.19485 0.60949 -0.03291
|
|
238 13F 0 0.01714 0.01768 -0.01811 0.01046 -0.01568
|
|
239 13F+1 -0.00300 0.02355 -0.01327 0.01170 0.00228
|
|
240 13F-1 0.06061 0.01360 -0.01170 -0.00025 0.00131
|
|
241 13F+2 0.00338 0.02812 0.02833 0.05816 0.00552
|
|
242 13F-2 0.00150 0.04870 -0.02544 -0.02833 0.00956
|
|
243 13F+3 0.00668 0.00000 0.00570 0.00986 0.00000
|
|
244 13F-3 -0.00670 0.00691 0.04122 -0.02380 -0.01941
|
|
245 14F 0 -0.16486 -0.09806 0.23133 -0.13356 0.10420
|
|
246 14F+1 -0.02794 -0.29681 0.13406 -0.12103 -0.04624
|
|
247 14F-1 -0.51109 -0.17137 0.12103 0.00568 -0.02670
|
|
248 14F+2 -0.02623 -0.29486 -0.31886 -0.51000 -0.05556
|
|
249 14F-2 0.00541 -0.51072 0.14181 0.31886 -0.09622
|
|
250 14F+3 -0.06811 0.00000 -0.09435 -0.16342 0.00000
|
|
251 14F-3 0.09024 -0.11555 -0.43019 0.24837 0.12397
|
|
252 15G 0 0.00105 0.00675 -0.00035 0.00020 -0.00385
|
|
253 15G+1 -0.00195 -0.00144 0.00454 -0.00240 -0.00837
|
|
254 15G-1 -0.00032 -0.00083 0.00240 -0.00177 -0.00483
|
|
255 15G+2 -0.00327 -0.00393 0.00205 0.00151 -0.00065
|
|
256 15G-2 -0.00066 -0.00680 0.00086 -0.00205 -0.00112
|
|
257 15G+3 -0.00117 0.00000 -0.00216 -0.00374 0.00000
|
|
258 15G-3 0.00070 -0.00150 0.00060 -0.00035 -0.00328
|
|
259 15G+4 -0.00197 0.00177 -0.00457 -0.00619 0.00387
|
|
260 15G-4 0.00167 -0.00306 -0.00091 -0.00457 -0.00671
|
|
116 117 118 119 120
|
|
(A2)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 4.53972 4.55416 4.55416 4.64018 4.70942
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.05110 0.09164
|
|
2 2S 0.00000 0.00000 0.00000 -0.02717 -0.00303
|
|
3 3S 0.00000 0.00000 0.00000 0.52750 1.10284
|
|
4 4S 0.00000 0.00000 0.00000 0.68602 2.41662
|
|
5 5S 0.00000 0.00000 0.00000 -3.68343 -8.71153
|
|
6 6S 0.00000 0.00000 0.00000 14.51412 23.64141
|
|
7 7S 0.00000 0.00000 0.00000 4.39760 4.61435
|
|
8 8PX 0.00000 0.00000 0.02339 0.00000 0.00000
|
|
9 8PY 0.00000 0.02339 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.01871 -0.05011
|
|
11 9PX 0.00000 0.00000 0.24126 0.00000 0.00000
|
|
12 9PY 0.00000 0.24126 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.20517 0.38709
|
|
14 10PX 0.00000 0.00000 1.33534 0.00000 0.00000
|
|
15 10PY 0.00000 1.33534 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 1.07681 1.71388
|
|
17 11PX 0.00000 0.00000 -3.70497 0.00000 0.00000
|
|
18 11PY 0.00000 -3.70497 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -2.75639 -2.84747
|
|
20 12PX 0.00000 0.00000 -1.73671 0.00000 0.00000
|
|
21 12PY 0.00000 -1.73671 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -5.53253 -9.06422
|
|
23 13PX 0.00000 0.00000 -0.21095 0.00000 0.00000
|
|
24 13PY 0.00000 -0.21095 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.85531 -0.65432
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.46284 -0.24171
|
|
27 14D+1 0.00000 0.00000 -0.09775 0.00000 0.00000
|
|
28 14D-1 0.00000 -0.09775 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 1.80636 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 1.80636 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.23682 -0.63147
|
|
32 15D+1 0.00000 0.00000 0.99824 0.00000 0.00000
|
|
33 15D-1 0.00000 0.99824 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 4.09891 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 4.09891 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.09206 0.06021
|
|
37 16D+1 0.00000 0.00000 0.24874 0.00000 0.00000
|
|
38 16D-1 0.00000 0.24874 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 -0.69127 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.69127 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.09167 -0.06357
|
|
42 17D+1 0.00000 0.00000 0.06124 0.00000 0.00000
|
|
43 17D-1 0.00000 0.06124 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.01102 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.01102 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.79983 1.14857
|
|
47 18F+1 0.00000 0.00000 0.62207 0.00000 0.00000
|
|
48 18F-1 0.00000 0.62207 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.61223 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.61223 0.00000 0.00000
|
|
51 18F+3 0.65762 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.98982 -1.25151
|
|
53 19F 0 0.00000 0.00000 0.00000 0.61438 0.15106
|
|
54 19F+1 0.00000 0.00000 0.99280 0.00000 0.00000
|
|
55 19F-1 0.00000 0.99280 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 -3.01076 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 -3.01076 0.00000 0.00000
|
|
58 19F+3 2.69704 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -0.09943 -0.43767
|
|
60 20F 0 0.00000 0.00000 0.00000 0.06623 0.70290
|
|
61 20F+1 0.00000 0.00000 -0.24026 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.24026 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.80556 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.80556 0.00000 0.00000
|
|
65 20F+3 -0.23936 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.37897 -0.66728
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.60531 -0.02611
|
|
68 21G+1 0.00000 0.00000 -0.99491 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.99491 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.62436 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.62436 0.00000 0.00000
|
|
72 21G+3 -1.87687 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.39151 0.63041
|
|
74 21G+4 0.00000 -0.45318 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.45318 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.43701 -0.32700
|
|
77 22G+1 0.00000 0.00000 0.17565 0.00000 0.00000
|
|
78 22G-1 0.00000 0.17565 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.01427 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.01427 0.00000 0.00000
|
|
81 22G+3 0.21589 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.24685 0.15542
|
|
83 22G+4 0.00000 0.25838 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.25838 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.44976 -0.15287
|
|
86 23H+1 0.00000 0.00000 -0.06318 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.06318 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.32420 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.32420 0.00000 0.00000
|
|
90 23H+3 0.44776 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.09118 -0.19915
|
|
92 23H+4 0.00000 -0.08013 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.08013 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.21450 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.21450 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.01375 0.00000 -0.01007 -0.02015
|
|
97 2S 0.00000 -0.66706 0.00000 0.67024 0.83661
|
|
98 3S 0.00000 4.13918 0.00000 -2.47595 -3.27841
|
|
99 4S 0.00000 2.04353 0.00000 -4.84761 -7.19633
|
|
100 5S 0.00000 0.30066 0.00000 -0.36088 -0.11106
|
|
101 6PX -0.00302 0.00000 -0.01904 0.00000 0.00000
|
|
102 6PY 0.00000 0.00248 0.00000 -0.01781 0.03861
|
|
103 6PZ 0.00000 -0.00938 0.00000 -0.02653 -0.01695
|
|
104 7PX 0.02176 0.00000 0.10421 0.00000 0.00000
|
|
105 7PY 0.00000 0.01419 0.00000 0.11422 -0.27230
|
|
106 7PZ 0.00000 0.04084 0.00000 0.17137 0.12342
|
|
107 8PX 1.16414 0.00000 -0.95905 0.00000 0.00000
|
|
108 8PY 0.00000 -1.34169 0.00000 0.60281 1.18291
|
|
109 8PZ 0.00000 1.66907 0.00000 -0.67486 -0.80016
|
|
110 9PX 1.17428 0.00000 -1.28918 0.00000 0.00000
|
|
111 9PY 0.00000 -0.79709 0.00000 2.13565 2.90712
|
|
112 9PZ 0.00000 1.85308 0.00000 -1.37008 -1.89709
|
|
113 10D 0 0.00000 -0.00869 0.00000 -0.06022 0.02716
|
|
114 10D+1 -0.05002 0.00000 -0.04542 0.00000 0.00000
|
|
115 10D-1 0.00000 0.03225 0.00000 0.00622 0.01153
|
|
116 10D+2 0.00000 0.02069 0.00000 -0.00568 0.00797
|
|
117 10D-2 -0.02737 0.00000 0.03926 0.00000 0.00000
|
|
118 11D 0 0.00000 0.02241 0.00000 0.37304 -0.16258
|
|
119 11D+1 0.26873 0.00000 0.28820 0.00000 0.00000
|
|
120 11D-1 0.00000 -0.19512 0.00000 -0.07437 -0.12593
|
|
121 11D+2 0.00000 -0.14941 0.00000 0.03813 -0.09208
|
|
122 11D-2 0.18973 0.00000 -0.29336 0.00000 0.00000
|
|
123 12D 0 0.00000 0.69597 0.00000 -0.05650 0.02049
|
|
124 12D+1 0.77013 0.00000 -0.38228 0.00000 0.00000
|
|
125 12D-1 0.00000 -1.26174 0.00000 0.70954 0.73838
|
|
126 12D+2 0.00000 -0.18246 0.00000 0.39032 0.54260
|
|
127 12D-2 -1.20415 0.00000 1.43879 0.00000 0.00000
|
|
128 13F 0 0.00000 0.02299 0.00000 -0.02227 0.00660
|
|
129 13F+1 -0.03689 0.00000 -0.04358 0.00000 0.00000
|
|
130 13F-1 0.00000 0.04877 0.00000 0.01280 -0.02842
|
|
131 13F+2 0.00000 0.03001 0.00000 -0.01045 0.01773
|
|
132 13F-2 0.06435 0.00000 -0.00330 0.00000 0.00000
|
|
133 13F+3 0.00864 0.00000 -0.03105 0.00000 0.00000
|
|
134 13F-3 0.00000 -0.01116 0.00000 0.01578 -0.00934
|
|
135 14F 0 0.00000 -0.23149 0.00000 0.21548 -0.03184
|
|
136 14F+1 0.33647 0.00000 0.37549 0.00000 0.00000
|
|
137 14F-1 0.00000 -0.54356 0.00000 -0.09609 0.25006
|
|
138 14F+2 0.00000 -0.37549 0.00000 0.13284 -0.10756
|
|
139 14F-2 -0.64978 0.00000 0.10354 0.00000 0.00000
|
|
140 14F+3 -0.15068 0.00000 0.34928 0.00000 0.00000
|
|
141 14F-3 0.00000 0.10592 0.00000 -0.12207 0.03091
|
|
142 15G 0 0.00000 -0.00533 0.00000 0.00456 0.00076
|
|
143 15G+1 -0.00424 0.00000 0.00141 0.00000 0.00000
|
|
144 15G-1 0.00000 -0.00631 0.00000 -0.00047 -0.00635
|
|
145 15G+2 0.00000 -0.01069 0.00000 0.00783 -0.00088
|
|
146 15G-2 0.00269 0.00000 0.00381 0.00000 0.00000
|
|
147 15G+3 -0.00903 0.00000 0.01520 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00256 0.00000 -0.00442 -0.00812
|
|
149 15G+4 0.00000 -0.00291 0.00000 0.00554 -0.00636
|
|
150 15G-4 0.01016 0.00000 -0.01555 0.00000 0.00000
|
|
151 3 H 1S 0.00000 -0.00687 0.01191 -0.01007 -0.02015
|
|
152 2S 0.00000 0.33353 -0.57769 0.67024 0.83661
|
|
153 3S 0.00000 -2.06959 3.58464 -2.47595 -3.27841
|
|
154 4S 0.00000 -1.02177 1.76975 -4.84761 -7.19633
|
|
155 5S 0.00000 -0.15033 0.26038 -0.36088 -0.11106
|
|
156 6PX 0.00151 -0.00932 -0.00290 -0.01542 0.03343
|
|
157 6PY 0.00261 -0.01366 -0.00932 0.00890 -0.01930
|
|
158 6PZ 0.00000 0.00469 -0.00812 -0.02653 -0.01695
|
|
159 7PX -0.01088 0.03898 0.03670 0.09891 -0.23582
|
|
160 7PY -0.01884 0.08171 0.03898 -0.05711 0.13615
|
|
161 7PZ 0.00000 -0.02042 0.03537 0.17137 0.12342
|
|
162 8PX -0.58207 0.16569 -1.24603 0.52205 1.02443
|
|
163 8PY -1.00817 -1.05471 0.16569 -0.30140 -0.59146
|
|
164 8PZ 0.00000 -0.83453 1.44545 -0.67486 -0.80016
|
|
165 9PX -0.58714 -0.21308 -0.92012 1.84953 2.51764
|
|
166 9PY -1.01695 -1.16616 -0.21308 -1.06782 -1.45356
|
|
167 9PZ 0.00000 -0.92654 1.60482 -1.37008 -1.89709
|
|
168 10D 0 0.00000 0.00434 -0.00752 -0.06022 0.02716
|
|
169 10D+1 0.02501 -0.03363 0.01283 0.00538 0.00998
|
|
170 10D-1 0.04332 -0.02600 -0.03363 -0.00311 -0.00576
|
|
171 10D+2 0.02371 0.03462 0.00804 0.00284 -0.00399
|
|
172 10D-2 0.01369 0.00804 0.02533 -0.00492 0.00690
|
|
173 11D 0 0.00000 -0.01121 0.01941 0.37304 -0.16258
|
|
174 11D+1 -0.13436 0.20929 -0.07429 -0.06441 -0.10905
|
|
175 11D-1 -0.23272 0.16737 0.20929 0.03719 0.06296
|
|
176 11D+2 -0.16431 -0.25737 -0.06233 -0.01907 0.04604
|
|
177 11D-2 -0.09486 -0.06233 -0.18540 0.03303 -0.07974
|
|
178 12D 0 0.00000 -0.34799 0.60273 -0.05650 0.02049
|
|
179 12D+1 -0.38507 0.38082 -1.04188 0.61448 0.63946
|
|
180 12D-1 -0.66696 -0.60215 0.38082 -0.35477 -0.36919
|
|
181 12D+2 1.04283 1.03347 0.70202 -0.19516 -0.27130
|
|
182 12D-2 0.60208 0.70202 0.22285 0.33803 0.46990
|
|
183 13F 0 0.00000 -0.01150 0.01991 -0.02227 0.00660
|
|
184 13F+1 0.01844 -0.03999 0.02568 0.01108 -0.02461
|
|
185 13F-1 0.03194 -0.02049 -0.03999 -0.00640 0.01421
|
|
186 13F+2 -0.05572 0.00502 -0.01443 0.00523 -0.00887
|
|
187 13F-2 -0.03217 -0.01443 0.02168 -0.00905 0.01536
|
|
188 13F+3 0.00864 0.02689 0.01553 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00558 -0.00967 0.01578 -0.00934
|
|
190 14F 0 0.00000 0.11574 -0.20047 0.21548 -0.03184
|
|
191 14F+1 -0.16823 0.39796 -0.31379 -0.08322 0.21655
|
|
192 14F-1 -0.29139 0.14573 0.39796 0.04805 -0.12503
|
|
193 14F+2 0.56273 -0.01621 0.20743 -0.06642 0.05378
|
|
194 14F-2 0.32489 0.20743 -0.25573 0.11505 -0.09315
|
|
195 14F+3 -0.15068 -0.30249 -0.17464 0.00000 0.00000
|
|
196 14F-3 0.00000 -0.05296 0.09173 -0.12207 0.03091
|
|
197 15G 0 0.00000 0.00267 -0.00462 0.00456 0.00076
|
|
198 15G+1 0.00212 0.00334 -0.00438 -0.00041 -0.00550
|
|
199 15G-1 0.00367 -0.00052 0.00334 0.00024 0.00317
|
|
200 15G+2 -0.00233 0.00019 0.00628 -0.00391 0.00044
|
|
201 15G-2 -0.00135 0.00628 -0.00706 0.00678 -0.00076
|
|
202 15G+3 -0.00903 -0.01316 -0.00760 0.00000 0.00000
|
|
203 15G-3 0.00000 -0.00128 0.00222 -0.00442 -0.00812
|
|
204 15G+4 0.00880 0.01093 0.00799 -0.00277 0.00318
|
|
205 15G-4 -0.00508 -0.00799 -0.00170 -0.00480 0.00551
|
|
206 4 H 1S 0.00000 -0.00687 -0.01191 -0.01007 -0.02015
|
|
207 2S 0.00000 0.33353 0.57769 0.67024 0.83661
|
|
208 3S 0.00000 -2.06959 -3.58464 -2.47595 -3.27841
|
|
209 4S 0.00000 -1.02177 -1.76975 -4.84761 -7.19633
|
|
210 5S 0.00000 -0.15033 -0.26038 -0.36088 -0.11106
|
|
211 6PX 0.00151 0.00932 -0.00290 0.01542 -0.03343
|
|
212 6PY -0.00261 -0.01366 0.00932 0.00890 -0.01930
|
|
213 6PZ 0.00000 0.00469 0.00812 -0.02653 -0.01695
|
|
214 7PX -0.01088 -0.03898 0.03670 -0.09891 0.23582
|
|
215 7PY 0.01884 0.08171 -0.03898 -0.05711 0.13615
|
|
216 7PZ 0.00000 -0.02042 -0.03537 0.17137 0.12342
|
|
217 8PX -0.58207 -0.16569 -1.24603 -0.52205 -1.02443
|
|
218 8PY 1.00817 -1.05471 -0.16569 -0.30140 -0.59146
|
|
219 8PZ 0.00000 -0.83453 -1.44545 -0.67486 -0.80016
|
|
220 9PX -0.58714 0.21308 -0.92012 -1.84953 -2.51764
|
|
221 9PY 1.01695 -1.16616 0.21308 -1.06782 -1.45356
|
|
222 9PZ 0.00000 -0.92654 -1.60482 -1.37008 -1.89709
|
|
223 10D 0 0.00000 0.00434 0.00752 -0.06022 0.02716
|
|
224 10D+1 0.02501 0.03363 0.01283 -0.00538 -0.00998
|
|
225 10D-1 -0.04332 -0.02600 0.03363 -0.00311 -0.00576
|
|
226 10D+2 -0.02371 0.03462 -0.00804 0.00284 -0.00399
|
|
227 10D-2 0.01369 -0.00804 0.02533 0.00492 -0.00690
|
|
228 11D 0 0.00000 -0.01121 -0.01941 0.37304 -0.16258
|
|
229 11D+1 -0.13436 -0.20929 -0.07429 0.06441 0.10905
|
|
230 11D-1 0.23272 0.16737 -0.20929 0.03719 0.06296
|
|
231 11D+2 0.16431 -0.25737 0.06233 -0.01907 0.04604
|
|
232 11D-2 -0.09486 0.06233 -0.18540 -0.03303 0.07974
|
|
233 12D 0 0.00000 -0.34799 -0.60273 -0.05650 0.02049
|
|
234 12D+1 -0.38507 -0.38082 -1.04188 -0.61448 -0.63946
|
|
235 12D-1 0.66696 -0.60215 -0.38082 -0.35477 -0.36919
|
|
236 12D+2 -1.04283 1.03347 -0.70202 -0.19516 -0.27130
|
|
237 12D-2 0.60208 -0.70202 0.22285 -0.33803 -0.46990
|
|
238 13F 0 0.00000 -0.01150 -0.01991 -0.02227 0.00660
|
|
239 13F+1 0.01844 0.03999 0.02568 -0.01108 0.02461
|
|
240 13F-1 -0.03194 -0.02049 0.03999 -0.00640 0.01421
|
|
241 13F+2 0.05572 0.00502 0.01443 0.00523 -0.00887
|
|
242 13F-2 -0.03217 0.01443 0.02168 0.00905 -0.01536
|
|
243 13F+3 0.00864 -0.02689 0.01553 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00558 0.00967 0.01578 -0.00934
|
|
245 14F 0 0.00000 0.11574 0.20047 0.21548 -0.03184
|
|
246 14F+1 -0.16823 -0.39796 -0.31379 0.08322 -0.21655
|
|
247 14F-1 0.29139 0.14573 -0.39796 0.04805 -0.12503
|
|
248 14F+2 -0.56273 -0.01621 -0.20743 -0.06642 0.05378
|
|
249 14F-2 0.32489 -0.20743 -0.25573 -0.11505 0.09315
|
|
250 14F+3 -0.15068 0.30249 -0.17464 0.00000 0.00000
|
|
251 14F-3 0.00000 -0.05296 -0.09173 -0.12207 0.03091
|
|
252 15G 0 0.00000 0.00267 0.00462 0.00456 0.00076
|
|
253 15G+1 0.00212 -0.00334 -0.00438 0.00041 0.00550
|
|
254 15G-1 -0.00367 -0.00052 -0.00334 0.00024 0.00317
|
|
255 15G+2 0.00233 0.00019 -0.00628 -0.00391 0.00044
|
|
256 15G-2 -0.00135 -0.00628 -0.00706 -0.00678 0.00076
|
|
257 15G+3 -0.00903 0.01316 -0.00760 0.00000 0.00000
|
|
258 15G-3 0.00000 -0.00128 -0.00222 -0.00442 -0.00812
|
|
259 15G+4 -0.00880 0.01093 -0.00799 -0.00277 0.00318
|
|
260 15G-4 -0.00508 0.00799 -0.00170 0.00480 -0.00551
|
|
121 122 123 124 125
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.71479 4.71479 4.84804 4.90487 4.90487
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.04184 0.00000 0.00000 0.02952
|
|
9 8PY -0.04184 0.00000 0.00000 -0.02952 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.03340 0.00000 0.00000 -0.09043
|
|
12 9PY 0.03340 0.00000 0.00000 0.09043 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.06706 0.00000 0.00000 -0.25608
|
|
15 10PY -0.06706 0.00000 0.00000 0.25608 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 1.07244 0.00000 0.00000 -0.56237
|
|
18 11PY 1.07244 0.00000 0.00000 0.56237 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.23240 0.00000 0.00000 0.02186
|
|
21 12PY -0.23240 0.00000 0.00000 -0.02186 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.14923 0.00000 0.00000 -0.13500
|
|
24 13PY 0.14923 0.00000 0.00000 0.13500 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.45438 0.00000 0.00000 0.40883
|
|
28 14D-1 -0.45438 0.00000 0.00000 -0.40883 0.00000
|
|
29 14D+2 0.90463 0.00000 0.00000 0.07182 0.00000
|
|
30 14D-2 0.00000 0.90463 0.00000 0.00000 -0.07182
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -2.06287 0.00000 0.00000 1.35458
|
|
33 15D-1 -2.06287 0.00000 0.00000 -1.35458 0.00000
|
|
34 15D+2 1.70089 0.00000 0.00000 0.15320 0.00000
|
|
35 15D-2 0.00000 1.70089 0.00000 0.00000 -0.15320
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.26024 0.00000 0.00000 -0.07959
|
|
38 16D-1 0.26024 0.00000 0.00000 0.07959 0.00000
|
|
39 16D+2 -0.54924 0.00000 0.00000 -0.15271 0.00000
|
|
40 16D-2 0.00000 -0.54924 0.00000 0.00000 0.15271
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.03475 0.00000 0.00000 0.07486
|
|
43 17D-1 -0.03475 0.00000 0.00000 -0.07486 0.00000
|
|
44 17D+2 -0.03062 0.00000 0.00000 0.05367 0.00000
|
|
45 17D-2 0.00000 -0.03062 0.00000 0.00000 -0.05367
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.09179 0.00000 0.00000 -0.65544
|
|
48 18F-1 0.09179 0.00000 0.00000 0.65544 0.00000
|
|
49 18F+2 -0.43738 0.00000 0.00000 0.06692 0.00000
|
|
50 18F-2 0.00000 -0.43738 0.00000 0.00000 -0.06692
|
|
51 18F+3 0.00000 0.00000 -0.25221 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 2.76950 0.00000 0.00000 -0.76567
|
|
55 19F-1 2.76950 0.00000 0.00000 0.76567 0.00000
|
|
56 19F+2 -0.35623 0.00000 0.00000 0.45954 0.00000
|
|
57 19F-2 0.00000 -0.35623 0.00000 0.00000 -0.45954
|
|
58 19F+3 0.00000 0.00000 2.62170 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -1.20422 0.00000 0.00000 -0.55616
|
|
62 20F-1 -1.20422 0.00000 0.00000 0.55616 0.00000
|
|
63 20F+2 -0.05101 0.00000 0.00000 -0.12209 0.00000
|
|
64 20F-2 0.00000 -0.05101 0.00000 0.00000 0.12209
|
|
65 20F+3 0.00000 0.00000 -1.58163 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.59820 0.00000 0.00000 0.87374
|
|
69 21G-1 -0.59820 0.00000 0.00000 -0.87374 0.00000
|
|
70 21G+2 0.04993 0.00000 0.00000 -0.50887 0.00000
|
|
71 21G-2 0.00000 0.04993 0.00000 0.00000 0.50887
|
|
72 21G+3 0.00000 0.00000 -0.38642 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.05748 0.00000 0.00000 -0.21868 0.00000
|
|
75 21G-4 0.00000 -0.05748 0.00000 0.00000 -0.21868
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.09349 0.00000 0.00000 -0.44730
|
|
78 22G-1 -0.09349 0.00000 0.00000 0.44730 0.00000
|
|
79 22G+2 -0.34668 0.00000 0.00000 0.01772 0.00000
|
|
80 22G-2 0.00000 -0.34668 0.00000 0.00000 -0.01772
|
|
81 22G+3 0.00000 0.00000 -0.54384 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.11514 0.00000 0.00000 -0.29199 0.00000
|
|
84 22G-4 0.00000 0.11514 0.00000 0.00000 -0.29199
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.07705 0.00000 0.00000 0.03985
|
|
87 23H-1 -0.07705 0.00000 0.00000 -0.03985 0.00000
|
|
88 23H+2 0.12067 0.00000 0.00000 0.45750 0.00000
|
|
89 23H-2 0.00000 0.12067 0.00000 0.00000 -0.45750
|
|
90 23H+3 0.00000 0.00000 0.01391 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.26007 0.00000 0.00000 0.18715 0.00000
|
|
93 23H-4 0.00000 0.26007 0.00000 0.00000 0.18715
|
|
94 23H+5 0.00000 0.24903 0.00000 0.00000 0.31657
|
|
95 23H-5 -0.24903 0.00000 0.00000 0.31657 0.00000
|
|
96 2 H 1S -0.00385 0.00000 0.00000 -0.00788 0.00000
|
|
97 2S 0.23926 0.00000 0.00000 0.36639 0.00000
|
|
98 3S -0.70263 0.00000 0.00000 -0.85397 0.00000
|
|
99 4S 0.42902 0.00000 0.00000 -1.12468 0.00000
|
|
100 5S -0.23448 0.00000 0.00000 -0.13028 0.00000
|
|
101 6PX 0.00000 0.00671 0.00787 0.00000 -0.03466
|
|
102 6PY -0.01086 0.00000 0.00000 -0.02212 0.00000
|
|
103 6PZ 0.01493 0.00000 0.00000 -0.01849 0.00000
|
|
104 7PX 0.00000 -0.04432 -0.04683 0.00000 0.24034
|
|
105 7PY 0.07636 0.00000 0.00000 0.16380 0.00000
|
|
106 7PZ -0.08160 0.00000 0.00000 0.12012 0.00000
|
|
107 8PX 0.00000 -0.55583 0.57548 0.00000 -0.39137
|
|
108 8PY 0.83576 0.00000 0.00000 0.64398 0.00000
|
|
109 8PZ 0.64930 0.00000 0.00000 0.33760 0.00000
|
|
110 9PX 0.00000 -0.93694 0.42376 0.00000 -0.02682
|
|
111 9PY 0.66675 0.00000 0.00000 1.48355 0.00000
|
|
112 9PZ 0.80190 0.00000 0.00000 0.50923 0.00000
|
|
113 10D 0 0.04949 0.00000 0.00000 0.01558 0.00000
|
|
114 10D+1 0.00000 -0.00367 0.02346 0.00000 -0.01170
|
|
115 10D-1 -0.04785 0.00000 0.00000 0.01624 0.00000
|
|
116 10D+2 0.00956 0.00000 0.00000 -0.02207 0.00000
|
|
117 10D-2 0.00000 -0.00981 -0.04495 0.00000 0.04573
|
|
118 11D 0 -0.34589 0.00000 0.00000 -0.11516 0.00000
|
|
119 11D+1 0.00000 0.03782 -0.16836 0.00000 0.08555
|
|
120 11D-1 0.33003 0.00000 0.00000 -0.09490 0.00000
|
|
121 11D+2 -0.07137 0.00000 0.00000 0.09462 0.00000
|
|
122 11D-2 0.00000 0.02097 0.30530 0.00000 -0.29992
|
|
123 12D 0 1.21660 0.00000 0.00000 0.99859 0.00000
|
|
124 12D+1 0.00000 -0.28049 0.57038 0.00000 -0.20538
|
|
125 12D-1 -0.48069 0.00000 0.00000 -0.05750 0.00000
|
|
126 12D+2 0.85338 0.00000 0.00000 0.88558 0.00000
|
|
127 12D-2 0.00000 0.95062 -0.66942 0.00000 0.18470
|
|
128 13F 0 -0.02236 0.00000 0.00000 -0.03066 0.00000
|
|
129 13F+1 0.00000 -0.01198 -0.01405 0.00000 0.02520
|
|
130 13F-1 0.01345 0.00000 0.00000 0.05309 0.00000
|
|
131 13F+2 -0.01886 0.00000 0.00000 -0.02429 0.00000
|
|
132 13F-2 0.00000 -0.00828 0.00401 0.00000 0.01376
|
|
133 13F+3 0.00000 -0.06338 -0.01070 0.00000 0.02741
|
|
134 13F-3 0.02624 0.00000 0.00000 0.02487 0.00000
|
|
135 14F 0 0.24362 0.00000 0.00000 0.26836 0.00000
|
|
136 14F+1 0.00000 0.12052 0.16583 0.00000 -0.20058
|
|
137 14F-1 -0.21290 0.00000 0.00000 -0.53111 0.00000
|
|
138 14F+2 0.20253 0.00000 0.00000 0.21403 0.00000
|
|
139 14F-2 0.00000 0.14815 -0.11718 0.00000 -0.06659
|
|
140 14F+3 0.00000 0.64623 0.05984 0.00000 -0.19968
|
|
141 14F-3 -0.32426 0.00000 0.00000 -0.27550 0.00000
|
|
142 15G 0 -0.01127 0.00000 0.00000 -0.00503 0.00000
|
|
143 15G+1 0.00000 0.00313 0.00086 0.00000 0.01041
|
|
144 15G-1 -0.01423 0.00000 0.00000 0.00329 0.00000
|
|
145 15G+2 -0.01512 0.00000 0.00000 -0.00709 0.00000
|
|
146 15G-2 0.00000 0.00144 -0.01102 0.00000 -0.00298
|
|
147 15G+3 0.00000 0.00997 -0.01428 0.00000 0.00865
|
|
148 15G-3 -0.00344 0.00000 0.00000 -0.00313 0.00000
|
|
149 15G+4 -0.00635 0.00000 0.00000 -0.00793 0.00000
|
|
150 15G-4 0.00000 -0.00834 0.00756 0.00000 -0.00706
|
|
151 3 H 1S 0.00193 -0.00333 0.00000 0.00394 0.00683
|
|
152 2S -0.11963 0.20720 0.00000 -0.18319 -0.31730
|
|
153 3S 0.35132 -0.60850 0.00000 0.42698 0.73956
|
|
154 4S -0.21451 0.37154 0.00000 0.56234 0.97400
|
|
155 5S 0.11724 -0.20306 0.00000 0.06514 0.11283
|
|
156 6PX 0.00761 -0.00647 -0.00394 0.02459 0.00793
|
|
157 6PY 0.00232 0.00761 -0.00682 0.02046 -0.02459
|
|
158 6PZ -0.00747 0.01293 0.00000 0.00925 0.01601
|
|
159 7PX -0.05226 0.04619 0.02341 -0.17500 -0.06276
|
|
160 7PY -0.01415 -0.05226 0.04055 -0.13931 0.17500
|
|
161 7PZ 0.04080 -0.07067 0.00000 -0.06006 -0.10402
|
|
162 8PX -0.60258 0.48786 -0.28774 -0.10939 -0.58083
|
|
163 8PY -0.20793 -0.60258 -0.49838 0.45452 0.10939
|
|
164 8PZ -0.32465 0.56231 0.00000 -0.16880 -0.29237
|
|
165 9PX -0.69442 0.26583 -0.21188 -0.63078 -1.11937
|
|
166 9PY -0.53602 -0.69442 -0.36699 0.39100 0.63078
|
|
167 9PZ -0.40095 0.69447 0.00000 -0.25461 -0.44101
|
|
168 10D 0 -0.02475 0.04286 0.00000 -0.00779 -0.01350
|
|
169 10D+1 0.01913 -0.03680 -0.01173 -0.00196 -0.01510
|
|
170 10D-1 -0.01471 0.01913 -0.02032 0.01284 0.00196
|
|
171 10D+2 -0.00497 -0.00839 0.03893 -0.03981 0.01025
|
|
172 10D-2 -0.00839 0.00472 0.02247 -0.01025 0.02798
|
|
173 11D 0 0.17294 -0.29955 0.00000 0.05758 0.09973
|
|
174 11D+1 -0.12653 0.25698 0.08418 0.00405 0.09256
|
|
175 11D-1 0.11087 -0.12653 0.14580 -0.08789 -0.00405
|
|
176 11D+2 -0.00212 0.03998 -0.26439 0.24860 -0.08890
|
|
177 11D-2 0.03998 -0.04828 -0.15265 0.08890 -0.14595
|
|
178 12D 0 -0.60830 1.05361 0.00000 -0.49929 -0.86480
|
|
179 12D+1 0.08669 -0.43064 -0.28519 0.11383 -0.00822
|
|
180 12D-1 -0.33054 0.08669 -0.49396 0.13966 -0.11383
|
|
181 12D+2 0.92631 0.04211 0.57973 0.08287 0.46344
|
|
182 12D-2 0.04211 0.87769 0.33471 -0.46344 -0.61801
|
|
183 13F 0 0.01118 -0.01936 0.00000 0.01533 0.02655
|
|
184 13F+1 -0.01101 0.00709 0.00703 -0.03390 -0.03351
|
|
185 13F-1 -0.00562 -0.01101 0.01217 -0.00563 0.03390
|
|
186 13F+2 -0.01093 0.00458 -0.00347 -0.01639 -0.00456
|
|
187 13F-2 0.00458 -0.01622 -0.00200 0.00456 0.02166
|
|
188 13F+3 0.05489 0.03169 -0.01070 0.02374 -0.01370
|
|
189 13F-3 -0.01312 0.02272 0.00000 -0.01244 -0.02154
|
|
190 14F 0 -0.12181 0.21098 0.00000 -0.13418 -0.23241
|
|
191 14F+1 0.14438 -0.12954 -0.08292 0.31683 0.34819
|
|
192 14F-1 0.03717 0.14438 -0.14362 0.01765 -0.31683
|
|
193 14F+2 0.16175 -0.02355 0.10148 0.10345 0.06384
|
|
194 14F-2 -0.02355 0.18894 0.05859 -0.06384 -0.17717
|
|
195 14F+3 -0.55966 -0.32312 0.05984 -0.17293 0.09984
|
|
196 14F-3 0.16213 -0.28082 0.00000 0.13775 0.23859
|
|
197 15G 0 0.00564 -0.00976 0.00000 0.00252 0.00436
|
|
198 15G+1 0.00752 -0.00989 -0.00043 -0.00593 0.00013
|
|
199 15G-1 -0.00121 0.00752 -0.00074 -0.00698 0.00593
|
|
200 15G+2 -0.00270 0.00717 0.00954 0.00046 -0.00436
|
|
201 15G-2 0.00717 -0.01098 0.00551 0.00436 0.00457
|
|
202 15G+3 -0.00864 -0.00499 -0.01428 0.00749 -0.00432
|
|
203 15G-3 0.00172 -0.00298 0.00000 0.00157 0.00271
|
|
204 15G+4 0.00467 0.00636 0.00655 -0.00728 -0.00038
|
|
205 15G-4 -0.00636 0.00268 -0.00378 -0.00038 -0.00771
|
|
206 4 H 1S 0.00193 0.00333 0.00000 0.00394 -0.00683
|
|
207 2S -0.11963 -0.20720 0.00000 -0.18319 0.31730
|
|
208 3S 0.35132 0.60850 0.00000 0.42698 -0.73956
|
|
209 4S -0.21451 -0.37154 0.00000 0.56234 -0.97400
|
|
210 5S 0.11724 0.20306 0.00000 0.06514 -0.11283
|
|
211 6PX -0.00761 -0.00647 -0.00394 -0.02459 0.00793
|
|
212 6PY 0.00232 -0.00761 0.00682 0.02046 0.02459
|
|
213 6PZ -0.00747 -0.01293 0.00000 0.00925 -0.01601
|
|
214 7PX 0.05226 0.04619 0.02341 0.17500 -0.06276
|
|
215 7PY -0.01415 0.05226 -0.04055 -0.13931 -0.17500
|
|
216 7PZ 0.04080 0.07067 0.00000 -0.06006 0.10402
|
|
217 8PX 0.60258 0.48786 -0.28774 0.10939 -0.58083
|
|
218 8PY -0.20793 0.60258 0.49838 0.45452 -0.10939
|
|
219 8PZ -0.32465 -0.56231 0.00000 -0.16880 0.29237
|
|
220 9PX 0.69442 0.26583 -0.21188 0.63078 -1.11937
|
|
221 9PY -0.53602 0.69442 0.36699 0.39100 -0.63078
|
|
222 9PZ -0.40095 -0.69447 0.00000 -0.25461 0.44101
|
|
223 10D 0 -0.02475 -0.04286 0.00000 -0.00779 0.01350
|
|
224 10D+1 -0.01913 -0.03680 -0.01173 0.00196 -0.01510
|
|
225 10D-1 -0.01471 -0.01913 0.02032 0.01284 -0.00196
|
|
226 10D+2 -0.00497 0.00839 -0.03893 -0.03981 -0.01025
|
|
227 10D-2 0.00839 0.00472 0.02247 0.01025 0.02798
|
|
228 11D 0 0.17294 0.29955 0.00000 0.05758 -0.09973
|
|
229 11D+1 0.12653 0.25698 0.08418 -0.00405 0.09256
|
|
230 11D-1 0.11087 0.12653 -0.14580 -0.08789 0.00405
|
|
231 11D+2 -0.00212 -0.03998 0.26439 0.24860 0.08890
|
|
232 11D-2 -0.03998 -0.04828 -0.15265 -0.08890 -0.14595
|
|
233 12D 0 -0.60830 -1.05361 0.00000 -0.49929 0.86480
|
|
234 12D+1 -0.08669 -0.43064 -0.28519 -0.11383 -0.00822
|
|
235 12D-1 -0.33054 -0.08669 0.49396 0.13966 0.11383
|
|
236 12D+2 0.92631 -0.04211 -0.57973 0.08287 -0.46344
|
|
237 12D-2 -0.04211 0.87769 0.33471 0.46344 -0.61801
|
|
238 13F 0 0.01118 0.01936 0.00000 0.01533 -0.02655
|
|
239 13F+1 0.01101 0.00709 0.00703 0.03390 -0.03351
|
|
240 13F-1 -0.00562 0.01101 -0.01217 -0.00563 -0.03390
|
|
241 13F+2 -0.01093 -0.00458 0.00347 -0.01639 0.00456
|
|
242 13F-2 -0.00458 -0.01622 -0.00200 -0.00456 0.02166
|
|
243 13F+3 -0.05489 0.03169 -0.01070 -0.02374 -0.01370
|
|
244 13F-3 -0.01312 -0.02272 0.00000 -0.01244 0.02154
|
|
245 14F 0 -0.12181 -0.21098 0.00000 -0.13418 0.23241
|
|
246 14F+1 -0.14438 -0.12954 -0.08292 -0.31683 0.34819
|
|
247 14F-1 0.03717 -0.14438 0.14362 0.01765 0.31683
|
|
248 14F+2 0.16175 0.02355 -0.10148 0.10345 -0.06384
|
|
249 14F-2 0.02355 0.18894 0.05859 0.06384 -0.17717
|
|
250 14F+3 0.55966 -0.32312 0.05984 0.17293 0.09984
|
|
251 14F-3 0.16213 0.28082 0.00000 0.13775 -0.23859
|
|
252 15G 0 0.00564 0.00976 0.00000 0.00252 -0.00436
|
|
253 15G+1 -0.00752 -0.00989 -0.00043 0.00593 0.00013
|
|
254 15G-1 -0.00121 -0.00752 0.00074 -0.00698 -0.00593
|
|
255 15G+2 -0.00270 -0.00717 -0.00954 0.00046 0.00436
|
|
256 15G-2 -0.00717 -0.01098 0.00551 -0.00436 0.00457
|
|
257 15G+3 0.00864 -0.00499 -0.01428 -0.00749 -0.00432
|
|
258 15G-3 0.00172 0.00298 0.00000 0.00157 -0.00271
|
|
259 15G+4 0.00467 -0.00636 -0.00655 -0.00728 0.00038
|
|
260 15G-4 0.00636 0.00268 -0.00378 0.00038 -0.00771
|
|
126 127 128 129 130
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.92980 4.95130 4.95130 5.01355 5.01355
|
|
1 1 P 1S 0.07025 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01347 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.83590 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.77419 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -3.49197 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 4.33482 0.00000 0.00000 0.00000 0.00000
|
|
7 7S -2.01524 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.00188 -0.02974 0.00000
|
|
9 8PY 0.00000 -0.00188 0.00000 0.00000 -0.02974
|
|
10 8PZ 0.00148 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.13672 0.16019 0.00000
|
|
12 9PY 0.00000 0.13672 0.00000 0.00000 0.16019
|
|
13 9PZ 0.03935 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.89457 0.59662 0.00000
|
|
15 10PY 0.00000 0.89457 0.00000 0.00000 0.59662
|
|
16 10PZ 0.23215 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -3.37009 -0.21198 0.00000
|
|
18 11PY 0.00000 -3.37009 0.00000 0.00000 -0.21198
|
|
19 11PZ -0.07990 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -7.82782 -0.15326 0.00000
|
|
21 12PY 0.00000 -7.82782 0.00000 0.00000 -0.15326
|
|
22 12PZ -0.89141 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.44840 0.00696 0.00000
|
|
24 13PY 0.00000 -0.44840 0.00000 0.00000 0.00696
|
|
25 13PZ 0.46103 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.15444 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 2.85666 0.59096 0.00000
|
|
28 14D-1 0.00000 2.85666 0.00000 0.00000 0.59096
|
|
29 14D+2 0.00000 2.37001 0.00000 0.00000 0.65036
|
|
30 14D-2 0.00000 0.00000 2.37001 0.65036 0.00000
|
|
31 15D 0 -0.79362 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 3.11485 1.21518 0.00000
|
|
33 15D-1 0.00000 3.11485 0.00000 0.00000 1.21518
|
|
34 15D+2 0.00000 2.41220 0.00000 0.00000 1.86770
|
|
35 15D-2 0.00000 0.00000 2.41220 1.86770 0.00000
|
|
36 16D 0 0.18362 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.22935 -0.45769 0.00000
|
|
38 16D-1 0.00000 -0.22935 0.00000 0.00000 -0.45769
|
|
39 16D+2 0.00000 -0.15759 0.00000 0.00000 -0.54551
|
|
40 16D-2 0.00000 0.00000 -0.15759 -0.54551 0.00000
|
|
41 17D 0 -0.00263 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.02253 -0.06233 0.00000
|
|
43 17D-1 0.00000 -0.02253 0.00000 0.00000 -0.06233
|
|
44 17D+2 0.00000 0.02153 0.00000 0.00000 -0.02468
|
|
45 17D-2 0.00000 0.00000 0.02153 -0.02468 0.00000
|
|
46 18F 0 -0.26149 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.44477 -0.46435 0.00000
|
|
48 18F-1 0.00000 -0.44477 0.00000 0.00000 -0.46435
|
|
49 18F+2 0.00000 -1.34263 0.00000 0.00000 -0.41087
|
|
50 18F-2 0.00000 0.00000 -1.34263 -0.41087 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.17243 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 1.50856 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.66445 -1.10603 0.00000
|
|
55 19F-1 0.00000 -0.66445 0.00000 0.00000 -1.10603
|
|
56 19F+2 0.00000 -0.39791 0.00000 0.00000 -1.56957
|
|
57 19F-2 0.00000 0.00000 -0.39791 -1.56957 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.84369 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 -0.65737 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.16341 0.32665 0.00000
|
|
62 20F-1 0.00000 -0.16341 0.00000 0.00000 0.32665
|
|
63 20F+2 0.00000 -0.92736 0.00000 0.00000 0.33122
|
|
64 20F-2 0.00000 0.00000 -0.92736 0.33122 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.30375 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.21238 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.00557 0.07748 0.00000
|
|
69 21G-1 0.00000 -0.00557 0.00000 0.00000 0.07748
|
|
70 21G+2 0.00000 0.65731 0.00000 0.00000 0.52463
|
|
71 21G-2 0.00000 0.00000 0.65731 0.52463 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.08198 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.11480 0.00000 0.00000 0.28151
|
|
75 21G-4 0.00000 0.00000 -0.11480 -0.28151 0.00000
|
|
76 22G 0 -0.15753 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.23056 0.39207 0.00000
|
|
78 22G-1 0.00000 0.23056 0.00000 0.00000 0.39207
|
|
79 22G+2 0.00000 -0.11686 0.00000 0.00000 -0.03652
|
|
80 22G-2 0.00000 0.00000 -0.11686 -0.03652 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.83095 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.01708 0.00000 0.00000 0.17137
|
|
84 22G-4 0.00000 0.00000 0.01708 -0.17137 0.00000
|
|
85 23H 0 -0.26079 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.17034 0.30664 0.00000
|
|
87 23H-1 0.00000 -0.17034 0.00000 0.00000 0.30664
|
|
88 23H+2 0.00000 -0.18095 0.00000 0.00000 -0.25005
|
|
89 23H-2 0.00000 0.00000 -0.18095 -0.25005 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.43080 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.26014 0.00000 0.00000 -0.12456
|
|
93 23H-4 0.00000 0.00000 0.26014 0.12456 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.30353 0.48438 0.00000
|
|
95 23H-5 0.00000 0.30353 0.00000 0.00000 -0.48438
|
|
96 2 H 1S -0.00105 0.03539 0.00000 0.00000 0.00390
|
|
97 2S -0.30909 -1.67806 0.00000 0.00000 0.00465
|
|
98 3S -0.61835 4.31144 0.00000 0.00000 2.14608
|
|
99 4S -0.10139 9.84092 0.00000 0.00000 0.09830
|
|
100 5S 0.43253 -0.07443 0.00000 0.00000 -0.02556
|
|
101 6PX 0.00000 0.00000 0.01002 0.01524 0.00000
|
|
102 6PY 0.04118 -0.01520 0.00000 0.00000 -0.02395
|
|
103 6PZ -0.01688 0.00236 0.00000 0.00000 0.00777
|
|
104 7PX 0.00000 0.00000 -0.07618 -0.10013 0.00000
|
|
105 7PY -0.35928 0.03858 0.00000 0.00000 0.20873
|
|
106 7PZ 0.16668 0.02312 0.00000 0.00000 -0.08880
|
|
107 8PX 0.00000 0.00000 -0.13775 -0.47110 0.00000
|
|
108 8PY 0.74671 -1.56244 0.00000 0.00000 -1.33910
|
|
109 8PZ -0.58687 0.48684 0.00000 0.00000 0.24600
|
|
110 9PX 0.00000 0.00000 -0.53796 -0.78071 0.00000
|
|
111 9PY -0.24984 -4.94480 0.00000 0.00000 -0.10610
|
|
112 9PZ 0.17120 2.58140 0.00000 0.00000 -0.73162
|
|
113 10D 0 -0.02083 -0.02942 0.00000 0.00000 -0.01339
|
|
114 10D+1 0.00000 0.00000 -0.00679 -0.12015 0.00000
|
|
115 10D-1 -0.05026 -0.03750 0.00000 0.00000 0.04816
|
|
116 10D+2 -0.01797 -0.06301 0.00000 0.00000 -0.03917
|
|
117 10D-2 0.00000 0.00000 0.00216 -0.04502 0.00000
|
|
118 11D 0 0.12736 0.22178 0.00000 0.00000 0.12106
|
|
119 11D+1 0.00000 0.00000 0.04124 0.76171 0.00000
|
|
120 11D-1 0.31712 0.33979 0.00000 0.00000 -0.35963
|
|
121 11D+2 0.12303 0.49379 0.00000 0.00000 0.23058
|
|
122 11D-2 0.00000 0.00000 -0.03506 0.24141 0.00000
|
|
123 12D 0 -0.14549 -0.75885 0.00000 0.00000 -0.58771
|
|
124 12D+1 0.00000 0.00000 -0.16171 -1.13538 0.00000
|
|
125 12D-1 -0.08646 -1.47181 0.00000 0.00000 0.53428
|
|
126 12D+2 -0.30047 -1.70935 0.00000 0.00000 -0.46779
|
|
127 12D-2 0.00000 0.00000 0.43310 0.48292 0.00000
|
|
128 13F 0 -0.01029 0.03115 0.00000 0.00000 -0.02682
|
|
129 13F+1 0.00000 0.00000 -0.00247 0.04947 0.00000
|
|
130 13F-1 -0.00855 -0.00977 0.00000 0.00000 -0.03015
|
|
131 13F+2 0.01607 0.02368 0.00000 0.00000 -0.02624
|
|
132 13F-2 0.00000 0.00000 -0.03215 -0.03217 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.01840 -0.01076 0.00000
|
|
134 13F-3 -0.02018 -0.03790 0.00000 0.00000 0.00168
|
|
135 14F 0 0.15888 -0.29749 0.00000 0.00000 0.15363
|
|
136 14F+1 0.00000 0.00000 0.02650 -0.43668 0.00000
|
|
137 14F-1 0.14312 0.14200 0.00000 0.00000 0.28048
|
|
138 14F+2 -0.02407 -0.20092 0.00000 0.00000 0.14159
|
|
139 14F-2 0.00000 0.00000 0.25909 0.34236 0.00000
|
|
140 14F+3 0.00000 0.00000 0.15988 0.18143 0.00000
|
|
141 14F-3 0.14336 0.34522 0.00000 0.00000 0.07682
|
|
142 15G 0 0.00058 -0.00046 0.00000 0.00000 -0.00245
|
|
143 15G+1 0.00000 0.00000 -0.00252 0.00712 0.00000
|
|
144 15G-1 0.00004 0.01096 0.00000 0.00000 0.00903
|
|
145 15G+2 0.00367 -0.00057 0.00000 0.00000 0.00560
|
|
146 15G-2 0.00000 0.00000 -0.00637 0.00051 0.00000
|
|
147 15G+3 0.00000 0.00000 -0.00426 0.01220 0.00000
|
|
148 15G-3 -0.00248 0.00681 0.00000 0.00000 0.00467
|
|
149 15G+4 0.00491 0.00217 0.00000 0.00000 0.00394
|
|
150 15G-4 0.00000 0.00000 -0.00383 -0.00592 0.00000
|
|
151 3 H 1S -0.00105 -0.01770 0.03065 0.00338 -0.00195
|
|
152 2S -0.30909 0.83903 -1.45324 0.00402 -0.00232
|
|
153 3S -0.61835 -2.15572 3.73382 1.85856 -1.07304
|
|
154 4S -0.10139 -4.92046 8.52249 0.08513 -0.04915
|
|
155 5S 0.43253 0.03721 -0.06445 -0.02214 0.01278
|
|
156 6PX 0.03566 0.01092 -0.00890 -0.01415 0.01697
|
|
157 6PY -0.02059 0.00371 0.01092 0.01697 0.00544
|
|
158 6PZ -0.01688 -0.00118 0.00204 0.00672 -0.00388
|
|
159 7PX -0.31114 -0.04969 0.00989 0.13152 -0.13374
|
|
160 7PY 0.17964 -0.04749 -0.04969 -0.13374 -0.02291
|
|
161 7PZ 0.16668 -0.01156 0.02002 -0.07690 0.04440
|
|
162 8PX 0.64667 0.61691 -1.20627 -1.12210 0.37586
|
|
163 8PY -0.37335 -0.49392 0.61691 0.37586 -0.68810
|
|
164 8PZ -0.58687 -0.24342 0.42162 0.21304 -0.12300
|
|
165 9PX -0.21637 1.90822 -3.84309 -0.27475 -0.29212
|
|
166 9PY 0.12492 -1.63967 1.90822 -0.29212 -0.61206
|
|
167 9PZ 0.17120 -1.29070 2.23556 -0.63361 0.36581
|
|
168 10D 0 -0.02083 0.01471 -0.02548 -0.01160 0.00670
|
|
169 10D+1 -0.04353 0.01330 -0.02982 0.00608 -0.07288
|
|
170 10D-1 0.02513 -0.01446 0.01330 -0.07288 -0.07807
|
|
171 10D+2 0.00899 -0.01413 0.02822 -0.00253 -0.04356
|
|
172 10D-2 -0.01556 0.02822 -0.04672 -0.04063 -0.00253
|
|
173 11D 0 0.12736 -0.11089 0.19207 0.10484 -0.06053
|
|
174 11D+1 0.27463 -0.12928 0.26516 -0.07929 0.48556
|
|
175 11D-1 -0.15856 0.11588 -0.12928 0.48556 0.48138
|
|
176 11D+2 -0.06151 0.09715 -0.22900 0.00469 0.23870
|
|
177 11D-2 0.10654 -0.22900 0.36158 0.23329 0.00469
|
|
178 12D 0 -0.14549 0.37943 -0.65718 -0.50897 0.29385
|
|
179 12D+1 -0.07488 0.56729 -1.14429 0.11687 -0.72298
|
|
180 12D-1 0.04323 -0.48924 0.56729 -0.72298 -0.71796
|
|
181 12D+2 0.15023 -0.10251 0.92771 0.41167 0.24525
|
|
182 12D-2 -0.26021 0.92771 -1.17374 -0.23011 0.41167
|
|
183 13F 0 -0.01029 -0.01557 0.02698 -0.02323 0.01341
|
|
184 13F+1 -0.00740 0.00316 -0.00794 -0.01025 0.03448
|
|
185 13F-1 0.00427 -0.00430 0.00316 0.03448 0.02956
|
|
186 13F+2 -0.00804 -0.01819 -0.02418 -0.00256 -0.03069
|
|
187 13F-2 0.01392 -0.02418 0.00973 -0.02772 -0.00256
|
|
188 13F+3 0.00000 0.01594 0.00920 0.00538 0.00931
|
|
189 13F-3 -0.02018 0.01895 -0.03282 0.00146 -0.00084
|
|
190 14F 0 0.15888 0.14875 -0.25763 0.13304 -0.07681
|
|
191 14F+1 0.12394 -0.05002 0.11313 0.10119 -0.31054
|
|
192 14F-1 -0.07156 0.05537 -0.05002 -0.31054 -0.25739
|
|
193 14F+2 0.01203 0.14409 0.19919 0.08694 0.29217
|
|
194 14F-2 -0.02084 0.19919 -0.08592 0.19178 0.08694
|
|
195 14F+3 0.00000 -0.13846 -0.07994 -0.09071 -0.15712
|
|
196 14F-3 0.14336 -0.17261 0.29897 0.06652 -0.03841
|
|
197 15G 0 0.00058 0.00023 -0.00040 -0.00212 0.00123
|
|
198 15G+1 0.00004 -0.00583 0.00759 0.00855 -0.00083
|
|
199 15G-1 -0.00002 0.00085 -0.00583 -0.00083 0.00760
|
|
200 15G+2 -0.00183 -0.00492 -0.00251 -0.00220 0.00179
|
|
201 15G-2 0.00318 -0.00251 -0.00202 0.00433 -0.00220
|
|
202 15G+3 0.00000 0.00369 0.00213 -0.00610 -0.01057
|
|
203 15G-3 -0.00248 -0.00341 0.00590 0.00405 -0.00234
|
|
204 15G+4 -0.00246 0.00342 0.00072 0.00086 0.00543
|
|
205 15G-4 -0.00425 -0.00072 -0.00258 -0.00444 -0.00086
|
|
206 4 H 1S -0.00105 -0.01770 -0.03065 -0.00338 -0.00195
|
|
207 2S -0.30909 0.83903 1.45324 -0.00402 -0.00232
|
|
208 3S -0.61835 -2.15572 -3.73382 -1.85856 -1.07304
|
|
209 4S -0.10139 -4.92046 -8.52249 -0.08513 -0.04915
|
|
210 5S 0.43253 0.03721 0.06445 0.02214 0.01278
|
|
211 6PX -0.03566 -0.01092 -0.00890 -0.01415 -0.01697
|
|
212 6PY -0.02059 0.00371 -0.01092 -0.01697 0.00544
|
|
213 6PZ -0.01688 -0.00118 -0.00204 -0.00672 -0.00388
|
|
214 7PX 0.31114 0.04969 0.00989 0.13152 0.13374
|
|
215 7PY 0.17964 -0.04749 0.04969 0.13374 -0.02291
|
|
216 7PZ 0.16668 -0.01156 -0.02002 0.07690 0.04440
|
|
217 8PX -0.64667 -0.61691 -1.20627 -1.12210 -0.37586
|
|
218 8PY -0.37335 -0.49392 -0.61691 -0.37586 -0.68810
|
|
219 8PZ -0.58687 -0.24342 -0.42162 -0.21304 -0.12300
|
|
220 9PX 0.21637 -1.90822 -3.84309 -0.27475 0.29212
|
|
221 9PY 0.12492 -1.63967 -1.90822 0.29212 -0.61206
|
|
222 9PZ 0.17120 -1.29070 -2.23556 0.63361 0.36581
|
|
223 10D 0 -0.02083 0.01471 0.02548 0.01160 0.00670
|
|
224 10D+1 0.04353 -0.01330 -0.02982 0.00608 0.07288
|
|
225 10D-1 0.02513 -0.01446 -0.01330 0.07288 -0.07807
|
|
226 10D+2 0.00899 -0.01413 -0.02822 0.00253 -0.04356
|
|
227 10D-2 0.01556 -0.02822 -0.04672 -0.04063 0.00253
|
|
228 11D 0 0.12736 -0.11089 -0.19207 -0.10484 -0.06053
|
|
229 11D+1 -0.27463 0.12928 0.26516 -0.07929 -0.48556
|
|
230 11D-1 -0.15856 0.11588 0.12928 -0.48556 0.48138
|
|
231 11D+2 -0.06151 0.09715 0.22900 -0.00469 0.23870
|
|
232 11D-2 -0.10654 0.22900 0.36158 0.23329 -0.00469
|
|
233 12D 0 -0.14549 0.37943 0.65718 0.50897 0.29385
|
|
234 12D+1 0.07488 -0.56729 -1.14429 0.11687 0.72298
|
|
235 12D-1 0.04323 -0.48924 -0.56729 0.72298 -0.71796
|
|
236 12D+2 0.15023 -0.10251 -0.92771 -0.41167 0.24525
|
|
237 12D-2 0.26021 -0.92771 -1.17374 -0.23011 -0.41167
|
|
238 13F 0 -0.01029 -0.01557 -0.02698 0.02323 0.01341
|
|
239 13F+1 0.00740 -0.00316 -0.00794 -0.01025 -0.03448
|
|
240 13F-1 0.00427 -0.00430 -0.00316 -0.03448 0.02956
|
|
241 13F+2 -0.00804 -0.01819 0.02418 0.00256 -0.03069
|
|
242 13F-2 -0.01392 0.02418 0.00973 -0.02772 0.00256
|
|
243 13F+3 0.00000 -0.01594 0.00920 0.00538 -0.00931
|
|
244 13F-3 -0.02018 0.01895 0.03282 -0.00146 -0.00084
|
|
245 14F 0 0.15888 0.14875 0.25763 -0.13304 -0.07681
|
|
246 14F+1 -0.12394 0.05002 0.11313 0.10119 0.31054
|
|
247 14F-1 -0.07156 0.05537 0.05002 0.31054 -0.25739
|
|
248 14F+2 0.01203 0.14409 -0.19919 -0.08694 0.29217
|
|
249 14F-2 0.02084 -0.19919 -0.08592 0.19178 -0.08694
|
|
250 14F+3 0.00000 0.13846 -0.07994 -0.09071 0.15712
|
|
251 14F-3 0.14336 -0.17261 -0.29897 -0.06652 -0.03841
|
|
252 15G 0 0.00058 0.00023 0.00040 0.00212 0.00123
|
|
253 15G+1 -0.00004 0.00583 0.00759 0.00855 0.00083
|
|
254 15G-1 -0.00002 0.00085 0.00583 0.00083 0.00760
|
|
255 15G+2 -0.00183 -0.00492 0.00251 0.00220 0.00179
|
|
256 15G-2 -0.00318 0.00251 -0.00202 0.00433 0.00220
|
|
257 15G+3 0.00000 -0.00369 0.00213 -0.00610 0.01057
|
|
258 15G-3 -0.00248 -0.00341 -0.00590 -0.00405 -0.00234
|
|
259 15G+4 -0.00246 0.00342 -0.00072 -0.00086 0.00543
|
|
260 15G-4 0.00425 0.00072 -0.00258 -0.00444 0.00086
|
|
131 132 133 134 135
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.06288 5.09743 5.09743 5.10185 5.10185
|
|
1 1 P 1S 0.02862 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01869 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.28660 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.16874 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.74609 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 6.46780 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 3.18806 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.00614 0.00000 0.03937 0.00000
|
|
9 8PY 0.00000 0.00000 -0.00614 0.00000 0.03937
|
|
10 8PZ 0.00428 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.04219 0.00000 -0.19042 0.00000
|
|
12 9PY 0.00000 0.00000 0.04219 0.00000 -0.19042
|
|
13 9PZ 0.17138 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.22490 0.00000 -0.60682 0.00000
|
|
15 10PY 0.00000 0.00000 0.22490 0.00000 -0.60682
|
|
16 10PZ 1.01281 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 -0.59468 0.00000 -0.77879 0.00000
|
|
18 11PY 0.00000 0.00000 -0.59468 0.00000 -0.77879
|
|
19 11PZ -2.52054 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.13945 0.00000 2.68576 0.00000
|
|
21 12PY 0.00000 0.00000 -0.13945 0.00000 2.68576
|
|
22 12PZ -5.45352 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.04750 0.00000 0.17642 0.00000
|
|
24 13PY 0.00000 0.00000 0.04750 0.00000 0.17642
|
|
25 13PZ -0.68023 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 1.81807 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.11541 0.00000 -1.76749 0.00000
|
|
28 14D-1 0.00000 0.00000 0.11541 0.00000 -1.76749
|
|
29 14D+2 0.00000 0.00000 -0.14256 0.00000 0.49563
|
|
30 14D-2 0.00000 -0.14256 0.00000 0.49563 0.00000
|
|
31 15D 0 2.42422 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.41867 0.00000 -0.52706 0.00000
|
|
33 15D-1 0.00000 0.00000 0.41867 0.00000 -0.52706
|
|
34 15D+2 0.00000 0.00000 1.21928 0.00000 1.96111
|
|
35 15D-2 0.00000 1.21928 0.00000 1.96111 0.00000
|
|
36 16D 0 -0.49268 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.08678 0.00000 0.46343 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.08678 0.00000 0.46343
|
|
39 16D+2 0.00000 0.00000 -0.16520 0.00000 -0.09080
|
|
40 16D-2 0.00000 -0.16520 0.00000 -0.09080 0.00000
|
|
41 17D 0 -0.04417 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.04456 0.00000 0.03679 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.04456 0.00000 0.03679
|
|
44 17D+2 0.00000 0.00000 0.04761 0.00000 0.05801
|
|
45 17D-2 0.00000 0.04761 0.00000 0.05801 0.00000
|
|
46 18F 0 -0.30801 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.04292 0.00000 0.78206 0.00000
|
|
48 18F-1 0.00000 0.00000 0.04292 0.00000 0.78206
|
|
49 18F+2 0.00000 0.00000 0.03138 0.00000 -0.33548
|
|
50 18F-2 0.00000 0.03138 0.00000 -0.33548 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.13516 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.09711 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.32317 0.00000 -0.47669 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.32317 0.00000 -0.47669
|
|
56 19F+2 0.00000 0.00000 -0.85469 0.00000 -0.93387
|
|
57 19F-2 0.00000 -0.85469 0.00000 -0.93387 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 1.47699 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 -0.03423 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.36547 0.00000 0.45096 0.00000
|
|
62 20F-1 0.00000 0.00000 0.36547 0.00000 0.45096
|
|
63 20F+2 0.00000 0.00000 -0.06778 0.00000 -0.37345
|
|
64 20F-2 0.00000 -0.06778 0.00000 -0.37345 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.63019 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 -1.12276 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.28679 0.00000 0.17846 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.28679 0.00000 0.17846
|
|
70 21G+2 0.00000 0.00000 0.33742 0.00000 0.41098
|
|
71 21G-2 0.00000 0.33742 0.00000 0.41098 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.42270 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.31139 0.00000 0.53454
|
|
75 21G-4 0.00000 -0.31139 0.00000 -0.53454 0.00000
|
|
76 22G 0 0.23293 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.02192 0.00000 -0.10596 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.02192 0.00000 -0.10596
|
|
79 22G+2 0.00000 0.00000 0.00505 0.00000 0.22497
|
|
80 22G-2 0.00000 0.00505 0.00000 0.22497 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.26931 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.09894 0.00000 -0.38111
|
|
84 22G-4 0.00000 -0.09894 0.00000 0.38111 0.00000
|
|
85 23H 0 0.75272 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.34901 0.00000 0.16527 0.00000
|
|
87 23H-1 0.00000 0.00000 0.34901 0.00000 0.16527
|
|
88 23H+2 0.00000 0.00000 -0.12435 0.00000 -0.28523
|
|
89 23H-2 0.00000 -0.12435 0.00000 -0.28523 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.21436 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.12370 0.00000 -0.23958
|
|
93 23H-4 0.00000 0.12370 0.00000 0.23958 0.00000
|
|
94 23H+5 0.00000 0.05726 0.00000 0.52987 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.05726 0.00000 -0.52987
|
|
96 2 H 1S -0.00850 0.00000 0.00220 0.00000 0.00674
|
|
97 2S 0.34216 0.00000 -0.00640 0.00000 -0.06684
|
|
98 3S -0.68842 0.00000 0.77221 0.00000 0.12453
|
|
99 4S -3.03665 0.00000 0.49223 0.00000 -0.46155
|
|
100 5S -0.26716 0.00000 -0.03214 0.00000 0.07339
|
|
101 6PX 0.00000 0.02240 0.00000 0.01347 0.00000
|
|
102 6PY 0.01436 0.00000 -0.01513 0.00000 -0.00132
|
|
103 6PZ 0.00971 0.00000 -0.00964 0.00000 -0.01211
|
|
104 7PX 0.00000 -0.15664 0.00000 -0.10688 0.00000
|
|
105 7PY -0.09479 0.00000 0.13149 0.00000 0.02869
|
|
106 7PZ -0.06361 0.00000 0.05749 0.00000 0.08910
|
|
107 8PX 0.00000 -0.20337 0.00000 -0.61517 0.00000
|
|
108 8PY 0.74656 0.00000 -0.63590 0.00000 -0.52315
|
|
109 8PZ 0.48037 0.00000 0.18730 0.00000 0.05326
|
|
110 9PX 0.00000 -0.34285 0.00000 -1.79270 0.00000
|
|
111 9PY 2.13681 0.00000 -0.36803 0.00000 -0.31408
|
|
112 9PZ 0.53142 0.00000 0.15501 0.00000 0.64955
|
|
113 10D 0 -0.00590 0.00000 -0.11875 0.00000 0.04909
|
|
114 10D+1 0.00000 0.01465 0.00000 0.05705 0.00000
|
|
115 10D-1 -0.04921 0.00000 -0.08048 0.00000 0.03125
|
|
116 10D+2 0.07110 0.00000 0.12253 0.00000 -0.03577
|
|
117 10D-2 0.00000 0.01587 0.00000 0.07445 0.00000
|
|
118 11D 0 -0.02335 0.00000 0.73926 0.00000 -0.31140
|
|
119 11D+1 0.00000 -0.08041 0.00000 -0.31983 0.00000
|
|
120 11D-1 0.30407 0.00000 0.49129 0.00000 -0.15757
|
|
121 11D+2 -0.50072 0.00000 -0.75790 0.00000 0.24852
|
|
122 11D-2 0.00000 -0.12328 0.00000 -0.52276 0.00000
|
|
123 12D 0 1.14879 0.00000 -0.68184 0.00000 0.22814
|
|
124 12D+1 0.00000 -0.21395 0.00000 -0.35542 0.00000
|
|
125 12D-1 -0.21061 0.00000 -0.68131 0.00000 -0.50800
|
|
126 12D+2 1.03392 0.00000 0.47523 0.00000 -0.72671
|
|
127 12D-2 0.00000 0.59817 0.00000 1.56251 0.00000
|
|
128 13F 0 -0.02296 0.00000 0.03074 0.00000 -0.00995
|
|
129 13F+1 0.00000 0.00964 0.00000 -0.00162 0.00000
|
|
130 13F-1 0.03588 0.00000 0.01552 0.00000 0.03595
|
|
131 13F+2 -0.02540 0.00000 0.00707 0.00000 0.05280
|
|
132 13F-2 0.00000 -0.01870 0.00000 -0.01591 0.00000
|
|
133 13F+3 0.00000 -0.03895 0.00000 -0.06146 0.00000
|
|
134 13F-3 -0.00511 0.00000 0.04709 0.00000 -0.02619
|
|
135 14F 0 0.30997 0.00000 -0.33168 0.00000 0.05097
|
|
136 14F+1 0.00000 -0.07893 0.00000 -0.03201 0.00000
|
|
137 14F-1 -0.45005 0.00000 -0.10664 0.00000 -0.26406
|
|
138 14F+2 0.25144 0.00000 -0.11638 0.00000 -0.48764
|
|
139 14F-2 0.00000 0.21229 0.00000 0.24107 0.00000
|
|
140 14F+3 0.00000 0.36569 0.00000 0.58011 0.00000
|
|
141 14F-3 0.00490 0.00000 -0.41097 0.00000 0.27207
|
|
142 15G 0 -0.00017 0.00000 -0.00022 0.00000 -0.00286
|
|
143 15G+1 0.00000 0.00325 0.00000 0.00113 0.00000
|
|
144 15G-1 -0.01624 0.00000 0.00456 0.00000 0.00625
|
|
145 15G+2 -0.00936 0.00000 0.00394 0.00000 0.00779
|
|
146 15G-2 0.00000 0.00276 0.00000 0.01158 0.00000
|
|
147 15G+3 0.00000 0.00242 0.00000 0.01159 0.00000
|
|
148 15G-3 -0.00259 0.00000 0.00325 0.00000 -0.00209
|
|
149 15G+4 -0.00821 0.00000 0.00539 0.00000 0.00385
|
|
150 15G-4 0.00000 0.00004 0.00000 0.00125 0.00000
|
|
151 3 H 1S -0.00850 0.00190 -0.00110 0.00583 -0.00337
|
|
152 2S 0.34216 -0.00555 0.00320 -0.05788 0.03342
|
|
153 3S -0.68842 0.66875 -0.38610 0.10785 -0.06227
|
|
154 4S -3.03665 0.42629 -0.24612 -0.39971 0.23078
|
|
155 5S -0.26716 -0.02784 0.01607 0.06356 -0.03669
|
|
156 6PX 0.01244 -0.00575 0.01625 0.00238 0.00641
|
|
157 6PY -0.00718 0.01625 0.01302 0.00641 0.00977
|
|
158 6PZ 0.00971 -0.00835 0.00482 -0.01049 0.00605
|
|
159 7PX -0.08209 0.05946 -0.12477 -0.00521 -0.05870
|
|
160 7PY 0.04739 -0.12477 -0.08461 -0.05870 -0.07299
|
|
161 7PZ -0.06361 0.04979 -0.02874 0.07717 -0.04455
|
|
162 8PX 0.64654 -0.52777 0.18729 -0.54615 -0.03985
|
|
163 8PY -0.37328 0.18729 -0.31150 -0.03985 -0.59216
|
|
164 8PZ 0.48037 0.16221 -0.09365 0.04612 -0.02663
|
|
165 9PX 1.85053 -0.36173 0.01090 -0.68373 -0.64026
|
|
166 9PY -1.06840 0.01090 -0.34914 -0.64026 -1.42304
|
|
167 9PZ 0.53142 0.13424 -0.07750 0.56252 -0.32477
|
|
168 10D 0 -0.00590 -0.10284 0.05938 0.04251 -0.02455
|
|
169 10D+1 -0.04262 -0.05670 0.04119 0.03770 0.01117
|
|
170 10D-1 0.02461 0.04119 -0.00914 0.01117 0.05060
|
|
171 10D+2 -0.03555 -0.04618 0.04253 0.04773 0.04690
|
|
172 10D-2 0.06157 0.09586 -0.04618 -0.00821 0.04773
|
|
173 11D 0 -0.02335 0.64022 -0.36963 -0.26968 0.15570
|
|
174 11D+1 0.26333 0.34837 -0.24755 -0.19813 -0.07026
|
|
175 11D-1 -0.15203 -0.24755 0.06252 -0.07026 -0.27926
|
|
176 11D+2 0.25036 0.27480 -0.28194 -0.33397 -0.32994
|
|
177 11D-2 -0.43363 -0.59925 0.27480 0.05570 -0.33397
|
|
178 12D 0 1.14879 -0.59049 0.34092 0.19757 -0.11407
|
|
179 12D+1 -0.18240 -0.56447 0.20238 -0.46986 0.06607
|
|
180 12D-1 0.10531 0.20238 -0.33079 0.06607 -0.39357
|
|
181 12D+2 -0.51696 0.05323 0.56743 0.99126 0.99020
|
|
182 12D-2 0.89540 0.50596 0.05323 -0.15441 0.99126
|
|
183 13F 0 -0.02296 0.02663 -0.01537 -0.00861 0.00497
|
|
184 13F+1 0.03107 0.01405 -0.00254 0.02656 -0.01627
|
|
185 13F-1 -0.01794 -0.00254 0.01111 -0.01627 0.00777
|
|
186 13F+2 0.01270 -0.01116 -0.01226 -0.02975 0.00126
|
|
187 13F-2 -0.02199 0.00063 -0.01116 0.03562 -0.02975
|
|
188 13F+3 0.00000 0.01948 0.03374 0.03073 0.05323
|
|
189 13F-3 -0.00511 0.04078 -0.02355 -0.02268 0.01310
|
|
190 14F 0 0.30997 -0.28724 0.16584 0.04414 -0.02549
|
|
191 14F+1 -0.38975 -0.09972 0.01200 -0.20605 0.10048
|
|
192 14F-1 0.22502 0.01200 -0.08586 0.10048 -0.09002
|
|
193 14F+2 -0.12572 0.14232 0.13012 0.31554 0.05889
|
|
194 14F-2 0.21775 -0.03421 0.14232 -0.30546 0.31554
|
|
195 14F+3 0.00000 -0.18284 -0.31669 -0.29005 -0.50239
|
|
196 14F-3 0.00490 -0.35591 0.20548 0.23562 -0.13603
|
|
197 15G 0 -0.00017 -0.00019 0.00011 -0.00248 0.00143
|
|
198 15G+1 -0.01407 0.00423 -0.00057 0.00497 -0.00222
|
|
199 15G-1 0.00812 -0.00057 0.00358 -0.00222 0.00241
|
|
200 15G+2 0.00468 -0.00051 0.00305 0.00164 0.01064
|
|
201 15G-2 -0.00810 0.00364 -0.00051 0.00874 0.00164
|
|
202 15G+3 0.00000 -0.00121 -0.00209 -0.00579 -0.01004
|
|
203 15G-3 -0.00259 0.00281 -0.00163 -0.00181 0.00104
|
|
204 15G+4 0.00411 -0.00235 0.00132 -0.00221 0.00002
|
|
205 15G-4 0.00711 -0.00403 0.00235 -0.00258 0.00221
|
|
206 4 H 1S -0.00850 -0.00190 -0.00110 -0.00583 -0.00337
|
|
207 2S 0.34216 0.00555 0.00320 0.05788 0.03342
|
|
208 3S -0.68842 -0.66875 -0.38610 -0.10785 -0.06227
|
|
209 4S -3.03665 -0.42629 -0.24612 0.39971 0.23078
|
|
210 5S -0.26716 0.02784 0.01607 -0.06356 -0.03669
|
|
211 6PX -0.01244 -0.00575 -0.01625 0.00238 -0.00641
|
|
212 6PY -0.00718 -0.01625 0.01302 -0.00641 0.00977
|
|
213 6PZ 0.00971 0.00835 0.00482 0.01049 0.00605
|
|
214 7PX 0.08209 0.05946 0.12477 -0.00521 0.05870
|
|
215 7PY 0.04739 0.12477 -0.08461 0.05870 -0.07299
|
|
216 7PZ -0.06361 -0.04979 -0.02874 -0.07717 -0.04455
|
|
217 8PX -0.64654 -0.52777 -0.18729 -0.54615 0.03985
|
|
218 8PY -0.37328 -0.18729 -0.31150 0.03985 -0.59216
|
|
219 8PZ 0.48037 -0.16221 -0.09365 -0.04612 -0.02663
|
|
220 9PX -1.85053 -0.36173 -0.01090 -0.68373 0.64026
|
|
221 9PY -1.06840 -0.01090 -0.34914 0.64026 -1.42304
|
|
222 9PZ 0.53142 -0.13424 -0.07750 -0.56252 -0.32477
|
|
223 10D 0 -0.00590 0.10284 0.05938 -0.04251 -0.02455
|
|
224 10D+1 0.04262 -0.05670 -0.04119 0.03770 -0.01117
|
|
225 10D-1 0.02461 -0.04119 -0.00914 -0.01117 0.05060
|
|
226 10D+2 -0.03555 0.04618 0.04253 -0.04773 0.04690
|
|
227 10D-2 -0.06157 0.09586 0.04618 -0.00821 -0.04773
|
|
228 11D 0 -0.02335 -0.64022 -0.36963 0.26968 0.15570
|
|
229 11D+1 -0.26333 0.34837 0.24755 -0.19813 0.07026
|
|
230 11D-1 -0.15203 0.24755 0.06252 0.07026 -0.27926
|
|
231 11D+2 0.25036 -0.27480 -0.28194 0.33397 -0.32994
|
|
232 11D-2 0.43363 -0.59925 -0.27480 0.05570 0.33397
|
|
233 12D 0 1.14879 0.59049 0.34092 -0.19757 -0.11407
|
|
234 12D+1 0.18240 -0.56447 -0.20238 -0.46986 -0.06607
|
|
235 12D-1 0.10531 -0.20238 -0.33079 -0.06607 -0.39357
|
|
236 12D+2 -0.51696 -0.05323 0.56743 -0.99126 0.99020
|
|
237 12D-2 -0.89540 0.50596 -0.05323 -0.15441 -0.99126
|
|
238 13F 0 -0.02296 -0.02663 -0.01537 0.00861 0.00497
|
|
239 13F+1 -0.03107 0.01405 0.00254 0.02656 0.01627
|
|
240 13F-1 -0.01794 0.00254 0.01111 0.01627 0.00777
|
|
241 13F+2 0.01270 0.01116 -0.01226 0.02975 0.00126
|
|
242 13F-2 0.02199 0.00063 0.01116 0.03562 0.02975
|
|
243 13F+3 0.00000 0.01948 -0.03374 0.03073 -0.05323
|
|
244 13F-3 -0.00511 -0.04078 -0.02355 0.02268 0.01310
|
|
245 14F 0 0.30997 0.28724 0.16584 -0.04414 -0.02549
|
|
246 14F+1 0.38975 -0.09972 -0.01200 -0.20605 -0.10048
|
|
247 14F-1 0.22502 -0.01200 -0.08586 -0.10048 -0.09002
|
|
248 14F+2 -0.12572 -0.14232 0.13012 -0.31554 0.05889
|
|
249 14F-2 -0.21775 -0.03421 -0.14232 -0.30546 -0.31554
|
|
250 14F+3 0.00000 -0.18284 0.31669 -0.29005 0.50239
|
|
251 14F-3 0.00490 0.35591 0.20548 -0.23562 -0.13603
|
|
252 15G 0 -0.00017 0.00019 0.00011 0.00248 0.00143
|
|
253 15G+1 0.01407 0.00423 0.00057 0.00497 0.00222
|
|
254 15G-1 0.00812 0.00057 0.00358 0.00222 0.00241
|
|
255 15G+2 0.00468 0.00051 0.00305 -0.00164 0.01064
|
|
256 15G-2 0.00810 0.00364 0.00051 0.00874 -0.00164
|
|
257 15G+3 0.00000 -0.00121 0.00209 -0.00579 0.01004
|
|
258 15G-3 -0.00259 -0.00281 -0.00163 0.00181 0.00104
|
|
259 15G+4 0.00411 0.00235 0.00132 0.00221 0.00002
|
|
260 15G-4 -0.00711 -0.00403 -0.00235 -0.00258 -0.00221
|
|
136 137 138 139 140
|
|
(A1)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 5.13626 5.20408 5.20943 5.20943 5.27700
|
|
1 1 P 1S 0.08539 0.00000 0.00000 0.00000 0.00847
|
|
2 2S -0.01460 0.00000 0.00000 0.00000 -0.01074
|
|
3 3S 1.04457 0.00000 0.00000 0.00000 0.13011
|
|
4 4S 2.06636 0.00000 0.00000 0.00000 0.72745
|
|
5 5S -2.16328 0.00000 0.00000 0.00000 -4.47885
|
|
6 6S 2.59246 0.00000 0.00000 0.00000 6.75455
|
|
7 7S 1.61250 0.00000 0.00000 0.00000 0.54997
|
|
8 8PX 0.00000 0.00000 0.00000 0.04787 0.00000
|
|
9 8PY 0.00000 0.00000 0.04787 0.00000 0.00000
|
|
10 8PZ 0.02656 0.00000 0.00000 0.00000 -0.01005
|
|
11 9PX 0.00000 0.00000 0.00000 -0.38593 0.00000
|
|
12 9PY 0.00000 0.00000 -0.38593 0.00000 0.00000
|
|
13 9PZ 0.13422 0.00000 0.00000 0.00000 0.24142
|
|
14 10PX 0.00000 0.00000 0.00000 -1.77961 0.00000
|
|
15 10PY 0.00000 0.00000 -1.77961 0.00000 0.00000
|
|
16 10PZ 0.76606 0.00000 0.00000 0.00000 1.12610
|
|
17 11PX 0.00000 0.00000 0.00000 2.84067 0.00000
|
|
18 11PY 0.00000 0.00000 2.84067 0.00000 0.00000
|
|
19 11PZ -1.76455 0.00000 0.00000 0.00000 -1.19567
|
|
20 12PX 0.00000 0.00000 0.00000 1.90723 0.00000
|
|
21 12PY 0.00000 0.00000 1.90723 0.00000 0.00000
|
|
22 12PZ -2.65741 0.00000 0.00000 0.00000 -3.05767
|
|
23 13PX 0.00000 0.00000 0.00000 -0.08316 0.00000
|
|
24 13PY 0.00000 0.00000 -0.08316 0.00000 0.00000
|
|
25 13PZ -0.50306 0.00000 0.00000 0.00000 0.10006
|
|
26 14D 0 0.90953 0.00000 0.00000 0.00000 -0.28256
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.30670 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.30670 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -0.32734 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.32734 0.00000
|
|
31 15D 0 2.75601 0.00000 0.00000 0.00000 0.15065
|
|
32 15D+1 0.00000 0.00000 0.00000 -2.17861 0.00000
|
|
33 15D-1 0.00000 0.00000 -2.17861 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -1.17264 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -1.17264 0.00000
|
|
36 16D 0 -0.51153 0.00000 0.00000 0.00000 0.10667
|
|
37 16D+1 0.00000 0.00000 0.00000 0.52290 0.00000
|
|
38 16D-1 0.00000 0.00000 0.52290 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.29523 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.29523 0.00000
|
|
41 17D 0 0.06706 0.00000 0.00000 0.00000 0.03461
|
|
42 17D+1 0.00000 0.00000 0.00000 0.05331 0.00000
|
|
43 17D-1 0.00000 0.00000 0.05331 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00677 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00677 0.00000
|
|
46 18F 0 0.17786 0.00000 0.00000 0.00000 0.84879
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.31319 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.31319 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.22073 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.22073 0.00000
|
|
51 18F+3 0.00000 0.79999 0.00000 0.00000 0.00000
|
|
52 18F-3 0.39923 0.00000 0.00000 0.00000 -0.55914
|
|
53 19F 0 -1.18351 0.00000 0.00000 0.00000 1.47869
|
|
54 19F+1 0.00000 0.00000 0.00000 0.73615 0.00000
|
|
55 19F-1 0.00000 0.00000 0.73615 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 1.16916 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 1.16916 0.00000
|
|
58 19F+3 0.00000 0.33173 0.00000 0.00000 0.00000
|
|
59 19F-3 0.54459 0.00000 0.00000 0.00000 0.02331
|
|
60 20F 0 0.29799 0.00000 0.00000 0.00000 -0.44812
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.29873 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.29873 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.24932 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.24932 0.00000
|
|
65 20F+3 0.00000 0.52898 0.00000 0.00000 0.00000
|
|
66 20F-3 0.22386 0.00000 0.00000 0.00000 -0.03877
|
|
67 21G 0 -0.10586 0.00000 0.00000 0.00000 -1.05586
|
|
68 21G+1 0.00000 0.00000 0.00000 0.03933 0.00000
|
|
69 21G-1 0.00000 0.00000 0.03933 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.94637 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.94637 0.00000
|
|
72 21G+3 0.00000 -0.25490 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.43880 0.00000 0.00000 0.00000 1.18676
|
|
74 21G+4 0.00000 0.00000 1.08232 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 -1.08232 0.00000
|
|
76 22G 0 -0.30376 0.00000 0.00000 0.00000 -0.03919
|
|
77 22G+1 0.00000 0.00000 0.00000 0.15583 0.00000
|
|
78 22G-1 0.00000 0.00000 0.15583 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.32771 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.32771 0.00000
|
|
81 22G+3 0.00000 -0.38750 0.00000 0.00000 0.00000
|
|
82 22G-3 0.37602 0.00000 0.00000 0.00000 -0.68349
|
|
83 22G+4 0.00000 0.00000 -0.70657 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.70657 0.00000
|
|
85 23H 0 0.38406 0.00000 0.00000 0.00000 -0.27016
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.02229 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.02229 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.48745 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.48745 0.00000
|
|
90 23H+3 0.00000 0.17311 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.02613 0.00000 0.00000 0.00000 -0.57115
|
|
92 23H+4 0.00000 0.00000 -0.42592 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.42592 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.03275 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.03275 0.00000 0.00000
|
|
96 2 H 1S -0.00588 0.00000 -0.00544 0.00000 0.00699
|
|
97 2S 0.11302 0.00000 0.05498 0.00000 -0.11665
|
|
98 3S 0.20512 0.00000 -2.45226 0.00000 -2.25007
|
|
99 4S -1.46165 0.00000 -1.35383 0.00000 -0.60789
|
|
100 5S -0.10454 0.00000 0.06671 0.00000 0.00197
|
|
101 6PX 0.00000 -0.01833 0.00000 -0.01883 0.00000
|
|
102 6PY -0.00853 0.00000 0.02067 0.00000 -0.00754
|
|
103 6PZ -0.03889 0.00000 0.01186 0.00000 0.01489
|
|
104 7PX 0.00000 0.13957 0.00000 0.14137 0.00000
|
|
105 7PY 0.05218 0.00000 -0.19741 0.00000 0.02660
|
|
106 7PZ 0.28604 0.00000 -0.06943 0.00000 -0.08248
|
|
107 8PX 0.00000 0.09807 0.00000 -0.26465 0.00000
|
|
108 8PY 0.19845 0.00000 1.46626 0.00000 0.71267
|
|
109 8PZ 0.22176 0.00000 -0.46263 0.00000 -0.28999
|
|
110 9PX 0.00000 0.89585 0.00000 -0.04520 0.00000
|
|
111 9PY 1.09075 0.00000 0.62117 0.00000 0.06999
|
|
112 9PZ 0.79429 0.00000 -0.50030 0.00000 0.10903
|
|
113 10D 0 0.06689 0.00000 -0.03345 0.00000 0.05988
|
|
114 10D+1 0.00000 0.13957 0.00000 -0.09366 0.00000
|
|
115 10D-1 0.00112 0.00000 -0.02717 0.00000 -0.02211
|
|
116 10D+2 -0.05377 0.00000 0.02186 0.00000 -0.04834
|
|
117 10D-2 0.00000 0.00669 0.00000 -0.04416 0.00000
|
|
118 11D 0 -0.46060 0.00000 0.20885 0.00000 -0.39695
|
|
119 11D+1 0.00000 -0.90015 0.00000 0.61558 0.00000
|
|
120 11D-1 0.00058 0.00000 0.21535 0.00000 0.23184
|
|
121 11D+2 0.29730 0.00000 -0.13051 0.00000 0.35038
|
|
122 11D-2 0.00000 0.00274 0.00000 0.28167 0.00000
|
|
123 12D 0 1.17427 0.00000 -0.08080 0.00000 0.73404
|
|
124 12D+1 0.00000 1.00949 0.00000 -0.91367 0.00000
|
|
125 12D-1 -0.46483 0.00000 0.05157 0.00000 -0.11041
|
|
126 12D+2 0.43264 0.00000 0.62946 0.00000 -0.42644
|
|
127 12D-2 0.00000 -0.57708 0.00000 -0.31802 0.00000
|
|
128 13F 0 -0.00660 0.00000 0.02649 0.00000 -0.04618
|
|
129 13F+1 0.00000 -0.01212 0.00000 0.02402 0.00000
|
|
130 13F-1 0.06113 0.00000 -0.00469 0.00000 0.02483
|
|
131 13F+2 0.00698 0.00000 0.02037 0.00000 0.00554
|
|
132 13F-2 0.00000 0.04458 0.00000 -0.01067 0.00000
|
|
133 13F+3 0.00000 0.03253 0.00000 0.01990 0.00000
|
|
134 13F-3 0.03667 0.00000 -0.01132 0.00000 -0.03341
|
|
135 14F 0 0.09327 0.00000 -0.20743 0.00000 0.48070
|
|
136 14F+1 0.00000 0.11140 0.00000 -0.30802 0.00000
|
|
137 14F-1 -0.61703 0.00000 -0.02467 0.00000 -0.23234
|
|
138 14F+2 -0.05122 0.00000 -0.06576 0.00000 0.01219
|
|
139 14F-2 0.00000 -0.41251 0.00000 0.18150 0.00000
|
|
140 14F+3 0.00000 -0.29028 0.00000 -0.15799 0.00000
|
|
141 14F-3 -0.39592 0.00000 -0.03349 0.00000 0.28275
|
|
142 15G 0 -0.00416 0.00000 -0.00414 0.00000 -0.00315
|
|
143 15G+1 0.00000 -0.00127 0.00000 -0.00739 0.00000
|
|
144 15G-1 -0.00595 0.00000 -0.00516 0.00000 0.00199
|
|
145 15G+2 -0.00712 0.00000 -0.00048 0.00000 -0.00141
|
|
146 15G-2 0.00000 0.00272 0.00000 0.01373 0.00000
|
|
147 15G+3 0.00000 -0.00038 0.00000 0.00685 0.00000
|
|
148 15G-3 -0.00176 0.00000 -0.01416 0.00000 -0.00240
|
|
149 15G+4 -0.00302 0.00000 -0.01455 0.00000 -0.00293
|
|
150 15G-4 0.00000 0.00510 0.00000 -0.00012 0.00000
|
|
151 3 H 1S -0.00588 0.00000 0.00272 -0.00471 0.00699
|
|
152 2S 0.11302 0.00000 -0.02749 0.04761 -0.11665
|
|
153 3S 0.20512 0.00000 1.22613 -2.12372 -2.25007
|
|
154 4S -1.46165 0.00000 0.67692 -1.17245 -0.60789
|
|
155 5S -0.10454 0.00000 -0.03335 0.05777 0.00197
|
|
156 6PX -0.00739 0.00917 -0.01711 0.01079 -0.00653
|
|
157 6PY 0.00426 0.01588 -0.00896 -0.01711 0.00377
|
|
158 6PZ -0.03889 0.00000 -0.00593 0.01027 0.01489
|
|
159 7PX 0.04519 -0.06978 0.14669 -0.11271 0.02304
|
|
160 7PY -0.02609 -0.12087 0.05667 0.14669 -0.01330
|
|
161 7PZ 0.28604 0.00000 0.03472 -0.06013 -0.08248
|
|
162 8PX 0.17186 -0.04903 -0.74950 1.03353 0.61719
|
|
163 8PY -0.09922 -0.08493 0.16808 -0.74950 -0.35633
|
|
164 8PZ 0.22176 0.00000 0.23132 -0.40065 -0.28999
|
|
165 9PX 0.94462 -0.44793 -0.28855 0.45458 0.06061
|
|
166 9PY -0.54538 -0.77583 0.12139 -0.28855 -0.03500
|
|
167 9PZ 0.79429 0.00000 0.25015 -0.43328 0.10903
|
|
168 10D 0 0.06689 0.00000 0.01672 -0.02896 0.05988
|
|
169 10D+1 0.00097 -0.06979 -0.02879 -0.04380 -0.01915
|
|
170 10D-1 -0.00056 -0.12087 -0.07704 -0.02879 0.01106
|
|
171 10D+2 0.02688 -0.00580 -0.02765 -0.02859 0.02417
|
|
172 10D-2 -0.04657 -0.00335 -0.02859 0.00535 -0.04187
|
|
173 11D 0 -0.46060 0.00000 -0.10443 0.18087 -0.39695
|
|
174 11D+1 0.00050 0.45007 0.17330 0.31541 0.20078
|
|
175 11D-1 -0.00029 0.77955 0.51553 0.17330 -0.11592
|
|
176 11D+2 -0.14865 -0.00237 0.17862 0.17848 -0.17519
|
|
177 11D-2 0.25747 -0.00137 0.17848 -0.02747 0.30344
|
|
178 12D 0 1.17427 0.00000 0.04040 -0.06998 0.73404
|
|
179 12D+1 -0.40255 -0.50474 -0.41796 -0.18974 -0.09562
|
|
180 12D-1 0.23241 -0.87424 -0.67236 -0.41796 0.05521
|
|
181 12D+2 -0.21632 0.49976 -0.08115 -0.41027 0.21322
|
|
182 12D-2 0.37468 0.28854 -0.41027 0.39259 -0.36931
|
|
183 13F 0 -0.00660 0.00000 -0.01324 0.02294 -0.04618
|
|
184 13F+1 0.05294 0.00606 0.01243 0.00249 0.02150
|
|
185 13F-1 -0.03057 0.01049 0.01684 0.01243 -0.01241
|
|
186 13F+2 -0.00349 -0.03861 -0.00291 -0.01344 -0.00277
|
|
187 13F-2 0.00605 -0.02229 -0.01344 0.01261 0.00480
|
|
188 13F+3 0.00000 0.03253 -0.01723 -0.00995 0.00000
|
|
189 13F-3 0.03667 0.00000 0.00566 -0.00981 -0.03341
|
|
190 14F 0 0.09327 0.00000 0.10371 -0.17964 0.48070
|
|
191 14F+1 -0.53436 -0.05570 -0.12269 -0.09551 -0.20121
|
|
192 14F-1 0.30851 -0.09648 -0.23718 -0.12269 0.11617
|
|
193 14F+2 0.02561 0.35725 0.11968 0.10707 -0.00609
|
|
194 14F-2 -0.04435 0.20626 0.10707 -0.00395 0.01055
|
|
195 14F+3 0.00000 -0.29028 0.13683 0.07900 0.00000
|
|
196 14F-3 -0.39592 0.00000 0.01675 -0.02901 0.28275
|
|
197 15G 0 -0.00416 0.00000 0.00207 -0.00358 -0.00315
|
|
198 15G+1 -0.00515 0.00063 -0.00096 -0.00572 0.00172
|
|
199 15G-1 0.00297 0.00110 -0.00683 -0.00096 -0.00099
|
|
200 15G+2 0.00356 -0.00236 0.01018 0.00616 0.00071
|
|
201 15G-2 -0.00617 -0.00136 0.00616 0.00307 -0.00122
|
|
202 15G+3 0.00000 -0.00038 -0.00593 -0.00342 0.00000
|
|
203 15G-3 -0.00176 0.00000 0.00708 -0.01226 -0.00240
|
|
204 15G+4 0.00151 0.00441 -0.00355 0.00636 0.00146
|
|
205 15G-4 0.00262 -0.00255 -0.00636 0.01088 0.00254
|
|
206 4 H 1S -0.00588 0.00000 0.00272 0.00471 0.00699
|
|
207 2S 0.11302 0.00000 -0.02749 -0.04761 -0.11665
|
|
208 3S 0.20512 0.00000 1.22613 2.12372 -2.25007
|
|
209 4S -1.46165 0.00000 0.67692 1.17245 -0.60789
|
|
210 5S -0.10454 0.00000 -0.03335 -0.05777 0.00197
|
|
211 6PX 0.00739 0.00917 0.01711 0.01079 0.00653
|
|
212 6PY 0.00426 -0.01588 -0.00896 0.01711 0.00377
|
|
213 6PZ -0.03889 0.00000 -0.00593 -0.01027 0.01489
|
|
214 7PX -0.04519 -0.06978 -0.14669 -0.11271 -0.02304
|
|
215 7PY -0.02609 0.12087 0.05667 -0.14669 -0.01330
|
|
216 7PZ 0.28604 0.00000 0.03472 0.06013 -0.08248
|
|
217 8PX -0.17186 -0.04903 0.74950 1.03353 -0.61719
|
|
218 8PY -0.09922 0.08493 0.16808 0.74950 -0.35633
|
|
219 8PZ 0.22176 0.00000 0.23132 0.40065 -0.28999
|
|
220 9PX -0.94462 -0.44793 0.28855 0.45458 -0.06061
|
|
221 9PY -0.54538 0.77583 0.12139 0.28855 -0.03500
|
|
222 9PZ 0.79429 0.00000 0.25015 0.43328 0.10903
|
|
223 10D 0 0.06689 0.00000 0.01672 0.02896 0.05988
|
|
224 10D+1 -0.00097 -0.06979 0.02879 -0.04380 0.01915
|
|
225 10D-1 -0.00056 0.12087 -0.07704 0.02879 0.01106
|
|
226 10D+2 0.02688 0.00580 -0.02765 0.02859 0.02417
|
|
227 10D-2 0.04657 -0.00335 0.02859 0.00535 0.04187
|
|
228 11D 0 -0.46060 0.00000 -0.10443 -0.18087 -0.39695
|
|
229 11D+1 -0.00050 0.45007 -0.17330 0.31541 -0.20078
|
|
230 11D-1 -0.00029 -0.77955 0.51553 -0.17330 -0.11592
|
|
231 11D+2 -0.14865 0.00237 0.17862 -0.17848 -0.17519
|
|
232 11D-2 -0.25747 -0.00137 -0.17848 -0.02747 -0.30344
|
|
233 12D 0 1.17427 0.00000 0.04040 0.06998 0.73404
|
|
234 12D+1 0.40255 -0.50474 0.41796 -0.18974 0.09562
|
|
235 12D-1 0.23241 0.87424 -0.67236 0.41796 0.05521
|
|
236 12D+2 -0.21632 -0.49976 -0.08115 0.41027 0.21322
|
|
237 12D-2 -0.37468 0.28854 0.41027 0.39259 0.36931
|
|
238 13F 0 -0.00660 0.00000 -0.01324 -0.02294 -0.04618
|
|
239 13F+1 -0.05294 0.00606 -0.01243 0.00249 -0.02150
|
|
240 13F-1 -0.03057 -0.01049 0.01684 -0.01243 -0.01241
|
|
241 13F+2 -0.00349 0.03861 -0.00291 0.01344 -0.00277
|
|
242 13F-2 -0.00605 -0.02229 0.01344 0.01261 -0.00480
|
|
243 13F+3 0.00000 0.03253 0.01723 -0.00995 0.00000
|
|
244 13F-3 0.03667 0.00000 0.00566 0.00981 -0.03341
|
|
245 14F 0 0.09327 0.00000 0.10371 0.17964 0.48070
|
|
246 14F+1 0.53436 -0.05570 0.12269 -0.09551 0.20121
|
|
247 14F-1 0.30851 0.09648 -0.23718 0.12269 0.11617
|
|
248 14F+2 0.02561 -0.35725 0.11968 -0.10707 -0.00609
|
|
249 14F-2 0.04435 0.20626 -0.10707 -0.00395 -0.01055
|
|
250 14F+3 0.00000 -0.29028 -0.13683 0.07900 0.00000
|
|
251 14F-3 -0.39592 0.00000 0.01675 0.02901 0.28275
|
|
252 15G 0 -0.00416 0.00000 0.00207 0.00358 -0.00315
|
|
253 15G+1 0.00515 0.00063 0.00096 -0.00572 -0.00172
|
|
254 15G-1 0.00297 -0.00110 -0.00683 0.00096 -0.00099
|
|
255 15G+2 0.00356 0.00236 0.01018 -0.00616 0.00071
|
|
256 15G-2 0.00617 -0.00136 -0.00616 0.00307 0.00122
|
|
257 15G+3 0.00000 -0.00038 0.00593 -0.00342 0.00000
|
|
258 15G-3 -0.00176 0.00000 0.00708 0.01226 -0.00240
|
|
259 15G+4 0.00151 -0.00441 -0.00355 -0.00636 0.00146
|
|
260 15G-4 -0.00262 -0.00255 0.00636 0.01088 -0.00254
|
|
141 142 143 144 145
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.32249 5.32249 5.33245 5.35460 5.35460
|
|
1 1 P 1S 0.00000 0.00000 0.03313 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00821 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.55034 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.45421 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -9.41677 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 11.60672 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.61169 0.00000 0.00000
|
|
8 8PX 0.00000 -0.03684 0.00000 0.00000 -0.04127
|
|
9 8PY -0.03684 0.00000 0.00000 -0.04127 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.04643 0.00000 0.00000
|
|
11 9PX 0.00000 -0.17786 0.00000 0.00000 0.12872
|
|
12 9PY -0.17786 0.00000 0.00000 0.12872 0.00000
|
|
13 9PZ 0.00000 0.00000 0.37523 0.00000 0.00000
|
|
14 10PX 0.00000 -1.46247 0.00000 0.00000 0.78756
|
|
15 10PY -1.46247 0.00000 0.00000 0.78756 0.00000
|
|
16 10PZ 0.00000 0.00000 1.52906 0.00000 0.00000
|
|
17 11PX 0.00000 5.14972 0.00000 0.00000 -2.50211
|
|
18 11PY 5.14972 0.00000 0.00000 -2.50211 0.00000
|
|
19 11PZ 0.00000 0.00000 -0.31259 0.00000 0.00000
|
|
20 12PX 0.00000 8.73741 0.00000 0.00000 -1.90492
|
|
21 12PY 8.73741 0.00000 0.00000 -1.90492 0.00000
|
|
22 12PZ 0.00000 0.00000 -5.45644 0.00000 0.00000
|
|
23 13PX 0.00000 0.40421 0.00000 0.00000 0.05321
|
|
24 13PY 0.40421 0.00000 0.00000 0.05321 0.00000
|
|
25 13PZ 0.00000 0.00000 0.13601 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.48464 0.00000 0.00000
|
|
27 14D+1 0.00000 -2.98760 0.00000 0.00000 0.30924
|
|
28 14D-1 -2.98760 0.00000 0.00000 0.30924 0.00000
|
|
29 14D+2 -1.66958 0.00000 0.00000 0.06216 0.00000
|
|
30 14D-2 0.00000 -1.66958 0.00000 0.00000 0.06216
|
|
31 15D 0 0.00000 0.00000 0.49280 0.00000 0.00000
|
|
32 15D+1 0.00000 -3.44046 0.00000 0.00000 0.98078
|
|
33 15D-1 -3.44046 0.00000 0.00000 0.98078 0.00000
|
|
34 15D+2 -1.88194 0.00000 0.00000 2.05166 0.00000
|
|
35 15D-2 0.00000 -1.88194 0.00000 0.00000 2.05166
|
|
36 16D 0 0.00000 0.00000 -0.10587 0.00000 0.00000
|
|
37 16D+1 0.00000 0.05085 0.00000 0.00000 0.00833
|
|
38 16D-1 0.05085 0.00000 0.00000 0.00833 0.00000
|
|
39 16D+2 -0.08581 0.00000 0.00000 -0.13698 0.00000
|
|
40 16D-2 0.00000 -0.08581 0.00000 0.00000 -0.13698
|
|
41 17D 0 0.00000 0.00000 -0.03103 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.02264 0.00000 0.00000 -0.10349
|
|
43 17D-1 -0.02264 0.00000 0.00000 -0.10349 0.00000
|
|
44 17D+2 -0.03751 0.00000 0.00000 -0.01673 0.00000
|
|
45 17D-2 0.00000 -0.03751 0.00000 0.00000 -0.01673
|
|
46 18F 0 0.00000 0.00000 0.54781 0.00000 0.00000
|
|
47 18F+1 0.00000 0.24317 0.00000 0.00000 -0.02706
|
|
48 18F-1 0.24317 0.00000 0.00000 -0.02706 0.00000
|
|
49 18F+2 0.60565 0.00000 0.00000 0.62184 0.00000
|
|
50 18F-2 0.00000 0.60565 0.00000 0.00000 0.62184
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.78659 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.27513 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.40228 0.00000 0.00000 -0.08595
|
|
55 19F-1 -0.40228 0.00000 0.00000 -0.08595 0.00000
|
|
56 19F+2 0.04260 0.00000 0.00000 -0.81644 0.00000
|
|
57 19F-2 0.00000 0.04260 0.00000 0.00000 -0.81644
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.85808 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.09603 0.00000 0.00000
|
|
61 20F+1 0.00000 0.26812 0.00000 0.00000 0.20670
|
|
62 20F-1 0.26812 0.00000 0.00000 0.20670 0.00000
|
|
63 20F+2 0.58733 0.00000 0.00000 -0.00729 0.00000
|
|
64 20F-2 0.00000 0.58733 0.00000 0.00000 -0.00729
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.66171 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.70534 0.00000 0.00000
|
|
68 21G+1 0.00000 0.65726 0.00000 0.00000 0.58540
|
|
69 21G-1 0.65726 0.00000 0.00000 0.58540 0.00000
|
|
70 21G+2 0.06775 0.00000 0.00000 -0.92400 0.00000
|
|
71 21G-2 0.00000 0.06775 0.00000 0.00000 -0.92400
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 1.64055 0.00000 0.00000
|
|
74 21G+4 0.91407 0.00000 0.00000 -0.09236 0.00000
|
|
75 21G-4 0.00000 -0.91407 0.00000 0.00000 0.09236
|
|
76 22G 0 0.00000 0.00000 0.66855 0.00000 0.00000
|
|
77 22G+1 0.00000 0.15226 0.00000 0.00000 -0.73840
|
|
78 22G-1 0.15226 0.00000 0.00000 -0.73840 0.00000
|
|
79 22G+2 0.21590 0.00000 0.00000 0.79734 0.00000
|
|
80 22G-2 0.00000 0.21590 0.00000 0.00000 0.79734
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.34942 0.00000 0.00000
|
|
83 22G+4 -0.02780 0.00000 0.00000 0.20654 0.00000
|
|
84 22G-4 0.00000 0.02780 0.00000 0.00000 -0.20654
|
|
85 23H 0 0.00000 0.00000 0.20601 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.49910 0.00000 0.00000 -0.18394
|
|
87 23H-1 -0.49910 0.00000 0.00000 -0.18394 0.00000
|
|
88 23H+2 -0.27456 0.00000 0.00000 0.25082 0.00000
|
|
89 23H-2 0.00000 -0.27456 0.00000 0.00000 0.25082
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.60281 0.00000 0.00000
|
|
92 23H+4 -0.79318 0.00000 0.00000 0.11133 0.00000
|
|
93 23H-4 0.00000 0.79318 0.00000 0.00000 -0.11133
|
|
94 23H+5 0.00000 -0.35163 0.00000 0.00000 0.02411
|
|
95 23H-5 0.35163 0.00000 0.00000 -0.02411 0.00000
|
|
96 2 H 1S -0.01755 0.00000 0.01468 0.01841 0.00000
|
|
97 2S 0.84151 0.00000 -0.17442 -0.52610 0.00000
|
|
98 3S -4.42884 0.00000 -2.76761 0.84349 0.00000
|
|
99 4S -7.97275 0.00000 -1.40269 3.37667 0.00000
|
|
100 5S 0.20952 0.00000 0.12018 -0.23851 0.00000
|
|
101 6PX 0.00000 -0.01632 0.00000 0.00000 0.00644
|
|
102 6PY 0.02989 0.00000 0.00051 -0.04044 0.00000
|
|
103 6PZ 0.00392 0.00000 0.00824 0.03752 0.00000
|
|
104 7PX 0.00000 0.12227 0.00000 0.00000 -0.05492
|
|
105 7PY -0.25787 0.00000 -0.05339 0.29874 0.00000
|
|
106 7PZ 0.02041 0.00000 -0.03106 -0.27811 0.00000
|
|
107 8PX 0.00000 -0.62699 0.00000 0.00000 0.04413
|
|
108 8PY 1.82308 0.00000 0.87657 -0.85278 0.00000
|
|
109 8PZ -1.63006 0.00000 -0.41453 0.85333 0.00000
|
|
110 9PX 0.00000 -1.16171 0.00000 0.00000 -0.11989
|
|
111 9PY 2.90118 0.00000 0.26897 -1.77526 0.00000
|
|
112 9PZ -2.90973 0.00000 0.35512 1.38194 0.00000
|
|
113 10D 0 -0.03330 0.00000 -0.01922 0.02091 0.00000
|
|
114 10D+1 0.00000 0.01112 0.00000 0.00000 -0.06073
|
|
115 10D-1 0.01950 0.00000 -0.06269 -0.05606 0.00000
|
|
116 10D+2 -0.02004 0.00000 -0.01753 -0.04379 0.00000
|
|
117 10D-2 0.00000 0.07467 0.00000 0.00000 0.01894
|
|
118 11D 0 0.25554 0.00000 0.11366 -0.15329 0.00000
|
|
119 11D+1 0.00000 -0.03628 0.00000 0.00000 0.40925
|
|
120 11D-1 -0.18500 0.00000 0.51353 0.47168 0.00000
|
|
121 11D+2 0.11996 0.00000 0.19150 0.35220 0.00000
|
|
122 11D-2 0.00000 -0.54721 0.00000 0.00000 -0.15429
|
|
123 12D 0 -0.81111 0.00000 -0.15395 0.41356 0.00000
|
|
124 12D+1 0.00000 -0.46769 0.00000 0.00000 -0.77421
|
|
125 12D-1 2.01448 0.00000 -0.94326 -1.16970 0.00000
|
|
126 12D+2 0.71933 0.00000 -0.03266 -0.78284 0.00000
|
|
127 12D-2 0.00000 1.25628 0.00000 0.00000 0.26877
|
|
128 13F 0 -0.01835 0.00000 0.05234 -0.00365 0.00000
|
|
129 13F+1 0.00000 -0.02035 0.00000 0.00000 0.00540
|
|
130 13F-1 -0.04098 0.00000 -0.00087 0.01786 0.00000
|
|
131 13F+2 -0.06012 0.00000 0.03862 0.00724 0.00000
|
|
132 13F-2 0.00000 -0.01567 0.00000 0.00000 -0.04433
|
|
133 13F+3 0.00000 -0.02880 0.00000 0.00000 -0.01537
|
|
134 13F-3 0.02369 0.00000 0.01715 0.00808 0.00000
|
|
135 14F 0 0.27286 0.00000 -0.46345 0.05806 0.00000
|
|
136 14F+1 0.00000 0.14788 0.00000 0.00000 -0.11756
|
|
137 14F-1 0.57979 0.00000 -0.01735 -0.23847 0.00000
|
|
138 14F+2 0.78112 0.00000 -0.29592 -0.16508 0.00000
|
|
139 14F-2 0.00000 0.24336 0.00000 0.00000 0.47153
|
|
140 14F+3 0.00000 0.38136 0.00000 0.00000 0.09999
|
|
141 14F-3 -0.34828 0.00000 -0.22418 -0.01952 0.00000
|
|
142 15G 0 0.01236 0.00000 -0.00508 0.00181 0.00000
|
|
143 15G+1 0.00000 -0.00243 0.00000 0.00000 -0.00439
|
|
144 15G-1 0.00882 0.00000 -0.00916 -0.00386 0.00000
|
|
145 15G+2 0.01581 0.00000 -0.00326 -0.00842 0.00000
|
|
146 15G-2 0.00000 0.00958 0.00000 0.00000 0.01072
|
|
147 15G+3 0.00000 0.01344 0.00000 0.00000 0.00130
|
|
148 15G-3 -0.01236 0.00000 -0.00118 0.01225 0.00000
|
|
149 15G+4 -0.00123 0.00000 0.00443 0.00933 0.00000
|
|
150 15G-4 0.00000 -0.00982 0.00000 0.00000 0.00556
|
|
151 3 H 1S 0.00878 -0.01520 0.01468 -0.00920 0.01594
|
|
152 2S -0.42076 0.72877 -0.17442 0.26305 -0.45561
|
|
153 3S 2.21442 -3.83548 -2.76761 -0.42175 0.73048
|
|
154 4S 3.98637 -6.90460 -1.40269 -1.68834 2.92428
|
|
155 5S -0.10476 0.18145 0.12018 0.11926 -0.20656
|
|
156 6PX -0.02001 0.01833 0.00044 0.02030 -0.02872
|
|
157 6PY -0.00477 -0.02001 -0.00026 -0.00528 0.02030
|
|
158 6PZ -0.00196 0.00340 0.00824 -0.01876 0.03249
|
|
159 7PX 0.16460 -0.16283 -0.04623 -0.15314 0.21033
|
|
160 7PY 0.02724 0.16460 0.02669 0.03350 -0.15314
|
|
161 7PZ -0.01021 0.01768 -0.03106 0.13905 -0.24085
|
|
162 8PX -1.06091 1.21056 0.75914 0.38837 -0.62855
|
|
163 8PY -0.01448 -1.06091 -0.43829 -0.18010 0.38837
|
|
164 8PZ 0.81503 -1.41168 -0.41453 -0.42666 0.73900
|
|
165 9PX -1.75928 1.88546 0.23293 0.71680 -1.36142
|
|
166 9PY -0.14598 -1.75928 -0.13448 -0.53373 0.71680
|
|
167 9PZ 1.45487 -2.51990 0.35512 -0.69097 1.19679
|
|
168 10D 0 0.01665 -0.02884 -0.01922 -0.01045 0.01810
|
|
169 10D+1 -0.00363 0.01740 -0.05429 -0.00202 -0.05723
|
|
170 10D-1 0.01321 -0.00363 0.03134 -0.05956 -0.00202
|
|
171 10D+2 0.05100 0.04101 0.00876 0.00326 0.02716
|
|
172 10D-2 0.04101 0.00364 -0.01518 0.02716 -0.02811
|
|
173 11D 0 -0.12777 0.22130 0.11366 0.07665 -0.13276
|
|
174 11D+1 0.06440 -0.14782 0.44473 -0.02703 0.45607
|
|
175 11D-1 -0.07346 0.06440 -0.25677 0.42486 -0.02703
|
|
176 11D+2 -0.38042 -0.28890 -0.09575 -0.02767 -0.21932
|
|
177 11D-2 -0.28890 -0.04683 0.16584 -0.21932 0.22558
|
|
178 12D 0 0.40556 -0.70244 -0.15395 -0.20678 0.35815
|
|
179 12D+1 -1.07481 1.39394 -0.81689 0.17125 -1.07083
|
|
180 12D-1 0.15286 -1.07481 0.47163 -0.87309 0.17125
|
|
181 12D+2 1.12204 0.23251 0.01633 0.00587 0.45536
|
|
182 12D-2 0.23251 0.85356 -0.02828 0.45536 -0.51994
|
|
183 13F 0 0.00918 -0.01589 0.05234 0.00183 -0.00316
|
|
184 13F+1 0.00893 -0.03582 -0.00076 -0.00540 0.01475
|
|
185 13F-1 -0.02551 0.00893 0.00044 0.00852 -0.00540
|
|
186 13F+2 -0.02678 0.01925 -0.01931 -0.03144 -0.02233
|
|
187 13F-2 0.01925 -0.04901 0.03344 -0.02233 -0.00565
|
|
188 13F+3 0.02494 0.01440 0.00000 0.01331 0.00768
|
|
189 13F-3 -0.01185 0.02052 0.01715 -0.00404 0.00700
|
|
190 14F 0 -0.13643 0.23630 -0.46345 -0.02903 0.05028
|
|
191 14F+1 -0.18702 0.47182 -0.01502 0.05236 -0.20824
|
|
192 14F-1 0.25586 -0.18702 0.00867 -0.14779 0.05236
|
|
193 14F+2 0.37780 -0.23286 0.14796 0.31238 0.27566
|
|
194 14F-2 -0.23286 0.64668 -0.25628 0.27566 -0.00593
|
|
195 14F+3 -0.33027 -0.19068 0.00000 -0.08659 -0.04999
|
|
196 14F-3 0.17414 -0.30162 -0.22418 0.00976 -0.01690
|
|
197 15G 0 -0.00618 0.01070 -0.00508 -0.00091 0.00157
|
|
198 15G+1 -0.00487 0.00600 -0.00793 -0.00023 -0.00400
|
|
199 15G-1 0.00038 -0.00487 0.00458 -0.00426 -0.00023
|
|
200 15G+2 0.01114 -0.00270 0.00163 0.00594 0.00829
|
|
201 15G-2 -0.00270 0.01425 -0.00283 0.00829 -0.00364
|
|
202 15G+3 -0.01164 -0.00672 0.00000 -0.00113 -0.00065
|
|
203 15G-3 0.00618 -0.01070 -0.00118 -0.00613 0.01061
|
|
204 15G+4 0.00706 0.00478 -0.00222 -0.00184 -0.00645
|
|
205 15G-4 -0.00478 -0.00153 -0.00384 0.00645 -0.00561
|
|
206 4 H 1S 0.00878 0.01520 0.01468 -0.00920 -0.01594
|
|
207 2S -0.42076 -0.72877 -0.17442 0.26305 0.45561
|
|
208 3S 2.21442 3.83548 -2.76761 -0.42175 -0.73048
|
|
209 4S 3.98637 6.90460 -1.40269 -1.68834 -2.92428
|
|
210 5S -0.10476 -0.18145 0.12018 0.11926 0.20656
|
|
211 6PX 0.02001 0.01833 -0.00044 -0.02030 -0.02872
|
|
212 6PY -0.00477 0.02001 -0.00026 -0.00528 -0.02030
|
|
213 6PZ -0.00196 -0.00340 0.00824 -0.01876 -0.03249
|
|
214 7PX -0.16460 -0.16283 0.04623 0.15314 0.21033
|
|
215 7PY 0.02724 -0.16460 0.02669 0.03350 0.15314
|
|
216 7PZ -0.01021 -0.01768 -0.03106 0.13905 0.24085
|
|
217 8PX 1.06091 1.21056 -0.75914 -0.38837 -0.62855
|
|
218 8PY -0.01448 1.06091 -0.43829 -0.18010 -0.38837
|
|
219 8PZ 0.81503 1.41168 -0.41453 -0.42666 -0.73900
|
|
220 9PX 1.75928 1.88546 -0.23293 -0.71680 -1.36142
|
|
221 9PY -0.14598 1.75928 -0.13448 -0.53373 -0.71680
|
|
222 9PZ 1.45487 2.51990 0.35512 -0.69097 -1.19679
|
|
223 10D 0 0.01665 0.02884 -0.01922 -0.01045 -0.01810
|
|
224 10D+1 0.00363 0.01740 0.05429 0.00202 -0.05723
|
|
225 10D-1 0.01321 0.00363 0.03134 -0.05956 0.00202
|
|
226 10D+2 0.05100 -0.04101 0.00876 0.00326 -0.02716
|
|
227 10D-2 -0.04101 0.00364 0.01518 -0.02716 -0.02811
|
|
228 11D 0 -0.12777 -0.22130 0.11366 0.07665 0.13276
|
|
229 11D+1 -0.06440 -0.14782 -0.44473 0.02703 0.45607
|
|
230 11D-1 -0.07346 -0.06440 -0.25677 0.42486 0.02703
|
|
231 11D+2 -0.38042 0.28890 -0.09575 -0.02767 0.21932
|
|
232 11D-2 0.28890 -0.04683 -0.16584 0.21932 0.22558
|
|
233 12D 0 0.40556 0.70244 -0.15395 -0.20678 -0.35815
|
|
234 12D+1 1.07481 1.39394 0.81689 -0.17125 -1.07083
|
|
235 12D-1 0.15286 1.07481 0.47163 -0.87309 -0.17125
|
|
236 12D+2 1.12204 -0.23251 0.01633 0.00587 -0.45536
|
|
237 12D-2 -0.23251 0.85356 0.02828 -0.45536 -0.51994
|
|
238 13F 0 0.00918 0.01589 0.05234 0.00183 0.00316
|
|
239 13F+1 -0.00893 -0.03582 0.00076 0.00540 0.01475
|
|
240 13F-1 -0.02551 -0.00893 0.00044 0.00852 0.00540
|
|
241 13F+2 -0.02678 -0.01925 -0.01931 -0.03144 0.02233
|
|
242 13F-2 -0.01925 -0.04901 -0.03344 0.02233 -0.00565
|
|
243 13F+3 -0.02494 0.01440 0.00000 -0.01331 0.00768
|
|
244 13F-3 -0.01185 -0.02052 0.01715 -0.00404 -0.00700
|
|
245 14F 0 -0.13643 -0.23630 -0.46345 -0.02903 -0.05028
|
|
246 14F+1 0.18702 0.47182 0.01502 -0.05236 -0.20824
|
|
247 14F-1 0.25586 0.18702 0.00867 -0.14779 -0.05236
|
|
248 14F+2 0.37780 0.23286 0.14796 0.31238 -0.27566
|
|
249 14F-2 0.23286 0.64668 0.25628 -0.27566 -0.00593
|
|
250 14F+3 0.33027 -0.19068 0.00000 0.08659 -0.04999
|
|
251 14F-3 0.17414 0.30162 -0.22418 0.00976 0.01690
|
|
252 15G 0 -0.00618 -0.01070 -0.00508 -0.00091 -0.00157
|
|
253 15G+1 0.00487 0.00600 0.00793 0.00023 -0.00400
|
|
254 15G-1 0.00038 0.00487 0.00458 -0.00426 0.00023
|
|
255 15G+2 0.01114 0.00270 0.00163 0.00594 -0.00829
|
|
256 15G-2 0.00270 0.01425 0.00283 -0.00829 -0.00364
|
|
257 15G+3 0.01164 -0.00672 0.00000 0.00113 -0.00065
|
|
258 15G-3 0.00618 0.01070 -0.00118 -0.00613 -0.01061
|
|
259 15G+4 0.00706 -0.00478 -0.00222 -0.00184 0.00645
|
|
260 15G-4 0.00478 -0.00153 0.00384 -0.00645 -0.00561
|
|
146 147 148 149 150
|
|
(A1)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 5.42765 5.42924 5.42924 5.46863 5.50211
|
|
1 1 P 1S -0.02018 0.00000 0.00000 -0.11089 0.00000
|
|
2 2S -0.05177 0.00000 0.00000 0.03033 0.00000
|
|
3 3S -0.49912 0.00000 0.00000 -1.40785 0.00000
|
|
4 4S -2.85411 0.00000 0.00000 -2.80136 0.00000
|
|
5 5S 8.66913 0.00000 0.00000 -1.17507 0.00000
|
|
6 6S -6.45979 0.00000 0.00000 11.92824 0.00000
|
|
7 7S 1.04927 0.00000 0.00000 1.03836 0.00000
|
|
8 8PX 0.00000 0.00000 0.05926 0.00000 0.00000
|
|
9 8PY 0.00000 0.05926 0.00000 0.00000 0.00000
|
|
10 8PZ 0.07416 0.00000 0.00000 -0.09364 0.00000
|
|
11 9PX 0.00000 0.00000 -0.45159 0.00000 0.00000
|
|
12 9PY 0.00000 -0.45159 0.00000 0.00000 0.00000
|
|
13 9PZ -0.29428 0.00000 0.00000 0.34395 0.00000
|
|
14 10PX 0.00000 0.00000 -2.49984 0.00000 0.00000
|
|
15 10PY 0.00000 -2.49984 0.00000 0.00000 0.00000
|
|
16 10PZ -0.94919 0.00000 0.00000 1.68810 0.00000
|
|
17 11PX 0.00000 0.00000 6.20579 0.00000 0.00000
|
|
18 11PY 0.00000 6.20579 0.00000 0.00000 0.00000
|
|
19 11PZ -1.17417 0.00000 0.00000 -2.83018 0.00000
|
|
20 12PX 0.00000 0.00000 3.44488 0.00000 0.00000
|
|
21 12PY 0.00000 3.44488 0.00000 0.00000 0.00000
|
|
22 12PZ 2.00386 0.00000 0.00000 -4.26933 0.00000
|
|
23 13PX 0.00000 0.00000 0.03059 0.00000 0.00000
|
|
24 13PY 0.00000 0.03059 0.00000 0.00000 0.00000
|
|
25 13PZ -0.32560 0.00000 0.00000 0.00922 0.00000
|
|
26 14D 0 0.07654 0.00000 0.00000 -0.12769 0.00000
|
|
27 14D+1 0.00000 0.00000 -0.48544 0.00000 0.00000
|
|
28 14D-1 0.00000 -0.48544 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.47341 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.47341 0.00000 0.00000
|
|
31 15D 0 0.59453 0.00000 0.00000 -0.47870 0.00000
|
|
32 15D+1 0.00000 0.00000 -3.90285 0.00000 0.00000
|
|
33 15D-1 0.00000 -3.90285 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -2.28126 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 -2.28126 0.00000 0.00000
|
|
36 16D 0 -0.23437 0.00000 0.00000 0.10258 0.00000
|
|
37 16D+1 0.00000 0.00000 0.43385 0.00000 0.00000
|
|
38 16D-1 0.00000 0.43385 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.28625 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.28625 0.00000 0.00000
|
|
41 17D 0 -0.06882 0.00000 0.00000 0.04043 0.00000
|
|
42 17D+1 0.00000 0.00000 0.02938 0.00000 0.00000
|
|
43 17D-1 0.00000 0.02938 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.14757 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.14757 0.00000 0.00000
|
|
46 18F 0 -0.04065 0.00000 0.00000 0.42953 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.42365 0.00000 0.00000
|
|
48 18F-1 0.00000 -0.42365 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.21159 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.21159 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.34487
|
|
52 18F-3 0.54330 0.00000 0.00000 0.16850 0.00000
|
|
53 19F 0 -0.96066 0.00000 0.00000 1.48457 0.00000
|
|
54 19F+1 0.00000 0.00000 0.90913 0.00000 0.00000
|
|
55 19F-1 0.00000 0.90913 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 1.89480 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 1.89480 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.53620
|
|
59 19F-3 0.70154 0.00000 0.00000 -1.26308 0.00000
|
|
60 20F 0 0.72179 0.00000 0.00000 -0.57119 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.08199 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.08199 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.56647 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.56647 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.04345
|
|
66 20F-3 -0.61731 0.00000 0.00000 0.54674 0.00000
|
|
67 21G 0 -0.27654 0.00000 0.00000 -0.90114 0.00000
|
|
68 21G+1 0.00000 0.00000 0.41723 0.00000 0.00000
|
|
69 21G-1 0.00000 0.41723 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.20849 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.20849 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.88673
|
|
73 21G-3 -0.34557 0.00000 0.00000 0.17175 0.00000
|
|
74 21G+4 0.00000 -0.29455 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.29455 0.00000 0.00000
|
|
76 22G 0 0.36602 0.00000 0.00000 0.51052 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.26742 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.26742 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 -0.24548 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.24548 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.05025
|
|
82 22G-3 0.37459 0.00000 0.00000 0.27311 0.00000
|
|
83 22G+4 0.00000 0.65168 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.65168 0.00000 0.00000
|
|
85 23H 0 0.12250 0.00000 0.00000 0.09768 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.24718 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.24718 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.04134 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.04134 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -1.11015
|
|
91 23H-3 -0.56761 0.00000 0.00000 -0.05949 0.00000
|
|
92 23H+4 0.00000 0.06093 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.06093 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.24918 0.00000 0.00000
|
|
95 23H-5 0.00000 0.24918 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.00608 -0.03107 0.00000 -0.00528 0.00000
|
|
97 2S -0.06679 0.70845 0.00000 0.35242 0.00000
|
|
98 3S 1.03736 -3.45285 0.00000 -2.20819 0.00000
|
|
99 4S 0.12253 -4.64085 0.00000 -3.10917 0.00000
|
|
100 5S -0.25063 0.15375 0.00000 0.06695 0.00000
|
|
101 6PX 0.00000 0.00000 0.05126 0.00000 -0.00107
|
|
102 6PY 0.01550 0.03775 0.00000 0.02671 0.00000
|
|
103 6PZ 0.03388 -0.03746 0.00000 -0.01245 0.00000
|
|
104 7PX 0.00000 0.00000 -0.38212 0.00000 0.03282
|
|
105 7PY -0.12791 -0.31345 0.00000 -0.20291 0.00000
|
|
106 7PZ -0.25126 0.29768 0.00000 0.09797 0.00000
|
|
107 8PX 0.00000 0.00000 0.51765 0.00000 -0.49261
|
|
108 8PY 0.21847 2.22146 0.00000 0.98914 0.00000
|
|
109 8PZ 0.46075 -1.40087 0.00000 -0.59649 0.00000
|
|
110 9PX 0.00000 0.00000 -0.41797 0.00000 -0.83444
|
|
111 9PY 0.33974 2.63831 0.00000 1.52231 0.00000
|
|
112 9PZ -0.26961 -1.81592 0.00000 -0.90787 0.00000
|
|
113 10D 0 0.02957 0.00864 0.00000 0.04084 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.08128 0.00000 0.02276
|
|
115 10D-1 0.04157 0.05638 0.00000 0.08228 0.00000
|
|
116 10D+2 -0.02946 0.01541 0.00000 -0.00388 0.00000
|
|
117 10D-2 0.00000 0.00000 -0.00924 0.00000 0.06343
|
|
118 11D 0 -0.21611 -0.07673 0.00000 -0.26589 0.00000
|
|
119 11D+1 0.00000 0.00000 0.53497 0.00000 -0.12504
|
|
120 11D-1 -0.31766 -0.44296 0.00000 -0.57255 0.00000
|
|
121 11D+2 0.14924 -0.16246 0.00000 0.00481 0.00000
|
|
122 11D-2 0.00000 0.00000 0.04837 0.00000 -0.47846
|
|
123 12D 0 0.35446 0.36507 0.00000 0.35030 0.00000
|
|
124 12D+1 0.00000 0.00000 -0.54938 0.00000 -0.01072
|
|
125 12D-1 0.85199 1.62684 0.00000 0.92094 0.00000
|
|
126 12D+2 0.48732 1.15253 0.00000 0.11408 0.00000
|
|
127 12D-2 0.00000 0.00000 0.16741 0.00000 1.25554
|
|
128 13F 0 -0.02484 0.00238 0.00000 0.00420 0.00000
|
|
129 13F+1 0.00000 0.00000 -0.00143 0.00000 -0.04403
|
|
130 13F-1 -0.03514 0.01057 0.00000 0.01121 0.00000
|
|
131 13F+2 -0.04848 0.00284 0.00000 0.00939 0.00000
|
|
132 13F-2 0.00000 0.00000 -0.04550 0.00000 0.00963
|
|
133 13F+3 0.00000 0.00000 -0.03483 0.00000 -0.04311
|
|
134 13F-3 0.04098 0.00422 0.00000 -0.02622 0.00000
|
|
135 14F 0 0.28946 0.14195 0.00000 0.02976 0.00000
|
|
136 14F+1 0.00000 0.00000 0.04565 0.00000 0.44260
|
|
137 14F-1 0.22100 -0.04060 0.00000 -0.07603 0.00000
|
|
138 14F+2 0.50708 0.16639 0.00000 -0.00848 0.00000
|
|
139 14F-2 0.00000 0.00000 0.38116 0.00000 -0.03983
|
|
140 14F+3 0.00000 0.00000 0.27112 0.00000 0.57060
|
|
141 14F-3 -0.42737 -0.14634 0.00000 0.24520 0.00000
|
|
142 15G 0 -0.00521 0.01598 0.00000 0.00753 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00125 0.00000 0.00160
|
|
144 15G-1 -0.01175 -0.01478 0.00000 -0.00629 0.00000
|
|
145 15G+2 -0.00030 0.00902 0.00000 0.00892 0.00000
|
|
146 15G-2 0.00000 0.00000 -0.00446 0.00000 0.00605
|
|
147 15G+3 0.00000 0.00000 -0.00397 0.00000 0.01217
|
|
148 15G-3 -0.00472 -0.01416 0.00000 -0.00922 0.00000
|
|
149 15G+4 0.00216 -0.00523 0.00000 -0.00373 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00264 0.00000 -0.00982
|
|
151 3 H 1S -0.00608 0.01553 -0.02690 -0.00528 0.00000
|
|
152 2S -0.06679 -0.35423 0.61354 0.35242 0.00000
|
|
153 3S 1.03736 1.72643 -2.99026 -2.20819 0.00000
|
|
154 4S 0.12253 2.32042 -4.01909 -3.10917 0.00000
|
|
155 5S -0.25063 -0.07688 0.13316 0.06695 0.00000
|
|
156 6PX 0.01343 0.00585 0.04113 0.02313 0.00053
|
|
157 6PY -0.00775 0.04789 0.00585 -0.01335 0.00092
|
|
158 6PZ 0.03388 0.01873 -0.03244 -0.01245 0.00000
|
|
159 7PX -0.11078 -0.02974 -0.33061 -0.17573 -0.01641
|
|
160 7PY 0.06396 -0.36495 -0.02974 0.10146 -0.02842
|
|
161 7PZ -0.25126 -0.14884 0.25780 0.09797 0.00000
|
|
162 8PX 0.18920 -0.73777 1.79550 0.85662 0.24630
|
|
163 8PY -0.10923 0.94360 -0.73777 -0.49457 0.42661
|
|
164 8PZ 0.46075 0.70044 -1.21319 -0.59649 0.00000
|
|
165 9PX 0.29422 -1.32341 1.87424 1.31836 0.41722
|
|
166 9PY -0.16987 0.34610 -1.32341 -0.76115 0.72265
|
|
167 9PZ -0.26961 0.90796 -1.57263 -0.90787 0.00000
|
|
168 10D 0 0.02957 -0.00432 0.00748 0.04084 0.00000
|
|
169 10D+1 0.03600 -0.05961 0.02197 0.07126 -0.01138
|
|
170 10D-1 -0.02078 -0.04686 -0.05961 -0.04114 -0.01971
|
|
171 10D+2 0.01473 -0.00308 -0.01068 0.00194 -0.05493
|
|
172 10D-2 -0.02551 -0.01068 0.00925 -0.00336 -0.03172
|
|
173 11D 0 -0.21611 0.03836 -0.06645 -0.26589 0.00000
|
|
174 11D+1 -0.27510 0.42345 -0.19848 -0.49584 0.06252
|
|
175 11D-1 0.15883 0.29048 0.42345 0.28627 0.10829
|
|
176 11D+2 -0.07462 -0.00434 0.09129 -0.00240 0.41436
|
|
177 11D-2 0.12925 0.09129 -0.10975 0.00416 0.23923
|
|
178 12D 0 0.35446 -0.18254 0.31616 0.35030 0.00000
|
|
179 12D+1 0.73785 -0.94233 1.08278 0.79755 0.00536
|
|
180 12D-1 -0.42600 -0.00533 -0.94233 -0.46047 0.00928
|
|
181 12D+2 -0.24366 0.41369 -0.42657 -0.05704 -1.08733
|
|
182 12D-2 0.42204 -0.42657 0.90625 0.09880 -0.62777
|
|
183 13F 0 -0.02484 -0.00119 0.00206 0.00420 0.00000
|
|
184 13F+1 -0.03043 -0.00520 0.00757 0.00971 0.02202
|
|
185 13F-1 0.01757 0.00157 -0.00520 -0.00561 0.03813
|
|
186 13F+2 0.02424 -0.03342 -0.02093 -0.00470 -0.00834
|
|
187 13F-2 -0.04198 -0.02093 -0.00924 0.00813 -0.00482
|
|
188 13F+3 0.00000 0.03016 0.01741 0.00000 -0.04311
|
|
189 13F-3 0.04098 -0.00211 0.00365 -0.02622 0.00000
|
|
190 14F 0 0.28946 -0.07097 0.12293 0.02976 0.00000
|
|
191 14F+1 0.19139 0.03735 -0.01903 -0.06584 -0.22130
|
|
192 14F-1 -0.11050 0.02409 0.03735 0.03801 -0.38330
|
|
193 14F+2 -0.25354 0.32747 0.09300 0.00424 0.03449
|
|
194 14F-2 0.43915 0.09300 0.22008 -0.00734 0.01991
|
|
195 14F+3 0.00000 -0.23480 -0.13556 0.00000 0.57060
|
|
196 14F-3 -0.42737 0.07317 -0.12674 0.24520 0.00000
|
|
197 15G 0 -0.00521 -0.00799 0.01384 0.00753 0.00000
|
|
198 15G+1 -0.01017 0.00694 -0.01077 -0.00544 -0.00080
|
|
199 15G-1 0.00587 -0.00276 0.00694 0.00314 -0.00139
|
|
200 15G+2 0.00015 -0.00109 -0.00584 -0.00446 -0.00524
|
|
201 15G-2 -0.00026 -0.00584 0.00565 0.00772 -0.00302
|
|
202 15G+3 0.00000 0.00343 0.00198 0.00000 0.01217
|
|
203 15G-3 -0.00472 0.00708 -0.01226 -0.00922 0.00000
|
|
204 15G+4 -0.00108 -0.00329 0.00112 0.00187 -0.00850
|
|
205 15G-4 -0.00187 -0.00112 0.00458 0.00323 0.00491
|
|
206 4 H 1S -0.00608 0.01553 0.02690 -0.00528 0.00000
|
|
207 2S -0.06679 -0.35423 -0.61354 0.35242 0.00000
|
|
208 3S 1.03736 1.72643 2.99026 -2.20819 0.00000
|
|
209 4S 0.12253 2.32042 4.01909 -3.10917 0.00000
|
|
210 5S -0.25063 -0.07688 -0.13316 0.06695 0.00000
|
|
211 6PX -0.01343 -0.00585 0.04113 -0.02313 0.00053
|
|
212 6PY -0.00775 0.04789 -0.00585 -0.01335 -0.00092
|
|
213 6PZ 0.03388 0.01873 0.03244 -0.01245 0.00000
|
|
214 7PX 0.11078 0.02974 -0.33061 0.17573 -0.01641
|
|
215 7PY 0.06396 -0.36495 0.02974 0.10146 0.02842
|
|
216 7PZ -0.25126 -0.14884 -0.25780 0.09797 0.00000
|
|
217 8PX -0.18920 0.73777 1.79550 -0.85662 0.24630
|
|
218 8PY -0.10923 0.94360 0.73777 -0.49457 -0.42661
|
|
219 8PZ 0.46075 0.70044 1.21319 -0.59649 0.00000
|
|
220 9PX -0.29422 1.32341 1.87424 -1.31836 0.41722
|
|
221 9PY -0.16987 0.34610 1.32341 -0.76115 -0.72265
|
|
222 9PZ -0.26961 0.90796 1.57263 -0.90787 0.00000
|
|
223 10D 0 0.02957 -0.00432 -0.00748 0.04084 0.00000
|
|
224 10D+1 -0.03600 0.05961 0.02197 -0.07126 -0.01138
|
|
225 10D-1 -0.02078 -0.04686 0.05961 -0.04114 0.01971
|
|
226 10D+2 0.01473 -0.00308 0.01068 0.00194 0.05493
|
|
227 10D-2 0.02551 0.01068 0.00925 0.00336 -0.03172
|
|
228 11D 0 -0.21611 0.03836 0.06645 -0.26589 0.00000
|
|
229 11D+1 0.27510 -0.42345 -0.19848 0.49584 0.06252
|
|
230 11D-1 0.15883 0.29048 -0.42345 0.28627 -0.10829
|
|
231 11D+2 -0.07462 -0.00434 -0.09129 -0.00240 -0.41436
|
|
232 11D-2 -0.12925 -0.09129 -0.10975 -0.00416 0.23923
|
|
233 12D 0 0.35446 -0.18254 -0.31616 0.35030 0.00000
|
|
234 12D+1 -0.73785 0.94233 1.08278 -0.79755 0.00536
|
|
235 12D-1 -0.42600 -0.00533 0.94233 -0.46047 -0.00928
|
|
236 12D+2 -0.24366 0.41369 0.42657 -0.05704 1.08733
|
|
237 12D-2 -0.42204 0.42657 0.90625 -0.09880 -0.62777
|
|
238 13F 0 -0.02484 -0.00119 -0.00206 0.00420 0.00000
|
|
239 13F+1 0.03043 0.00520 0.00757 -0.00971 0.02202
|
|
240 13F-1 0.01757 0.00157 0.00520 -0.00561 -0.03813
|
|
241 13F+2 0.02424 -0.03342 0.02093 -0.00470 0.00834
|
|
242 13F-2 0.04198 0.02093 -0.00924 -0.00813 -0.00482
|
|
243 13F+3 0.00000 -0.03016 0.01741 0.00000 -0.04311
|
|
244 13F-3 0.04098 -0.00211 -0.00365 -0.02622 0.00000
|
|
245 14F 0 0.28946 -0.07097 -0.12293 0.02976 0.00000
|
|
246 14F+1 -0.19139 -0.03735 -0.01903 0.06584 -0.22130
|
|
247 14F-1 -0.11050 0.02409 -0.03735 0.03801 0.38330
|
|
248 14F+2 -0.25354 0.32747 -0.09300 0.00424 -0.03449
|
|
249 14F-2 -0.43915 -0.09300 0.22008 0.00734 0.01991
|
|
250 14F+3 0.00000 0.23480 -0.13556 0.00000 0.57060
|
|
251 14F-3 -0.42737 0.07317 0.12674 0.24520 0.00000
|
|
252 15G 0 -0.00521 -0.00799 -0.01384 0.00753 0.00000
|
|
253 15G+1 0.01017 -0.00694 -0.01077 0.00544 -0.00080
|
|
254 15G-1 0.00587 -0.00276 -0.00694 0.00314 0.00139
|
|
255 15G+2 0.00015 -0.00109 0.00584 -0.00446 0.00524
|
|
256 15G-2 0.00026 0.00584 0.00565 -0.00772 -0.00302
|
|
257 15G+3 0.00000 -0.00343 0.00198 0.00000 0.01217
|
|
258 15G-3 -0.00472 0.00708 0.01226 -0.00922 0.00000
|
|
259 15G+4 -0.00108 -0.00329 -0.00112 0.00187 0.00850
|
|
260 15G-4 0.00187 0.00112 0.00458 -0.00323 0.00491
|
|
151 152 153 154 155
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.58357 5.58357 5.68301 5.78019 5.78019
|
|
1 1 P 1S 0.00000 0.00000 -0.08378 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01524 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.25457 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.79366 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.85646 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 8.17174 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 3.12922 0.00000 0.00000
|
|
8 8PX 0.00000 0.01003 0.00000 0.00000 -0.00870
|
|
9 8PY 0.01003 0.00000 0.00000 -0.00870 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.00628 0.00000 0.00000
|
|
11 9PX 0.00000 -0.01271 0.00000 0.00000 0.04666
|
|
12 9PY -0.01271 0.00000 0.00000 0.04666 0.00000
|
|
13 9PZ 0.00000 0.00000 0.13093 0.00000 0.00000
|
|
14 10PX 0.00000 0.13209 0.00000 0.00000 0.20480
|
|
15 10PY 0.13209 0.00000 0.00000 0.20480 0.00000
|
|
16 10PZ 0.00000 0.00000 1.08845 0.00000 0.00000
|
|
17 11PX 0.00000 -1.22862 0.00000 0.00000 -0.09106
|
|
18 11PY -1.22862 0.00000 0.00000 -0.09106 0.00000
|
|
19 11PZ 0.00000 0.00000 -4.17886 0.00000 0.00000
|
|
20 12PX 0.00000 -1.49582 0.00000 0.00000 -0.40631
|
|
21 12PY -1.49582 0.00000 0.00000 -0.40631 0.00000
|
|
22 12PZ 0.00000 0.00000 -4.13338 0.00000 0.00000
|
|
23 13PX 0.00000 0.04461 0.00000 0.00000 0.30541
|
|
24 13PY 0.04461 0.00000 0.00000 0.30541 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.69640 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.82768 0.00000 0.00000
|
|
27 14D+1 0.00000 0.77042 0.00000 0.00000 -0.63493
|
|
28 14D-1 0.77042 0.00000 0.00000 -0.63493 0.00000
|
|
29 14D+2 -0.74431 0.00000 0.00000 0.08168 0.00000
|
|
30 14D-2 0.00000 -0.74431 0.00000 0.00000 0.08168
|
|
31 15D 0 0.00000 0.00000 1.14717 0.00000 0.00000
|
|
32 15D+1 0.00000 1.13409 0.00000 0.00000 -0.14653
|
|
33 15D-1 1.13409 0.00000 0.00000 -0.14653 0.00000
|
|
34 15D+2 -0.68021 0.00000 0.00000 0.43332 0.00000
|
|
35 15D-2 0.00000 -0.68021 0.00000 0.00000 0.43332
|
|
36 16D 0 0.00000 0.00000 -0.20224 0.00000 0.00000
|
|
37 16D+1 0.00000 0.13459 0.00000 0.00000 0.02111
|
|
38 16D-1 0.13459 0.00000 0.00000 0.02111 0.00000
|
|
39 16D+2 0.20068 0.00000 0.00000 -0.06313 0.00000
|
|
40 16D-2 0.00000 0.20068 0.00000 0.00000 -0.06313
|
|
41 17D 0 0.00000 0.00000 0.07029 0.00000 0.00000
|
|
42 17D+1 0.00000 0.02330 0.00000 0.00000 0.08515
|
|
43 17D-1 0.02330 0.00000 0.00000 0.08515 0.00000
|
|
44 17D+2 0.02592 0.00000 0.00000 0.02182 0.00000
|
|
45 17D-2 0.00000 0.02592 0.00000 0.00000 0.02182
|
|
46 18F 0 0.00000 0.00000 -0.45104 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.51153 0.00000 0.00000 0.71622
|
|
48 18F-1 -0.51153 0.00000 0.00000 0.71622 0.00000
|
|
49 18F+2 0.53382 0.00000 0.00000 0.13504 0.00000
|
|
50 18F-2 0.00000 0.53382 0.00000 0.00000 0.13504
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.20904 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.11406 0.00000 0.00000
|
|
54 19F+1 0.00000 0.23499 0.00000 0.00000 0.70839
|
|
55 19F-1 0.23499 0.00000 0.00000 0.70839 0.00000
|
|
56 19F+2 -0.44648 0.00000 0.00000 0.63789 0.00000
|
|
57 19F-2 0.00000 -0.44648 0.00000 0.00000 0.63789
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.10608 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.02135 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.51856 0.00000 0.00000 -0.45918
|
|
62 20F-1 -0.51856 0.00000 0.00000 -0.45918 0.00000
|
|
63 20F+2 0.15041 0.00000 0.00000 -0.51430 0.00000
|
|
64 20F-2 0.00000 0.15041 0.00000 0.00000 -0.51430
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.35311 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.50442 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.00605 0.00000 0.00000 -0.80519
|
|
69 21G-1 -0.00605 0.00000 0.00000 -0.80519 0.00000
|
|
70 21G+2 0.22648 0.00000 0.00000 -1.08711 0.00000
|
|
71 21G-2 0.00000 0.22648 0.00000 0.00000 -1.08711
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.90474 0.00000 0.00000
|
|
74 21G+4 -0.47291 0.00000 0.00000 -0.88200 0.00000
|
|
75 21G-4 0.00000 0.47291 0.00000 0.00000 0.88200
|
|
76 22G 0 0.00000 0.00000 -0.58785 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.11180 0.00000 0.00000 0.67873
|
|
78 22G-1 -0.11180 0.00000 0.00000 0.67873 0.00000
|
|
79 22G+2 0.51564 0.00000 0.00000 0.48646 0.00000
|
|
80 22G-2 0.00000 0.51564 0.00000 0.00000 0.48646
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.15987 0.00000 0.00000
|
|
83 22G+4 -0.08234 0.00000 0.00000 0.31206 0.00000
|
|
84 22G-4 0.00000 0.08234 0.00000 0.00000 -0.31206
|
|
85 23H 0 0.00000 0.00000 -0.24261 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.13215 0.00000 0.00000 -0.24130
|
|
87 23H-1 -0.13215 0.00000 0.00000 -0.24130 0.00000
|
|
88 23H+2 -0.38255 0.00000 0.00000 0.43758 0.00000
|
|
89 23H-2 0.00000 -0.38255 0.00000 0.00000 0.43758
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.48831 0.00000 0.00000
|
|
92 23H+4 0.22460 0.00000 0.00000 0.65767 0.00000
|
|
93 23H-4 0.00000 -0.22460 0.00000 0.00000 -0.65767
|
|
94 23H+5 0.00000 -0.00853 0.00000 0.00000 0.34158
|
|
95 23H-5 0.00853 0.00000 0.00000 -0.34158 0.00000
|
|
96 2 H 1S 0.00371 0.00000 -0.01014 -0.01041 0.00000
|
|
97 2S -0.04067 0.00000 0.21049 0.12749 0.00000
|
|
98 3S 0.24788 0.00000 -1.34822 -0.38984 0.00000
|
|
99 4S 1.95141 0.00000 -3.71158 0.08684 0.00000
|
|
100 5S -0.16364 0.00000 -0.26543 -0.19823 0.00000
|
|
101 6PX 0.00000 0.06289 0.00000 0.00000 0.02298
|
|
102 6PY -0.03117 0.00000 0.01084 0.04792 0.00000
|
|
103 6PZ -0.00366 0.00000 -0.02146 0.07224 0.00000
|
|
104 7PX 0.00000 -0.45033 0.00000 0.00000 -0.18863
|
|
105 7PY 0.24634 0.00000 -0.09565 -0.33424 0.00000
|
|
106 7PZ 0.01284 0.00000 0.18148 -0.57816 0.00000
|
|
107 8PX 0.00000 0.54808 0.00000 0.00000 0.73400
|
|
108 8PY -0.54135 0.00000 0.79708 0.78647 0.00000
|
|
109 8PZ 0.19295 0.00000 -0.68605 1.37158 0.00000
|
|
110 9PX 0.00000 0.84141 0.00000 0.00000 -0.31509
|
|
111 9PY -1.58996 0.00000 2.37368 0.09957 0.00000
|
|
112 9PZ -0.22540 0.00000 -0.47063 0.29902 0.00000
|
|
113 10D 0 -0.09726 0.00000 -0.00277 -0.04756 0.00000
|
|
114 10D+1 0.00000 0.02227 0.00000 0.00000 0.02106
|
|
115 10D-1 0.02552 0.00000 -0.00647 0.02232 0.00000
|
|
116 10D+2 -0.03712 0.00000 0.09377 0.02485 0.00000
|
|
117 10D-2 0.00000 -0.07688 0.00000 0.00000 0.08063
|
|
118 11D 0 0.70033 0.00000 -0.02082 0.28768 0.00000
|
|
119 11D+1 0.00000 -0.16681 0.00000 0.00000 -0.14476
|
|
120 11D-1 -0.16324 0.00000 0.01283 -0.15416 0.00000
|
|
121 11D+2 0.31946 0.00000 -0.69493 -0.18115 0.00000
|
|
122 11D-2 0.00000 0.57070 0.00000 0.00000 -0.54889
|
|
123 12D 0 -1.00669 0.00000 0.22214 0.33507 0.00000
|
|
124 12D+1 0.00000 0.80377 0.00000 0.00000 0.12328
|
|
125 12D-1 -0.03873 0.00000 0.45706 -0.01832 0.00000
|
|
126 12D+2 -1.00626 0.00000 1.71440 0.09128 0.00000
|
|
127 12D-2 0.00000 -0.55654 0.00000 0.00000 0.33414
|
|
128 13F 0 0.01291 0.00000 -0.01484 -0.02331 0.00000
|
|
129 13F+1 0.00000 -0.04620 0.00000 0.00000 0.01315
|
|
130 13F-1 -0.03672 0.00000 0.01950 -0.04551 0.00000
|
|
131 13F+2 0.01767 0.00000 -0.00286 0.00422 0.00000
|
|
132 13F-2 0.00000 0.05199 0.00000 0.00000 -0.03335
|
|
133 13F+3 0.00000 -0.02594 0.00000 0.00000 -0.01676
|
|
134 13F-3 -0.03982 0.00000 0.05993 -0.03902 0.00000
|
|
135 14F 0 -0.11364 0.00000 0.14721 0.27656 0.00000
|
|
136 14F+1 0.00000 0.45562 0.00000 0.00000 -0.12076
|
|
137 14F-1 0.38844 0.00000 -0.14632 0.25942 0.00000
|
|
138 14F+2 -0.19868 0.00000 0.12398 -0.10357 0.00000
|
|
139 14F-2 0.00000 -0.54223 0.00000 0.00000 0.21475
|
|
140 14F+3 0.00000 0.22290 0.00000 0.00000 0.12999
|
|
141 14F-3 0.40684 0.00000 -0.70812 0.27044 0.00000
|
|
142 15G 0 0.00209 0.00000 -0.00103 -0.01228 0.00000
|
|
143 15G+1 0.00000 0.00235 0.00000 0.00000 -0.00540
|
|
144 15G-1 -0.00325 0.00000 -0.00246 -0.00557 0.00000
|
|
145 15G+2 0.00035 0.00000 0.00789 -0.01411 0.00000
|
|
146 15G-2 0.00000 0.00984 0.00000 0.00000 -0.00323
|
|
147 15G+3 0.00000 0.00508 0.00000 0.00000 -0.01188
|
|
148 15G-3 0.00130 0.00000 -0.01384 -0.00324 0.00000
|
|
149 15G+4 0.00123 0.00000 -0.00082 -0.00115 0.00000
|
|
150 15G-4 0.00000 0.00644 0.00000 0.00000 0.00358
|
|
151 3 H 1S -0.00186 0.00321 -0.01014 0.00520 -0.00901
|
|
152 2S 0.02034 -0.03522 0.21049 -0.06374 0.11041
|
|
153 3S -0.12394 0.21467 -1.34822 0.19492 -0.33761
|
|
154 4S -0.97570 1.68997 -3.71158 -0.04342 0.07520
|
|
155 5S 0.08182 -0.14172 -0.26543 0.09912 -0.17167
|
|
156 6PX 0.04073 -0.00765 0.00939 -0.01080 0.04169
|
|
157 6PY 0.03937 0.04073 -0.00542 0.02921 -0.01080
|
|
158 6PZ 0.00183 -0.00317 -0.02146 -0.03612 0.06257
|
|
159 7PX -0.30167 0.07218 -0.08283 0.06305 -0.29784
|
|
160 7PY -0.27616 -0.30167 0.04782 -0.22503 0.06305
|
|
161 7PZ -0.00642 0.01112 0.18148 0.28908 -0.50070
|
|
162 8PX 0.47173 -0.26899 0.69029 -0.02272 0.77335
|
|
163 8PY 0.27572 0.47173 -0.39854 0.74712 -0.02272
|
|
164 8PZ -0.09647 0.16710 -0.68605 -0.68579 1.18782
|
|
165 9PX 1.05282 -0.98212 2.05567 -0.17955 -0.00410
|
|
166 9PY 0.23357 1.05282 -1.18684 -0.21142 -0.17955
|
|
167 9PZ 0.11270 -0.19520 -0.47063 -0.14951 0.25896
|
|
168 10D 0 0.04863 -0.08423 -0.00277 0.02378 -0.04119
|
|
169 10D+1 -0.00141 0.02470 -0.00560 -0.00054 0.02200
|
|
170 10D-1 0.02308 -0.00141 0.00323 0.02137 -0.00054
|
|
171 10D+2 -0.06694 -0.01722 -0.04689 0.06668 0.02415
|
|
172 10D-2 -0.01722 -0.04706 0.08121 0.02415 0.03880
|
|
173 11D 0 -0.35017 0.60651 -0.02082 -0.14384 0.24914
|
|
174 11D+1 -0.00155 -0.16413 0.01111 0.00407 -0.15181
|
|
175 11D-1 -0.16592 -0.00155 -0.00642 -0.14711 0.00407
|
|
176 11D+2 0.50789 0.10879 0.34747 -0.45696 -0.15924
|
|
177 11D-2 0.10879 0.38227 -0.60183 -0.15924 -0.27308
|
|
178 12D 0 0.50334 -0.87182 0.22214 -0.16753 0.29018
|
|
179 12D+1 0.36481 0.17190 0.39583 0.06131 0.01708
|
|
180 12D-1 0.59314 0.36481 -0.22853 0.08788 0.06131
|
|
181 12D+2 -0.66897 0.19473 -0.85720 0.27343 0.10516
|
|
182 12D-2 0.19473 -0.89383 1.48471 0.10516 0.15200
|
|
183 13F 0 -0.00646 0.01118 -0.01484 0.01165 -0.02019
|
|
184 13F+1 -0.00411 -0.03909 0.01689 0.02540 -0.03084
|
|
185 13F-1 -0.04383 -0.00411 -0.00975 -0.00151 0.02540
|
|
186 13F+2 0.04341 0.01486 0.00143 -0.02396 -0.01627
|
|
187 13F-2 0.01486 0.02625 -0.00248 -0.01627 -0.00517
|
|
188 13F+3 0.02246 0.01297 0.00000 0.01452 0.00838
|
|
189 13F-3 0.01991 -0.03449 0.05993 0.01951 -0.03379
|
|
190 14F 0 0.05682 -0.09841 0.14721 -0.13828 0.23951
|
|
191 14F+1 0.02909 0.40524 -0.12671 -0.16462 0.16437
|
|
192 14F-1 0.43883 0.02909 0.07316 -0.02571 -0.16462
|
|
193 14F+2 -0.45634 -0.14876 -0.06199 0.13517 0.13784
|
|
194 14F-2 -0.14876 -0.28457 0.10737 0.13784 -0.02399
|
|
195 14F+3 -0.19303 -0.11145 0.00000 -0.11258 -0.06500
|
|
196 14F-3 -0.20342 0.35234 -0.70812 -0.13522 0.23421
|
|
197 15G 0 -0.00105 0.00181 -0.00103 0.00614 -0.01063
|
|
198 15G+1 0.00242 -0.00185 -0.00213 0.00007 -0.00553
|
|
199 15G-1 0.00095 0.00242 0.00123 -0.00545 0.00007
|
|
200 15G+2 0.00746 0.00411 -0.00394 -0.00595 0.00471
|
|
201 15G-2 0.00411 0.00272 0.00683 0.00471 -0.01139
|
|
202 15G+3 -0.00440 -0.00254 0.00000 0.01029 0.00594
|
|
203 15G-3 -0.00065 0.00113 -0.01384 0.00162 -0.00281
|
|
204 15G+4 -0.00452 -0.00332 0.00041 -0.00297 -0.00105
|
|
205 15G-4 0.00332 0.00069 0.00071 0.00105 0.00175
|
|
206 4 H 1S -0.00186 -0.00321 -0.01014 0.00520 0.00901
|
|
207 2S 0.02034 0.03522 0.21049 -0.06374 -0.11041
|
|
208 3S -0.12394 -0.21467 -1.34822 0.19492 0.33761
|
|
209 4S -0.97570 -1.68997 -3.71158 -0.04342 -0.07520
|
|
210 5S 0.08182 0.14172 -0.26543 0.09912 0.17167
|
|
211 6PX -0.04073 -0.00765 -0.00939 0.01080 0.04169
|
|
212 6PY 0.03937 -0.04073 -0.00542 0.02921 0.01080
|
|
213 6PZ 0.00183 0.00317 -0.02146 -0.03612 -0.06257
|
|
214 7PX 0.30167 0.07218 0.08283 -0.06305 -0.29784
|
|
215 7PY -0.27616 0.30167 0.04782 -0.22503 -0.06305
|
|
216 7PZ -0.00642 -0.01112 0.18148 0.28908 0.50070
|
|
217 8PX -0.47173 -0.26899 -0.69029 0.02272 0.77335
|
|
218 8PY 0.27572 -0.47173 -0.39854 0.74712 0.02272
|
|
219 8PZ -0.09647 -0.16710 -0.68605 -0.68579 -1.18782
|
|
220 9PX -1.05282 -0.98212 -2.05567 0.17955 -0.00410
|
|
221 9PY 0.23357 -1.05282 -1.18684 -0.21142 0.17955
|
|
222 9PZ 0.11270 0.19520 -0.47063 -0.14951 -0.25896
|
|
223 10D 0 0.04863 0.08423 -0.00277 0.02378 0.04119
|
|
224 10D+1 0.00141 0.02470 0.00560 0.00054 0.02200
|
|
225 10D-1 0.02308 0.00141 0.00323 0.02137 0.00054
|
|
226 10D+2 -0.06694 0.01722 -0.04689 0.06668 -0.02415
|
|
227 10D-2 0.01722 -0.04706 -0.08121 -0.02415 0.03880
|
|
228 11D 0 -0.35017 -0.60651 -0.02082 -0.14384 -0.24914
|
|
229 11D+1 0.00155 -0.16413 -0.01111 -0.00407 -0.15181
|
|
230 11D-1 -0.16592 0.00155 -0.00642 -0.14711 -0.00407
|
|
231 11D+2 0.50789 -0.10879 0.34747 -0.45696 0.15924
|
|
232 11D-2 -0.10879 0.38227 0.60183 0.15924 -0.27308
|
|
233 12D 0 0.50334 0.87182 0.22214 -0.16753 -0.29018
|
|
234 12D+1 -0.36481 0.17190 -0.39583 -0.06131 0.01708
|
|
235 12D-1 0.59314 -0.36481 -0.22853 0.08788 -0.06131
|
|
236 12D+2 -0.66897 -0.19473 -0.85720 0.27343 -0.10516
|
|
237 12D-2 -0.19473 -0.89383 -1.48471 -0.10516 0.15200
|
|
238 13F 0 -0.00646 -0.01118 -0.01484 0.01165 0.02019
|
|
239 13F+1 0.00411 -0.03909 -0.01689 -0.02540 -0.03084
|
|
240 13F-1 -0.04383 0.00411 -0.00975 -0.00151 -0.02540
|
|
241 13F+2 0.04341 -0.01486 0.00143 -0.02396 0.01627
|
|
242 13F-2 -0.01486 0.02625 0.00248 0.01627 -0.00517
|
|
243 13F+3 -0.02246 0.01297 0.00000 -0.01452 0.00838
|
|
244 13F-3 0.01991 0.03449 0.05993 0.01951 0.03379
|
|
245 14F 0 0.05682 0.09841 0.14721 -0.13828 -0.23951
|
|
246 14F+1 -0.02909 0.40524 0.12671 0.16462 0.16437
|
|
247 14F-1 0.43883 -0.02909 0.07316 -0.02571 0.16462
|
|
248 14F+2 -0.45634 0.14876 -0.06199 0.13517 -0.13784
|
|
249 14F-2 0.14876 -0.28457 -0.10737 -0.13784 -0.02399
|
|
250 14F+3 0.19303 -0.11145 0.00000 0.11258 -0.06500
|
|
251 14F-3 -0.20342 -0.35234 -0.70812 -0.13522 -0.23421
|
|
252 15G 0 -0.00105 -0.00181 -0.00103 0.00614 0.01063
|
|
253 15G+1 -0.00242 -0.00185 0.00213 -0.00007 -0.00553
|
|
254 15G-1 0.00095 -0.00242 0.00123 -0.00545 -0.00007
|
|
255 15G+2 0.00746 -0.00411 -0.00394 -0.00595 -0.00471
|
|
256 15G-2 -0.00411 0.00272 -0.00683 -0.00471 -0.01139
|
|
257 15G+3 0.00440 -0.00254 0.00000 -0.01029 0.00594
|
|
258 15G-3 -0.00065 -0.00113 -0.01384 0.00162 0.00281
|
|
259 15G+4 -0.00452 0.00332 0.00041 -0.00297 0.00105
|
|
260 15G-4 -0.00332 0.00069 -0.00071 -0.00105 0.00175
|
|
156 157 158 159 160
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 5.81240 5.81240 5.93494 6.11735 6.32487
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.00597 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01642 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.15825 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.87022 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.04584 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 3.06363 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 1.48049 0.00000
|
|
8 8PX 0.00000 0.00212 0.00000 0.00000 0.00000
|
|
9 8PY 0.00212 0.00000 0.00000 0.00000 0.01073
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.00127 0.00000
|
|
11 9PX 0.00000 -0.07432 0.00000 0.00000 0.00000
|
|
12 9PY -0.07432 0.00000 0.00000 0.00000 -0.03504
|
|
13 9PZ 0.00000 0.00000 0.00000 0.02855 0.00000
|
|
14 10PX 0.00000 -0.50078 0.00000 0.00000 0.00000
|
|
15 10PY -0.50078 0.00000 0.00000 0.00000 -0.01456
|
|
16 10PZ 0.00000 0.00000 0.00000 0.26837 0.00000
|
|
17 11PX 0.00000 1.51669 0.00000 0.00000 0.00000
|
|
18 11PY 1.51669 0.00000 0.00000 0.00000 -1.08564
|
|
19 11PZ 0.00000 0.00000 0.00000 -1.16036 0.00000
|
|
20 12PX 0.00000 0.89409 0.00000 0.00000 0.00000
|
|
21 12PY 0.89409 0.00000 0.00000 0.00000 -0.12613
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.68332 0.00000
|
|
23 13PX 0.00000 -0.15867 0.00000 0.00000 0.00000
|
|
24 13PY -0.15867 0.00000 0.00000 0.00000 -0.08013
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.32898 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.67571 0.00000
|
|
27 14D+1 0.00000 0.27152 0.00000 0.00000 0.00000
|
|
28 14D-1 0.27152 0.00000 0.00000 0.00000 -0.11059
|
|
29 14D+2 -0.33251 0.00000 0.00000 0.00000 0.84576
|
|
30 14D-2 0.00000 -0.33251 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.19019 0.00000
|
|
32 15D+1 0.00000 -1.19773 0.00000 0.00000 0.00000
|
|
33 15D-1 -1.19773 0.00000 0.00000 0.00000 0.76237
|
|
34 15D+2 -0.21124 0.00000 0.00000 0.00000 0.24240
|
|
35 15D-2 0.00000 -0.21124 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.17010 0.00000
|
|
37 16D+1 0.00000 0.09328 0.00000 0.00000 0.00000
|
|
38 16D-1 0.09328 0.00000 0.00000 0.00000 0.06723
|
|
39 16D+2 -0.11825 0.00000 0.00000 0.00000 0.29468
|
|
40 16D-2 0.00000 -0.11825 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.05766 0.00000
|
|
42 17D+1 0.00000 -0.05981 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.05981 0.00000 0.00000 0.00000 0.07280
|
|
44 17D+2 -0.01472 0.00000 0.00000 0.00000 -0.04311
|
|
45 17D-2 0.00000 -0.01472 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.45800 0.00000
|
|
47 18F+1 0.00000 -0.49528 0.00000 0.00000 0.00000
|
|
48 18F-1 -0.49528 0.00000 0.00000 0.00000 0.14251
|
|
49 18F+2 0.10234 0.00000 0.00000 0.00000 -0.70928
|
|
50 18F-2 0.00000 0.10234 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -0.95493 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.52005 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.23194 0.00000
|
|
54 19F+1 0.00000 -0.33293 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.33293 0.00000 0.00000 0.00000 -0.38205
|
|
56 19F+2 0.26208 0.00000 0.00000 0.00000 -0.41303
|
|
57 19F-2 0.00000 0.26208 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 -1.40500 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.10540 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.06559 0.00000
|
|
61 20F+1 0.00000 0.42613 0.00000 0.00000 0.00000
|
|
62 20F-1 0.42613 0.00000 0.00000 0.00000 -0.07030
|
|
63 20F+2 0.14239 0.00000 0.00000 0.00000 -0.03162
|
|
64 20F-2 0.00000 0.14239 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.79810 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.21342 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.30739 0.00000
|
|
68 21G+1 0.00000 1.13767 0.00000 0.00000 0.00000
|
|
69 21G-1 1.13767 0.00000 0.00000 0.00000 -0.08407
|
|
70 21G+2 0.06723 0.00000 0.00000 0.00000 0.96777
|
|
71 21G-2 0.00000 0.06723 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 1.98355 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.43980 0.00000
|
|
74 21G+4 0.00963 0.00000 0.00000 0.00000 -0.27051
|
|
75 21G-4 0.00000 -0.00963 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.22809 0.00000
|
|
77 22G+1 0.00000 -0.17489 0.00000 0.00000 0.00000
|
|
78 22G-1 -0.17489 0.00000 0.00000 0.00000 0.11321
|
|
79 22G+2 -0.31460 0.00000 0.00000 0.00000 -0.25908
|
|
80 22G-2 0.00000 -0.31460 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 -1.05098 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.25576 0.00000
|
|
83 22G+4 -0.21007 0.00000 0.00000 0.00000 -0.24260
|
|
84 22G-4 0.00000 0.21007 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.59590 0.00000
|
|
86 23H+1 0.00000 -0.97997 0.00000 0.00000 0.00000
|
|
87 23H-1 -0.97997 0.00000 0.00000 0.00000 0.07387
|
|
88 23H+2 -0.34833 0.00000 0.00000 0.00000 -0.48850
|
|
89 23H-2 0.00000 -0.34833 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.68294 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.62987 0.00000
|
|
92 23H+4 0.08915 0.00000 0.00000 0.00000 0.68323
|
|
93 23H-4 0.00000 -0.08915 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.52900 0.00000 0.00000 0.00000
|
|
95 23H-5 -0.52900 0.00000 0.00000 0.00000 0.41028
|
|
96 2 H 1S 0.00166 0.00000 0.00000 0.00787 -0.01751
|
|
97 2S -0.00646 0.00000 0.00000 -0.04085 0.05498
|
|
98 3S -0.70140 0.00000 0.00000 -0.66266 0.69539
|
|
99 4S -1.29384 0.00000 0.00000 -1.39530 1.83084
|
|
100 5S 0.16039 0.00000 0.00000 -0.11909 -0.13321
|
|
101 6PX 0.00000 -0.00967 -0.07087 0.00000 0.00000
|
|
102 6PY -0.00272 0.00000 0.00000 -0.03512 -0.06614
|
|
103 6PZ -0.03016 0.00000 0.00000 -0.08527 -0.01194
|
|
104 7PX 0.00000 0.08606 0.55227 0.00000 0.00000
|
|
105 7PY -0.02202 0.00000 0.00000 0.22625 0.59241
|
|
106 7PZ 0.25568 0.00000 0.00000 0.66967 0.08586
|
|
107 8PX 0.00000 -0.31320 -1.47594 0.00000 0.00000
|
|
108 8PY 0.32294 0.00000 0.00000 0.28747 -1.12749
|
|
109 8PZ -0.94297 0.00000 0.00000 -0.55161 -0.09888
|
|
110 9PX 0.00000 0.30524 -0.23380 0.00000 0.00000
|
|
111 9PY 0.69357 0.00000 0.00000 0.38751 -0.98302
|
|
112 9PZ -0.53051 0.00000 0.00000 -0.68392 0.38628
|
|
113 10D 0 -0.01378 0.00000 0.00000 -0.08551 -0.02218
|
|
114 10D+1 0.00000 -0.01175 -0.04983 0.00000 0.00000
|
|
115 10D-1 -0.05427 0.00000 0.00000 0.05708 -0.01895
|
|
116 10D+2 0.04889 0.00000 0.00000 -0.04596 -0.02184
|
|
117 10D-2 0.00000 -0.04848 -0.07338 0.00000 0.00000
|
|
118 11D 0 0.06987 0.00000 0.00000 0.58151 0.19641
|
|
119 11D+1 0.00000 0.08392 0.34350 0.00000 0.00000
|
|
120 11D-1 0.35242 0.00000 0.00000 -0.38362 0.11890
|
|
121 11D+2 -0.32783 0.00000 0.00000 0.30615 0.18302
|
|
122 11D-2 0.00000 0.32518 0.48764 0.00000 0.00000
|
|
123 12D 0 0.44755 0.00000 0.00000 -0.34872 -0.57029
|
|
124 12D+1 0.00000 -0.34042 -0.57663 0.00000 0.00000
|
|
125 12D-1 0.55925 0.00000 0.00000 0.69191 -0.38724
|
|
126 12D+2 0.13221 0.00000 0.00000 -0.00192 -0.92280
|
|
127 12D-2 0.00000 -0.32220 -0.06437 0.00000 0.00000
|
|
128 13F 0 -0.07695 0.00000 0.00000 -0.00986 0.00398
|
|
129 13F+1 0.00000 -0.00213 -0.01225 0.00000 0.00000
|
|
130 13F-1 0.03429 0.00000 0.00000 -0.01048 0.00578
|
|
131 13F+2 -0.01181 0.00000 0.00000 -0.01706 0.01758
|
|
132 13F-2 0.00000 -0.01087 0.02978 0.00000 0.00000
|
|
133 13F+3 0.00000 0.02413 0.03433 0.00000 0.00000
|
|
134 13F-3 -0.03586 0.00000 0.00000 -0.00423 -0.02942
|
|
135 14F 0 0.78998 0.00000 0.00000 0.11765 -0.13650
|
|
136 14F+1 0.00000 0.01440 0.02874 0.00000 0.00000
|
|
137 14F-1 -0.28171 0.00000 0.00000 0.09803 0.11169
|
|
138 14F+2 0.18684 0.00000 0.00000 0.26444 -0.26480
|
|
139 14F-2 0.00000 0.21799 -0.09351 0.00000 0.00000
|
|
140 14F+3 0.00000 -0.22719 -0.27176 0.00000 0.00000
|
|
141 14F-3 0.34512 0.00000 0.00000 0.00858 0.35745
|
|
142 15G 0 0.00251 0.00000 0.00000 -0.00625 0.00315
|
|
143 15G+1 0.00000 0.00002 -0.00216 0.00000 0.00000
|
|
144 15G-1 0.00236 0.00000 0.00000 -0.01238 0.00981
|
|
145 15G+2 0.00667 0.00000 0.00000 -0.01065 0.00435
|
|
146 15G-2 0.00000 0.00915 0.00054 0.00000 0.00000
|
|
147 15G+3 0.00000 -0.00292 0.01221 0.00000 0.00000
|
|
148 15G-3 -0.00233 0.00000 0.00000 0.00198 -0.00892
|
|
149 15G+4 -0.00292 0.00000 0.00000 -0.01745 -0.00238
|
|
150 15G-4 0.00000 -0.01505 -0.01222 0.00000 0.00000
|
|
151 3 H 1S -0.00083 0.00143 0.00000 0.00787 0.00876
|
|
152 2S 0.00323 -0.00560 0.00000 -0.04085 -0.02749
|
|
153 3S 0.35070 -0.60743 0.00000 -0.66266 -0.34770
|
|
154 4S 0.64692 -1.12050 0.00000 -1.39530 -0.91542
|
|
155 5S -0.08020 0.13890 0.00000 -0.11909 0.06660
|
|
156 6PX -0.00301 -0.00446 0.03543 -0.03041 -0.01906
|
|
157 6PY -0.00793 -0.00301 0.06137 0.01756 -0.09916
|
|
158 6PZ 0.01508 -0.02612 0.00000 -0.08527 0.00597
|
|
159 7PX 0.04680 0.00500 -0.27613 0.19594 0.12008
|
|
160 7PY 0.05904 0.04680 -0.47828 -0.11313 0.80040
|
|
161 7PZ -0.12784 0.22143 0.00000 0.66967 -0.04293
|
|
162 8PX -0.27546 0.16391 0.73797 0.24895 0.26836
|
|
163 8PY -0.15416 -0.27546 1.27820 -0.14373 -0.66267
|
|
164 8PZ 0.47148 -0.81663 0.00000 -0.55161 0.04944
|
|
165 9PX -0.16815 0.59649 0.11690 0.33559 0.08217
|
|
166 9PY 0.40232 -0.16815 0.20247 -0.19375 -0.84069
|
|
167 9PZ 0.26525 -0.45943 0.00000 -0.68392 -0.19314
|
|
168 10D 0 0.00689 -0.01193 0.00000 -0.08551 0.01109
|
|
169 10D+1 0.01841 -0.04364 0.02492 0.04944 -0.02905
|
|
170 10D-1 -0.02238 0.01841 0.04316 -0.02854 -0.06927
|
|
171 10D+2 -0.02414 -0.04216 0.06355 0.02298 0.07859
|
|
172 10D-2 -0.04216 0.02454 0.03669 -0.03981 0.05798
|
|
173 11D 0 -0.03493 0.06051 0.00000 0.58151 -0.09821
|
|
174 11D+1 -0.11627 0.28530 -0.17175 -0.33223 0.20291
|
|
175 11D-1 0.15105 -0.11627 -0.29748 0.19181 0.47035
|
|
176 11D+2 0.16192 0.28276 -0.42231 -0.15308 -0.52900
|
|
177 11D-2 0.28276 -0.16458 -0.24382 0.26513 -0.41109
|
|
178 12D 0 -0.22378 0.38759 0.00000 -0.34872 0.28515
|
|
179 12D+1 -0.38957 0.33433 0.28831 0.59921 0.16236
|
|
180 12D-1 -0.11550 -0.38957 0.49937 -0.34595 -0.10602
|
|
181 12D+2 -0.20860 -0.19676 0.05574 0.00096 0.55126
|
|
182 12D-2 -0.19676 0.01861 0.03218 -0.00166 0.85104
|
|
183 13F 0 0.03847 -0.06664 0.00000 -0.00986 -0.00199
|
|
184 13F+1 -0.01577 0.02518 0.00613 -0.00907 -0.01573
|
|
185 13F-1 0.00698 -0.01577 0.01061 0.00524 -0.02146
|
|
186 13F+2 -0.01110 0.00041 -0.02579 0.00853 0.01663
|
|
187 13F-2 0.00041 -0.01157 -0.01489 -0.01477 -0.00055
|
|
188 13F+3 -0.02089 -0.01206 0.03433 0.00000 0.02270
|
|
189 13F-3 0.01793 -0.03106 0.00000 -0.00423 0.01471
|
|
190 14F 0 -0.39499 0.68414 0.00000 0.11765 0.06825
|
|
191 14F+1 0.12822 -0.20768 -0.01437 0.08489 0.11228
|
|
192 14F-1 -0.05963 0.12822 -0.02489 -0.04901 0.30618
|
|
193 14F+2 0.21020 0.01349 0.08098 -0.13222 -0.16358
|
|
194 14F-2 0.01349 0.19463 0.04675 0.22901 0.05844
|
|
195 14F+3 0.19675 0.11359 -0.27176 0.00000 -0.27101
|
|
196 14F-3 -0.17256 0.29889 0.00000 0.00858 -0.17873
|
|
197 15G 0 -0.00125 0.00217 0.00000 -0.00625 -0.00158
|
|
198 15G+1 -0.00101 0.00178 0.00108 -0.01072 -0.00648
|
|
199 15G-1 0.00061 -0.00101 0.00187 0.00619 -0.00142
|
|
200 15G+2 0.00853 0.00107 -0.00047 0.00532 -0.00278
|
|
201 15G-2 0.00107 0.00729 -0.00027 -0.00922 -0.00412
|
|
202 15G+3 0.00253 0.00146 0.01221 0.00000 0.01512
|
|
203 15G-3 0.00117 -0.00202 0.00000 0.00198 0.00446
|
|
204 15G+4 0.01056 0.00778 -0.01058 0.00872 -0.00972
|
|
205 15G-4 -0.00778 -0.00157 0.00611 0.01511 0.00424
|
|
206 4 H 1S -0.00083 -0.00143 0.00000 0.00787 0.00876
|
|
207 2S 0.00323 0.00560 0.00000 -0.04085 -0.02749
|
|
208 3S 0.35070 0.60743 0.00000 -0.66266 -0.34770
|
|
209 4S 0.64692 1.12050 0.00000 -1.39530 -0.91542
|
|
210 5S -0.08020 -0.13890 0.00000 -0.11909 0.06660
|
|
211 6PX 0.00301 -0.00446 0.03543 0.03041 0.01906
|
|
212 6PY -0.00793 0.00301 -0.06137 0.01756 -0.09916
|
|
213 6PZ 0.01508 0.02612 0.00000 -0.08527 0.00597
|
|
214 7PX -0.04680 0.00500 -0.27613 -0.19594 -0.12008
|
|
215 7PY 0.05904 -0.04680 0.47828 -0.11313 0.80040
|
|
216 7PZ -0.12784 -0.22143 0.00000 0.66967 -0.04293
|
|
217 8PX 0.27546 0.16391 0.73797 -0.24895 -0.26836
|
|
218 8PY -0.15416 0.27546 -1.27820 -0.14373 -0.66267
|
|
219 8PZ 0.47148 0.81663 0.00000 -0.55161 0.04944
|
|
220 9PX 0.16815 0.59649 0.11690 -0.33559 -0.08217
|
|
221 9PY 0.40232 0.16815 -0.20247 -0.19375 -0.84069
|
|
222 9PZ 0.26525 0.45943 0.00000 -0.68392 -0.19314
|
|
223 10D 0 0.00689 0.01193 0.00000 -0.08551 0.01109
|
|
224 10D+1 -0.01841 -0.04364 0.02492 -0.04944 0.02905
|
|
225 10D-1 -0.02238 -0.01841 -0.04316 -0.02854 -0.06927
|
|
226 10D+2 -0.02414 0.04216 -0.06355 0.02298 0.07859
|
|
227 10D-2 0.04216 0.02454 0.03669 0.03981 -0.05798
|
|
228 11D 0 -0.03493 -0.06051 0.00000 0.58151 -0.09821
|
|
229 11D+1 0.11627 0.28530 -0.17175 0.33223 -0.20291
|
|
230 11D-1 0.15105 0.11627 0.29748 0.19181 0.47035
|
|
231 11D+2 0.16192 -0.28276 0.42231 -0.15308 -0.52900
|
|
232 11D-2 -0.28276 -0.16458 -0.24382 -0.26513 0.41109
|
|
233 12D 0 -0.22378 -0.38759 0.00000 -0.34872 0.28515
|
|
234 12D+1 0.38957 0.33433 0.28831 -0.59921 -0.16236
|
|
235 12D-1 -0.11550 0.38957 -0.49937 -0.34595 -0.10602
|
|
236 12D+2 -0.20860 0.19676 -0.05574 0.00096 0.55126
|
|
237 12D-2 0.19676 0.01861 0.03218 0.00166 -0.85104
|
|
238 13F 0 0.03847 0.06664 0.00000 -0.00986 -0.00199
|
|
239 13F+1 0.01577 0.02518 0.00613 0.00907 0.01573
|
|
240 13F-1 0.00698 0.01577 -0.01061 0.00524 -0.02146
|
|
241 13F+2 -0.01110 -0.00041 0.02579 0.00853 0.01663
|
|
242 13F-2 -0.00041 -0.01157 -0.01489 0.01477 0.00055
|
|
243 13F+3 0.02089 -0.01206 0.03433 0.00000 -0.02270
|
|
244 13F-3 0.01793 0.03106 0.00000 -0.00423 0.01471
|
|
245 14F 0 -0.39499 -0.68414 0.00000 0.11765 0.06825
|
|
246 14F+1 -0.12822 -0.20768 -0.01437 -0.08489 -0.11228
|
|
247 14F-1 -0.05963 -0.12822 0.02489 -0.04901 0.30618
|
|
248 14F+2 0.21020 -0.01349 -0.08098 -0.13222 -0.16358
|
|
249 14F-2 -0.01349 0.19463 0.04675 -0.22901 -0.05844
|
|
250 14F+3 -0.19675 0.11359 -0.27176 0.00000 0.27101
|
|
251 14F-3 -0.17256 -0.29889 0.00000 0.00858 -0.17873
|
|
252 15G 0 -0.00125 -0.00217 0.00000 -0.00625 -0.00158
|
|
253 15G+1 0.00101 0.00178 0.00108 0.01072 0.00648
|
|
254 15G-1 0.00061 0.00101 -0.00187 0.00619 -0.00142
|
|
255 15G+2 0.00853 -0.00107 0.00047 0.00532 -0.00278
|
|
256 15G-2 -0.00107 0.00729 -0.00027 0.00922 0.00412
|
|
257 15G+3 -0.00253 0.00146 0.01221 0.00000 -0.01512
|
|
258 15G-3 0.00117 0.00202 0.00000 0.00198 0.00446
|
|
259 15G+4 0.01056 -0.00778 0.01058 0.00872 -0.00972
|
|
260 15G-4 0.00778 -0.00157 0.00611 -0.01511 -0.00424
|
|
161 162 163 164 165
|
|
(E)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.32487 6.46567 6.46969 6.46969 7.04385
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.01073 0.00000 0.00000 0.00193 -0.03838
|
|
9 8PY 0.00000 0.00000 0.00193 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX -0.03504 0.00000 0.00000 -0.10716 0.19255
|
|
12 9PY 0.00000 0.00000 -0.10716 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.01456 0.00000 0.00000 -0.75487 0.98832
|
|
15 10PY 0.00000 0.00000 -0.75487 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX -1.08564 0.00000 0.00000 1.90676 -0.65716
|
|
18 11PY 0.00000 0.00000 1.90676 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX -0.12613 0.00000 0.00000 2.65775 -1.91567
|
|
21 12PY 0.00000 0.00000 2.65775 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX -0.08013 0.00000 0.00000 -0.05869 -0.25353
|
|
24 13PY 0.00000 0.00000 -0.05869 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.11059 0.00000 0.00000 -0.32386 1.02328
|
|
28 14D-1 0.00000 0.00000 -0.32386 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -1.03250 0.00000 0.00000
|
|
30 14D-2 0.84576 0.00000 0.00000 -1.03250 1.00486
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.76237 0.00000 0.00000 -0.92516 1.99816
|
|
33 15D-1 0.00000 0.00000 -0.92516 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.19488 0.00000 0.00000
|
|
35 15D-2 0.24240 0.00000 0.00000 -0.19488 2.52057
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.06723 0.00000 0.00000 0.15892 -0.62608
|
|
38 16D-1 0.00000 0.00000 0.15892 0.00000 0.00000
|
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39 16D+2 0.00000 0.00000 -0.12855 0.00000 0.00000
|
|
40 16D-2 0.29468 0.00000 0.00000 -0.12855 -0.57082
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 17D+1 0.07280 0.00000 0.00000 -0.10901 -0.04075
|
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43 17D-1 0.00000 0.00000 -0.10901 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.01632 0.00000 0.00000
|
|
45 17D-2 -0.04311 0.00000 0.00000 0.01632 -0.13110
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.14251 0.00000 0.00000 -0.54113 -0.21796
|
|
48 18F-1 0.00000 0.00000 -0.54113 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.51012 0.00000 0.00000
|
|
50 18F-2 -0.70928 0.00000 0.00000 0.51012 -0.60327
|
|
51 18F+3 0.00000 -0.52201 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.38205 0.00000 0.00000 -0.43986 -1.06286
|
|
55 19F-1 0.00000 0.00000 -0.43986 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.11544 0.00000 0.00000
|
|
57 19F-2 -0.41303 0.00000 0.00000 0.11544 -2.58275
|
|
58 19F+3 0.00000 -0.91862 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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61 20F+1 -0.07030 0.00000 0.00000 0.07515 0.02575
|
|
62 20F-1 0.00000 0.00000 0.07515 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.04680 0.00000 0.00000
|
|
64 20F-2 -0.03162 0.00000 0.00000 -0.04680 0.18313
|
|
65 20F+3 0.00000 -0.03210 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.08407 0.00000 0.00000 0.63713 -0.02815
|
|
69 21G-1 0.00000 0.00000 0.63713 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.49757 0.00000 0.00000
|
|
71 21G-2 0.96777 0.00000 0.00000 -0.49757 1.00317
|
|
72 21G+3 0.00000 0.47125 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.57996 0.00000 0.00000
|
|
75 21G-4 0.27051 0.00000 0.00000 -0.57996 0.00735
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.11321 0.00000 0.00000 -0.21082 -0.01483
|
|
78 22G-1 0.00000 0.00000 -0.21082 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.09756 0.00000 0.00000
|
|
80 22G-2 -0.25908 0.00000 0.00000 -0.09756 0.64512
|
|
81 22G+3 0.00000 -0.16488 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.14443 0.00000 0.00000
|
|
84 22G-4 0.24260 0.00000 0.00000 -0.14443 0.01073
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.07387 0.00000 0.00000 -0.11652 0.40525
|
|
87 23H-1 0.00000 0.00000 -0.11652 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.79747 0.00000 0.00000
|
|
89 23H-2 -0.48850 0.00000 0.00000 0.79747 -0.30395
|
|
90 23H+3 0.00000 0.54012 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.24758 0.00000 0.00000
|
|
93 23H-4 -0.68323 0.00000 0.00000 0.24758 -0.26565
|
|
94 23H+5 -0.41028 0.00000 0.00000 0.47542 0.17173
|
|
95 23H-5 0.00000 0.00000 -0.47542 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 -0.00976 0.00000 0.00000
|
|
97 2S 0.00000 0.00000 0.18866 0.00000 0.00000
|
|
98 3S 0.00000 0.00000 -1.52991 0.00000 0.00000
|
|
99 4S 0.00000 0.00000 -1.91210 0.00000 0.00000
|
|
100 5S 0.00000 0.00000 0.12566 0.00000 0.00000
|
|
101 6PX -0.11016 -0.10949 0.00000 -0.02859 -0.09682
|
|
102 6PY 0.00000 0.00000 -0.05734 0.00000 0.00000
|
|
103 6PZ 0.00000 0.00000 -0.11729 0.00000 0.00000
|
|
104 7PX 0.86973 0.91027 0.00000 0.25193 0.82685
|
|
105 7PY 0.00000 0.00000 0.47345 0.00000 0.00000
|
|
106 7PZ 0.00000 0.00000 0.95829 0.00000 0.00000
|
|
107 8PX -0.50773 -0.93382 0.00000 -0.57229 -1.47332
|
|
108 8PY 0.00000 0.00000 0.18445 0.00000 0.00000
|
|
109 8PZ 0.00000 0.00000 -1.14571 0.00000 0.00000
|
|
110 9PX -0.79325 -0.68282 0.00000 0.03318 -0.33450
|
|
111 9PY 0.00000 0.00000 0.30463 0.00000 0.00000
|
|
112 9PZ 0.00000 0.00000 -1.17512 0.00000 0.00000
|
|
113 10D 0 0.00000 0.00000 -0.10810 0.00000 0.00000
|
|
114 10D+1 -0.08604 -0.02954 0.00000 0.03964 -0.01064
|
|
115 10D-1 0.00000 0.00000 0.04599 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00000 -0.06912 0.00000 0.00000
|
|
117 10D-2 0.11206 0.10036 0.00000 0.00335 -0.01096
|
|
118 11D 0 0.00000 0.00000 0.75641 0.00000 0.00000
|
|
119 11D+1 0.58750 0.22363 0.00000 -0.26896 0.09164
|
|
120 11D-1 0.00000 0.00000 -0.32509 0.00000 0.00000
|
|
121 11D+2 0.00000 0.00000 0.47556 0.00000 0.00000
|
|
122 11D-2 -0.76634 -0.73231 0.00000 -0.07827 0.18501
|
|
123 12D 0 0.00000 0.00000 -0.93042 0.00000 0.00000
|
|
124 12D+1 -0.01228 -0.66136 0.00000 -0.66219 -0.41381
|
|
125 12D-1 0.00000 0.00000 0.81766 0.00000 0.00000
|
|
126 12D+2 0.00000 0.00000 -0.31035 0.00000 0.00000
|
|
127 12D-2 1.04261 1.04919 0.00000 0.14933 0.80230
|
|
128 13F 0 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
129 13F+1 -0.03054 0.01935 0.00000 0.03831 -0.01146
|
|
130 13F-1 0.00000 0.00000 -0.01322 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00000 -0.00221 0.00000 0.00000
|
|
132 13F-2 0.01632 -0.01597 0.00000 -0.03943 -0.00829
|
|
133 13F+3 -0.02622 0.00075 0.00000 0.02709 -0.03943
|
|
134 13F-3 0.00000 0.00000 0.00533 0.00000 0.00000
|
|
135 14F 0 0.00000 0.00000 0.05671 0.00000 0.00000
|
|
136 14F+1 0.37100 -0.18305 0.00000 -0.42635 0.11939
|
|
137 14F-1 0.00000 0.00000 0.32521 0.00000 0.00000
|
|
138 14F+2 0.00000 0.00000 0.09713 0.00000 0.00000
|
|
139 14F-2 -0.12984 0.26048 0.00000 0.48109 0.23353
|
|
140 14F+3 0.31293 0.22108 0.00000 -0.13519 0.46063
|
|
141 14F-3 0.00000 0.00000 -0.02387 0.00000 0.00000
|
|
142 15G 0 0.00000 0.00000 -0.00848 0.00000 0.00000
|
|
143 15G+1 -0.00516 0.00759 0.00000 0.00130 -0.00102
|
|
144 15G-1 0.00000 0.00000 -0.01487 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 -0.01156 0.00000 0.00000
|
|
146 15G-2 -0.00516 -0.00477 0.00000 -0.00543 0.01231
|
|
147 15G+3 -0.01746 -0.00520 0.00000 0.00507 -0.00650
|
|
148 15G-3 0.00000 0.00000 -0.00714 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00403 0.00000 0.00000
|
|
150 15G-4 0.01217 0.00859 0.00000 -0.01364 0.02175
|
|
151 3 H 1S -0.01517 0.00000 0.00488 -0.00845 0.09471
|
|
152 2S 0.04762 0.00000 -0.09433 0.16338 -0.01862
|
|
153 3S 0.60223 0.00000 0.76495 -1.32494 3.32919
|
|
154 4S 1.58556 0.00000 0.95605 -1.65593 0.42014
|
|
155 5S -0.11536 0.00000 -0.06283 0.10882 0.38001
|
|
156 6PX -0.07714 0.05475 0.01245 -0.05016 0.04580
|
|
157 6PY -0.01906 0.09482 -0.03578 0.01245 -0.08234
|
|
158 6PZ -0.01034 0.00000 0.05864 -0.10157 -0.09886
|
|
159 7PX 0.66174 -0.45514 -0.09592 0.41807 -0.39298
|
|
160 7PY 0.12008 -0.78832 0.30731 -0.09592 0.70427
|
|
161 7PZ 0.07435 0.00000 -0.47914 0.82990 0.84589
|
|
162 8PX -0.97255 0.46691 -0.32768 -0.00473 -1.30699
|
|
163 8PY 0.26836 0.80871 -0.38311 -0.32768 -0.09603
|
|
164 8PZ -0.08563 0.00000 0.57286 -0.99222 -0.33436
|
|
165 9PX -0.93557 0.34141 -0.11754 0.23677 -0.36918
|
|
166 9PY 0.08217 0.59134 0.10104 -0.11754 0.02002
|
|
167 9PZ 0.33453 0.00000 0.58756 -1.01769 -0.04373
|
|
168 10D 0 -0.01921 0.00000 0.05405 -0.09362 0.03043
|
|
169 10D+1 -0.03572 0.01477 -0.00275 0.04441 0.06009
|
|
170 10D-1 -0.02905 0.02558 0.04123 -0.00275 -0.04083
|
|
171 10D+2 0.05798 -0.08691 -0.01476 0.03138 -0.04407
|
|
172 10D-2 0.01164 -0.05018 0.03138 -0.05100 0.06538
|
|
173 11D 0 0.17010 0.00000 -0.37820 0.65507 -0.19847
|
|
174 11D+1 0.23605 -0.11181 0.02430 -0.31106 -0.44699
|
|
175 11D-1 0.20291 -0.19367 -0.28299 0.02430 0.31098
|
|
176 11D+2 -0.41109 0.63420 0.06019 -0.23982 0.36211
|
|
177 11D-2 -0.05432 0.36615 -0.23982 0.33711 -0.44219
|
|
178 12D 0 -0.49389 0.00000 0.46521 -0.80577 -0.39380
|
|
179 12D+1 -0.29350 0.33068 -0.64079 0.44770 0.35027
|
|
180 12D-1 0.16236 0.57276 -0.29222 -0.64079 -0.44114
|
|
181 12D+2 0.85104 -0.90863 0.03441 0.19905 0.35178
|
|
182 12D-2 -0.43145 -0.52460 0.19905 -0.19543 0.19299
|
|
183 13F 0 0.00345 0.00000 0.00046 -0.00079 0.00307
|
|
184 13F+1 -0.00330 -0.00967 0.02231 -0.00033 -0.02364
|
|
185 13F-1 -0.01573 -0.01676 0.02543 0.02231 0.00703
|
|
186 13F+2 -0.00055 0.01383 -0.03013 -0.01612 0.00204
|
|
187 13F-2 0.01726 0.00799 -0.01612 -0.01151 -0.01183
|
|
188 13F+3 0.01311 0.00075 -0.02346 -0.01355 0.01971
|
|
189 13F-3 -0.02547 0.00000 -0.00267 0.00462 -0.00625
|
|
190 14F 0 -0.11821 0.00000 -0.02835 0.04911 -0.06484
|
|
191 14F+1 0.17652 0.09152 -0.32543 0.13732 0.26425
|
|
192 14F-1 0.11228 0.15852 -0.23846 -0.32543 -0.08364
|
|
193 14F+2 0.05844 -0.22558 0.38510 0.16626 0.05945
|
|
194 14F-2 -0.23106 -0.13024 0.16626 0.19312 0.13056
|
|
195 14F+3 -0.15647 0.22108 0.11708 0.06760 -0.23031
|
|
196 14F-3 0.30956 0.00000 0.01194 -0.02067 0.10072
|
|
197 15G 0 0.00273 0.00000 0.00424 -0.00734 -0.00630
|
|
198 15G+1 0.00606 -0.00380 0.00700 -0.01083 0.00280
|
|
199 15G-1 -0.00648 -0.00658 -0.00274 0.00700 -0.00220
|
|
200 15G+2 -0.00412 0.00413 -0.00696 0.00266 0.00994
|
|
201 15G-2 0.00197 0.00238 0.00266 -0.01003 -0.00491
|
|
202 15G+3 0.00873 -0.00520 -0.00439 -0.00254 0.00325
|
|
203 15G-3 -0.00772 0.00000 0.00357 -0.00618 0.01281
|
|
204 15G+4 -0.00424 0.00744 0.01124 0.00416 -0.01081
|
|
205 15G-4 0.00482 -0.00429 -0.00416 -0.00643 0.00303
|
|
206 4 H 1S 0.01517 0.00000 0.00488 0.00845 -0.09471
|
|
207 2S -0.04762 0.00000 -0.09433 -0.16338 0.01862
|
|
208 3S -0.60223 0.00000 0.76495 1.32494 -3.32919
|
|
209 4S -1.58556 0.00000 0.95605 1.65593 -0.42014
|
|
210 5S 0.11536 0.00000 -0.06283 -0.10882 -0.38001
|
|
211 6PX -0.07714 0.05475 -0.01245 -0.05016 0.04580
|
|
212 6PY 0.01906 -0.09482 -0.03578 -0.01245 0.08234
|
|
213 6PZ 0.01034 0.00000 0.05864 0.10157 0.09886
|
|
214 7PX 0.66174 -0.45514 0.09592 0.41807 -0.39298
|
|
215 7PY -0.12008 0.78832 0.30731 0.09592 -0.70427
|
|
216 7PZ -0.07435 0.00000 -0.47914 -0.82990 -0.84589
|
|
217 8PX -0.97255 0.46691 0.32768 -0.00473 -1.30699
|
|
218 8PY -0.26836 -0.80871 -0.38311 0.32768 0.09603
|
|
219 8PZ 0.08563 0.00000 0.57286 0.99222 0.33436
|
|
220 9PX -0.93557 0.34141 0.11754 0.23677 -0.36918
|
|
221 9PY -0.08217 -0.59134 0.10104 0.11754 -0.02002
|
|
222 9PZ -0.33453 0.00000 0.58756 1.01769 0.04373
|
|
223 10D 0 0.01921 0.00000 0.05405 0.09362 -0.03043
|
|
224 10D+1 -0.03572 0.01477 0.00275 0.04441 0.06009
|
|
225 10D-1 0.02905 -0.02558 0.04123 0.00275 0.04083
|
|
226 10D+2 -0.05798 0.08691 -0.01476 -0.03138 0.04407
|
|
227 10D-2 0.01164 -0.05018 -0.03138 -0.05100 0.06538
|
|
228 11D 0 -0.17010 0.00000 -0.37820 -0.65507 0.19847
|
|
229 11D+1 0.23605 -0.11181 -0.02430 -0.31106 -0.44699
|
|
230 11D-1 -0.20291 0.19367 -0.28299 -0.02430 -0.31098
|
|
231 11D+2 0.41109 -0.63420 0.06019 0.23982 -0.36211
|
|
232 11D-2 -0.05432 0.36615 0.23982 0.33711 -0.44219
|
|
233 12D 0 0.49389 0.00000 0.46521 0.80577 0.39380
|
|
234 12D+1 -0.29350 0.33068 0.64079 0.44770 0.35027
|
|
235 12D-1 -0.16236 -0.57276 -0.29222 0.64079 0.44114
|
|
236 12D+2 -0.85104 0.90863 0.03441 -0.19905 -0.35178
|
|
237 12D-2 -0.43145 -0.52460 -0.19905 -0.19543 0.19299
|
|
238 13F 0 -0.00345 0.00000 0.00046 0.00079 -0.00307
|
|
239 13F+1 -0.00330 -0.00967 -0.02231 -0.00033 -0.02364
|
|
240 13F-1 0.01573 0.01676 0.02543 -0.02231 -0.00703
|
|
241 13F+2 0.00055 -0.01383 -0.03013 0.01612 -0.00204
|
|
242 13F-2 0.01726 0.00799 0.01612 -0.01151 -0.01183
|
|
243 13F+3 0.01311 0.00075 0.02346 -0.01355 0.01971
|
|
244 13F-3 0.02547 0.00000 -0.00267 -0.00462 0.00625
|
|
245 14F 0 0.11821 0.00000 -0.02835 -0.04911 0.06484
|
|
246 14F+1 0.17652 0.09152 0.32543 0.13732 0.26425
|
|
247 14F-1 -0.11228 -0.15852 -0.23846 0.32543 0.08364
|
|
248 14F+2 -0.05844 0.22558 0.38510 -0.16626 -0.05945
|
|
249 14F-2 -0.23106 -0.13024 -0.16626 0.19312 0.13056
|
|
250 14F+3 -0.15647 0.22108 -0.11708 0.06760 -0.23031
|
|
251 14F-3 -0.30956 0.00000 0.01194 0.02067 -0.10072
|
|
252 15G 0 -0.00273 0.00000 0.00424 0.00734 0.00630
|
|
253 15G+1 0.00606 -0.00380 -0.00700 -0.01083 0.00280
|
|
254 15G-1 0.00648 0.00658 -0.00274 -0.00700 0.00220
|
|
255 15G+2 0.00412 -0.00413 -0.00696 -0.00266 -0.00994
|
|
256 15G-2 0.00197 0.00238 -0.00266 -0.01003 -0.00491
|
|
257 15G+3 0.00873 -0.00520 0.00439 -0.00254 0.00325
|
|
258 15G-3 0.00772 0.00000 0.00357 0.00618 -0.01281
|
|
259 15G+4 0.00424 -0.00744 0.01124 -0.00416 0.01081
|
|
260 15G-4 0.00482 -0.00429 0.00416 -0.00643 0.00303
|
|
166 167 168 169 170
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 7.04385 7.21263 7.28216 7.28216 7.38459
|
|
1 1 P 1S 0.00000 -0.04624 0.00000 0.00000 -0.02365
|
|
2 2S 0.00000 0.02962 0.00000 0.00000 0.02501
|
|
3 3S 0.00000 -0.64164 0.00000 0.00000 -0.27861
|
|
4 4S 0.00000 -0.93662 0.00000 0.00000 0.02864
|
|
5 5S 0.00000 -2.74102 0.00000 0.00000 -2.22362
|
|
6 6S 0.00000 5.79448 0.00000 0.00000 0.80767
|
|
7 7S 0.00000 -0.03091 0.00000 0.00000 0.38228
|
|
8 8PX 0.00000 0.00000 0.00000 -0.00782 0.00000
|
|
9 8PY -0.03838 0.00000 -0.00782 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.01494 0.00000 0.00000 -0.09811
|
|
11 9PX 0.00000 0.00000 0.00000 0.10071 0.00000
|
|
12 9PY 0.19255 0.00000 0.10071 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.00374 0.00000 0.00000 0.25886
|
|
14 10PX 0.00000 0.00000 0.00000 0.81263 0.00000
|
|
15 10PY 0.98832 0.00000 0.81263 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.19829 0.00000 0.00000 1.63348
|
|
17 11PX 0.00000 0.00000 0.00000 -2.27693 0.00000
|
|
18 11PY -0.65716 0.00000 -2.27693 0.00000 0.00000
|
|
19 11PZ 0.00000 1.43460 0.00000 0.00000 -1.68775
|
|
20 12PX 0.00000 0.00000 0.00000 -2.16608 0.00000
|
|
21 12PY -1.91567 0.00000 -2.16608 0.00000 0.00000
|
|
22 12PZ 0.00000 -1.13373 0.00000 0.00000 -1.58896
|
|
23 13PX 0.00000 0.00000 0.00000 0.04903 0.00000
|
|
24 13PY -0.25353 0.00000 0.04903 0.00000 0.00000
|
|
25 13PZ 0.00000 0.10208 0.00000 0.00000 0.07103
|
|
26 14D 0 0.00000 -0.48752 0.00000 0.00000 0.37631
|
|
27 14D+1 0.00000 0.00000 0.00000 0.21675 0.00000
|
|
28 14D-1 1.02328 0.00000 0.21675 0.00000 0.00000
|
|
29 14D+2 1.00486 0.00000 0.90087 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.90087 0.00000
|
|
31 15D 0 0.00000 -3.44854 0.00000 0.00000 2.70176
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.25402 0.00000
|
|
33 15D-1 1.99816 0.00000 -0.25402 0.00000 0.00000
|
|
34 15D+2 2.52057 0.00000 4.87693 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 4.87693 0.00000
|
|
36 16D 0 0.00000 0.41667 0.00000 0.00000 -0.24687
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.17198 0.00000
|
|
38 16D-1 -0.62608 0.00000 -0.17198 0.00000 0.00000
|
|
39 16D+2 -0.57082 0.00000 -0.58216 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.58216 0.00000
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|
41 17D 0 0.00000 0.31598 0.00000 0.00000 -0.28212
|
|
42 17D+1 0.00000 0.00000 0.00000 0.44936 0.00000
|
|
43 17D-1 -0.04075 0.00000 0.44936 0.00000 0.00000
|
|
44 17D+2 -0.13110 0.00000 -0.26086 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.26086 0.00000
|
|
46 18F 0 0.00000 0.24023 0.00000 0.00000 0.10562
|
|
47 18F+1 0.00000 0.00000 0.00000 0.14978 0.00000
|
|
48 18F-1 -0.21796 0.00000 0.14978 0.00000 0.00000
|
|
49 18F+2 -0.60327 0.00000 -0.23662 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.23662 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.34014 0.00000 0.00000 -0.07074
|
|
53 19F 0 0.00000 1.82911 0.00000 0.00000 -0.25402
|
|
54 19F+1 0.00000 0.00000 0.00000 2.34820 0.00000
|
|
55 19F-1 -1.06286 0.00000 2.34820 0.00000 0.00000
|
|
56 19F+2 -2.58275 0.00000 -2.10030 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 -2.10030 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -2.52512 0.00000 0.00000 0.64534
|
|
60 20F 0 0.00000 -0.20618 0.00000 0.00000 -0.11664
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.17473 0.00000
|
|
62 20F-1 0.02575 0.00000 -0.17473 0.00000 0.00000
|
|
63 20F+2 0.18313 0.00000 -0.07886 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.07886 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.28646 0.00000 0.00000 0.09663
|
|
67 21G 0 0.00000 0.14065 0.00000 0.00000 -0.61693
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.81413 0.00000
|
|
69 21G-1 -0.02815 0.00000 -0.81413 0.00000 0.00000
|
|
70 21G+2 1.00317 0.00000 -0.19576 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.19576 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.87959 0.00000 0.00000 0.22342
|
|
74 21G+4 -0.00735 0.00000 -0.03933 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.03933 0.00000
|
|
76 22G 0 0.00000 0.19786 0.00000 0.00000 -0.60586
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.54493 0.00000
|
|
78 22G-1 -0.01483 0.00000 -0.54493 0.00000 0.00000
|
|
79 22G+2 0.64512 0.00000 -0.24094 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.24094 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.52194 0.00000 0.00000 0.32846
|
|
83 22G+4 -0.01073 0.00000 0.03878 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.03878 0.00000
|
|
85 23H 0 0.00000 -0.58506 0.00000 0.00000 0.60493
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.01638 0.00000
|
|
87 23H-1 0.40525 0.00000 -0.01638 0.00000 0.00000
|
|
88 23H+2 -0.30395 0.00000 0.64271 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.64271 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.06665 0.00000 0.00000 -0.85825
|
|
92 23H+4 0.26565 0.00000 -0.23813 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.23813 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.49076 0.00000
|
|
95 23H-5 -0.17173 0.00000 -0.49076 0.00000 0.00000
|
|
96 2 H 1S 0.10936 -0.06472 0.00230 0.00000 -0.07580
|
|
97 2S -0.02150 -0.10192 -0.50380 0.00000 -0.26898
|
|
98 3S 3.84422 -1.92220 2.72579 0.00000 -0.55740
|
|
99 4S 0.48514 -0.25114 2.11568 0.00000 0.46102
|
|
100 5S 0.43880 -0.03991 -0.13831 0.00000 -0.12806
|
|
101 6PX 0.00000 0.00000 0.00000 -0.11199 0.00000
|
|
102 6PY 0.09334 -0.12016 0.03509 0.00000 -0.05295
|
|
103 6PZ -0.11416 -0.04702 0.13623 0.00000 0.11382
|
|
104 7PX 0.00000 0.00000 0.00000 0.97534 0.00000
|
|
105 7PY -0.79959 1.05158 -0.27626 0.00000 0.47138
|
|
106 7PZ 0.97675 0.39261 -1.19938 0.00000 -0.99810
|
|
107 8PX 0.00000 0.00000 0.00000 -2.04196 0.00000
|
|
108 8PY -1.25154 -0.78103 -0.15766 0.00000 0.32547
|
|
109 8PZ -0.38609 -1.71456 3.27418 0.00000 1.52969
|
|
110 9PX 0.00000 0.00000 0.00000 -0.43949 0.00000
|
|
111 9PY -0.38074 -0.03682 -0.61332 0.00000 0.00580
|
|
112 9PZ -0.05050 -0.47720 1.20388 0.00000 0.50184
|
|
113 10D 0 0.03513 0.02336 -0.04973 0.00000 -0.04474
|
|
114 10D+1 0.00000 0.00000 0.00000 0.02833 0.00000
|
|
115 10D-1 0.08366 -0.06013 0.06004 0.00000 -0.02875
|
|
116 10D+2 0.09082 -0.02058 -0.01074 0.00000 -0.06189
|
|
117 10D-2 0.00000 0.00000 0.00000 -0.02484 0.00000
|
|
118 11D 0 -0.22917 -0.28758 0.47527 0.00000 0.39548
|
|
119 11D+1 0.00000 0.00000 0.00000 -0.26845 0.00000
|
|
120 11D-1 -0.62653 0.48038 -0.50706 0.00000 0.12664
|
|
121 11D+2 -0.65126 0.06612 0.13458 0.00000 0.45985
|
|
122 11D-2 0.00000 0.00000 0.00000 0.37975 0.00000
|
|
123 12D 0 -0.45473 -0.93229 1.17440 0.00000 0.67345
|
|
124 12D+1 0.00000 0.00000 0.00000 -0.55823 0.00000
|
|
125 12D-1 0.60497 0.18672 -1.17873 0.00000 -0.80433
|
|
126 12D+2 -0.01011 -0.66144 0.35792 0.00000 0.01847
|
|
127 12D-2 0.00000 0.00000 0.00000 1.05958 0.00000
|
|
128 13F 0 0.00354 0.00843 -0.01147 0.00000 -0.00991
|
|
129 13F+1 0.00000 0.00000 0.00000 0.01236 0.00000
|
|
130 13F-1 -0.02770 -0.04429 0.06592 0.00000 0.04345
|
|
131 13F+2 -0.01301 0.00083 0.00834 0.00000 0.00674
|
|
132 13F-2 0.00000 0.00000 0.00000 -0.03343 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 -0.03169 0.00000
|
|
134 13F-3 -0.00722 -0.01034 0.03010 0.00000 0.01301
|
|
135 14F 0 -0.07487 -0.21139 0.11081 0.00000 0.11781
|
|
136 14F+1 0.00000 0.00000 0.00000 -0.11512 0.00000
|
|
137 14F-1 0.31254 0.63429 -0.92568 0.00000 -0.56882
|
|
138 14F+2 0.09624 -0.02502 -0.19715 0.00000 -0.11907
|
|
139 14F-2 0.00000 0.00000 0.00000 0.51249 0.00000
|
|
140 14F+3 0.00000 0.00000 0.00000 0.56697 0.00000
|
|
141 14F-3 0.11631 0.25299 -0.30853 0.00000 -0.15996
|
|
142 15G 0 -0.00728 -0.01263 0.00711 0.00000 0.00553
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00324 0.00000
|
|
144 15G-1 0.00407 -0.01091 0.01157 0.00000 0.00218
|
|
145 15G+2 -0.01064 -0.00220 0.00944 0.00000 0.01343
|
|
146 15G-2 0.00000 0.00000 0.00000 -0.00719 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 -0.00661 0.00000
|
|
148 15G-3 0.01479 -0.00593 0.00634 0.00000 -0.00498
|
|
149 15G+4 0.00321 0.00337 0.00891 0.00000 -0.00332
|
|
150 15G-4 0.00000 0.00000 0.00000 0.01597 0.00000
|
|
151 3 H 1S -0.05468 -0.06472 -0.00115 0.00199 -0.07580
|
|
152 2S 0.01075 -0.10192 0.25190 -0.43630 -0.26898
|
|
153 3S -1.92211 -1.92220 -1.36289 2.36060 -0.55740
|
|
154 4S -0.24257 -0.25114 -1.05784 1.83223 0.46102
|
|
155 5S -0.21940 -0.03991 0.06915 -0.11978 -0.12806
|
|
156 6PX -0.08234 -0.10406 -0.06369 -0.00168 -0.04586
|
|
157 6PY -0.04928 0.06008 -0.07522 -0.06369 0.02648
|
|
158 6PZ 0.05708 -0.04702 -0.06812 0.11798 0.11382
|
|
159 7PX 0.70427 0.91069 0.54196 0.03664 0.40823
|
|
160 7PY 0.42024 -0.52579 0.66244 0.54196 -0.23569
|
|
161 7PZ -0.48837 0.39261 0.59969 -1.03869 -0.99810
|
|
162 8PX -0.09603 -0.67639 -0.81593 -0.62873 0.28187
|
|
163 8PY -1.41788 0.39051 -1.57089 -0.81593 -0.16274
|
|
164 8PZ 0.19305 -1.71456 -1.63709 2.83552 1.52969
|
|
165 9PX 0.02002 -0.03189 0.07527 -0.56986 0.00502
|
|
166 9PY -0.34606 0.01841 -0.48295 0.07527 -0.00290
|
|
167 9PZ 0.02525 -0.47720 -0.60194 1.04259 0.50184
|
|
168 10D 0 -0.01757 0.02336 0.02487 -0.04307 -0.04474
|
|
169 10D+1 -0.04083 -0.05208 -0.01373 0.05212 -0.02490
|
|
170 10D-1 0.01294 0.03007 0.03626 -0.01373 0.01437
|
|
171 10D+2 0.01449 0.01029 -0.02132 -0.00611 0.03094
|
|
172 10D-2 -0.04407 -0.01783 -0.00611 -0.01426 -0.05360
|
|
173 11D 0 0.11459 -0.28758 -0.23763 0.41159 0.39548
|
|
174 11D+1 0.31098 0.41602 0.10332 -0.44741 0.10967
|
|
175 11D-1 -0.08790 -0.24019 -0.32810 0.10332 -0.06332
|
|
176 11D+2 -0.02406 -0.03306 0.31845 0.10616 -0.22993
|
|
177 11D-2 0.36211 0.05726 0.10616 0.19587 0.39824
|
|
178 12D 0 0.22736 -0.93229 -0.58720 1.01706 0.67345
|
|
179 12D+1 -0.44114 0.16171 0.26869 -1.02361 -0.69657
|
|
180 12D-1 -0.15912 -0.09336 -0.71335 0.26869 0.40216
|
|
181 12D+2 0.59920 0.33072 0.88416 0.30382 -0.00924
|
|
182 12D-2 0.35178 -0.57282 0.30382 0.53334 0.01600
|
|
183 13F 0 -0.00177 0.00843 0.00573 -0.00993 -0.00991
|
|
184 13F+1 0.00703 -0.03836 -0.02319 0.05253 0.03763
|
|
185 13F-1 -0.01552 0.02215 0.02575 -0.02319 -0.02173
|
|
186 13F+2 -0.00947 -0.00042 -0.02299 -0.01809 -0.00337
|
|
187 13F-2 0.00204 0.00072 -0.01809 -0.00211 0.00583
|
|
188 13F+3 0.03415 0.00000 0.02745 0.01585 0.00000
|
|
189 13F-3 0.00361 -0.01034 -0.01505 0.02607 0.01301
|
|
190 14F 0 0.03743 -0.21139 -0.05541 0.09597 0.11781
|
|
191 14F+1 -0.08364 0.54931 0.35098 -0.72304 -0.49261
|
|
192 14F-1 0.16768 -0.31714 -0.31776 0.35098 0.28441
|
|
193 14F+2 0.19921 0.01251 0.33508 0.30728 0.05954
|
|
194 14F-2 0.05945 -0.02167 0.30728 -0.01974 -0.10312
|
|
195 14F+3 -0.39892 0.00000 -0.49101 -0.28348 0.00000
|
|
196 14F-3 -0.05815 0.25299 0.15427 -0.26720 -0.15996
|
|
197 15G 0 0.00364 -0.01263 -0.00356 0.00616 0.00553
|
|
198 15G+1 -0.00220 -0.00945 -0.00360 0.00949 0.00189
|
|
199 15G-1 0.00025 0.00546 0.00533 -0.00360 -0.00109
|
|
200 15G+2 0.00657 0.00110 -0.00303 -0.00720 -0.00672
|
|
201 15G-2 0.00994 -0.00191 -0.00720 0.00528 0.01163
|
|
202 15G+3 0.00563 0.00000 0.00572 0.00330 0.00000
|
|
203 15G-3 -0.00739 -0.00593 -0.00317 0.00549 -0.00498
|
|
204 15G+4 -0.01551 -0.00169 -0.00975 -0.01077 0.00166
|
|
205 15G-4 0.01081 -0.00292 0.01077 -0.00269 0.00287
|
|
206 4 H 1S -0.05468 -0.06472 -0.00115 -0.00199 -0.07580
|
|
207 2S 0.01075 -0.10192 0.25190 0.43630 -0.26898
|
|
208 3S -1.92211 -1.92220 -1.36289 -2.36060 -0.55740
|
|
209 4S -0.24257 -0.25114 -1.05784 -1.83223 0.46102
|
|
210 5S -0.21940 -0.03991 0.06915 0.11978 -0.12806
|
|
211 6PX 0.08234 0.10406 0.06369 -0.00168 0.04586
|
|
212 6PY -0.04928 0.06008 -0.07522 0.06369 0.02648
|
|
213 6PZ 0.05708 -0.04702 -0.06812 -0.11798 0.11382
|
|
214 7PX -0.70427 -0.91069 -0.54196 0.03664 -0.40823
|
|
215 7PY 0.42024 -0.52579 0.66244 -0.54196 -0.23569
|
|
216 7PZ -0.48837 0.39261 0.59969 1.03869 -0.99810
|
|
217 8PX 0.09603 0.67639 0.81593 -0.62873 -0.28187
|
|
218 8PY -1.41788 0.39051 -1.57089 0.81593 -0.16274
|
|
219 8PZ 0.19305 -1.71456 -1.63709 -2.83552 1.52969
|
|
220 9PX -0.02002 0.03189 -0.07527 -0.56986 -0.00502
|
|
221 9PY -0.34606 0.01841 -0.48295 -0.07527 -0.00290
|
|
222 9PZ 0.02525 -0.47720 -0.60194 -1.04259 0.50184
|
|
223 10D 0 -0.01757 0.02336 0.02487 0.04307 -0.04474
|
|
224 10D+1 0.04083 0.05208 0.01373 0.05212 0.02490
|
|
225 10D-1 0.01294 0.03007 0.03626 0.01373 0.01437
|
|
226 10D+2 0.01449 0.01029 -0.02132 0.00611 0.03094
|
|
227 10D-2 0.04407 0.01783 0.00611 -0.01426 0.05360
|
|
228 11D 0 0.11459 -0.28758 -0.23763 -0.41159 0.39548
|
|
229 11D+1 -0.31098 -0.41602 -0.10332 -0.44741 -0.10967
|
|
230 11D-1 -0.08790 -0.24019 -0.32810 -0.10332 -0.06332
|
|
231 11D+2 -0.02406 -0.03306 0.31845 -0.10616 -0.22993
|
|
232 11D-2 -0.36211 -0.05726 -0.10616 0.19587 -0.39824
|
|
233 12D 0 0.22736 -0.93229 -0.58720 -1.01706 0.67345
|
|
234 12D+1 0.44114 -0.16171 -0.26869 -1.02361 0.69657
|
|
235 12D-1 -0.15912 -0.09336 -0.71335 -0.26869 0.40216
|
|
236 12D+2 0.59920 0.33072 0.88416 -0.30382 -0.00924
|
|
237 12D-2 -0.35178 0.57282 -0.30382 0.53334 -0.01600
|
|
238 13F 0 -0.00177 0.00843 0.00573 0.00993 -0.00991
|
|
239 13F+1 -0.00703 0.03836 0.02319 0.05253 -0.03763
|
|
240 13F-1 -0.01552 0.02215 0.02575 0.02319 -0.02173
|
|
241 13F+2 -0.00947 -0.00042 -0.02299 0.01809 -0.00337
|
|
242 13F-2 -0.00204 -0.00072 0.01809 -0.00211 -0.00583
|
|
243 13F+3 -0.03415 0.00000 -0.02745 0.01585 0.00000
|
|
244 13F-3 0.00361 -0.01034 -0.01505 -0.02607 0.01301
|
|
245 14F 0 0.03743 -0.21139 -0.05541 -0.09597 0.11781
|
|
246 14F+1 0.08364 -0.54931 -0.35098 -0.72304 0.49261
|
|
247 14F-1 0.16768 -0.31714 -0.31776 -0.35098 0.28441
|
|
248 14F+2 0.19921 0.01251 0.33508 -0.30728 0.05954
|
|
249 14F-2 -0.05945 0.02167 -0.30728 -0.01974 0.10312
|
|
250 14F+3 0.39892 0.00000 0.49101 -0.28348 0.00000
|
|
251 14F-3 -0.05815 0.25299 0.15427 0.26720 -0.15996
|
|
252 15G 0 0.00364 -0.01263 -0.00356 -0.00616 0.00553
|
|
253 15G+1 0.00220 0.00945 0.00360 0.00949 -0.00189
|
|
254 15G-1 0.00025 0.00546 0.00533 0.00360 -0.00109
|
|
255 15G+2 0.00657 0.00110 -0.00303 0.00720 -0.00672
|
|
256 15G-2 -0.00994 0.00191 0.00720 0.00528 -0.01163
|
|
257 15G+3 -0.00563 0.00000 -0.00572 0.00330 0.00000
|
|
258 15G-3 -0.00739 -0.00593 -0.00317 -0.00549 -0.00498
|
|
259 15G+4 -0.01551 -0.00169 -0.00975 0.01077 0.00166
|
|
260 15G-4 -0.01081 0.00292 -0.01077 -0.00269 -0.00287
|
|
171 172 173 174 175
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 7.41411 7.41411 7.42956 7.71002 7.71002
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.11252 0.00000 0.00000 -0.03958
|
|
9 8PY 0.11252 0.00000 0.00000 -0.03958 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.57070 0.00000 0.00000 0.38497
|
|
12 9PY -0.57070 0.00000 0.00000 0.38497 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -4.10514 0.00000 0.00000 3.23803
|
|
15 10PY -4.10514 0.00000 0.00000 3.23803 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 8.17721 0.00000 0.00000 -8.79608
|
|
18 11PY 8.17721 0.00000 0.00000 -8.79608 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 10.25246 0.00000 0.00000 -7.93316
|
|
21 12PY 10.25246 0.00000 0.00000 -7.93316 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.07964 0.00000 0.00000 0.03498
|
|
24 13PY 0.07964 0.00000 0.00000 0.03498 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -3.50999 0.00000 0.00000 2.88530
|
|
28 14D-1 -3.50999 0.00000 0.00000 2.88530 0.00000
|
|
29 14D+2 -2.01278 0.00000 0.00000 1.91584 0.00000
|
|
30 14D-2 0.00000 -2.01278 0.00000 0.00000 1.91584
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -6.56078 0.00000 0.00000 9.27842
|
|
33 15D-1 -6.56078 0.00000 0.00000 9.27842 0.00000
|
|
34 15D+2 -3.21440 0.00000 0.00000 7.05748 0.00000
|
|
35 15D-2 0.00000 -3.21440 0.00000 0.00000 7.05748
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 1.37396 0.00000 0.00000 -1.90766
|
|
38 16D-1 1.37396 0.00000 0.00000 -1.90766 0.00000
|
|
39 16D+2 0.88911 0.00000 0.00000 -1.36050 0.00000
|
|
40 16D-2 0.00000 0.88911 0.00000 0.00000 -1.36050
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.31087 0.00000 0.00000 0.70421
|
|
43 17D-1 -0.31087 0.00000 0.00000 0.70421 0.00000
|
|
44 17D+2 -0.43618 0.00000 0.00000 0.44654 0.00000
|
|
45 17D-2 0.00000 -0.43618 0.00000 0.00000 0.44654
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.59491 0.00000 0.00000 -0.84146
|
|
48 18F-1 0.59491 0.00000 0.00000 -0.84146 0.00000
|
|
49 18F+2 0.99037 0.00000 0.00000 -1.04300 0.00000
|
|
50 18F-2 0.00000 0.99037 0.00000 0.00000 -1.04300
|
|
51 18F+3 0.00000 0.00000 0.56579 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.22693 0.00000 0.00000 -3.53451
|
|
55 19F-1 -0.22693 0.00000 0.00000 -3.53451 0.00000
|
|
56 19F+2 0.70543 0.00000 0.00000 -5.02938 0.00000
|
|
57 19F-2 0.00000 0.70543 0.00000 0.00000 -5.02938
|
|
58 19F+3 0.00000 0.00000 4.35862 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.17000 0.00000 0.00000 0.21509
|
|
62 20F-1 0.17000 0.00000 0.00000 0.21509 0.00000
|
|
63 20F+2 0.36384 0.00000 0.00000 -0.17568 0.00000
|
|
64 20F-2 0.00000 0.36384 0.00000 0.00000 -0.17568
|
|
65 20F+3 0.00000 0.00000 -0.44934 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.76880 0.00000 0.00000 0.66984
|
|
69 21G-1 0.76880 0.00000 0.00000 0.66984 0.00000
|
|
70 21G+2 0.15058 0.00000 0.00000 1.79511 0.00000
|
|
71 21G-2 0.00000 0.15058 0.00000 0.00000 1.79511
|
|
72 21G+3 0.00000 0.00000 -2.38249 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 1.07182 0.00000 0.00000 0.42892 0.00000
|
|
75 21G-4 0.00000 -1.07182 0.00000 0.00000 -0.42892
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.79215 0.00000 0.00000 -0.05084
|
|
78 22G-1 0.79215 0.00000 0.00000 -0.05084 0.00000
|
|
79 22G+2 0.16437 0.00000 0.00000 0.85371 0.00000
|
|
80 22G-2 0.00000 0.16437 0.00000 0.00000 0.85371
|
|
81 22G+3 0.00000 0.00000 -1.22156 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.94843 0.00000 0.00000 -0.07529 0.00000
|
|
84 22G-4 0.00000 -0.94843 0.00000 0.00000 0.07529
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.44599 0.00000 0.00000 0.23047
|
|
87 23H-1 -0.44599 0.00000 0.00000 0.23047 0.00000
|
|
88 23H+2 -0.44184 0.00000 0.00000 -0.49650 0.00000
|
|
89 23H-2 0.00000 -0.44184 0.00000 0.00000 -0.49650
|
|
90 23H+3 0.00000 0.00000 1.13825 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 -1.07768 0.00000 0.00000 -0.29975 0.00000
|
|
93 23H-4 0.00000 1.07768 0.00000 0.00000 0.29975
|
|
94 23H+5 0.00000 -0.04480 0.00000 0.00000 0.23026
|
|
95 23H-5 0.04480 0.00000 0.00000 -0.23026 0.00000
|
|
96 2 H 1S -0.04795 0.00000 0.00000 -0.00927 0.00000
|
|
97 2S 1.29428 0.00000 0.00000 -2.29227 0.00000
|
|
98 3S -8.13433 0.00000 0.00000 12.07912 0.00000
|
|
99 4S -7.61467 0.00000 0.00000 7.58515 0.00000
|
|
100 5S 0.35775 0.00000 0.00000 -0.38795 0.00000
|
|
101 6PX 0.00000 -0.08765 0.12466 0.00000 -0.05041
|
|
102 6PY -0.01488 0.00000 0.00000 -0.19928 0.00000
|
|
103 6PZ -0.04223 0.00000 0.00000 0.01612 0.00000
|
|
104 7PX 0.00000 0.74947 -1.10232 0.00000 0.47851
|
|
105 7PY 0.04880 0.00000 0.00000 1.91206 0.00000
|
|
106 7PZ 0.39011 0.00000 0.00000 -0.17083 0.00000
|
|
107 8PX 0.00000 -1.91385 3.09296 0.00000 -1.61198
|
|
108 8PY 3.01774 0.00000 0.00000 -8.17718 0.00000
|
|
109 8PZ -3.35818 0.00000 0.00000 2.09553 0.00000
|
|
110 9PX 0.00000 -0.86546 0.91538 0.00000 -0.31117
|
|
111 9PY 2.65831 0.00000 0.00000 -3.84939 0.00000
|
|
112 9PZ -1.99054 0.00000 0.00000 1.34282 0.00000
|
|
113 10D 0 0.04670 0.00000 0.00000 0.05985 0.00000
|
|
114 10D+1 0.00000 0.04498 -0.03685 0.00000 0.01357
|
|
115 10D-1 -0.15962 0.00000 0.00000 0.08794 0.00000
|
|
116 10D+2 -0.07205 0.00000 0.00000 0.11595 0.00000
|
|
117 10D-2 0.00000 -0.05691 0.09157 0.00000 -0.04889
|
|
118 11D 0 -0.34432 0.00000 0.00000 -0.48126 0.00000
|
|
119 11D+1 0.00000 -0.41746 0.30968 0.00000 -0.12621
|
|
120 11D-1 1.18808 0.00000 0.00000 -0.78068 0.00000
|
|
121 11D+2 0.55063 0.00000 0.00000 -1.00402 0.00000
|
|
122 11D-2 0.00000 0.47170 -0.69664 0.00000 0.35330
|
|
123 12D 0 -0.48666 0.00000 0.00000 -1.41718 0.00000
|
|
124 12D+1 0.00000 -0.52668 1.11634 0.00000 -0.69419
|
|
125 12D-1 0.96586 0.00000 0.00000 -1.08894 0.00000
|
|
126 12D+2 0.23579 0.00000 0.00000 -2.12678 0.00000
|
|
127 12D-2 0.00000 1.16105 -1.45753 0.00000 0.64394
|
|
128 13F 0 0.02258 0.00000 0.00000 0.00984 0.00000
|
|
129 13F+1 0.00000 0.00925 0.00765 0.00000 0.00221
|
|
130 13F-1 -0.04639 0.00000 0.00000 -0.04897 0.00000
|
|
131 13F+2 -0.00137 0.00000 0.00000 -0.01056 0.00000
|
|
132 13F-2 0.00000 -0.05218 0.05570 0.00000 -0.01755
|
|
133 13F+3 0.00000 -0.05123 0.06206 0.00000 -0.02635
|
|
134 13F-3 -0.02588 0.00000 0.00000 -0.01339 0.00000
|
|
135 14F 0 -0.05651 0.00000 0.00000 -0.44348 0.00000
|
|
136 14F+1 0.00000 -0.07851 0.07360 0.00000 -0.06895
|
|
137 14F-1 0.53344 0.00000 0.00000 0.45439 0.00000
|
|
138 14F+2 0.27458 0.00000 0.00000 -0.29216 0.00000
|
|
139 14F-2 0.00000 0.58425 -0.73816 0.00000 0.42010
|
|
140 14F+3 0.00000 0.61285 -0.65151 0.00000 0.16813
|
|
141 14F-3 0.06617 0.00000 0.00000 0.58196 0.00000
|
|
142 15G 0 0.01996 0.00000 0.00000 -0.00589 0.00000
|
|
143 15G+1 0.00000 0.00284 0.01930 0.00000 -0.00438
|
|
144 15G-1 -0.02162 0.00000 0.00000 0.00810 0.00000
|
|
145 15G+2 0.00857 0.00000 0.00000 -0.01966 0.00000
|
|
146 15G-2 0.00000 -0.00855 0.00252 0.00000 0.00476
|
|
147 15G+3 0.00000 -0.01572 0.01079 0.00000 -0.01285
|
|
148 15G-3 -0.02444 0.00000 0.00000 0.03611 0.00000
|
|
149 15G+4 -0.02509 0.00000 0.00000 0.00064 0.00000
|
|
150 15G-4 0.00000 0.00552 -0.00546 0.00000 -0.00609
|
|
151 3 H 1S 0.02397 -0.04152 0.00000 0.00464 -0.00803
|
|
152 2S -0.64714 1.12088 0.00000 1.14613 -1.98516
|
|
153 3S 4.06716 -7.04453 0.00000 -6.03956 10.46083
|
|
154 4S 3.80733 -6.59450 0.00000 -3.79257 6.56893
|
|
155 5S -0.17888 0.30982 0.00000 0.19397 -0.33597
|
|
156 6PX -0.03151 -0.03307 -0.06233 0.06446 -0.16206
|
|
157 6PY -0.06946 -0.03151 -0.10796 -0.08763 0.06446
|
|
158 6PZ 0.02111 -0.03657 0.00000 -0.00806 0.01396
|
|
159 7PX 0.30340 0.22396 0.55116 -0.62075 1.55367
|
|
160 7PY 0.57430 0.30340 0.95464 0.83690 -0.62075
|
|
161 7PZ -0.19506 0.33785 0.00000 0.08542 -0.14795
|
|
162 8PX -2.13544 1.78484 -1.54648 2.84281 -6.53588
|
|
163 8PY -0.68095 -2.13544 -2.67858 -3.25328 2.84281
|
|
164 8PZ 1.67909 -2.90827 0.00000 -1.04777 1.81478
|
|
165 9PX -1.52584 1.77737 -0.45769 1.53210 -2.96483
|
|
166 9PY 0.01548 -1.52584 -0.79274 -1.19572 1.53210
|
|
167 9PZ 0.99527 -1.72386 0.00000 -0.67141 1.16292
|
|
168 10D 0 -0.02335 0.04045 0.00000 -0.02993 0.05183
|
|
169 10D+1 0.08860 -0.10847 0.01842 -0.03220 0.06935
|
|
170 10D-1 -0.00617 0.08860 0.03191 0.03216 -0.03220
|
|
171 10D+2 -0.06069 0.00656 -0.07930 -0.00768 -0.07138
|
|
172 10D-2 0.00656 -0.06826 -0.04578 -0.07138 0.07474
|
|
173 11D 0 0.17216 -0.29819 0.00000 0.24063 -0.41679
|
|
174 11D+1 -0.69522 0.78670 -0.15484 0.28339 -0.61706
|
|
175 11D-1 -0.01607 -0.69522 -0.26819 -0.28983 0.28339
|
|
176 11D+2 0.49143 -0.03418 0.60331 0.01397 0.58774
|
|
177 11D-2 -0.03418 0.53089 0.34832 0.58774 -0.66469
|
|
178 12D 0 0.24333 -0.42146 0.00000 0.70859 -1.22731
|
|
179 12D+1 -0.64629 0.59273 -0.55817 0.17093 -0.99025
|
|
180 12D-1 -0.15354 -0.64629 -0.96678 -0.79288 0.17093
|
|
181 12D+2 0.92974 0.40065 1.26226 -0.04874 1.19976
|
|
182 12D-2 0.40065 0.46711 0.72877 1.19976 -1.43410
|
|
183 13F 0 -0.01129 0.01955 0.00000 -0.00492 0.00852
|
|
184 13F+1 0.02409 -0.03248 -0.00382 0.02216 -0.03617
|
|
185 13F-1 -0.00466 0.02409 -0.00662 -0.01058 0.02216
|
|
186 13F+2 -0.03948 -0.02200 -0.04823 -0.01580 -0.00302
|
|
187 13F-2 -0.02200 -0.01407 -0.02785 -0.00302 -0.01231
|
|
188 13F+3 0.04436 0.02561 0.06206 0.02282 0.01318
|
|
189 13F-3 0.01294 -0.02241 0.00000 0.00670 -0.01160
|
|
190 14F 0 0.02825 -0.04894 0.00000 0.22174 -0.38406
|
|
191 14F+1 -0.26498 0.38045 -0.03680 -0.22661 0.32355
|
|
192 14F-1 0.07448 -0.26498 -0.06374 0.06188 -0.22661
|
|
193 14F+2 0.50683 0.13409 0.63927 0.24204 0.30842
|
|
194 14F-2 0.13409 0.35200 0.36908 0.30842 -0.11410
|
|
195 14F+3 -0.53074 -0.30642 -0.65151 -0.14560 -0.08406
|
|
196 14F-3 -0.03308 0.05730 0.00000 -0.29098 0.50399
|
|
197 15G 0 -0.00998 0.01728 0.00000 0.00294 -0.00510
|
|
198 15G+1 0.01059 -0.01550 -0.00965 -0.00541 0.00498
|
|
199 15G-1 -0.00327 0.01059 -0.01671 -0.00126 -0.00541
|
|
200 15G+2 -0.00427 -0.00741 -0.00218 -0.00135 0.01057
|
|
201 15G-2 -0.00741 0.00429 -0.00126 0.01057 -0.01355
|
|
202 15G+3 0.01361 0.00786 0.01079 0.01113 0.00643
|
|
203 15G-3 0.01222 -0.02116 0.00000 -0.01806 0.03127
|
|
204 15G+4 -0.01041 0.00848 -0.00473 0.00473 0.00236
|
|
205 15G-4 -0.00848 0.02020 0.00273 -0.00236 -0.00200
|
|
206 4 H 1S 0.02397 0.04152 0.00000 0.00464 0.00803
|
|
207 2S -0.64714 -1.12088 0.00000 1.14613 1.98516
|
|
208 3S 4.06716 7.04453 0.00000 -6.03956 -10.46083
|
|
209 4S 3.80733 6.59450 0.00000 -3.79257 -6.56893
|
|
210 5S -0.17888 -0.30982 0.00000 0.19397 0.33597
|
|
211 6PX 0.03151 -0.03307 -0.06233 -0.06446 -0.16206
|
|
212 6PY -0.06946 0.03151 0.10796 -0.08763 -0.06446
|
|
213 6PZ 0.02111 0.03657 0.00000 -0.00806 -0.01396
|
|
214 7PX -0.30340 0.22396 0.55116 0.62075 1.55367
|
|
215 7PY 0.57430 -0.30340 -0.95464 0.83690 0.62075
|
|
216 7PZ -0.19506 -0.33785 0.00000 0.08542 0.14795
|
|
217 8PX 2.13544 1.78484 -1.54648 -2.84281 -6.53588
|
|
218 8PY -0.68095 2.13544 2.67858 -3.25328 -2.84281
|
|
219 8PZ 1.67909 2.90827 0.00000 -1.04777 -1.81478
|
|
220 9PX 1.52584 1.77737 -0.45769 -1.53210 -2.96483
|
|
221 9PY 0.01548 1.52584 0.79274 -1.19572 -1.53210
|
|
222 9PZ 0.99527 1.72386 0.00000 -0.67141 -1.16292
|
|
223 10D 0 -0.02335 -0.04045 0.00000 -0.02993 -0.05183
|
|
224 10D+1 -0.08860 -0.10847 0.01842 0.03220 0.06935
|
|
225 10D-1 -0.00617 -0.08860 -0.03191 0.03216 0.03220
|
|
226 10D+2 -0.06069 -0.00656 0.07930 -0.00768 0.07138
|
|
227 10D-2 -0.00656 -0.06826 -0.04578 0.07138 0.07474
|
|
228 11D 0 0.17216 0.29819 0.00000 0.24063 0.41679
|
|
229 11D+1 0.69522 0.78670 -0.15484 -0.28339 -0.61706
|
|
230 11D-1 -0.01607 0.69522 0.26819 -0.28983 -0.28339
|
|
231 11D+2 0.49143 0.03418 -0.60331 0.01397 -0.58774
|
|
232 11D-2 0.03418 0.53089 0.34832 -0.58774 -0.66469
|
|
233 12D 0 0.24333 0.42146 0.00000 0.70859 1.22731
|
|
234 12D+1 0.64629 0.59273 -0.55817 -0.17093 -0.99025
|
|
235 12D-1 -0.15354 0.64629 0.96678 -0.79288 -0.17093
|
|
236 12D+2 0.92974 -0.40065 -1.26226 -0.04874 -1.19976
|
|
237 12D-2 -0.40065 0.46711 0.72877 -1.19976 -1.43410
|
|
238 13F 0 -0.01129 -0.01955 0.00000 -0.00492 -0.00852
|
|
239 13F+1 -0.02409 -0.03248 -0.00382 -0.02216 -0.03617
|
|
240 13F-1 -0.00466 -0.02409 0.00662 -0.01058 -0.02216
|
|
241 13F+2 -0.03948 0.02200 0.04823 -0.01580 0.00302
|
|
242 13F-2 0.02200 -0.01407 -0.02785 0.00302 -0.01231
|
|
243 13F+3 -0.04436 0.02561 0.06206 -0.02282 0.01318
|
|
244 13F-3 0.01294 0.02241 0.00000 0.00670 0.01160
|
|
245 14F 0 0.02825 0.04894 0.00000 0.22174 0.38406
|
|
246 14F+1 0.26498 0.38045 -0.03680 0.22661 0.32355
|
|
247 14F-1 0.07448 0.26498 0.06374 0.06188 0.22661
|
|
248 14F+2 0.50683 -0.13409 -0.63927 0.24204 -0.30842
|
|
249 14F-2 -0.13409 0.35200 0.36908 -0.30842 -0.11410
|
|
250 14F+3 0.53074 -0.30642 -0.65151 0.14560 -0.08406
|
|
251 14F-3 -0.03308 -0.05730 0.00000 -0.29098 -0.50399
|
|
252 15G 0 -0.00998 -0.01728 0.00000 0.00294 0.00510
|
|
253 15G+1 -0.01059 -0.01550 -0.00965 0.00541 0.00498
|
|
254 15G-1 -0.00327 -0.01059 0.01671 -0.00126 0.00541
|
|
255 15G+2 -0.00427 0.00741 0.00218 -0.00135 -0.01057
|
|
256 15G-2 0.00741 0.00429 -0.00126 -0.01057 -0.01355
|
|
257 15G+3 -0.01361 0.00786 0.01079 -0.01113 0.00643
|
|
258 15G-3 0.01222 0.02116 0.00000 -0.01806 -0.03127
|
|
259 15G+4 -0.01041 -0.00848 0.00473 0.00473 -0.00236
|
|
260 15G-4 0.00848 0.02020 0.00273 0.00236 -0.00200
|
|
176 177 178 179 180
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 8.18956 8.27621 8.27621 8.91161 9.33997
|
|
1 1 P 1S -0.03011 0.00000 0.00000 -0.18069 0.00000
|
|
2 2S 0.01311 0.00000 0.00000 0.06600 0.00000
|
|
3 3S -0.52484 0.00000 0.00000 -3.52104 0.00000
|
|
4 4S -1.35130 0.00000 0.00000 -11.59359 0.00000
|
|
5 5S -1.90382 0.00000 0.00000 10.00977 0.00000
|
|
6 6S 9.88806 0.00000 0.00000 16.86355 0.00000
|
|
7 7S 0.51564 0.00000 0.00000 1.69453 0.00000
|
|
8 8PX 0.00000 0.00063 0.00000 0.00000 0.00572
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260 15G-4 0.01727 0.00276 0.01680 0.00387 -0.03277
|
|
181 182 183 184 185
|
|
(E)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 9.33997 12.60457 12.61424 12.61424 12.61957
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.01288 0.00000 -0.00573
|
|
9 8PY 0.00572 0.00000 0.00000 0.01288 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.01123 0.00000 0.00930
|
|
12 9PY -0.24456 0.00000 0.00000 0.01123 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.02644 0.00000 0.12543
|
|
15 10PY -2.49458 0.00000 0.00000 -0.02644 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -0.00726 0.00000 -0.25832
|
|
18 11PY 8.47653 0.00000 0.00000 -0.00726 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.31041 0.00000 -0.35635
|
|
21 12PY 1.35212 0.00000 0.00000 0.31041 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.03078 0.00000 -0.01663
|
|
24 13PY -0.02043 0.00000 0.00000 0.03078 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -0.17326 0.00000 0.17862
|
|
28 14D-1 -0.01132 0.00000 0.00000 -0.17326 0.00000
|
|
29 14D+2 -0.10294 0.00000 0.00000 -0.14951 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.14951 0.00000 0.26583
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.07913 0.00000 0.33117
|
|
33 15D-1 -4.01697 0.00000 0.00000 -0.07913 0.00000
|
|
34 15D+2 -3.13549 0.00000 0.00000 -0.14124 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.14124 0.00000 0.27378
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.02935 0.00000 -0.05082
|
|
38 16D-1 -1.36456 0.00000 0.00000 0.02935 0.00000
|
|
39 16D+2 -0.96572 0.00000 0.00000 0.06125 0.00000
|
|
40 16D-2 0.00000 0.00000 0.06125 0.00000 -0.05193
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.00099 0.00000 -0.00670
|
|
43 17D-1 1.11083 0.00000 0.00000 -0.00099 0.00000
|
|
44 17D+2 0.79759 0.00000 0.00000 -0.02432 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.02432 0.00000 -0.00120
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.04088 0.00000 -0.09116
|
|
48 18F-1 -0.17009 0.00000 0.00000 0.04088 0.00000
|
|
49 18F+2 -0.18819 0.00000 0.00000 0.14120 0.00000
|
|
50 18F-2 0.00000 0.00000 0.14120 0.00000 -0.22590
|
|
51 18F+3 0.00000 -0.05730 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00680 0.00000 -0.13564
|
|
55 19F-1 0.52793 0.00000 0.00000 0.00680 0.00000
|
|
56 19F+2 1.76414 0.00000 0.00000 0.06209 0.00000
|
|
57 19F-2 0.00000 0.00000 0.06209 0.00000 -0.16152
|
|
58 19F+3 0.00000 0.01879 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00397 0.00000 0.00828
|
|
62 20F-1 0.22591 0.00000 0.00000 0.00397 0.00000
|
|
63 20F+2 0.66851 0.00000 0.00000 0.00109 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00109 0.00000 -0.01440
|
|
65 20F+3 0.00000 -0.01712 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.00275 0.00000 0.09697
|
|
69 21G-1 0.16461 0.00000 0.00000 -0.00275 0.00000
|
|
70 21G+2 -0.19546 0.00000 0.00000 -0.05484 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.05484 0.00000 0.12737
|
|
72 21G+3 0.00000 0.02661 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.14988 0.00000 0.00000 -0.01373 0.00000
|
|
75 21G-4 0.00000 0.00000 0.01373 0.00000 0.02295
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00409 0.00000 -0.04509
|
|
78 22G-1 0.33720 0.00000 0.00000 0.00409 0.00000
|
|
79 22G+2 -0.33953 0.00000 0.00000 -0.00601 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.00601 0.00000 0.00230
|
|
81 22G+3 0.00000 -0.00752 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.38537 0.00000 0.00000 0.02049 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.02049 0.00000 -0.00970
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.02536 0.00000 0.01236
|
|
87 23H-1 -0.14128 0.00000 0.00000 -0.02536 0.00000
|
|
88 23H+2 -0.02364 0.00000 0.00000 -0.00001 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.00001 0.00000 -0.03286
|
|
90 23H+3 0.00000 0.02353 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.17363 0.00000 0.00000 0.00772 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.00772 0.00000 -0.02086
|
|
94 23H+5 0.00000 0.00000 -0.01089 0.00000 0.02484
|
|
95 23H-5 0.06215 0.00000 0.00000 0.01089 0.00000
|
|
96 2 H 1S 0.09047 0.00000 0.00000 -0.03831 0.00000
|
|
97 2S 1.60027 0.00000 0.00000 0.08956 0.00000
|
|
98 3S -6.15286 0.00000 0.00000 -0.35955 0.00000
|
|
99 4S -2.12214 0.00000 0.00000 -0.11351 0.00000
|
|
100 5S 0.04519 0.00000 0.00000 -0.01623 0.00000
|
|
101 6PX 0.00000 0.00265 -0.00187 0.00000 0.00749
|
|
102 6PY 0.12846 0.00000 0.00000 0.00477 0.00000
|
|
103 6PZ -0.08545 0.00000 0.00000 -0.00356 0.00000
|
|
104 7PX 0.00000 0.00247 -0.01090 0.00000 0.01289
|
|
105 7PY -1.17665 0.00000 0.00000 -0.00500 0.00000
|
|
106 7PZ 0.80444 0.00000 0.00000 -0.00348 0.00000
|
|
107 8PX 0.00000 -0.00093 0.05899 0.00000 -0.05490
|
|
108 8PY 4.41315 0.00000 0.00000 0.10562 0.00000
|
|
109 8PZ -2.93492 0.00000 0.00000 -0.02468 0.00000
|
|
110 9PX 0.00000 -0.05173 0.00557 0.00000 -0.13698
|
|
111 9PY 1.56991 0.00000 0.00000 -0.02675 0.00000
|
|
112 9PZ -1.14094 0.00000 0.00000 -0.01940 0.00000
|
|
113 10D 0 -0.00304 0.00000 0.00000 0.02967 0.00000
|
|
114 10D+1 0.00000 -0.00399 -0.01562 0.00000 0.02759
|
|
115 10D-1 -0.01708 0.00000 0.00000 -0.00223 0.00000
|
|
116 10D+2 -0.01501 0.00000 0.00000 0.02106 0.00000
|
|
117 10D-2 0.00000 -0.00505 0.00302 0.00000 0.01097
|
|
118 11D 0 0.04536 0.00000 0.00000 -0.00702 0.00000
|
|
119 11D+1 0.00000 0.00552 0.00961 0.00000 -0.00782
|
|
120 11D-1 0.72748 0.00000 0.00000 0.01854 0.00000
|
|
121 11D+2 0.55412 0.00000 0.00000 0.00595 0.00000
|
|
122 11D-2 0.00000 -0.00932 -0.01629 0.00000 -0.01333
|
|
123 12D 0 0.06007 0.00000 0.00000 -0.01360 0.00000
|
|
124 12D+1 0.00000 -0.01299 0.01887 0.00000 -0.04571
|
|
125 12D-1 1.68898 0.00000 0.00000 -0.01124 0.00000
|
|
126 12D+2 1.24093 0.00000 0.00000 -0.02069 0.00000
|
|
127 12D-2 0.00000 0.02806 -0.00077 0.00000 0.06393
|
|
128 13F 0 -0.06413 0.00000 0.00000 -0.24291 0.00000
|
|
129 13F+1 0.00000 0.13186 0.12361 0.00000 -0.48426
|
|
130 13F-1 -0.03882 0.00000 0.00000 -0.30009 0.00000
|
|
131 13F+2 -0.11846 0.00000 0.00000 0.44707 0.00000
|
|
132 13F-2 0.00000 0.20896 0.12209 0.00000 -0.42904
|
|
133 13F+3 0.00000 -0.21485 -0.02116 0.00000 0.41087
|
|
134 13F-3 0.07326 0.00000 0.00000 0.27136 0.00000
|
|
135 14F 0 0.39467 0.00000 0.00000 0.11364 0.00000
|
|
136 14F+1 0.00000 -0.06168 -0.05442 0.00000 0.22603
|
|
137 14F-1 0.28737 0.00000 0.00000 0.14206 0.00000
|
|
138 14F+2 0.71855 0.00000 0.00000 -0.20361 0.00000
|
|
139 14F-2 0.00000 -0.09639 -0.05966 0.00000 0.20564
|
|
140 14F+3 0.00000 0.10106 0.00761 0.00000 -0.18203
|
|
141 14F-3 -0.43768 0.00000 0.00000 -0.12391 0.00000
|
|
142 15G 0 -0.04189 0.00000 0.00000 -0.30831 0.00000
|
|
143 15G+1 0.00000 0.27479 0.02694 0.00000 -0.25686
|
|
144 15G-1 0.03705 0.00000 0.00000 -0.08216 0.00000
|
|
145 15G+2 -0.04814 0.00000 0.00000 0.00269 0.00000
|
|
146 15G-2 0.00000 0.06159 0.10700 0.00000 0.13994
|
|
147 15G+3 0.00000 0.17486 -0.06719 0.00000 -0.20698
|
|
148 15G-3 0.07227 0.00000 0.00000 -0.30324 0.00000
|
|
149 15G+4 0.04474 0.00000 0.00000 0.36761 0.00000
|
|
150 15G-4 0.00000 0.38526 -0.04311 0.00000 -0.25312
|
|
151 3 H 1S -0.04523 0.00000 -0.03318 0.01915 0.03996
|
|
152 2S -0.80014 0.00000 0.07756 -0.04478 -0.13143
|
|
153 3S 3.07643 0.00000 -0.31138 0.17977 0.57557
|
|
154 4S 1.06107 0.00000 -0.09830 0.05675 0.23645
|
|
155 5S -0.02259 0.00000 -0.01405 0.00811 0.00890
|
|
156 6PX -0.05632 -0.00132 0.00311 -0.00288 -0.00362
|
|
157 6PY 0.03091 -0.00229 -0.00288 -0.00021 0.00642
|
|
158 6PZ 0.04272 0.00000 -0.00309 0.00178 0.00684
|
|
159 7PX 0.51347 -0.00124 -0.00648 -0.00255 0.03350
|
|
160 7PY -0.28729 -0.00214 -0.00255 -0.00942 -0.01190
|
|
161 7PZ -0.40222 0.00000 -0.00302 0.00174 0.00279
|
|
162 8PX -1.91004 0.00046 0.09396 -0.02019 -0.24919
|
|
163 8PY 1.10486 0.00080 -0.02019 0.07065 0.11218
|
|
164 8PZ 1.46746 0.00000 -0.02137 0.01234 0.03831
|
|
165 9PX -0.68160 0.02587 -0.01867 0.01400 -0.10636
|
|
166 9PY 0.38934 0.04480 0.01400 -0.00251 -0.01768
|
|
167 9PZ 0.57047 0.00000 -0.01680 0.00970 0.02048
|
|
168 10D 0 0.00152 0.00000 0.02570 -0.01484 -0.00556
|
|
169 10D+1 0.00942 0.00199 -0.00558 -0.00580 -0.01131
|
|
170 10D-1 -0.00077 0.00345 -0.00580 -0.01227 0.02245
|
|
171 10D+2 0.00137 0.00437 -0.00781 0.00753 0.02664
|
|
172 10D-2 0.00945 0.00253 0.01655 -0.00781 -0.03518
|
|
173 11D 0 -0.02268 0.00000 -0.00608 0.00351 -0.01109
|
|
174 11D+1 -0.31151 -0.00276 0.01631 -0.00387 -0.01180
|
|
175 11D-1 0.18792 -0.00478 -0.00387 0.01185 0.00230
|
|
176 11D+2 0.16465 0.00807 -0.00963 -0.01073 -0.00340
|
|
177 11D-2 -0.22486 0.00466 0.00039 -0.00963 -0.00744
|
|
178 12D 0 -0.03004 0.00000 -0.01177 0.00680 -0.02956
|
|
179 12D+1 -0.77235 0.00649 -0.00372 0.01304 -0.01566
|
|
180 12D-1 0.35124 0.01125 0.01304 0.01134 -0.01735
|
|
181 12D+2 0.28618 -0.02430 0.00863 -0.00575 0.06394
|
|
182 12D-2 -0.55123 -0.01403 -0.01571 0.00863 -0.04682
|
|
183 13F 0 0.03206 0.00000 -0.21037 0.12146 -0.02336
|
|
184 13F+1 0.01935 -0.06593 -0.19417 0.18347 -0.17911
|
|
185 13F-1 -0.00531 -0.11419 0.18347 0.01769 -0.17618
|
|
186 13F+2 -0.03192 -0.18096 -0.14072 0.20334 -0.16405
|
|
187 13F-2 0.04996 -0.10448 0.36582 -0.14072 -0.14490
|
|
188 13F+3 -0.00552 -0.21485 0.01058 0.01833 -0.20544
|
|
189 13F-3 -0.03663 0.00000 0.23500 -0.13568 0.08521
|
|
190 14F 0 -0.19734 0.00000 0.09842 -0.05682 0.00755
|
|
191 14F+1 -0.13509 0.03084 0.09294 -0.08508 0.08737
|
|
192 14F-1 0.05338 0.05342 -0.08508 -0.00530 0.08006
|
|
193 14F+2 0.22282 0.08347 0.06233 -0.09565 0.08587
|
|
194 14F-2 -0.28621 0.04819 -0.16762 0.06233 0.05691
|
|
195 14F+3 -0.03418 0.10106 -0.00381 -0.00659 0.09101
|
|
196 14F-3 0.21884 0.00000 -0.10731 0.06196 -0.01621
|
|
197 15G 0 0.02095 0.00000 -0.26700 0.15415 -0.10126
|
|
198 15G+1 -0.01401 -0.13739 -0.05489 0.04724 -0.12256
|
|
199 15G-1 0.01279 -0.23797 0.04724 -0.00034 -0.07754
|
|
200 15G+2 -0.01477 -0.05334 0.04516 0.08092 0.00135
|
|
201 15G-2 0.01927 -0.03079 0.02877 0.04516 0.13760
|
|
202 15G+3 0.00136 0.17486 0.03360 0.05819 0.10349
|
|
203 15G-3 -0.03613 0.00000 -0.26262 0.15162 0.06966
|
|
204 15G+4 0.00884 0.33365 -0.14052 0.12423 0.09669
|
|
205 15G-4 0.02073 -0.19263 -0.28649 0.14052 -0.08565
|
|
206 4 H 1S -0.04523 0.00000 0.03318 0.01915 -0.03996
|
|
207 2S -0.80014 0.00000 -0.07756 -0.04478 0.13143
|
|
208 3S 3.07643 0.00000 0.31138 0.17977 -0.57557
|
|
209 4S 1.06107 0.00000 0.09830 0.05675 -0.23645
|
|
210 5S -0.02259 0.00000 0.01405 0.00811 -0.00890
|
|
211 6PX 0.05632 -0.00132 0.00311 0.00288 -0.00362
|
|
212 6PY 0.03091 0.00229 0.00288 -0.00021 -0.00642
|
|
213 6PZ 0.04272 0.00000 0.00309 0.00178 -0.00684
|
|
214 7PX -0.51347 -0.00124 -0.00648 0.00255 0.03350
|
|
215 7PY -0.28729 0.00214 0.00255 -0.00942 0.01190
|
|
216 7PZ -0.40222 0.00000 0.00302 0.00174 -0.00279
|
|
217 8PX 1.91004 0.00046 0.09396 0.02019 -0.24919
|
|
218 8PY 1.10486 -0.00080 0.02019 0.07065 -0.11218
|
|
219 8PZ 1.46746 0.00000 0.02137 0.01234 -0.03831
|
|
220 9PX 0.68160 0.02587 -0.01867 -0.01400 -0.10636
|
|
221 9PY 0.38934 -0.04480 -0.01400 -0.00251 0.01768
|
|
222 9PZ 0.57047 0.00000 0.01680 0.00970 -0.02048
|
|
223 10D 0 0.00152 0.00000 -0.02570 -0.01484 0.00556
|
|
224 10D+1 -0.00942 0.00199 -0.00558 0.00580 -0.01131
|
|
225 10D-1 -0.00077 -0.00345 0.00580 -0.01227 -0.02245
|
|
226 10D+2 0.00137 -0.00437 0.00781 0.00753 -0.02664
|
|
227 10D-2 -0.00945 0.00253 0.01655 0.00781 -0.03518
|
|
228 11D 0 -0.02268 0.00000 0.00608 0.00351 0.01109
|
|
229 11D+1 0.31151 -0.00276 0.01631 0.00387 -0.01180
|
|
230 11D-1 0.18792 0.00478 0.00387 0.01185 -0.00230
|
|
231 11D+2 0.16465 -0.00807 0.00963 -0.01073 0.00340
|
|
232 11D-2 0.22486 0.00466 0.00039 0.00963 -0.00744
|
|
233 12D 0 -0.03004 0.00000 0.01177 0.00680 0.02956
|
|
234 12D+1 0.77235 0.00649 -0.00372 -0.01304 -0.01566
|
|
235 12D-1 0.35124 -0.01125 -0.01304 0.01134 0.01735
|
|
236 12D+2 0.28618 0.02430 -0.00863 -0.00575 -0.06394
|
|
237 12D-2 0.55123 -0.01403 -0.01571 -0.00863 -0.04682
|
|
238 13F 0 0.03206 0.00000 0.21037 0.12146 0.02336
|
|
239 13F+1 -0.01935 -0.06593 -0.19417 -0.18347 -0.17911
|
|
240 13F-1 -0.00531 0.11419 -0.18347 0.01769 0.17618
|
|
241 13F+2 -0.03192 0.18096 0.14072 0.20334 0.16405
|
|
242 13F-2 -0.04996 -0.10448 0.36582 0.14072 -0.14490
|
|
243 13F+3 0.00552 -0.21485 0.01058 -0.01833 -0.20544
|
|
244 13F-3 -0.03663 0.00000 -0.23500 -0.13568 -0.08521
|
|
245 14F 0 -0.19734 0.00000 -0.09842 -0.05682 -0.00755
|
|
246 14F+1 0.13509 0.03084 0.09294 0.08508 0.08737
|
|
247 14F-1 0.05338 -0.05342 0.08508 -0.00530 -0.08006
|
|
248 14F+2 0.22282 -0.08347 -0.06233 -0.09565 -0.08587
|
|
249 14F-2 0.28621 0.04819 -0.16762 -0.06233 0.05691
|
|
250 14F+3 0.03418 0.10106 -0.00381 0.00659 0.09101
|
|
251 14F-3 0.21884 0.00000 0.10731 0.06196 0.01621
|
|
252 15G 0 0.02095 0.00000 0.26700 0.15415 0.10126
|
|
253 15G+1 0.01401 -0.13739 -0.05489 -0.04724 -0.12256
|
|
254 15G-1 0.01279 0.23797 -0.04724 -0.00034 0.07754
|
|
255 15G+2 -0.01477 0.05334 -0.04516 0.08092 -0.00135
|
|
256 15G-2 -0.01927 -0.03079 0.02877 -0.04516 0.13760
|
|
257 15G+3 -0.00136 0.17486 0.03360 -0.05819 0.10349
|
|
258 15G-3 -0.03613 0.00000 0.26262 0.15162 -0.06966
|
|
259 15G+4 0.00884 -0.33365 0.14052 0.12423 -0.09669
|
|
260 15G-4 -0.02073 -0.19263 -0.28649 -0.14052 -0.08565
|
|
186 187 188 189 190
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 12.61957 12.62689 12.65124 12.66193 12.66193
|
|
1 1 P 1S 0.00000 -0.00244 0.00177 0.00000 0.00000
|
|
2 2S 0.00000 0.00446 0.00773 0.00000 0.00000
|
|
3 3S 0.00000 -0.05254 0.02274 0.00000 0.00000
|
|
4 4S 0.00000 -0.09570 0.08948 0.00000 0.00000
|
|
5 5S 0.00000 -0.62307 -0.51878 0.00000 0.00000
|
|
6 6S 0.00000 1.64449 0.93194 0.00000 0.00000
|
|
7 7S 0.00000 -0.10945 0.00921 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.02058 0.00000
|
|
9 8PY -0.00573 0.00000 0.00000 0.00000 0.02058
|
|
10 8PZ 0.00000 -0.03894 -0.01047 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.04424 0.00000
|
|
12 9PY 0.00930 0.00000 0.00000 0.00000 0.04424
|
|
13 9PZ 0.00000 -0.03644 -0.00624 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.15320 0.00000
|
|
15 10PY 0.12543 0.00000 0.00000 0.00000 0.15320
|
|
16 10PZ 0.00000 0.08351 0.01964 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.33430 0.00000
|
|
18 11PY -0.25832 0.00000 0.00000 0.00000 -0.33430
|
|
19 11PZ 0.00000 -0.19128 0.05864 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.59243 0.00000
|
|
21 12PY -0.35635 0.00000 0.00000 0.00000 -0.59243
|
|
22 12PZ 0.00000 -0.20816 -0.35773 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.01311 0.00000
|
|
24 13PY -0.01663 0.00000 0.00000 0.00000 -0.01311
|
|
25 13PZ 0.00000 0.10370 0.03533 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.37666 -0.01909 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.23055 0.00000
|
|
28 14D-1 0.17862 0.00000 0.00000 0.00000 0.23055
|
|
29 14D+2 0.26583 0.00000 0.00000 0.00000 0.17180
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.17180 0.00000
|
|
31 15D 0 0.00000 -0.27063 -0.25389 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.15403 0.00000
|
|
33 15D-1 0.33117 0.00000 0.00000 0.00000 0.15403
|
|
34 15D+2 0.27378 0.00000 0.00000 0.00000 0.50137
|
|
35 15D-2 0.00000 0.00000 0.00000 -0.50137 0.00000
|
|
36 16D 0 0.00000 0.08949 0.14682 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.06784 0.00000
|
|
38 16D-1 -0.05082 0.00000 0.00000 0.00000 0.06784
|
|
39 16D+2 -0.05193 0.00000 0.00000 0.00000 -0.12223
|
|
40 16D-2 0.00000 0.00000 0.00000 0.12223 0.00000
|
|
41 17D 0 0.00000 -0.01767 -0.08746 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.06692 0.00000
|
|
43 17D-1 -0.00670 0.00000 0.00000 0.00000 -0.06692
|
|
44 17D+2 -0.00120 0.00000 0.00000 0.00000 0.03483
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.03483 0.00000
|
|
46 18F 0 0.00000 0.22743 0.10561 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.05880 0.00000
|
|
48 18F-1 -0.09116 0.00000 0.00000 0.00000 -0.05880
|
|
49 18F+2 -0.22590 0.00000 0.00000 0.00000 -0.08908
|
|
50 18F-2 0.00000 0.00000 0.00000 0.08908 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.28659 -0.00317 0.00000 0.00000
|
|
53 19F 0 0.00000 0.14899 0.24751 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.09761 0.00000
|
|
55 19F-1 -0.13564 0.00000 0.00000 0.00000 0.09761
|
|
56 19F+2 -0.16152 0.00000 0.00000 0.00000 -0.29224
|
|
57 19F-2 0.00000 0.00000 0.00000 0.29224 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.25530 -0.06898 0.00000 0.00000
|
|
60 20F 0 0.00000 0.01516 -0.11939 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.06129 0.00000
|
|
62 20F-1 0.00828 0.00000 0.00000 0.00000 -0.06129
|
|
63 20F+2 -0.01440 0.00000 0.00000 0.00000 0.02058
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.02058 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.03555 0.00282 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.05262 -0.17468 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.00525 0.00000
|
|
69 21G-1 0.09697 0.00000 0.00000 0.00000 0.00525
|
|
70 21G+2 0.12737 0.00000 0.00000 0.00000 0.11829
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.11829 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.16677 0.02536 0.00000 0.00000
|
|
74 21G+4 -0.02295 0.00000 0.00000 0.00000 -0.07730
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.07730 0.00000
|
|
76 22G 0 0.00000 0.00155 0.09529 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.05006 0.00000
|
|
78 22G-1 -0.04509 0.00000 0.00000 0.00000 -0.05006
|
|
79 22G+2 0.00230 0.00000 0.00000 0.00000 -0.01305
|
|
80 22G-2 0.00000 0.00000 0.00000 0.01305 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00835 0.03419 0.00000 0.00000
|
|
83 22G+4 0.00970 0.00000 0.00000 0.00000 0.04218
|
|
84 22G-4 0.00000 0.00000 0.00000 0.04218 0.00000
|
|
85 23H 0 0.00000 -0.05036 0.01055 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.03199 0.00000
|
|
87 23H-1 0.01236 0.00000 0.00000 0.00000 0.03199
|
|
88 23H+2 -0.03286 0.00000 0.00000 0.00000 0.01614
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.01614 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00166 -0.05647 0.00000 0.00000
|
|
92 23H+4 0.02086 0.00000 0.00000 0.00000 0.01722
|
|
93 23H-4 0.00000 0.00000 0.00000 0.01722 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.01541 0.00000
|
|
95 23H-5 -0.02484 0.00000 0.00000 0.00000 -0.01541
|
|
96 2 H 1S 0.04614 -0.05441 -0.05332 0.00000 -0.02853
|
|
97 2S -0.15176 0.13360 0.07612 0.00000 -0.02205
|
|
98 3S 0.66461 -0.60353 -0.29336 0.00000 0.47327
|
|
99 4S 0.27303 -0.12013 -0.08991 0.00000 0.61040
|
|
100 5S 0.01027 0.02799 0.00257 0.00000 -0.03695
|
|
101 6PX 0.00000 0.00000 0.00000 -0.00511 0.00000
|
|
102 6PY -0.00733 0.01093 -0.00100 0.00000 -0.00258
|
|
103 6PZ 0.00789 0.00130 0.00313 0.00000 0.00280
|
|
104 7PX 0.00000 0.00000 0.00000 -0.03301 0.00000
|
|
105 7PY 0.04036 -0.00710 0.01908 0.00000 0.02268
|
|
106 7PZ 0.00322 0.02677 0.00127 0.00000 -0.02608
|
|
107 8PX 0.00000 0.00000 0.00000 0.12218 0.00000
|
|
108 8PY -0.31396 0.13462 0.04485 0.00000 -0.22584
|
|
109 8PZ 0.04423 -0.17759 -0.05271 0.00000 0.18598
|
|
110 9PX 0.00000 0.00000 0.00000 0.03947 0.00000
|
|
111 9PY -0.09615 -0.08059 0.02904 0.00000 -0.22634
|
|
112 9PZ 0.02365 -0.25900 -0.05370 0.00000 0.14867
|
|
113 10D 0 -0.00642 0.01198 -0.01854 0.00000 -0.04895
|
|
114 10D+1 0.00000 0.00000 0.00000 0.02461 0.00000
|
|
115 10D-1 -0.02427 0.02896 -0.04523 0.00000 -0.06087
|
|
116 10D+2 -0.05056 0.00618 0.02905 0.00000 -0.02012
|
|
117 10D-2 0.00000 0.00000 0.00000 -0.02256 0.00000
|
|
118 11D 0 -0.01281 0.00028 0.01192 0.00000 0.03344
|
|
119 11D+1 0.00000 0.00000 0.00000 -0.01253 0.00000
|
|
120 11D-1 -0.01313 -0.00042 0.03086 0.00000 0.00547
|
|
121 11D+2 -0.00548 0.01787 -0.00145 0.00000 -0.00081
|
|
122 11D-2 0.00000 0.00000 0.00000 0.00873 0.00000
|
|
123 12D 0 -0.03413 -0.10848 0.00542 0.00000 0.03537
|
|
124 12D+1 0.00000 0.00000 0.00000 0.02408 0.00000
|
|
125 12D-1 -0.00564 0.07891 0.04456 0.00000 -0.10026
|
|
126 12D+2 -0.08374 -0.04822 -0.07984 0.00000 -0.07109
|
|
127 12D-2 0.00000 0.00000 0.00000 -0.11412 0.00000
|
|
128 13F 0 -0.02697 0.41263 -0.13658 0.00000 -0.38765
|
|
129 13F+1 0.00000 0.00000 0.00000 0.24087 0.00000
|
|
130 13F-1 -0.07739 0.29120 -0.05949 0.00000 0.09708
|
|
131 13F+2 -0.05019 -0.31320 -0.17046 0.00000 -0.08273
|
|
132 13F-2 0.00000 0.00000 0.00000 0.04512 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.16329 0.00000
|
|
134 13F-3 0.09840 -0.14265 -0.36776 0.00000 -0.17228
|
|
135 14F 0 0.00872 -0.19501 0.07449 0.00000 0.17609
|
|
136 14F+1 0.00000 0.00000 0.00000 -0.12502 0.00000
|
|
137 14F-1 0.04115 -0.10602 0.03708 0.00000 -0.07158
|
|
138 14F+2 0.00734 0.15465 0.08290 0.00000 0.01274
|
|
139 14F-2 0.00000 0.00000 0.00000 -0.03897 0.00000
|
|
140 14F+3 0.00000 0.00000 0.00000 -0.10853 0.00000
|
|
141 14F-3 -0.01872 0.06989 0.20089 0.00000 0.09095
|
|
142 15G 0 -0.11693 0.20991 -0.15154 0.00000 -0.17954
|
|
143 15G+1 0.00000 0.00000 0.00000 0.43811 0.00000
|
|
144 15G-1 -0.07779 -0.07535 0.10138 0.00000 0.25378
|
|
145 15G+2 0.13682 -0.02834 -0.05351 0.00000 -0.04194
|
|
146 15G-2 0.00000 0.00000 0.00000 0.12330 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 -0.22616 0.00000
|
|
148 15G-3 0.08043 0.14008 0.10016 0.00000 -0.14251
|
|
149 15G+4 0.02983 -0.00121 -0.39549 0.00000 0.02983
|
|
150 15G-4 0.00000 0.00000 0.00000 -0.29874 0.00000
|
|
151 3 H 1S -0.02307 -0.05441 -0.05332 0.02471 0.01426
|
|
152 2S 0.07588 0.13360 0.07612 0.01909 0.01102
|
|
153 3S -0.33231 -0.60353 -0.29336 -0.40986 -0.23663
|
|
154 4S -0.13651 -0.12013 -0.08991 -0.52862 -0.30520
|
|
155 5S -0.00514 0.02799 0.00257 0.03200 0.01848
|
|
156 6PX 0.00642 0.00947 -0.00087 0.00066 0.00333
|
|
157 6PY 0.00379 -0.00547 0.00050 -0.00333 0.00319
|
|
158 6PZ -0.00395 0.00130 0.00313 -0.00242 -0.00140
|
|
159 7PX -0.01190 -0.00614 0.01653 -0.02526 0.00447
|
|
160 7PY 0.01976 0.00355 -0.00954 -0.00447 0.03043
|
|
161 7PZ -0.00161 0.02677 0.00127 0.02258 0.01304
|
|
162 8PX 0.11218 0.11658 0.03884 0.19993 0.04488
|
|
163 8PY -0.11966 -0.06731 -0.02242 -0.04488 -0.14810
|
|
164 8PZ -0.02212 -0.17759 -0.05271 -0.16107 -0.09299
|
|
165 9PX -0.01768 -0.06980 0.02515 0.17962 0.08092
|
|
166 9PY -0.12678 0.04030 -0.01452 -0.08092 -0.08618
|
|
167 9PZ -0.01183 -0.25900 -0.05370 -0.12875 -0.07434
|
|
168 10D 0 0.00321 0.01198 -0.01854 0.04239 0.02447
|
|
169 10D+1 0.02245 0.02508 -0.03917 0.05181 0.01570
|
|
170 10D-1 0.01462 -0.01448 0.02261 -0.01570 -0.03367
|
|
171 10D+2 -0.00441 -0.00309 -0.01452 -0.01848 0.01189
|
|
172 10D-2 0.02664 0.00535 0.02516 0.00945 0.01848
|
|
173 11D 0 0.00640 0.00028 0.01192 -0.02896 -0.01672
|
|
174 11D+1 0.00230 -0.00037 0.02673 -0.00723 0.00306
|
|
175 11D-1 -0.00914 0.00021 -0.01543 -0.00306 0.01077
|
|
176 11D+2 -0.01137 -0.00894 0.00072 0.00343 -0.00675
|
|
177 11D-2 -0.00340 0.01548 -0.00125 0.00279 -0.00343
|
|
178 12D 0 0.01706 -0.10848 0.00542 -0.03063 -0.01768
|
|
179 12D+1 -0.01735 0.06834 0.03859 0.08122 0.03299
|
|
180 12D-1 -0.03569 -0.03946 -0.02228 -0.03299 -0.04313
|
|
181 12D+2 0.02701 0.02411 0.03992 -0.08020 0.06782
|
|
182 12D-2 0.06394 -0.04176 -0.06914 0.02479 0.08020
|
|
183 13F 0 0.01349 0.41263 -0.13658 0.33572 0.19383
|
|
184 13F+1 -0.17618 0.25219 -0.05152 -0.01260 -0.14634
|
|
185 13F-1 -0.38255 -0.14560 0.02974 0.14634 -0.15638
|
|
186 13F+2 -0.33433 0.15660 0.08523 -0.01629 -0.05452
|
|
187 13F-2 -0.16405 -0.27124 -0.14762 0.07333 0.01629
|
|
188 13F+3 -0.35583 0.00000 0.00000 -0.08164 0.14141
|
|
189 13F-3 -0.04920 -0.14265 -0.36776 0.14920 0.08614
|
|
190 14F 0 -0.00436 -0.19501 0.07449 -0.15250 -0.08805
|
|
191 14F+1 0.08006 -0.09181 0.03211 0.02243 0.08513
|
|
192 14F-1 0.17981 0.05301 -0.01854 -0.08513 0.07587
|
|
193 14F+2 0.15606 -0.07732 -0.04145 -0.01136 0.03242
|
|
194 14F-2 0.08587 0.13393 0.07179 -0.01930 0.01136
|
|
195 14F+3 0.15764 0.00000 0.00000 0.05426 -0.09399
|
|
196 14F-3 0.00936 0.06989 0.20089 -0.07877 -0.04548
|
|
197 15G 0 0.05846 0.20991 -0.15154 0.15548 0.08977
|
|
198 15G+1 -0.07754 -0.06525 0.08780 -0.08081 -0.29960
|
|
199 15G-1 -0.21209 0.03767 -0.05069 0.29960 -0.26514
|
|
200 15G+2 0.13916 0.01417 0.02675 0.03523 -0.10296
|
|
201 15G-2 0.00135 -0.02454 -0.04634 0.06228 -0.03523
|
|
202 15G+3 0.17925 0.00000 0.00000 0.11308 -0.19586
|
|
203 15G-3 -0.04022 0.14008 0.10016 0.12341 0.07125
|
|
204 15G+4 0.19730 0.00060 0.19775 0.14227 -0.21660
|
|
205 15G-4 -0.09669 0.00104 0.34251 -0.05231 0.14227
|
|
206 4 H 1S -0.02307 -0.05441 -0.05332 -0.02471 0.01426
|
|
207 2S 0.07588 0.13360 0.07612 -0.01909 0.01102
|
|
208 3S -0.33231 -0.60353 -0.29336 0.40986 -0.23663
|
|
209 4S -0.13651 -0.12013 -0.08991 0.52862 -0.30520
|
|
210 5S -0.00514 0.02799 0.00257 -0.03200 0.01848
|
|
211 6PX -0.00642 -0.00947 0.00087 0.00066 -0.00333
|
|
212 6PY 0.00379 -0.00547 0.00050 0.00333 0.00319
|
|
213 6PZ -0.00395 0.00130 0.00313 0.00242 -0.00140
|
|
214 7PX 0.01190 0.00614 -0.01653 -0.02526 -0.00447
|
|
215 7PY 0.01976 0.00355 -0.00954 0.00447 0.03043
|
|
216 7PZ -0.00161 0.02677 0.00127 -0.02258 0.01304
|
|
217 8PX -0.11218 -0.11658 -0.03884 0.19993 -0.04488
|
|
218 8PY -0.11966 -0.06731 -0.02242 0.04488 -0.14810
|
|
219 8PZ -0.02212 -0.17759 -0.05271 0.16107 -0.09299
|
|
220 9PX 0.01768 0.06980 -0.02515 0.17962 -0.08092
|
|
221 9PY -0.12678 0.04030 -0.01452 0.08092 -0.08618
|
|
222 9PZ -0.01183 -0.25900 -0.05370 0.12875 -0.07434
|
|
223 10D 0 0.00321 0.01198 -0.01854 -0.04239 0.02447
|
|
224 10D+1 -0.02245 -0.02508 0.03917 0.05181 -0.01570
|
|
225 10D-1 0.01462 -0.01448 0.02261 0.01570 -0.03367
|
|
226 10D+2 -0.00441 -0.00309 -0.01452 0.01848 0.01189
|
|
227 10D-2 -0.02664 -0.00535 -0.02516 0.00945 -0.01848
|
|
228 11D 0 0.00640 0.00028 0.01192 0.02896 -0.01672
|
|
229 11D+1 -0.00230 0.00037 -0.02673 -0.00723 -0.00306
|
|
230 11D-1 -0.00914 0.00021 -0.01543 0.00306 0.01077
|
|
231 11D+2 -0.01137 -0.00894 0.00072 -0.00343 -0.00675
|
|
232 11D-2 0.00340 -0.01548 0.00125 0.00279 0.00343
|
|
233 12D 0 0.01706 -0.10848 0.00542 0.03063 -0.01768
|
|
234 12D+1 0.01735 -0.06834 -0.03859 0.08122 -0.03299
|
|
235 12D-1 -0.03569 -0.03946 -0.02228 0.03299 -0.04313
|
|
236 12D+2 0.02701 0.02411 0.03992 0.08020 0.06782
|
|
237 12D-2 -0.06394 0.04176 0.06914 0.02479 -0.08020
|
|
238 13F 0 0.01349 0.41263 -0.13658 -0.33572 0.19383
|
|
239 13F+1 0.17618 -0.25219 0.05152 -0.01260 0.14634
|
|
240 13F-1 -0.38255 -0.14560 0.02974 -0.14634 -0.15638
|
|
241 13F+2 -0.33433 0.15660 0.08523 0.01629 -0.05452
|
|
242 13F-2 0.16405 0.27124 0.14762 0.07333 -0.01629
|
|
243 13F+3 0.35583 0.00000 0.00000 -0.08164 -0.14141
|
|
244 13F-3 -0.04920 -0.14265 -0.36776 -0.14920 0.08614
|
|
245 14F 0 -0.00436 -0.19501 0.07449 0.15250 -0.08805
|
|
246 14F+1 -0.08006 0.09181 -0.03211 0.02243 -0.08513
|
|
247 14F-1 0.17981 0.05301 -0.01854 0.08513 0.07587
|
|
248 14F+2 0.15606 -0.07732 -0.04145 0.01136 0.03242
|
|
249 14F-2 -0.08587 -0.13393 -0.07179 -0.01930 -0.01136
|
|
250 14F+3 -0.15764 0.00000 0.00000 0.05426 0.09399
|
|
251 14F-3 0.00936 0.06989 0.20089 0.07877 -0.04548
|
|
252 15G 0 0.05846 0.20991 -0.15154 -0.15548 0.08977
|
|
253 15G+1 0.07754 0.06525 -0.08780 -0.08081 0.29960
|
|
254 15G-1 -0.21209 0.03767 -0.05069 -0.29960 -0.26514
|
|
255 15G+2 0.13916 0.01417 0.02675 -0.03523 -0.10296
|
|
256 15G-2 -0.00135 0.02454 0.04634 0.06228 0.03523
|
|
257 15G+3 -0.17925 0.00000 0.00000 0.11308 0.19586
|
|
258 15G-3 -0.04022 0.14008 0.10016 -0.12341 0.07125
|
|
259 15G+4 0.19730 0.00060 0.19775 -0.14227 -0.21660
|
|
260 15G-4 0.09669 -0.00104 -0.34251 -0.05231 -0.14227
|
|
191 192 193 194 195
|
|
(A2)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 12.66559 12.68656 12.68656 12.68668 12.71256
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.00075 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00640 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.02456 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.05429 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.31227 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.94558 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.10952 0.00000
|
|
8 8PX 0.00000 0.00432 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00432 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.04614 0.00000
|
|
11 9PX 0.00000 -0.01918 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.01918 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.05138 0.00000
|
|
14 10PX 0.00000 -0.18674 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.18674 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.04334 0.00000
|
|
17 11PX 0.00000 0.38489 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.38489 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.14039 0.00000
|
|
20 12PX 0.00000 0.83293 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.83293 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.30943 0.00000
|
|
23 13PX 0.00000 0.01311 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.01311 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.01628 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.12186 0.00000
|
|
27 14D+1 0.00000 -0.26452 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.26452 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -0.31593 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.31593 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.04020 0.00000
|
|
32 15D+1 0.00000 -0.26776 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.26776 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.42919 0.00000 0.00000
|
|
35 15D-2 0.00000 -0.42919 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.01980 0.00000
|
|
37 16D+1 0.00000 -0.01804 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.01804 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.07192 0.00000 0.00000
|
|
40 16D-2 0.00000 0.07192 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.00090 0.00000
|
|
42 17D+1 0.00000 0.04584 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.04584 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00072 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.11633 0.00000
|
|
47 18F+1 0.00000 -0.01313 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.01313 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.18211 0.00000 0.00000
|
|
50 18F-2 0.00000 0.18211 0.00000 0.00000 0.00000
|
|
51 18F+3 0.08578 0.00000 0.00000 0.00000 -0.17370
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.09115 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.10173 0.00000
|
|
54 19F+1 0.00000 -0.09277 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.09277 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.21149 0.00000 0.00000
|
|
57 19F-2 0.00000 0.21149 0.00000 0.00000 0.00000
|
|
58 19F+3 0.26451 0.00000 0.00000 0.00000 -0.41832
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00200 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.02536 0.00000
|
|
61 20F+1 0.00000 0.05158 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.05158 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.01859 0.00000 0.00000
|
|
64 20F-2 0.00000 0.01859 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.08132 0.00000 0.00000 0.00000 0.10897
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.03401 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.09480 0.00000
|
|
68 21G+1 0.00000 0.11203 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.11203 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.08454 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.08454 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.12915 0.00000 0.00000 0.00000 0.27932
|
|
73 21G-3 0.00000 0.00000 0.00000 0.05804 0.00000
|
|
74 21G+4 0.00000 0.00000 0.05101 0.00000 0.00000
|
|
75 21G-4 0.00000 -0.05101 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.05598 0.00000
|
|
77 22G+1 0.00000 -0.00413 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.00413 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.01011 0.00000 0.00000
|
|
80 22G-2 0.00000 0.01011 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00307 0.00000 0.00000 0.00000 -0.00699
|
|
82 22G-3 0.00000 0.00000 0.00000 0.01903 0.00000
|
|
83 22G+4 0.00000 0.00000 0.02233 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.02233 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
86 23H+1 0.00000 -0.01973 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.01973 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.02816 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.02816 0.00000 0.00000 0.00000
|
|
90 23H+3 0.07186 0.00000 0.00000 0.00000 -0.08798
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.00732 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.01882 0.00000 0.00000
|
|
93 23H-4 0.00000 0.01882 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.03027 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.03027 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 -0.00177 -0.04647 0.00000
|
|
97 2S 0.00000 0.00000 0.09385 0.09574 0.00000
|
|
98 3S 0.00000 0.00000 -0.64766 -0.29213 0.00000
|
|
99 4S 0.00000 0.00000 -0.69605 -0.17042 0.00000
|
|
100 5S 0.00000 0.00000 0.03772 -0.00475 0.00000
|
|
101 6PX -0.00427 -0.00268 0.00000 0.00000 0.01179
|
|
102 6PY 0.00000 0.00000 0.01211 0.00574 0.00000
|
|
103 6PZ 0.00000 0.00000 -0.00296 -0.00189 0.00000
|
|
104 7PX -0.02055 -0.01796 0.00000 0.00000 0.04353
|
|
105 7PY 0.00000 0.00000 -0.02885 -0.00973 0.00000
|
|
106 7PZ 0.00000 0.00000 0.03694 0.00717 0.00000
|
|
107 8PX 0.11851 0.07309 0.00000 0.00000 -0.22891
|
|
108 8PY 0.00000 0.00000 0.24291 0.07994 0.00000
|
|
109 8PZ 0.00000 0.00000 -0.24524 -0.04745 0.00000
|
|
110 9PX 0.10041 0.05286 0.00000 0.00000 -0.18250
|
|
111 9PY 0.00000 0.00000 0.17742 0.04454 0.00000
|
|
112 9PZ 0.00000 0.00000 -0.23896 -0.09921 0.00000
|
|
113 10D 0 0.00000 0.00000 0.01586 -0.03036 0.00000
|
|
114 10D+1 -0.04273 -0.00118 0.00000 0.00000 0.01750
|
|
115 10D-1 0.00000 0.00000 0.04892 -0.00777 0.00000
|
|
116 10D+2 0.00000 0.00000 0.07188 0.03006 0.00000
|
|
117 10D-2 0.01557 -0.01977 0.00000 0.00000 0.01261
|
|
118 11D 0 0.00000 0.00000 -0.01157 0.01922 0.00000
|
|
119 11D+1 0.02740 0.00407 0.00000 0.00000 -0.01217
|
|
120 11D-1 0.00000 0.00000 0.00718 0.00894 0.00000
|
|
121 11D+2 0.00000 0.00000 -0.01856 -0.00685 0.00000
|
|
122 11D-2 -0.02426 0.00879 0.00000 0.00000 0.00861
|
|
123 12D 0 0.00000 0.00000 -0.06029 0.00966 0.00000
|
|
124 12D+1 0.07231 -0.00571 0.00000 0.00000 -0.13212
|
|
125 12D-1 0.00000 0.00000 0.13144 0.04115 0.00000
|
|
126 12D+2 0.00000 0.00000 0.02276 -0.01631 0.00000
|
|
127 12D-2 -0.07792 -0.06668 0.00000 0.00000 0.15604
|
|
128 13F 0 0.00000 0.00000 -0.13689 -0.11621 0.00000
|
|
129 13F+1 -0.37781 0.24432 0.00000 0.00000 0.42750
|
|
130 13F-1 0.00000 0.00000 -0.07054 0.12271 0.00000
|
|
131 13F+2 0.00000 0.00000 0.28543 0.00807 0.00000
|
|
132 13F-2 0.00202 0.06921 0.00000 0.00000 0.12122
|
|
133 13F+3 0.06369 0.05709 0.00000 0.00000 -0.14433
|
|
134 13F-3 0.00000 0.00000 -0.07028 -0.11249 0.00000
|
|
135 14F 0 0.00000 0.00000 0.07534 0.06263 0.00000
|
|
136 14F+1 0.17786 -0.12193 0.00000 0.00000 -0.20663
|
|
137 14F-1 0.00000 0.00000 0.06499 -0.05587 0.00000
|
|
138 14F+2 0.00000 0.00000 -0.10495 0.00481 0.00000
|
|
139 14F-2 -0.02286 -0.03361 0.00000 0.00000 -0.01965
|
|
140 14F+3 -0.04656 -0.04548 0.00000 0.00000 0.09837
|
|
141 14F-3 0.00000 0.00000 0.02628 0.06013 0.00000
|
|
142 15G 0 0.00000 0.00000 -0.26785 0.20879 0.00000
|
|
143 15G+1 0.21149 -0.12144 0.00000 0.00000 0.20847
|
|
144 15G-1 0.00000 0.00000 -0.19967 0.28555 0.00000
|
|
145 15G+2 0.00000 0.00000 0.40160 -0.34077 0.00000
|
|
146 15G-2 0.40104 -0.21750 0.00000 0.00000 0.05721
|
|
147 15G+3 -0.15663 0.11418 0.00000 0.00000 -0.28492
|
|
148 15G-3 0.00000 0.00000 0.28808 -0.24046 0.00000
|
|
149 15G+4 0.00000 0.00000 -0.32800 0.06647 0.00000
|
|
150 15G-4 -0.02793 -0.02449 0.00000 0.00000 -0.23327
|
|
151 3 H 1S 0.00000 -0.00153 0.00088 -0.04647 0.00000
|
|
152 2S 0.00000 0.08128 -0.04693 0.09574 0.00000
|
|
153 3S 0.00000 -0.56089 0.32383 -0.29213 0.00000
|
|
154 4S 0.00000 -0.60279 0.34802 -0.17042 0.00000
|
|
155 5S 0.00000 0.03266 -0.01886 -0.00475 0.00000
|
|
156 6PX 0.00214 0.00842 -0.00640 0.00497 -0.00589
|
|
157 6PY 0.00370 -0.00640 0.00102 -0.00287 -0.01021
|
|
158 6PZ 0.00000 -0.00256 0.00148 -0.00189 0.00000
|
|
159 7PX 0.01028 -0.02612 0.00471 -0.00843 -0.02177
|
|
160 7PY 0.01780 0.00471 -0.02068 0.00487 -0.03770
|
|
161 7PZ 0.00000 0.03199 -0.01847 0.00717 0.00000
|
|
162 8PX -0.05926 0.20045 -0.07353 0.06923 0.11446
|
|
163 8PY -0.10264 -0.07353 0.11554 -0.03997 0.19824
|
|
164 8PZ 0.00000 -0.21238 0.12262 -0.04745 0.00000
|
|
165 9PX -0.05021 0.14628 -0.05394 0.03857 0.09125
|
|
166 9PY -0.08696 -0.05394 0.08400 -0.02227 0.15805
|
|
167 9PZ 0.00000 -0.20695 0.11948 -0.09921 0.00000
|
|
168 10D 0 0.00000 0.01374 -0.00793 -0.03036 0.00000
|
|
169 10D+1 0.02136 0.03640 -0.02169 -0.00673 -0.00875
|
|
170 10D-1 0.03700 -0.02169 0.01135 0.00389 -0.01516
|
|
171 10D+2 -0.01348 -0.03969 0.00315 -0.01503 -0.01092
|
|
172 10D-2 -0.00778 0.04897 -0.03969 0.02603 -0.00631
|
|
173 11D 0 0.00000 -0.01002 0.00579 0.01922 0.00000
|
|
174 11D+1 -0.01370 0.00640 -0.00135 0.00774 0.00608
|
|
175 11D-1 -0.02373 -0.00135 0.00485 -0.00447 0.01054
|
|
176 11D+2 0.02101 0.01184 0.00195 0.00342 -0.00746
|
|
177 11D-2 0.01213 -0.01172 0.01184 -0.00593 -0.00431
|
|
178 12D 0 0.00000 -0.05222 0.03015 0.00966 0.00000
|
|
179 12D+1 -0.03615 0.09716 -0.05939 0.03563 0.06606
|
|
180 12D-1 -0.06262 -0.05939 0.02858 -0.02057 0.11442
|
|
181 12D+2 0.06748 -0.03873 -0.04432 0.00816 -0.13514
|
|
182 12D-2 0.03896 0.00040 -0.03873 -0.01413 -0.07802
|
|
183 13F 0 0.00000 -0.11855 0.06845 -0.11621 0.00000
|
|
184 13F+1 0.18890 0.00818 0.13634 0.10627 -0.21375
|
|
185 13F-1 0.32719 0.13634 0.16560 -0.06135 -0.37023
|
|
186 13F+2 -0.00175 -0.09363 0.12327 -0.00404 -0.10498
|
|
187 13F-2 -0.00101 0.23138 -0.09363 0.00699 -0.06061
|
|
188 13F+3 0.06369 -0.02854 -0.04944 0.00000 -0.14433
|
|
189 13F-3 0.00000 -0.06086 0.03514 -0.11249 0.00000
|
|
190 14F 0 0.00000 0.06525 -0.03767 0.06263 0.00000
|
|
191 14F+1 -0.08893 0.01826 -0.08094 -0.04839 0.10331
|
|
192 14F-1 -0.15403 -0.08094 -0.07520 0.02794 0.17895
|
|
193 14F+2 0.01979 0.03089 -0.05145 -0.00241 0.01701
|
|
194 14F-2 0.01143 -0.08712 0.03089 0.00417 0.00982
|
|
195 14F+3 -0.04656 0.02274 0.03939 0.00000 0.09837
|
|
196 14F-3 0.00000 0.02276 -0.01314 0.06013 0.00000
|
|
197 15G 0 0.00000 -0.23196 0.13392 0.20879 0.00000
|
|
198 15G+1 -0.10574 -0.18011 0.03388 0.24729 -0.10424
|
|
199 15G-1 -0.18315 0.03388 -0.14099 -0.14277 -0.18054
|
|
200 15G+2 -0.34731 -0.26808 -0.06273 0.17038 -0.04954
|
|
201 15G-2 -0.20052 0.24683 -0.26808 -0.29511 -0.02860
|
|
202 15G+3 -0.15663 -0.05709 -0.09888 0.00000 -0.28492
|
|
203 15G-3 0.00000 0.24949 -0.14404 -0.24046 0.00000
|
|
204 15G+4 -0.02419 0.15264 -0.06363 -0.03323 -0.20201
|
|
205 15G-4 0.01397 0.23988 -0.15264 -0.05756 0.11663
|
|
206 4 H 1S 0.00000 0.00153 0.00088 -0.04647 0.00000
|
|
207 2S 0.00000 -0.08128 -0.04693 0.09574 0.00000
|
|
208 3S 0.00000 0.56089 0.32383 -0.29213 0.00000
|
|
209 4S 0.00000 0.60279 0.34802 -0.17042 0.00000
|
|
210 5S 0.00000 -0.03266 -0.01886 -0.00475 0.00000
|
|
211 6PX 0.00214 0.00842 0.00640 -0.00497 -0.00589
|
|
212 6PY -0.00370 0.00640 0.00102 -0.00287 0.01021
|
|
213 6PZ 0.00000 0.00256 0.00148 -0.00189 0.00000
|
|
214 7PX 0.01028 -0.02612 -0.00471 0.00843 -0.02177
|
|
215 7PY -0.01780 -0.00471 -0.02068 0.00487 0.03770
|
|
216 7PZ 0.00000 -0.03199 -0.01847 0.00717 0.00000
|
|
217 8PX -0.05926 0.20045 0.07353 -0.06923 0.11446
|
|
218 8PY 0.10264 0.07353 0.11554 -0.03997 -0.19824
|
|
219 8PZ 0.00000 0.21238 0.12262 -0.04745 0.00000
|
|
220 9PX -0.05021 0.14628 0.05394 -0.03857 0.09125
|
|
221 9PY 0.08696 0.05394 0.08400 -0.02227 -0.15805
|
|
222 9PZ 0.00000 0.20695 0.11948 -0.09921 0.00000
|
|
223 10D 0 0.00000 -0.01374 -0.00793 -0.03036 0.00000
|
|
224 10D+1 0.02136 0.03640 0.02169 0.00673 -0.00875
|
|
225 10D-1 -0.03700 0.02169 0.01135 0.00389 0.01516
|
|
226 10D+2 0.01348 0.03969 0.00315 -0.01503 0.01092
|
|
227 10D-2 -0.00778 0.04897 0.03969 -0.02603 -0.00631
|
|
228 11D 0 0.00000 0.01002 0.00579 0.01922 0.00000
|
|
229 11D+1 -0.01370 0.00640 0.00135 -0.00774 0.00608
|
|
230 11D-1 0.02373 0.00135 0.00485 -0.00447 -0.01054
|
|
231 11D+2 -0.02101 -0.01184 0.00195 0.00342 0.00746
|
|
232 11D-2 0.01213 -0.01172 -0.01184 0.00593 -0.00431
|
|
233 12D 0 0.00000 0.05222 0.03015 0.00966 0.00000
|
|
234 12D+1 -0.03615 0.09716 0.05939 -0.03563 0.06606
|
|
235 12D-1 0.06262 0.05939 0.02858 -0.02057 -0.11442
|
|
236 12D+2 -0.06748 0.03873 -0.04432 0.00816 0.13514
|
|
237 12D-2 0.03896 0.00040 0.03873 0.01413 -0.07802
|
|
238 13F 0 0.00000 0.11855 0.06845 -0.11621 0.00000
|
|
239 13F+1 0.18890 0.00818 -0.13634 -0.10627 -0.21375
|
|
240 13F-1 -0.32719 -0.13634 0.16560 -0.06135 0.37023
|
|
241 13F+2 0.00175 0.09363 0.12327 -0.00404 0.10498
|
|
242 13F-2 -0.00101 0.23138 0.09363 -0.00699 -0.06061
|
|
243 13F+3 0.06369 -0.02854 0.04944 0.00000 -0.14433
|
|
244 13F-3 0.00000 0.06086 0.03514 -0.11249 0.00000
|
|
245 14F 0 0.00000 -0.06525 -0.03767 0.06263 0.00000
|
|
246 14F+1 -0.08893 0.01826 0.08094 0.04839 0.10331
|
|
247 14F-1 0.15403 0.08094 -0.07520 0.02794 -0.17895
|
|
248 14F+2 -0.01979 -0.03089 -0.05145 -0.00241 -0.01701
|
|
249 14F-2 0.01143 -0.08712 -0.03089 -0.00417 0.00982
|
|
250 14F+3 -0.04656 0.02274 -0.03939 0.00000 0.09837
|
|
251 14F-3 0.00000 -0.02276 -0.01314 0.06013 0.00000
|
|
252 15G 0 0.00000 0.23196 0.13392 0.20879 0.00000
|
|
253 15G+1 -0.10574 -0.18011 -0.03388 -0.24729 -0.10424
|
|
254 15G-1 0.18315 -0.03388 -0.14099 -0.14277 0.18054
|
|
255 15G+2 0.34731 0.26808 -0.06273 0.17038 0.04954
|
|
256 15G-2 -0.20052 0.24683 0.26808 0.29511 -0.02860
|
|
257 15G+3 -0.15663 -0.05709 0.09888 0.00000 -0.28492
|
|
258 15G-3 0.00000 -0.24949 -0.14404 -0.24046 0.00000
|
|
259 15G+4 0.02419 -0.15264 -0.06363 -0.03323 0.20201
|
|
260 15G-4 0.01397 0.23988 0.15264 0.05756 0.11663
|
|
196 197 198 199 200
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 12.72150 12.72150 12.74545 12.74545 12.77886
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.06144 0.00000 0.02414 0.00000 -0.01209
|
|
9 8PY 0.00000 0.06144 0.00000 0.02414 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.08238 0.00000 0.03247 0.00000 -0.00964
|
|
12 9PY 0.00000 0.08238 0.00000 0.03247 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.05667 0.00000 0.02830 0.00000 0.03778
|
|
15 10PY 0.00000 0.05667 0.00000 0.02830 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX -0.02419 0.00000 -0.05735 0.00000 -0.10393
|
|
18 11PY 0.00000 -0.02419 0.00000 -0.05735 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX -0.27486 0.00000 0.13849 0.00000 -0.42630
|
|
21 12PY 0.00000 -0.27486 0.00000 0.13849 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00903 0.00000 0.00414 0.00000 0.00428
|
|
24 13PY 0.00000 0.00903 0.00000 0.00414 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.06875 0.00000 -0.07574 0.00000 0.14644
|
|
28 14D-1 0.00000 -0.06875 0.00000 -0.07574 0.00000
|
|
29 14D+2 0.00000 0.28216 0.00000 0.07507 0.00000
|
|
30 14D-2 0.28216 0.00000 0.07507 0.00000 -0.07766
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -0.41164 0.00000 0.04864 0.00000 -0.12544
|
|
33 15D-1 0.00000 -0.41164 0.00000 0.04864 0.00000
|
|
34 15D+2 0.00000 0.18417 0.00000 -0.13239 0.00000
|
|
35 15D-2 0.18417 0.00000 -0.13239 0.00000 0.44256
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.21288 0.00000 0.00214 0.00000 0.09789
|
|
38 16D-1 0.00000 0.21288 0.00000 0.00214 0.00000
|
|
39 16D+2 0.00000 -0.02224 0.00000 0.08628 0.00000
|
|
40 16D-2 -0.02224 0.00000 0.08628 0.00000 -0.19237
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.10174 0.00000 -0.00460 0.00000 -0.06726
|
|
43 17D-1 0.00000 -0.10174 0.00000 -0.00460 0.00000
|
|
44 17D+2 0.00000 -0.01537 0.00000 -0.05174 0.00000
|
|
45 17D-2 -0.01537 0.00000 -0.05174 0.00000 0.11227
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.19251 0.00000 0.03517 0.00000 -0.06036
|
|
48 18F-1 0.00000 0.19251 0.00000 0.03517 0.00000
|
|
49 18F+2 0.00000 -0.12970 0.00000 -0.06264 0.00000
|
|
50 18F-2 -0.12970 0.00000 -0.06264 0.00000 0.12262
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.48493 0.00000 -0.05262 0.00000 0.31782
|
|
55 19F-1 0.00000 0.48493 0.00000 -0.05262 0.00000
|
|
56 19F+2 0.00000 0.02891 0.00000 0.05820 0.00000
|
|
57 19F-2 0.02891 0.00000 0.05820 0.00000 -0.18555
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.13022 0.00000 0.01184 0.00000 -0.12186
|
|
62 20F-1 0.00000 -0.13022 0.00000 0.01184 0.00000
|
|
63 20F+2 0.00000 -0.02928 0.00000 -0.03748 0.00000
|
|
64 20F-2 -0.02928 0.00000 -0.03748 0.00000 0.07555
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.27946 0.00000 -0.02546 0.00000 -0.11519
|
|
69 21G-1 0.00000 -0.27946 0.00000 -0.02546 0.00000
|
|
70 21G+2 0.00000 -0.05294 0.00000 0.02340 0.00000
|
|
71 21G-2 -0.05294 0.00000 0.02340 0.00000 -0.08881
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.06116 0.00000 0.07656 0.00000
|
|
75 21G-4 0.06116 0.00000 -0.07656 0.00000 0.10725
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.06333 0.00000 0.03291 0.00000 0.04692
|
|
78 22G-1 0.00000 0.06333 0.00000 0.03291 0.00000
|
|
79 22G+2 0.00000 -0.04763 0.00000 -0.00001 0.00000
|
|
80 22G-2 -0.04763 0.00000 -0.00001 0.00000 0.00645
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.01463 0.00000 -0.03809 0.00000
|
|
84 22G-4 -0.01463 0.00000 0.03809 0.00000 -0.02024
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.02573 0.00000 -0.05729 0.00000 0.03741
|
|
87 23H-1 0.00000 -0.02573 0.00000 -0.05729 0.00000
|
|
88 23H+2 0.00000 0.10922 0.00000 -0.00731 0.00000
|
|
89 23H-2 0.10922 0.00000 -0.00731 0.00000 0.02034
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.02273 0.00000 0.01487 0.00000
|
|
93 23H-4 -0.02273 0.00000 -0.01487 0.00000 -0.04234
|
|
94 23H+5 0.01362 0.00000 0.04140 0.00000 -0.02517
|
|
95 23H-5 0.00000 -0.01362 0.00000 -0.04140 0.00000
|
|
96 2 H 1S 0.00000 -0.10348 0.00000 -0.03211 0.00000
|
|
97 2S 0.00000 0.18075 0.00000 0.03734 0.00000
|
|
98 3S 0.00000 -0.24466 0.00000 -0.04939 0.00000
|
|
99 4S 0.00000 0.40093 0.00000 -0.01873 0.00000
|
|
100 5S 0.00000 -0.07800 0.00000 -0.01274 0.00000
|
|
101 6PX 0.00266 0.00000 0.00021 0.00000 0.01216
|
|
102 6PY 0.00000 -0.00857 0.00000 -0.00195 0.00000
|
|
103 6PZ 0.00000 -0.01126 0.00000 0.00428 0.00000
|
|
104 7PX 0.02240 0.00000 -0.00596 0.00000 0.00864
|
|
105 7PY 0.00000 -0.03642 0.00000 0.01875 0.00000
|
|
106 7PZ 0.00000 -0.06030 0.00000 0.00298 0.00000
|
|
107 8PX -0.05942 0.00000 0.00963 0.00000 -0.01449
|
|
108 8PY 0.00000 0.24929 0.00000 -0.03226 0.00000
|
|
109 8PZ 0.00000 0.26315 0.00000 -0.03163 0.00000
|
|
110 9PX -0.13940 0.00000 -0.07878 0.00000 0.06173
|
|
111 9PY 0.00000 0.06571 0.00000 0.02734 0.00000
|
|
112 9PZ 0.00000 0.30606 0.00000 0.00329 0.00000
|
|
113 10D 0 0.00000 -0.02272 0.00000 0.06711 0.00000
|
|
114 10D+1 -0.09172 0.00000 -0.01379 0.00000 0.07459
|
|
115 10D-1 0.00000 -0.07064 0.00000 0.06089 0.00000
|
|
116 10D+2 0.00000 -0.03508 0.00000 -0.14984 0.00000
|
|
117 10D-2 0.00147 0.00000 -0.00764 0.00000 -0.10740
|
|
118 11D 0 0.00000 0.04121 0.00000 -0.03564 0.00000
|
|
119 11D+1 0.04762 0.00000 0.00682 0.00000 -0.03591
|
|
120 11D-1 0.00000 0.04384 0.00000 -0.03272 0.00000
|
|
121 11D+2 0.00000 0.04755 0.00000 0.08750 0.00000
|
|
122 11D-2 -0.00978 0.00000 0.00027 0.00000 0.05888
|
|
123 12D 0 0.00000 0.22054 0.00000 -0.03445 0.00000
|
|
124 12D+1 0.03782 0.00000 0.00090 0.00000 -0.01834
|
|
125 12D-1 0.00000 -0.16060 0.00000 -0.00138 0.00000
|
|
126 12D+2 0.00000 0.14049 0.00000 -0.01787 0.00000
|
|
127 12D-2 0.11679 0.00000 0.00187 0.00000 0.05797
|
|
128 13F 0 0.00000 0.09144 0.00000 0.44492 0.00000
|
|
129 13F+1 -0.23865 0.00000 -0.07915 0.00000 -0.01405
|
|
130 13F-1 0.00000 0.20531 0.00000 -0.09325 0.00000
|
|
131 13F+2 0.00000 -0.29095 0.00000 -0.00320 0.00000
|
|
132 13F-2 0.31971 0.00000 0.04687 0.00000 -0.33703
|
|
133 13F+3 -0.27594 0.00000 0.10777 0.00000 -0.20099
|
|
134 13F-3 0.00000 0.06595 0.00000 0.49526 0.00000
|
|
135 14F 0 0.00000 -0.03893 0.00000 -0.21357 0.00000
|
|
136 14F+1 0.12455 0.00000 0.03297 0.00000 0.01413
|
|
137 14F-1 0.00000 -0.17110 0.00000 0.05042 0.00000
|
|
138 14F+2 0.00000 0.12341 0.00000 -0.00024 0.00000
|
|
139 14F-2 -0.15388 0.00000 -0.02839 0.00000 0.17114
|
|
140 14F+3 0.16193 0.00000 -0.05719 0.00000 0.12149
|
|
141 14F-3 0.00000 -0.06214 0.00000 -0.22254 0.00000
|
|
142 15G 0 0.00000 -0.27805 0.00000 0.09534 0.00000
|
|
143 15G+1 0.09930 0.00000 -0.21785 0.00000 0.09708
|
|
144 15G-1 0.00000 -0.11081 0.00000 -0.17258 0.00000
|
|
145 15G+2 0.00000 0.27253 0.00000 -0.01623 0.00000
|
|
146 15G-2 0.37267 0.00000 -0.20415 0.00000 0.04937
|
|
147 15G+3 -0.02058 0.00000 0.34712 0.00000 -0.21181
|
|
148 15G-3 0.00000 0.20686 0.00000 0.09596 0.00000
|
|
149 15G+4 0.00000 0.14928 0.00000 0.19507 0.00000
|
|
150 15G-4 0.14982 0.00000 0.18115 0.00000 0.30213
|
|
151 3 H 1S -0.08962 0.05174 -0.02781 0.01606 0.01760
|
|
152 2S 0.15654 -0.09038 0.03234 -0.01867 -0.02270
|
|
153 3S -0.21188 0.12233 -0.04277 0.02469 0.07954
|
|
154 4S 0.34722 -0.20047 -0.01622 0.00937 0.29833
|
|
155 5S -0.06755 0.03900 -0.01103 0.00637 -0.01316
|
|
156 6PX -0.00576 0.00486 -0.00141 0.00094 -0.00072
|
|
157 6PY 0.00486 -0.00014 0.00094 -0.00033 0.00744
|
|
158 6PZ -0.00975 0.00563 0.00371 -0.00214 -0.01568
|
|
159 7PX -0.02172 0.02547 0.01257 -0.01070 -0.01790
|
|
160 7PY 0.02547 0.00769 -0.01070 0.00022 0.01532
|
|
161 7PZ -0.05222 0.03015 0.00258 -0.00149 -0.02184
|
|
162 8PX 0.17211 -0.13367 -0.02179 0.01814 0.04209
|
|
163 8PY -0.13367 0.01776 0.01814 -0.00084 -0.03266
|
|
164 8PZ 0.22790 -0.13158 -0.02740 0.01582 0.16728
|
|
165 9PX 0.01443 -0.08881 0.00081 -0.04595 -0.08146
|
|
166 9PY -0.08881 -0.08812 -0.04595 -0.05225 0.08267
|
|
167 9PZ 0.26506 -0.15303 0.00285 -0.00165 0.14652
|
|
168 10D 0 -0.01968 0.01136 0.05812 -0.03356 -0.03886
|
|
169 10D+1 -0.07591 -0.00913 0.04222 -0.03234 0.10119
|
|
170 10D-1 -0.00913 -0.08645 -0.03234 0.00488 -0.01536
|
|
171 10D+2 0.01582 -0.00767 0.06157 -0.04319 -0.00546
|
|
172 10D-2 -0.02594 0.01582 -0.11429 0.06157 -0.09794
|
|
173 11D 0 0.03569 -0.02061 -0.03087 0.01782 0.03017
|
|
174 11D+1 0.04478 0.00164 -0.02284 0.01712 -0.06418
|
|
175 11D-1 0.00164 0.04668 0.01712 -0.00307 0.01632
|
|
176 11D+2 -0.02483 0.00455 -0.03777 0.02208 -0.00021
|
|
177 11D-2 0.03322 -0.02483 0.06569 -0.03777 0.05924
|
|
178 12D 0 0.19099 -0.11027 -0.02983 0.01722 0.11417
|
|
179 12D+1 -0.11100 0.08592 -0.00081 0.00099 -0.08859
|
|
180 12D-1 0.08592 -0.01179 0.00099 0.00033 0.04056
|
|
181 12D+2 -0.01026 0.12271 0.00854 -0.00307 0.00346
|
|
182 12D-2 0.13457 -0.01026 -0.01293 0.00854 0.05197
|
|
183 13F 0 0.07919 -0.04572 0.38531 -0.22246 -0.14326
|
|
184 13F+1 0.09432 -0.19224 -0.08973 0.00610 0.18898
|
|
185 13F-1 -0.19224 -0.12766 0.00610 -0.08268 -0.11722
|
|
186 13F+2 0.26442 0.16704 0.02168 0.03435 -0.28907
|
|
187 13F-2 -0.13829 0.26442 0.00932 0.02168 0.16365
|
|
188 13F+3 0.13797 0.23897 -0.05388 -0.09333 0.10049
|
|
189 13F-3 0.05711 -0.03298 0.42890 -0.24763 0.38299
|
|
190 14F 0 -0.03372 0.01947 -0.18496 0.10679 0.07740
|
|
191 14F+1 -0.09719 0.12802 0.04606 -0.00756 -0.11752
|
|
192 14F-1 0.12802 0.05063 -0.00756 0.03733 0.07601
|
|
193 14F+2 -0.12007 -0.08456 -0.01219 -0.02135 0.14741
|
|
194 14F-2 0.05409 -0.12007 -0.00728 -0.01219 -0.08419
|
|
195 14F+3 -0.08096 -0.14023 0.02859 0.04952 -0.06074
|
|
196 14F-3 -0.05382 0.03107 -0.19272 0.11127 -0.19696
|
|
197 15G 0 -0.24080 0.13903 0.08257 -0.04767 0.17558
|
|
198 15G+1 -0.05828 0.09098 -0.18390 -0.01960 0.16810
|
|
199 15G-1 0.09098 0.04678 -0.01960 -0.20653 -0.04100
|
|
200 15G+2 0.04336 0.34764 -0.08137 -0.15717 -0.05134
|
|
201 15G-2 0.29757 0.04336 -0.06321 -0.08137 0.13829
|
|
202 15G+3 0.01029 0.01782 -0.17356 -0.30061 0.10590
|
|
203 15G-3 0.17915 -0.10343 0.08310 -0.04798 0.10621
|
|
204 15G+4 -0.12951 -0.07504 -0.16291 -0.08709 -0.10058
|
|
205 15G-4 -0.07450 0.12951 -0.10102 0.16291 0.12791
|
|
206 4 H 1S 0.08962 0.05174 0.02781 0.01606 -0.01760
|
|
207 2S -0.15654 -0.09038 -0.03234 -0.01867 0.02270
|
|
208 3S 0.21188 0.12233 0.04277 0.02469 -0.07954
|
|
209 4S -0.34722 -0.20047 0.01622 0.00937 -0.29833
|
|
210 5S 0.06755 0.03900 0.01103 0.00637 0.01316
|
|
211 6PX -0.00576 -0.00486 -0.00141 -0.00094 -0.00072
|
|
212 6PY -0.00486 -0.00014 -0.00094 -0.00033 -0.00744
|
|
213 6PZ 0.00975 0.00563 -0.00371 -0.00214 0.01568
|
|
214 7PX -0.02172 -0.02547 0.01257 0.01070 -0.01790
|
|
215 7PY -0.02547 0.00769 0.01070 0.00022 -0.01532
|
|
216 7PZ 0.05222 0.03015 -0.00258 -0.00149 0.02184
|
|
217 8PX 0.17211 0.13367 -0.02179 -0.01814 0.04209
|
|
218 8PY 0.13367 0.01776 -0.01814 -0.00084 0.03266
|
|
219 8PZ -0.22790 -0.13158 0.02740 0.01582 -0.16728
|
|
220 9PX 0.01443 0.08881 0.00081 0.04595 -0.08146
|
|
221 9PY 0.08881 -0.08812 0.04595 -0.05225 -0.08267
|
|
222 9PZ -0.26506 -0.15303 -0.00285 -0.00165 -0.14652
|
|
223 10D 0 0.01968 0.01136 -0.05812 -0.03356 0.03886
|
|
224 10D+1 -0.07591 0.00913 0.04222 0.03234 0.10119
|
|
225 10D-1 0.00913 -0.08645 0.03234 0.00488 0.01536
|
|
226 10D+2 -0.01582 -0.00767 -0.06157 -0.04319 0.00546
|
|
227 10D-2 -0.02594 -0.01582 -0.11429 -0.06157 -0.09794
|
|
228 11D 0 -0.03569 -0.02061 0.03087 0.01782 -0.03017
|
|
229 11D+1 0.04478 -0.00164 -0.02284 -0.01712 -0.06418
|
|
230 11D-1 -0.00164 0.04668 -0.01712 -0.00307 -0.01632
|
|
231 11D+2 0.02483 0.00455 0.03777 0.02208 0.00021
|
|
232 11D-2 0.03322 0.02483 0.06569 0.03777 0.05924
|
|
233 12D 0 -0.19099 -0.11027 0.02983 0.01722 -0.11417
|
|
234 12D+1 -0.11100 -0.08592 -0.00081 -0.00099 -0.08859
|
|
235 12D-1 -0.08592 -0.01179 -0.00099 0.00033 -0.04056
|
|
236 12D+2 0.01026 0.12271 -0.00854 -0.00307 -0.00346
|
|
237 12D-2 0.13457 0.01026 -0.01293 -0.00854 0.05197
|
|
238 13F 0 -0.07919 -0.04572 -0.38531 -0.22246 0.14326
|
|
239 13F+1 0.09432 0.19224 -0.08973 -0.00610 0.18898
|
|
240 13F-1 0.19224 -0.12766 -0.00610 -0.08268 0.11722
|
|
241 13F+2 -0.26442 0.16704 -0.02168 0.03435 0.28907
|
|
242 13F-2 -0.13829 -0.26442 0.00932 -0.02168 0.16365
|
|
243 13F+3 0.13797 -0.23897 -0.05388 0.09333 0.10049
|
|
244 13F-3 -0.05711 -0.03298 -0.42890 -0.24763 -0.38299
|
|
245 14F 0 0.03372 0.01947 0.18496 0.10679 -0.07740
|
|
246 14F+1 -0.09719 -0.12802 0.04606 0.00756 -0.11752
|
|
247 14F-1 -0.12802 0.05063 0.00756 0.03733 -0.07601
|
|
248 14F+2 0.12007 -0.08456 0.01219 -0.02135 -0.14741
|
|
249 14F-2 0.05409 0.12007 -0.00728 0.01219 -0.08419
|
|
250 14F+3 -0.08096 0.14023 0.02859 -0.04952 -0.06074
|
|
251 14F-3 0.05382 0.03107 0.19272 0.11127 0.19696
|
|
252 15G 0 0.24080 0.13903 -0.08257 -0.04767 -0.17558
|
|
253 15G+1 -0.05828 -0.09098 -0.18390 0.01960 0.16810
|
|
254 15G-1 -0.09098 0.04678 0.01960 -0.20653 0.04100
|
|
255 15G+2 -0.04336 0.34764 0.08137 -0.15717 0.05134
|
|
256 15G-2 0.29757 -0.04336 -0.06321 0.08137 0.13829
|
|
257 15G+3 0.01029 -0.01782 -0.17356 0.30061 0.10590
|
|
258 15G-3 -0.17915 -0.10343 -0.08310 -0.04798 -0.10621
|
|
259 15G+4 0.12951 -0.07504 0.16291 -0.08709 0.10058
|
|
260 15G-4 -0.07450 -0.12951 -0.10102 -0.16291 0.12791
|
|
201 202 203 204 205
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 12.77886 12.80899 12.83470 12.88020 12.88020
|
|
1 1 P 1S 0.00000 0.00000 0.00586 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02572 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.06759 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.21231 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.38326 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 3.00932 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.18772 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.07372 0.00000
|
|
9 8PY -0.01209 0.00000 0.00000 0.00000 -0.07372
|
|
10 8PZ 0.00000 0.00000 -0.03646 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.05748 0.00000
|
|
12 9PY -0.00964 0.00000 0.00000 0.00000 -0.05748
|
|
13 9PZ 0.00000 0.00000 -0.03458 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.24193 0.00000
|
|
15 10PY 0.03778 0.00000 0.00000 0.00000 0.24193
|
|
16 10PZ 0.00000 0.00000 0.01517 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.69213 0.00000
|
|
18 11PY -0.10393 0.00000 0.00000 0.00000 -0.69213
|
|
19 11PZ 0.00000 0.00000 0.11871 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -0.84152 0.00000
|
|
21 12PY -0.42630 0.00000 0.00000 0.00000 -0.84152
|
|
22 12PZ 0.00000 0.00000 -1.02817 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.01351 0.00000
|
|
24 13PY 0.00428 0.00000 0.00000 0.00000 0.01351
|
|
25 13PZ 0.00000 0.00000 0.04979 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.04169 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.23261 0.00000
|
|
28 14D-1 0.14644 0.00000 0.00000 0.00000 0.23261
|
|
29 14D+2 -0.07766 0.00000 0.00000 0.00000 0.21695
|
|
30 14D-2 0.00000 0.00000 0.00000 0.21695 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.65647 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.59707 0.00000
|
|
33 15D-1 -0.12544 0.00000 0.00000 0.00000 0.59707
|
|
34 15D+2 0.44256 0.00000 0.00000 0.00000 1.04035
|
|
35 15D-2 0.00000 0.00000 0.00000 1.04035 0.00000
|
|
36 16D 0 0.00000 0.00000 0.29498 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.06654 0.00000
|
|
38 16D-1 0.09789 0.00000 0.00000 0.00000 -0.06654
|
|
39 16D+2 -0.19237 0.00000 0.00000 0.00000 -0.30587
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.30587 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.15835 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.01890 0.00000
|
|
43 17D-1 -0.06726 0.00000 0.00000 0.00000 -0.01890
|
|
44 17D+2 0.11227 0.00000 0.00000 0.00000 0.11922
|
|
45 17D-2 0.00000 0.00000 0.00000 0.11922 0.00000
|
|
46 18F 0 0.00000 0.00000 0.07841 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.00386 0.00000
|
|
48 18F-1 -0.06036 0.00000 0.00000 0.00000 -0.00386
|
|
49 18F+2 0.12262 0.00000 0.00000 0.00000 -0.06780
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.06780 0.00000
|
|
51 18F+3 0.00000 0.12848 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.18129 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.37346 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.04649 0.00000
|
|
55 19F-1 0.31782 0.00000 0.00000 0.00000 -0.04649
|
|
56 19F+2 -0.18555 0.00000 0.00000 0.00000 -0.64531
|
|
57 19F-2 0.00000 0.00000 0.00000 -0.64531 0.00000
|
|
58 19F+3 0.00000 0.57737 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.61114 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.11247 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.03107 0.00000
|
|
62 20F-1 -0.12186 0.00000 0.00000 0.00000 -0.03107
|
|
63 20F+2 0.07555 0.00000 0.00000 0.00000 0.10257
|
|
64 20F-2 0.00000 0.00000 0.00000 0.10257 0.00000
|
|
65 20F+3 0.00000 -0.17464 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.22481 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.05437 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.12523 0.00000
|
|
69 21G-1 -0.11519 0.00000 0.00000 0.00000 -0.12523
|
|
70 21G+2 -0.08881 0.00000 0.00000 0.00000 0.15412
|
|
71 21G-2 0.00000 0.00000 0.00000 0.15412 0.00000
|
|
72 21G+3 0.00000 -0.47440 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.39695 0.00000 0.00000
|
|
74 21G+4 -0.10725 0.00000 0.00000 0.00000 0.16725
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.16725 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.06191 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.01143 0.00000
|
|
78 22G-1 0.04692 0.00000 0.00000 0.00000 -0.01143
|
|
79 22G+2 0.00645 0.00000 0.00000 0.00000 -0.01787
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.01787 0.00000
|
|
81 22G+3 0.00000 0.11392 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.12076 0.00000 0.00000
|
|
83 22G+4 0.02024 0.00000 0.00000 0.00000 -0.11571
|
|
84 22G-4 0.00000 0.00000 0.00000 0.11571 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00186 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.04634 0.00000
|
|
87 23H-1 0.03741 0.00000 0.00000 0.00000 0.04634
|
|
88 23H+2 0.02034 0.00000 0.00000 0.00000 -0.04534
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.04534 0.00000
|
|
90 23H+3 0.00000 0.11796 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.10794 0.00000 0.00000
|
|
92 23H+4 0.04234 0.00000 0.00000 0.00000 0.07684
|
|
93 23H-4 0.00000 0.00000 0.00000 -0.07684 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.01298 0.00000
|
|
95 23H-5 0.02517 0.00000 0.00000 0.00000 -0.01298
|
|
96 2 H 1S 0.02032 0.00000 -0.11779 0.00000 0.16570
|
|
97 2S -0.02621 0.00000 0.16853 0.00000 -0.39201
|
|
98 3S 0.09184 0.00000 -0.76335 0.00000 1.22760
|
|
99 4S 0.34448 0.00000 -0.48713 0.00000 0.69303
|
|
100 5S -0.01519 0.00000 -0.00130 0.00000 0.03040
|
|
101 6PX 0.00000 -0.02178 0.00000 0.03057 0.00000
|
|
102 6PY -0.00502 0.00000 -0.00020 0.00000 -0.00039
|
|
103 6PZ -0.01811 0.00000 0.02287 0.00000 -0.00328
|
|
104 7PX 0.00000 -0.05085 0.00000 0.04653 0.00000
|
|
105 7PY -0.02675 0.00000 0.04679 0.00000 0.03427
|
|
106 7PZ -0.02522 0.00000 0.01541 0.00000 -0.03807
|
|
107 8PX 0.00000 0.31465 0.00000 -0.21882 0.00000
|
|
108 8PY 0.06095 0.00000 0.07457 0.00000 -0.49785
|
|
109 8PZ 0.19316 0.00000 -0.24768 0.00000 0.34241
|
|
110 9PX 0.00000 0.20950 0.00000 -0.13795 0.00000
|
|
111 9PY -0.12919 0.00000 0.17553 0.00000 -0.39807
|
|
112 9PZ 0.16919 0.00000 -0.24553 0.00000 0.27409
|
|
113 10D 0 -0.04488 0.00000 0.11999 0.00000 0.06739
|
|
114 10D+1 0.00000 -0.10972 0.00000 0.16227 0.00000
|
|
115 10D-1 0.11006 0.00000 -0.07251 0.00000 -0.02111
|
|
116 10D+2 -0.09479 0.00000 -0.02647 0.00000 0.01778
|
|
117 10D-2 0.00000 0.06448 0.00000 -0.04963 0.00000
|
|
118 11D 0 0.03484 0.00000 -0.06241 0.00000 -0.04904
|
|
119 11D+1 0.00000 0.07311 0.00000 -0.08746 0.00000
|
|
120 11D-1 -0.07360 0.00000 0.05802 0.00000 -0.04017
|
|
121 11D+2 0.05936 0.00000 0.02614 0.00000 -0.06471
|
|
122 11D-2 0.00000 -0.06053 0.00000 0.02047 0.00000
|
|
123 12D 0 0.13183 0.00000 -0.18210 0.00000 -0.01519
|
|
124 12D+1 0.00000 0.15214 0.00000 -0.10944 0.00000
|
|
125 12D-1 -0.11200 0.00000 0.06275 0.00000 -0.21898
|
|
126 12D+2 0.04997 0.00000 -0.03306 0.00000 -0.08820
|
|
127 12D-2 0.00000 -0.20472 0.00000 0.19898 0.00000
|
|
128 13F 0 -0.16542 0.00000 0.12195 0.00000 0.26069
|
|
129 13F+1 0.00000 0.07505 0.00000 0.42688 0.00000
|
|
130 13F-1 0.25665 0.00000 -0.47065 0.00000 0.03963
|
|
131 13F+2 0.33055 0.00000 -0.04784 0.00000 -0.26103
|
|
132 13F-2 0.00000 0.51313 0.00000 -0.30736 0.00000
|
|
133 13F+3 0.00000 0.08037 0.00000 -0.36345 0.00000
|
|
134 13F-3 0.44223 0.00000 0.00870 0.00000 -0.08824
|
|
135 14F 0 0.08937 0.00000 -0.08170 0.00000 -0.16227
|
|
136 14F+1 0.00000 -0.03606 0.00000 -0.21991 0.00000
|
|
137 14F-1 -0.16141 0.00000 0.26883 0.00000 -0.04882
|
|
138 14F+2 -0.16930 0.00000 0.01232 0.00000 0.10327
|
|
139 14F-2 0.00000 -0.28917 0.00000 0.16599 0.00000
|
|
140 14F+3 0.00000 -0.07201 0.00000 0.22092 0.00000
|
|
141 14F-3 -0.22743 0.00000 -0.00020 0.00000 0.06048
|
|
142 15G 0 0.20274 0.00000 0.06607 0.00000 -0.08021
|
|
143 15G+1 0.00000 -0.25355 0.00000 -0.28812 0.00000
|
|
144 15G-1 0.19177 0.00000 -0.21106 0.00000 -0.13577
|
|
145 15G+2 0.16793 0.00000 -0.32892 0.00000 0.12050
|
|
146 15G-2 0.00000 0.21791 0.00000 -0.11222 0.00000
|
|
147 15G+3 0.00000 0.14322 0.00000 -0.31335 0.00000
|
|
148 15G-3 0.12264 0.00000 0.06962 0.00000 -0.10961
|
|
149 15G+4 -0.06984 0.00000 0.01630 0.00000 0.17926
|
|
150 15G-4 0.00000 -0.09847 0.00000 0.00501 0.00000
|
|
151 3 H 1S -0.01016 0.00000 -0.11779 0.14350 -0.08285
|
|
152 2S 0.01310 0.00000 0.16853 -0.33949 0.19600
|
|
153 3S -0.04592 0.00000 -0.76335 1.06313 -0.61380
|
|
154 4S -0.17224 0.00000 -0.48713 0.60018 -0.34652
|
|
155 5S 0.00760 0.00000 -0.00130 0.02633 -0.01520
|
|
156 6PX 0.00744 0.01089 -0.00018 0.00735 0.01341
|
|
157 6PY 0.00787 0.01886 0.00010 0.01341 0.02283
|
|
158 6PZ 0.00906 0.00000 0.02287 -0.00284 0.00164
|
|
159 7PX 0.01532 0.02542 0.04052 0.03733 0.00531
|
|
160 7PY -0.00021 0.04403 -0.02339 0.00531 0.04346
|
|
161 7PZ 0.01261 0.00000 0.01541 -0.03297 0.01903
|
|
162 8PX -0.03266 -0.15732 0.06458 -0.42809 0.12082
|
|
163 8PY 0.00437 -0.27249 -0.03728 0.12082 -0.28857
|
|
164 8PZ -0.09658 0.00000 -0.24768 0.29654 -0.17121
|
|
165 9PX 0.08267 -0.10475 0.15201 -0.33304 0.11263
|
|
166 9PY 0.01400 -0.18143 -0.08777 0.11263 -0.20298
|
|
167 9PZ -0.08459 0.00000 -0.24553 0.23737 -0.13705
|
|
168 10D 0 0.02244 0.00000 0.11999 0.05836 -0.03369
|
|
169 10D+1 -0.01536 0.05486 -0.06279 0.02474 0.07940
|
|
170 10D-1 0.08346 0.09502 0.03625 0.07940 0.11642
|
|
171 10D+2 -0.10424 -0.05584 0.01324 -0.02919 -0.03278
|
|
172 10D-2 -0.00546 -0.03224 -0.02293 0.00093 -0.02919
|
|
173 11D 0 -0.01742 0.00000 -0.06241 -0.04247 0.02452
|
|
174 11D+1 0.01632 -0.03655 0.05024 -0.05199 -0.02048
|
|
175 11D-1 -0.04533 -0.06331 -0.02901 -0.02048 -0.07563
|
|
176 11D+2 0.05900 0.05242 -0.01307 0.03688 -0.00082
|
|
177 11D-2 -0.00021 0.03027 0.02263 -0.04341 0.03688
|
|
178 12D 0 -0.06591 0.00000 -0.18210 -0.01316 0.00760
|
|
179 12D+1 0.04056 -0.07607 0.05435 -0.19159 0.04743
|
|
180 12D-1 -0.04176 -0.13175 -0.03138 0.04743 -0.13682
|
|
181 12D+2 0.05597 0.17730 0.01653 0.12435 0.12718
|
|
182 12D-2 0.00346 0.10236 -0.02863 -0.01641 0.12435
|
|
183 13F 0 0.08271 0.00000 0.12195 0.22577 -0.13035
|
|
184 13F+1 -0.11722 -0.03752 -0.40759 0.13645 0.16768
|
|
185 13F-1 0.05363 -0.06499 0.23532 0.16768 0.33007
|
|
186 13F+2 -0.17013 -0.44438 0.02392 -0.02006 -0.29578
|
|
187 13F-2 -0.28907 -0.25656 -0.04143 -0.27261 -0.02006
|
|
188 13F+3 0.17406 0.08037 0.00000 0.18172 0.31475
|
|
189 13F-3 -0.22112 0.00000 0.00870 -0.07641 0.04412
|
|
190 14F 0 -0.04469 0.00000 -0.08170 -0.14053 0.08114
|
|
191 14F+1 0.07601 0.01803 0.23281 -0.09159 -0.07408
|
|
192 14F-1 -0.02975 0.03123 -0.13442 -0.07408 -0.17714
|
|
193 14F+2 0.08603 0.25043 -0.00616 0.02716 0.15031
|
|
194 14F-2 0.14741 0.14459 0.01067 0.11895 0.02716
|
|
195 14F+3 -0.10521 -0.07201 0.00000 -0.11046 -0.19132
|
|
196 14F-3 0.11372 0.00000 -0.00020 0.05238 -0.03024
|
|
197 15G 0 -0.10137 0.00000 0.06607 -0.06946 0.04011
|
|
198 15G+1 -0.04100 0.12678 -0.18279 -0.17386 -0.06597
|
|
199 15G-1 0.12075 0.21958 0.10553 -0.06597 -0.25003
|
|
200 15G+2 0.07901 -0.18871 0.16446 -0.10077 -0.05404
|
|
201 15G-2 -0.05134 -0.10895 -0.28486 0.06232 -0.10077
|
|
202 15G+3 0.18343 0.14322 0.00000 0.15667 0.27137
|
|
203 15G-3 -0.06132 0.00000 0.06962 -0.09492 0.05480
|
|
204 15G+4 -0.24405 -0.08528 -0.00815 -0.07979 0.04106
|
|
205 15G-4 0.10058 0.04924 -0.01411 -0.13319 0.07979
|
|
206 4 H 1S -0.01016 0.00000 -0.11779 -0.14350 -0.08285
|
|
207 2S 0.01310 0.00000 0.16853 0.33949 0.19600
|
|
208 3S -0.04592 0.00000 -0.76335 -1.06313 -0.61380
|
|
209 4S -0.17224 0.00000 -0.48713 -0.60018 -0.34652
|
|
210 5S 0.00760 0.00000 -0.00130 -0.02633 -0.01520
|
|
211 6PX -0.00744 0.01089 0.00018 0.00735 -0.01341
|
|
212 6PY 0.00787 -0.01886 0.00010 -0.01341 0.02283
|
|
213 6PZ 0.00906 0.00000 0.02287 0.00284 0.00164
|
|
214 7PX -0.01532 0.02542 -0.04052 0.03733 -0.00531
|
|
215 7PY -0.00021 -0.04403 -0.02339 -0.00531 0.04346
|
|
216 7PZ 0.01261 0.00000 0.01541 0.03297 0.01903
|
|
217 8PX 0.03266 -0.15732 -0.06458 -0.42809 -0.12082
|
|
218 8PY 0.00437 0.27249 -0.03728 -0.12082 -0.28857
|
|
219 8PZ -0.09658 0.00000 -0.24768 -0.29654 -0.17121
|
|
220 9PX -0.08267 -0.10475 -0.15201 -0.33304 -0.11263
|
|
221 9PY 0.01400 0.18143 -0.08777 -0.11263 -0.20298
|
|
222 9PZ -0.08459 0.00000 -0.24553 -0.23737 -0.13705
|
|
223 10D 0 0.02244 0.00000 0.11999 -0.05836 -0.03369
|
|
224 10D+1 0.01536 0.05486 0.06279 0.02474 -0.07940
|
|
225 10D-1 0.08346 -0.09502 0.03625 -0.07940 0.11642
|
|
226 10D+2 -0.10424 0.05584 0.01324 0.02919 -0.03278
|
|
227 10D-2 0.00546 -0.03224 0.02293 0.00093 0.02919
|
|
228 11D 0 -0.01742 0.00000 -0.06241 0.04247 0.02452
|
|
229 11D+1 -0.01632 -0.03655 -0.05024 -0.05199 0.02048
|
|
230 11D-1 -0.04533 0.06331 -0.02901 0.02048 -0.07563
|
|
231 11D+2 0.05900 -0.05242 -0.01307 -0.03688 -0.00082
|
|
232 11D-2 0.00021 0.03027 -0.02263 -0.04341 -0.03688
|
|
233 12D 0 -0.06591 0.00000 -0.18210 0.01316 0.00760
|
|
234 12D+1 -0.04056 -0.07607 -0.05435 -0.19159 -0.04743
|
|
235 12D-1 -0.04176 0.13175 -0.03138 -0.04743 -0.13682
|
|
236 12D+2 0.05597 -0.17730 0.01653 -0.12435 0.12718
|
|
237 12D-2 -0.00346 0.10236 0.02863 -0.01641 -0.12435
|
|
238 13F 0 0.08271 0.00000 0.12195 -0.22577 -0.13035
|
|
239 13F+1 0.11722 -0.03752 0.40759 0.13645 -0.16768
|
|
240 13F-1 0.05363 0.06499 0.23532 -0.16768 0.33007
|
|
241 13F+2 -0.17013 0.44438 0.02392 0.02006 -0.29578
|
|
242 13F-2 0.28907 -0.25656 0.04143 -0.27261 0.02006
|
|
243 13F+3 -0.17406 0.08037 0.00000 0.18172 -0.31475
|
|
244 13F-3 -0.22112 0.00000 0.00870 0.07641 0.04412
|
|
245 14F 0 -0.04469 0.00000 -0.08170 0.14053 0.08114
|
|
246 14F+1 -0.07601 0.01803 -0.23281 -0.09159 0.07408
|
|
247 14F-1 -0.02975 -0.03123 -0.13442 0.07408 -0.17714
|
|
248 14F+2 0.08603 -0.25043 -0.00616 -0.02716 0.15031
|
|
249 14F-2 -0.14741 0.14459 -0.01067 0.11895 -0.02716
|
|
250 14F+3 0.10521 -0.07201 0.00000 -0.11046 0.19132
|
|
251 14F-3 0.11372 0.00000 -0.00020 -0.05238 -0.03024
|
|
252 15G 0 -0.10137 0.00000 0.06607 0.06946 0.04011
|
|
253 15G+1 0.04100 0.12678 0.18279 -0.17386 0.06597
|
|
254 15G-1 0.12075 -0.21958 0.10553 0.06597 -0.25003
|
|
255 15G+2 0.07901 0.18871 0.16446 0.10077 -0.05404
|
|
256 15G-2 0.05134 -0.10895 0.28486 0.06232 0.10077
|
|
257 15G+3 -0.18343 0.14322 0.00000 0.15667 -0.27137
|
|
258 15G-3 -0.06132 0.00000 0.06962 0.09492 0.05480
|
|
259 15G+4 -0.24405 0.08528 -0.00815 0.07979 0.04106
|
|
260 15G-4 -0.10058 0.04924 0.01411 -0.13319 -0.07979
|
|
206 207 208 209 210
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 12.91258 12.91258 13.02415 13.02539 13.02539
|
|
1 1 P 1S 0.00000 0.00000 -0.00782 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00170 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.16183 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.42323 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.54679 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.86910 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.07886 0.00000 0.00000
|
|
8 8PX -0.07642 0.00000 0.00000 0.02217 0.00000
|
|
9 8PY 0.00000 -0.07642 0.00000 0.00000 0.02217
|
|
10 8PZ 0.00000 0.00000 -0.04695 0.00000 0.00000
|
|
11 9PX -0.13600 0.00000 0.00000 -0.02284 0.00000
|
|
12 9PY 0.00000 -0.13600 0.00000 0.00000 -0.02284
|
|
13 9PZ 0.00000 0.00000 -0.01516 0.00000 0.00000
|
|
14 10PX -0.33168 0.00000 0.00000 -0.33675 0.00000
|
|
15 10PY 0.00000 -0.33168 0.00000 0.00000 -0.33675
|
|
16 10PZ 0.00000 0.00000 0.31053 0.00000 0.00000
|
|
17 11PX 0.71734 0.00000 0.00000 0.66468 0.00000
|
|
18 11PY 0.00000 0.71734 0.00000 0.00000 0.66468
|
|
19 11PZ 0.00000 0.00000 -0.64419 0.00000 0.00000
|
|
20 12PX 0.11255 0.00000 0.00000 1.22650 0.00000
|
|
21 12PY 0.00000 0.11255 0.00000 0.00000 1.22650
|
|
22 12PZ 0.00000 0.00000 -1.24081 0.00000 0.00000
|
|
23 13PX 0.00821 0.00000 0.00000 -0.02323 0.00000
|
|
24 13PY 0.00000 0.00821 0.00000 0.00000 -0.02323
|
|
25 13PZ 0.00000 0.00000 0.06662 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.10946 0.00000 0.00000
|
|
27 14D+1 -0.18043 0.00000 0.00000 -0.46645 0.00000
|
|
28 14D-1 0.00000 -0.18043 0.00000 0.00000 -0.46645
|
|
29 14D+2 0.00000 0.34481 0.00000 0.00000 -0.12628
|
|
30 14D-2 0.34481 0.00000 0.00000 -0.12628 0.00000
|
|
31 15D 0 0.00000 0.00000 0.13574 0.00000 0.00000
|
|
32 15D+1 -0.52444 0.00000 0.00000 -0.77195 0.00000
|
|
33 15D-1 0.00000 -0.52444 0.00000 0.00000 -0.77195
|
|
34 15D+2 0.00000 0.24400 0.00000 0.00000 -0.22814
|
|
35 15D-2 0.24400 0.00000 0.00000 -0.22814 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.02567 0.00000 0.00000
|
|
37 16D+1 -0.03556 0.00000 0.00000 0.11433 0.00000
|
|
38 16D-1 0.00000 -0.03556 0.00000 0.00000 0.11433
|
|
39 16D+2 0.00000 -0.25123 0.00000 0.00000 -0.03721
|
|
40 16D-2 -0.25123 0.00000 0.00000 -0.03721 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.01812 0.00000 0.00000
|
|
42 17D+1 0.09490 0.00000 0.00000 0.01279 0.00000
|
|
43 17D-1 0.00000 0.09490 0.00000 0.00000 0.01279
|
|
44 17D+2 0.00000 0.13859 0.00000 0.00000 0.04727
|
|
45 17D-2 0.13859 0.00000 0.00000 0.04727 0.00000
|
|
46 18F 0 0.00000 0.00000 0.08928 0.00000 0.00000
|
|
47 18F+1 0.19869 0.00000 0.00000 0.10907 0.00000
|
|
48 18F-1 0.00000 0.19869 0.00000 0.00000 0.10907
|
|
49 18F+2 0.00000 -0.23579 0.00000 0.00000 0.00949
|
|
50 18F-2 -0.23579 0.00000 0.00000 0.00949 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.00245 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.16432 0.00000 0.00000
|
|
54 19F+1 0.28595 0.00000 0.00000 0.20755 0.00000
|
|
55 19F-1 0.00000 0.28595 0.00000 0.00000 0.20755
|
|
56 19F+2 0.00000 -0.21971 0.00000 0.00000 0.16888
|
|
57 19F-2 -0.21971 0.00000 0.00000 0.16888 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.30424 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.00440 0.00000 0.00000
|
|
61 20F+1 -0.00947 0.00000 0.00000 -0.03493 0.00000
|
|
62 20F-1 0.00000 -0.00947 0.00000 0.00000 -0.03493
|
|
63 20F+2 0.00000 0.16869 0.00000 0.00000 0.04753
|
|
64 20F-2 0.16869 0.00000 0.00000 0.04753 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.01316 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.22432 0.00000 0.00000
|
|
68 21G+1 -0.23997 0.00000 0.00000 -0.08915 0.00000
|
|
69 21G-1 0.00000 -0.23997 0.00000 0.00000 -0.08915
|
|
70 21G+2 0.00000 0.22314 0.00000 0.00000 -0.01340
|
|
71 21G-2 0.22314 0.00000 0.00000 -0.01340 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.03567 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.08692 0.00000 0.00000 0.10818
|
|
75 21G-4 0.08692 0.00000 0.00000 -0.10818 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.05424 0.00000 0.00000
|
|
77 22G+1 0.08125 0.00000 0.00000 0.16460 0.00000
|
|
78 22G-1 0.00000 0.08125 0.00000 0.00000 0.16460
|
|
79 22G+2 0.00000 -0.18153 0.00000 0.00000 0.00861
|
|
80 22G-2 -0.18153 0.00000 0.00000 0.00861 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.15224 0.00000 0.00000
|
|
83 22G+4 0.00000 0.08527 0.00000 0.00000 0.10749
|
|
84 22G-4 -0.08527 0.00000 0.00000 -0.10749 0.00000
|
|
85 23H 0 0.00000 0.00000 0.22312 0.00000 0.00000
|
|
86 23H+1 0.00209 0.00000 0.00000 -0.02938 0.00000
|
|
87 23H-1 0.00000 0.00209 0.00000 0.00000 -0.02938
|
|
88 23H+2 0.00000 0.02351 0.00000 0.00000 -0.14298
|
|
89 23H-2 0.02351 0.00000 0.00000 -0.14298 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.03354 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.04520 0.00000 0.00000 -0.14847
|
|
93 23H-4 0.04520 0.00000 0.00000 0.14847 0.00000
|
|
94 23H+5 0.10135 0.00000 0.00000 0.07792 0.00000
|
|
95 23H-5 0.00000 -0.10135 0.00000 0.00000 -0.07792
|
|
96 2 H 1S 0.00000 0.08689 0.03233 0.00000 -0.09331
|
|
97 2S 0.00000 0.02633 0.06823 0.00000 0.28311
|
|
98 3S 0.00000 -0.08156 -0.66702 0.00000 -0.93519
|
|
99 4S 0.00000 -0.23269 -0.60342 0.00000 -0.92586
|
|
100 5S 0.00000 0.04772 0.04810 0.00000 0.04147
|
|
101 6PX 0.01252 0.00000 0.00000 -0.01751 0.00000
|
|
102 6PY 0.00000 0.03538 0.02486 0.00000 -0.01333
|
|
103 6PZ 0.00000 -0.01628 -0.00154 0.00000 -0.04657
|
|
104 7PX 0.04988 0.00000 0.00000 0.03939 0.00000
|
|
105 7PY 0.00000 -0.12193 -0.05898 0.00000 -0.04473
|
|
106 7PZ 0.00000 0.01822 0.01053 0.00000 0.02662
|
|
107 8PX -0.22165 0.00000 0.00000 -0.17131 0.00000
|
|
108 8PY 0.00000 0.37204 0.38992 0.00000 0.42520
|
|
109 8PZ 0.00000 0.00068 -0.11098 0.00000 -0.24472
|
|
110 9PX -0.32923 0.00000 0.00000 -0.14401 0.00000
|
|
111 9PY 0.00000 0.21378 0.29014 0.00000 0.46000
|
|
112 9PZ 0.00000 0.09500 -0.08390 0.00000 -0.13337
|
|
113 10D 0 0.00000 0.16249 0.13774 0.00000 -0.23442
|
|
114 10D+1 -0.10633 0.00000 0.00000 -0.07639 0.00000
|
|
115 10D-1 0.00000 0.10096 0.03276 0.00000 0.19577
|
|
116 10D+2 0.00000 0.23843 0.11228 0.00000 -0.01315
|
|
117 10D-2 -0.08873 0.00000 0.00000 0.22671 0.00000
|
|
118 11D 0 0.00000 -0.08516 -0.06151 0.00000 0.11741
|
|
119 11D+1 0.04533 0.00000 0.00000 0.02643 0.00000
|
|
120 11D-1 0.00000 -0.03080 0.01457 0.00000 -0.03859
|
|
121 11D+2 0.00000 -0.11172 -0.01927 0.00000 0.03395
|
|
122 11D-2 0.05979 0.00000 0.00000 -0.11292 0.00000
|
|
123 12D 0 0.00000 0.14532 0.08349 0.00000 0.06021
|
|
124 12D+1 -0.00195 0.00000 0.00000 -0.04550 0.00000
|
|
125 12D-1 0.00000 0.04218 0.05064 0.00000 0.10084
|
|
126 12D+2 0.00000 0.18118 0.09664 0.00000 0.15575
|
|
127 12D-2 0.29083 0.00000 0.00000 0.14731 0.00000
|
|
128 13F 0 0.00000 0.21312 0.31900 0.00000 -0.01272
|
|
129 13F+1 -0.34486 0.00000 0.00000 0.20408 0.00000
|
|
130 13F-1 0.00000 -0.17403 -0.01957 0.00000 0.55903
|
|
131 13F+2 0.00000 0.39367 -0.06371 0.00000 0.17815
|
|
132 13F-2 0.16901 0.00000 0.00000 0.29919 0.00000
|
|
133 13F+3 -0.40590 0.00000 0.00000 0.17146 0.00000
|
|
134 13F-3 0.00000 -0.17714 -0.15948 0.00000 -0.00085
|
|
135 14F 0 0.00000 -0.07020 -0.16094 0.00000 0.02727
|
|
136 14F+1 0.18848 0.00000 0.00000 -0.12368 0.00000
|
|
137 14F-1 0.00000 0.05624 -0.02812 0.00000 -0.25553
|
|
138 14F+2 0.00000 -0.15983 0.07765 0.00000 -0.04669
|
|
139 14F-2 -0.06291 0.00000 0.00000 -0.13024 0.00000
|
|
140 14F+3 0.28155 0.00000 0.00000 -0.02279 0.00000
|
|
141 14F-3 0.00000 0.04168 0.05814 0.00000 -0.01533
|
|
142 15G 0 0.00000 0.23311 -0.33794 0.00000 0.20778
|
|
143 15G+1 -0.25354 0.00000 0.00000 -0.29549 0.00000
|
|
144 15G-1 0.00000 -0.18158 -0.02052 0.00000 0.07046
|
|
145 15G+2 0.00000 -0.05380 -0.01023 0.00000 0.13142
|
|
146 15G-2 0.16916 0.00000 0.00000 0.11155 0.00000
|
|
147 15G+3 -0.08589 0.00000 0.00000 0.01411 0.00000
|
|
148 15G-3 0.00000 -0.06502 -0.34437 0.00000 -0.04809
|
|
149 15G+4 0.00000 -0.17379 0.08000 0.00000 0.16398
|
|
150 15G-4 -0.01710 0.00000 0.00000 -0.26828 0.00000
|
|
151 3 H 1S 0.07525 -0.04345 0.03233 -0.08081 0.04666
|
|
152 2S 0.02280 -0.01316 0.06823 0.24518 -0.14155
|
|
153 3S -0.07064 0.04078 -0.66702 -0.80990 0.46759
|
|
154 4S -0.20151 0.11634 -0.60342 -0.80182 0.46293
|
|
155 5S 0.04133 -0.02386 0.04810 0.03591 -0.02073
|
|
156 6PX 0.02967 -0.00990 0.02153 -0.01437 -0.00181
|
|
157 6PY -0.00990 0.01823 -0.01243 -0.00181 -0.01647
|
|
158 6PZ -0.01410 0.00814 -0.00154 -0.04034 0.02329
|
|
159 7PX -0.07898 0.07440 -0.05107 -0.02370 0.03642
|
|
160 7PY 0.07440 0.00693 0.02949 0.03642 0.01836
|
|
161 7PZ 0.01578 -0.00911 0.01053 0.02306 -0.01331
|
|
162 8PX 0.22362 -0.25708 0.33768 0.27607 -0.25830
|
|
163 8PY -0.25708 -0.07322 -0.19496 -0.25830 -0.02218
|
|
164 8PZ 0.00058 -0.00034 -0.11098 -0.21193 0.12236
|
|
165 9PX 0.07802 -0.23513 0.25127 0.30900 -0.26154
|
|
166 9PY -0.23513 -0.19348 -0.14507 -0.26154 0.00700
|
|
167 9PZ 0.08227 -0.04750 -0.08390 -0.11550 0.06668
|
|
168 10D 0 0.14072 -0.08124 0.13774 -0.20301 0.11721
|
|
169 10D+1 0.04914 -0.08976 0.02837 0.12773 -0.11785
|
|
170 10D-1 -0.08976 -0.05451 -0.01638 -0.11785 -0.00835
|
|
171 10D+2 -0.14167 -0.00694 -0.05614 0.10386 0.16674
|
|
172 10D-2 0.15664 -0.14167 0.09724 0.04682 0.10386
|
|
173 11D 0 -0.07375 0.04258 -0.06151 0.10168 -0.05871
|
|
174 11D+1 -0.01177 0.03297 0.01262 -0.02234 0.02815
|
|
175 11D-1 0.03297 0.02630 -0.00729 0.02815 0.01017
|
|
176 11D+2 0.07427 0.01691 0.00964 -0.06360 -0.07620
|
|
177 11D-2 -0.06884 0.07427 -0.01669 -0.00277 -0.06360
|
|
178 12D 0 0.12585 -0.07266 0.08349 0.05215 -0.03011
|
|
179 12D+1 0.03115 -0.01911 0.04385 0.06426 -0.06337
|
|
180 12D-1 -0.01911 0.00908 -0.02532 -0.06337 -0.00891
|
|
181 12D+2 0.04748 0.26342 -0.04832 -0.00365 0.14942
|
|
182 12D-2 0.20859 0.04748 0.08369 0.15364 -0.00365
|
|
183 13F 0 0.18457 -0.10656 0.31900 -0.01102 0.00636
|
|
184 13F+1 -0.21674 -0.07397 -0.01695 0.47029 -0.15370
|
|
185 13F-1 -0.07397 -0.30216 0.00979 -0.15370 0.29282
|
|
186 13F+2 -0.09728 0.22517 0.03186 0.05241 0.26893
|
|
187 13F-2 0.33751 -0.09728 -0.05518 0.20841 0.05241
|
|
188 13F+3 0.20295 0.35152 0.00000 -0.08573 -0.14849
|
|
189 13F-3 -0.15341 0.08857 -0.15948 -0.00074 0.00043
|
|
190 14F 0 -0.06080 0.03510 -0.16094 0.02362 -0.01364
|
|
191 14F+1 0.08930 0.05726 -0.02436 -0.22257 0.05709
|
|
192 14F-1 0.05726 0.15542 0.01406 0.05709 -0.15664
|
|
193 14F+2 0.04197 -0.08714 -0.03883 -0.03618 -0.10935
|
|
194 14F-2 -0.13560 0.04197 0.06725 -0.06758 -0.03618
|
|
195 14F+3 -0.14078 -0.24383 0.00000 0.01140 0.01974
|
|
196 14F-3 0.03609 -0.02084 0.05814 -0.01328 0.00767
|
|
197 15G 0 0.20188 -0.11655 -0.33794 0.17994 -0.10389
|
|
198 15G+1 -0.19957 -0.03116 -0.01777 -0.02103 -0.15846
|
|
199 15G-1 -0.03116 -0.23555 0.01026 -0.15846 -0.20400
|
|
200 15G+2 0.09655 0.11342 0.00512 -0.00860 0.11652
|
|
201 15G-2 0.00194 0.09655 -0.00886 0.12645 -0.00860
|
|
202 15G+3 0.04295 0.07438 0.00000 -0.00706 -0.01222
|
|
203 15G-3 -0.05631 0.03251 -0.34437 -0.04164 0.02404
|
|
204 15G+4 0.08266 -0.03063 -0.04000 0.04516 0.24221
|
|
205 15G-4 0.12607 -0.08266 -0.06928 -0.19006 -0.04516
|
|
206 4 H 1S -0.07525 -0.04345 0.03233 0.08081 0.04666
|
|
207 2S -0.02280 -0.01316 0.06823 -0.24518 -0.14155
|
|
208 3S 0.07064 0.04078 -0.66702 0.80990 0.46759
|
|
209 4S 0.20151 0.11634 -0.60342 0.80182 0.46293
|
|
210 5S -0.04133 -0.02386 0.04810 -0.03591 -0.02073
|
|
211 6PX 0.02967 0.00990 -0.02153 -0.01437 0.00181
|
|
212 6PY 0.00990 0.01823 -0.01243 0.00181 -0.01647
|
|
213 6PZ 0.01410 0.00814 -0.00154 0.04034 0.02329
|
|
214 7PX -0.07898 -0.07440 0.05107 -0.02370 -0.03642
|
|
215 7PY -0.07440 0.00693 0.02949 -0.03642 0.01836
|
|
216 7PZ -0.01578 -0.00911 0.01053 -0.02306 -0.01331
|
|
217 8PX 0.22362 0.25708 -0.33768 0.27607 0.25830
|
|
218 8PY 0.25708 -0.07322 -0.19496 0.25830 -0.02218
|
|
219 8PZ -0.00058 -0.00034 -0.11098 0.21193 0.12236
|
|
220 9PX 0.07802 0.23513 -0.25127 0.30900 0.26154
|
|
221 9PY 0.23513 -0.19348 -0.14507 0.26154 0.00700
|
|
222 9PZ -0.08227 -0.04750 -0.08390 0.11550 0.06668
|
|
223 10D 0 -0.14072 -0.08124 0.13774 0.20301 0.11721
|
|
224 10D+1 0.04914 0.08976 -0.02837 0.12773 0.11785
|
|
225 10D-1 0.08976 -0.05451 -0.01638 0.11785 -0.00835
|
|
226 10D+2 0.14167 -0.00694 -0.05614 -0.10386 0.16674
|
|
227 10D-2 0.15664 0.14167 -0.09724 0.04682 -0.10386
|
|
228 11D 0 0.07375 0.04258 -0.06151 -0.10168 -0.05871
|
|
229 11D+1 -0.01177 -0.03297 -0.01262 -0.02234 -0.02815
|
|
230 11D-1 -0.03297 0.02630 -0.00729 -0.02815 0.01017
|
|
231 11D+2 -0.07427 0.01691 0.00964 0.06360 -0.07620
|
|
232 11D-2 -0.06884 -0.07427 0.01669 -0.00277 0.06360
|
|
233 12D 0 -0.12585 -0.07266 0.08349 -0.05215 -0.03011
|
|
234 12D+1 0.03115 0.01911 -0.04385 0.06426 0.06337
|
|
235 12D-1 0.01911 0.00908 -0.02532 0.06337 -0.00891
|
|
236 12D+2 -0.04748 0.26342 -0.04832 0.00365 0.14942
|
|
237 12D-2 0.20859 -0.04748 -0.08369 0.15364 0.00365
|
|
238 13F 0 -0.18457 -0.10656 0.31900 0.01102 0.00636
|
|
239 13F+1 -0.21674 0.07397 0.01695 0.47029 0.15370
|
|
240 13F-1 0.07397 -0.30216 0.00979 0.15370 0.29282
|
|
241 13F+2 0.09728 0.22517 0.03186 -0.05241 0.26893
|
|
242 13F-2 0.33751 0.09728 0.05518 0.20841 -0.05241
|
|
243 13F+3 0.20295 -0.35152 0.00000 -0.08573 0.14849
|
|
244 13F-3 0.15341 0.08857 -0.15948 0.00074 0.00043
|
|
245 14F 0 0.06080 0.03510 -0.16094 -0.02362 -0.01364
|
|
246 14F+1 0.08930 -0.05726 0.02436 -0.22257 -0.05709
|
|
247 14F-1 -0.05726 0.15542 0.01406 -0.05709 -0.15664
|
|
248 14F+2 -0.04197 -0.08714 -0.03883 0.03618 -0.10935
|
|
249 14F-2 -0.13560 -0.04197 -0.06725 -0.06758 0.03618
|
|
250 14F+3 -0.14078 0.24383 0.00000 0.01140 -0.01974
|
|
251 14F-3 -0.03609 -0.02084 0.05814 0.01328 0.00767
|
|
252 15G 0 -0.20188 -0.11655 -0.33794 -0.17994 -0.10389
|
|
253 15G+1 -0.19957 0.03116 0.01777 -0.02103 0.15846
|
|
254 15G-1 0.03116 -0.23555 0.01026 0.15846 -0.20400
|
|
255 15G+2 -0.09655 0.11342 0.00512 0.00860 0.11652
|
|
256 15G-2 0.00194 -0.09655 0.00886 0.12645 0.00860
|
|
257 15G+3 0.04295 -0.07438 0.00000 -0.00706 0.01222
|
|
258 15G-3 0.05631 0.03251 -0.34437 0.04164 0.02404
|
|
259 15G+4 -0.08266 -0.03063 -0.04000 -0.04516 0.24221
|
|
260 15G-4 0.12607 0.08266 0.06928 -0.19006 0.04516
|
|
211 212 213 214 215
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 13.05510 13.12149 13.12149 13.17112 13.46492
|
|
1 1 P 1S 0.00000 0.00000 0.00000 -0.02188 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00903 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.44851 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.13731 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.36833 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 7.91182 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 1.08046 0.00000
|
|
8 8PX 0.00000 -0.03490 0.00000 0.00000 0.20274
|
|
9 8PY 0.00000 0.00000 -0.03490 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.09062 0.00000
|
|
11 9PX 0.00000 -0.09876 0.00000 0.00000 0.25375
|
|
12 9PY 0.00000 0.00000 -0.09876 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.01550 0.00000
|
|
14 10PX 0.00000 -0.35637 0.00000 0.00000 0.11223
|
|
15 10PY 0.00000 0.00000 -0.35637 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.70747 0.00000
|
|
17 11PX 0.00000 0.50193 0.00000 0.00000 -0.45123
|
|
18 11PY 0.00000 0.00000 0.50193 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -1.53936 0.00000
|
|
20 12PX 0.00000 2.08229 0.00000 0.00000 2.19792
|
|
21 12PY 0.00000 0.00000 2.08229 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -3.25775 0.00000
|
|
23 13PX 0.00000 0.05757 0.00000 0.00000 0.17476
|
|
24 13PY 0.00000 0.00000 0.05757 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.07148 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.15622 0.00000
|
|
27 14D+1 0.00000 -0.67461 0.00000 0.00000 -0.99028
|
|
28 14D-1 0.00000 0.00000 -0.67461 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -0.26105 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.26105 0.00000 0.00000 -0.75402
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.07514 0.00000
|
|
32 15D+1 0.00000 -0.17954 0.00000 0.00000 -0.18132
|
|
33 15D-1 0.00000 0.00000 -0.17954 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.08279 0.00000 0.00000
|
|
35 15D-2 0.00000 0.08279 0.00000 0.00000 -0.24901
|
|
36 16D 0 0.00000 0.00000 0.00000 0.01073 0.00000
|
|
37 16D+1 0.00000 -0.08874 0.00000 0.00000 0.29598
|
|
38 16D-1 0.00000 0.00000 -0.08874 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.15468 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.15468 0.00000 0.00000 0.24697
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
42 17D+1 0.00000 0.10875 0.00000 0.00000 -0.12095
|
|
43 17D-1 0.00000 0.00000 0.10875 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.12167 0.00000 0.00000
|
|
45 17D-2 0.00000 0.12167 0.00000 0.00000 -0.09920
|
|
46 18F 0 0.00000 0.00000 0.00000 0.14392 0.00000
|
|
47 18F+1 0.00000 -0.00928 0.00000 0.00000 0.22322
|
|
48 18F-1 0.00000 0.00000 -0.00928 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.05369 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.05369 0.00000 0.00000 0.45425
|
|
51 18F+3 -0.17345 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.16547 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.44314 0.00000
|
|
54 19F+1 0.00000 -0.40211 0.00000 0.00000 -0.06074
|
|
55 19F-1 0.00000 0.00000 -0.40211 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.50691 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.50691 0.00000 0.00000 0.18548
|
|
58 19F+3 -0.43628 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -0.41157 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.10824 0.00000
|
|
61 20F+1 0.00000 0.11960 0.00000 0.00000 -0.04644
|
|
62 20F-1 0.00000 0.00000 0.11960 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.21818 0.00000 0.00000
|
|
64 20F-2 0.00000 0.21818 0.00000 0.00000 -0.11279
|
|
65 20F+3 0.07771 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.11718 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.04611 0.00000
|
|
68 21G+1 0.00000 0.20102 0.00000 0.00000 -0.04306
|
|
69 21G-1 0.00000 0.00000 0.20102 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.45074 0.00000 0.00000
|
|
71 21G-2 0.00000 0.45074 0.00000 0.00000 -0.26503
|
|
72 21G+3 0.33927 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.08696 0.00000
|
|
74 21G+4 0.00000 0.00000 0.16308 0.00000 0.00000
|
|
75 21G-4 0.00000 -0.16308 0.00000 0.00000 0.03561
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.21529 0.00000
|
|
77 22G+1 0.00000 0.04500 0.00000 0.00000 -0.02946
|
|
78 22G-1 0.00000 0.00000 0.04500 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.07412 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.07412 0.00000 0.00000 -0.01196
|
|
81 22G+3 0.10968 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.34203 0.00000
|
|
83 22G+4 0.00000 0.00000 0.07716 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.07716 0.00000 0.00000 0.04983
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.00821 0.00000
|
|
86 23H+1 0.00000 -0.06579 0.00000 0.00000 0.13091
|
|
87 23H-1 0.00000 0.00000 -0.06579 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.06395 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.06395 0.00000 0.00000 0.16951
|
|
90 23H+3 -0.22621 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.17128 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.09611 0.00000 0.00000
|
|
93 23H-4 0.00000 0.09611 0.00000 0.00000 -0.19552
|
|
94 23H+5 0.00000 -0.11027 0.00000 0.00000 0.17675
|
|
95 23H-5 0.00000 0.00000 0.11027 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 -0.24659 -0.15008 0.00000
|
|
97 2S 0.00000 0.00000 0.45573 0.51983 0.00000
|
|
98 3S 0.00000 0.00000 -0.27183 -1.59625 0.00000
|
|
99 4S 0.00000 0.00000 -1.83406 -2.13929 0.00000
|
|
100 5S 0.00000 0.00000 0.08450 0.00237 0.00000
|
|
101 6PX -0.02364 0.02396 0.00000 0.00000 0.00377
|
|
102 6PY 0.00000 0.00000 0.02951 0.04395 0.00000
|
|
103 6PZ 0.00000 0.00000 -0.00806 -0.02628 0.00000
|
|
104 7PX 0.06299 0.07245 0.00000 0.00000 -0.02487
|
|
105 7PY 0.00000 0.00000 0.02360 -0.11156 0.00000
|
|
106 7PZ 0.00000 0.00000 0.07484 0.05744 0.00000
|
|
107 8PX -0.30986 -0.34743 0.00000 0.00000 0.16101
|
|
108 8PY 0.00000 0.00000 -0.20730 0.70650 0.00000
|
|
109 8PZ 0.00000 0.00000 -0.36015 -0.41252 0.00000
|
|
110 9PX -0.13840 -0.37484 0.00000 0.00000 0.05847
|
|
111 9PY 0.00000 0.00000 0.59188 1.02609 0.00000
|
|
112 9PZ 0.00000 0.00000 -0.63075 -0.44884 0.00000
|
|
113 10D 0 0.00000 0.00000 -0.12117 0.05246 0.00000
|
|
114 10D+1 0.01161 0.04257 0.00000 0.00000 -0.05009
|
|
115 10D-1 0.00000 0.00000 0.24988 0.21867 0.00000
|
|
116 10D+2 0.00000 0.00000 0.05100 0.17190 0.00000
|
|
117 10D-2 0.37322 0.12279 0.00000 0.00000 -0.11614
|
|
118 11D 0 0.00000 0.00000 0.05733 -0.02453 0.00000
|
|
119 11D+1 -0.02388 -0.02983 0.00000 0.00000 0.06731
|
|
120 11D-1 0.00000 0.00000 -0.12280 -0.03961 0.00000
|
|
121 11D+2 0.00000 0.00000 -0.02123 -0.02768 0.00000
|
|
122 11D-2 -0.19099 -0.08090 0.00000 0.00000 0.06583
|
|
123 12D 0 0.00000 0.00000 -0.27000 0.08357 0.00000
|
|
124 12D+1 -0.12839 -0.12210 0.00000 0.00000 -0.06875
|
|
125 12D-1 0.00000 0.00000 0.24592 0.22847 0.00000
|
|
126 12D+2 0.00000 0.00000 -0.07969 0.22605 0.00000
|
|
127 12D-2 0.19598 0.35077 0.00000 0.00000 -0.17612
|
|
128 13F 0 0.00000 0.00000 0.44237 0.12360 0.00000
|
|
129 13F+1 0.12477 -0.17753 0.00000 0.00000 0.29396
|
|
130 13F-1 0.00000 0.00000 0.23846 0.04157 0.00000
|
|
131 13F+2 0.00000 0.00000 0.29169 0.53173 0.00000
|
|
132 13F-2 -0.01553 -0.26622 0.00000 0.00000 -0.15254
|
|
133 13F+3 0.51509 0.12578 0.00000 0.00000 0.12378
|
|
134 13F-3 0.00000 0.00000 -0.38938 -0.26820 0.00000
|
|
135 14F 0 0.00000 0.00000 -0.26152 -0.00902 0.00000
|
|
136 14F+1 -0.05370 0.13269 0.00000 0.00000 -0.25260
|
|
137 14F-1 0.00000 0.00000 -0.04809 -0.01749 0.00000
|
|
138 14F+2 0.00000 0.00000 -0.09518 -0.23000 0.00000
|
|
139 14F-2 0.06626 0.20157 0.00000 0.00000 0.09366
|
|
140 14F+3 -0.20900 -0.00938 0.00000 0.00000 -0.15223
|
|
141 14F-3 0.00000 0.00000 0.22619 0.09363 0.00000
|
|
142 15G 0 0.00000 0.00000 -0.19716 0.13559 0.00000
|
|
143 15G+1 0.22787 0.22655 0.00000 0.00000 -0.16182
|
|
144 15G-1 0.00000 0.00000 0.00883 -0.12572 0.00000
|
|
145 15G+2 0.00000 0.00000 0.13191 0.02379 0.00000
|
|
146 15G-2 -0.04665 -0.08259 0.00000 0.00000 0.26951
|
|
147 15G+3 0.15469 0.08494 0.00000 0.00000 -0.01572
|
|
148 15G-3 0.00000 0.00000 -0.22917 -0.00634 0.00000
|
|
149 15G+4 0.00000 0.00000 0.08130 -0.11202 0.00000
|
|
150 15G-4 -0.05193 0.18273 0.00000 0.00000 0.13170
|
|
151 3 H 1S 0.00000 -0.21355 0.12329 -0.15008 -0.63147
|
|
152 2S 0.00000 0.39468 -0.22787 0.51983 1.09552
|
|
153 3S 0.00000 -0.23541 0.13592 -1.59625 -1.22912
|
|
154 4S 0.00000 -1.58834 0.91703 -2.13929 -1.53455
|
|
155 5S 0.00000 0.07318 -0.04225 0.00237 -0.11398
|
|
156 6PX 0.01182 0.02812 -0.00240 0.03806 -0.01949
|
|
157 6PY 0.02047 -0.00240 0.02535 -0.02197 0.01343
|
|
158 6PZ 0.00000 -0.00698 0.00403 -0.02628 0.03288
|
|
159 7PX -0.03150 0.03581 0.02115 -0.09661 -0.01542
|
|
160 7PY -0.05455 0.02115 0.06024 0.05578 -0.00546
|
|
161 7PZ 0.00000 0.06481 -0.03742 0.05744 -0.00951
|
|
162 8PX 0.15493 -0.24233 -0.06068 0.61185 0.08249
|
|
163 8PY 0.26835 -0.06068 -0.31240 -0.35325 0.04533
|
|
164 8PZ 0.00000 -0.31190 0.18008 -0.41252 0.13173
|
|
165 9PX 0.06920 0.35020 -0.41860 0.88862 0.57486
|
|
166 9PY 0.11986 -0.41860 -0.13316 -0.51304 -0.29814
|
|
167 9PZ 0.00000 -0.54624 0.31537 -0.44884 -0.32966
|
|
168 10D 0 0.00000 -0.10494 0.06058 0.05246 0.05036
|
|
169 10D+1 -0.00581 0.19805 -0.08977 0.18937 -0.10490
|
|
170 10D-1 -0.01006 -0.08977 0.09440 -0.10933 0.03165
|
|
171 10D+2 -0.32322 0.03109 0.10484 -0.08595 -0.05279
|
|
172 10D-2 -0.18661 0.06895 0.03109 0.14887 -0.02471
|
|
173 11D 0 0.00000 0.04965 -0.02866 -0.02453 0.00326
|
|
174 11D+1 0.01194 -0.09956 0.04026 -0.03430 0.04473
|
|
175 11D-1 0.02068 0.04026 -0.05307 0.01980 0.01304
|
|
176 11D+2 0.16540 -0.02584 -0.06599 0.01384 0.02722
|
|
177 11D-2 0.09549 -0.03615 -0.02584 -0.02397 0.01870
|
|
178 12D 0 0.00000 -0.23383 0.13500 0.08357 0.06265
|
|
179 12D+1 0.06419 0.15392 -0.15936 0.19786 -0.08684
|
|
180 12D-1 0.11119 -0.15936 -0.03010 -0.11424 0.01045
|
|
181 12D+2 -0.16972 0.18640 0.24316 -0.11302 -0.06433
|
|
182 12D-2 -0.09799 0.02792 0.18640 0.19576 -0.06470
|
|
183 13F 0 0.00000 0.38310 -0.22119 0.12360 0.09285
|
|
184 13F+1 -0.06238 0.13447 -0.18013 0.03600 -0.02346
|
|
185 13F-1 -0.10805 -0.18013 -0.07353 -0.02079 0.18326
|
|
186 13F+2 0.01345 -0.24158 -0.12674 -0.26587 -0.15933
|
|
187 13F-2 0.00776 0.15222 -0.24158 0.46049 0.12343
|
|
188 13F+3 0.51509 -0.06289 -0.10893 0.00000 -0.06189
|
|
189 13F-3 0.00000 -0.33721 0.19469 -0.26820 -0.20358
|
|
190 14F 0 0.00000 -0.22649 0.13076 -0.00902 -0.07041
|
|
191 14F+1 0.02685 -0.00289 0.07828 -0.01515 -0.05258
|
|
192 14F-1 0.04651 0.07828 0.08749 0.00874 -0.11548
|
|
193 14F+2 -0.05738 0.12850 0.12738 0.11500 0.14603
|
|
194 14F-2 -0.03313 -0.02100 0.12850 -0.19918 -0.15927
|
|
195 14F+3 -0.20900 0.00469 0.00812 0.00000 0.07612
|
|
196 14F-3 0.00000 0.19589 -0.11310 0.09363 0.16189
|
|
197 15G 0 0.00000 -0.17074 0.09858 0.13559 -0.03725
|
|
198 15G+1 -0.11394 0.06326 0.09427 -0.10887 0.04921
|
|
199 15G-1 -0.19734 0.09427 0.17212 0.06286 -0.12184
|
|
200 15G+2 0.04040 -0.09288 -0.02896 -0.01189 0.23115
|
|
201 15G-2 0.02332 0.07829 -0.09288 0.02060 -0.13086
|
|
202 15G+3 0.15469 -0.04247 -0.07356 0.00000 0.00786
|
|
203 15G-3 0.00000 -0.19847 0.11459 -0.00634 0.34994
|
|
204 15G+4 -0.04497 -0.11433 -0.11672 0.05601 -0.11771
|
|
205 15G-4 0.02596 -0.01529 0.11433 0.09702 -0.07218
|
|
206 4 H 1S 0.00000 0.21355 0.12329 -0.15008 0.63147
|
|
207 2S 0.00000 -0.39468 -0.22787 0.51983 -1.09552
|
|
208 3S 0.00000 0.23541 0.13592 -1.59625 1.22912
|
|
209 4S 0.00000 1.58834 0.91703 -2.13929 1.53455
|
|
210 5S 0.00000 -0.07318 -0.04225 0.00237 0.11398
|
|
211 6PX 0.01182 0.02812 0.00240 -0.03806 -0.01949
|
|
212 6PY -0.02047 0.00240 0.02535 -0.02197 -0.01343
|
|
213 6PZ 0.00000 0.00698 0.00403 -0.02628 -0.03288
|
|
214 7PX -0.03150 0.03581 -0.02115 0.09661 -0.01542
|
|
215 7PY 0.05455 -0.02115 0.06024 0.05578 0.00546
|
|
216 7PZ 0.00000 -0.06481 -0.03742 0.05744 0.00951
|
|
217 8PX 0.15493 -0.24233 0.06068 -0.61185 0.08249
|
|
218 8PY -0.26835 0.06068 -0.31240 -0.35325 -0.04533
|
|
219 8PZ 0.00000 0.31190 0.18008 -0.41252 -0.13173
|
|
220 9PX 0.06920 0.35020 0.41860 -0.88862 0.57486
|
|
221 9PY -0.11986 0.41860 -0.13316 -0.51304 0.29814
|
|
222 9PZ 0.00000 0.54624 0.31537 -0.44884 0.32966
|
|
223 10D 0 0.00000 0.10494 0.06058 0.05246 -0.05036
|
|
224 10D+1 -0.00581 0.19805 0.08977 -0.18937 -0.10490
|
|
225 10D-1 0.01006 0.08977 0.09440 -0.10933 -0.03165
|
|
226 10D+2 0.32322 -0.03109 0.10484 -0.08595 0.05279
|
|
227 10D-2 -0.18661 0.06895 -0.03109 -0.14887 -0.02471
|
|
228 11D 0 0.00000 -0.04965 -0.02866 -0.02453 -0.00326
|
|
229 11D+1 0.01194 -0.09956 -0.04026 0.03430 0.04473
|
|
230 11D-1 -0.02068 -0.04026 -0.05307 0.01980 -0.01304
|
|
231 11D+2 -0.16540 0.02584 -0.06599 0.01384 -0.02722
|
|
232 11D-2 0.09549 -0.03615 0.02584 0.02397 0.01870
|
|
233 12D 0 0.00000 0.23383 0.13500 0.08357 -0.06265
|
|
234 12D+1 0.06419 0.15392 0.15936 -0.19786 -0.08684
|
|
235 12D-1 -0.11119 0.15936 -0.03010 -0.11424 -0.01045
|
|
236 12D+2 0.16972 -0.18640 0.24316 -0.11302 0.06433
|
|
237 12D-2 -0.09799 0.02792 -0.18640 -0.19576 -0.06470
|
|
238 13F 0 0.00000 -0.38310 -0.22119 0.12360 -0.09285
|
|
239 13F+1 -0.06238 0.13447 0.18013 -0.03600 -0.02346
|
|
240 13F-1 0.10805 0.18013 -0.07353 -0.02079 -0.18326
|
|
241 13F+2 -0.01345 0.24158 -0.12674 -0.26587 0.15933
|
|
242 13F-2 0.00776 0.15222 0.24158 -0.46049 0.12343
|
|
243 13F+3 0.51509 -0.06289 0.10893 0.00000 -0.06189
|
|
244 13F-3 0.00000 0.33721 0.19469 -0.26820 0.20358
|
|
245 14F 0 0.00000 0.22649 0.13076 -0.00902 0.07041
|
|
246 14F+1 0.02685 -0.00289 -0.07828 0.01515 -0.05258
|
|
247 14F-1 -0.04651 -0.07828 0.08749 0.00874 0.11548
|
|
248 14F+2 0.05738 -0.12850 0.12738 0.11500 -0.14603
|
|
249 14F-2 -0.03313 -0.02100 -0.12850 0.19918 -0.15927
|
|
250 14F+3 -0.20900 0.00469 -0.00812 0.00000 0.07612
|
|
251 14F-3 0.00000 -0.19589 -0.11310 0.09363 -0.16189
|
|
252 15G 0 0.00000 0.17074 0.09858 0.13559 0.03725
|
|
253 15G+1 -0.11394 0.06326 -0.09427 0.10887 0.04921
|
|
254 15G-1 0.19734 -0.09427 0.17212 0.06286 0.12184
|
|
255 15G+2 -0.04040 0.09288 -0.02896 -0.01189 -0.23115
|
|
256 15G-2 0.02332 0.07829 0.09288 -0.02060 -0.13086
|
|
257 15G+3 0.15469 -0.04247 0.07356 0.00000 0.00786
|
|
258 15G-3 0.00000 0.19847 0.11459 -0.00634 -0.34994
|
|
259 15G+4 0.04497 0.11433 -0.11672 0.05601 0.11771
|
|
260 15G-4 0.02596 -0.01529 -0.11433 -0.09702 -0.07218
|
|
216 217 218 219 220
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 13.46492 13.50823 13.66794 13.68674 13.68674
|
|
1 1 P 1S 0.00000 0.00000 -0.00796 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02451 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.16693 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.80540 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.71113 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.31655 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.15691 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.01208 0.00000
|
|
9 8PY 0.20274 0.00000 0.00000 0.00000 -0.01208
|
|
10 8PZ 0.00000 0.00000 0.15340 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.01573 0.00000
|
|
12 9PY 0.25375 0.00000 0.00000 0.00000 -0.01573
|
|
13 9PZ 0.00000 0.00000 0.20465 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.00588 0.00000
|
|
15 10PY 0.11223 0.00000 0.00000 0.00000 -0.00588
|
|
16 10PZ 0.00000 0.00000 0.22206 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.01754 0.00000
|
|
18 11PY -0.45123 0.00000 0.00000 0.00000 -0.01754
|
|
19 11PZ 0.00000 0.00000 -0.81960 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.01728 0.00000
|
|
21 12PY 2.19792 0.00000 0.00000 0.00000 0.01728
|
|
22 12PZ 0.00000 0.00000 0.26157 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00940 0.00000
|
|
24 13PY 0.17476 0.00000 0.00000 0.00000 0.00940
|
|
25 13PZ 0.00000 0.00000 -0.00816 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.02155 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.01202 0.00000
|
|
28 14D-1 -0.99028 0.00000 0.00000 0.00000 -0.01202
|
|
29 14D+2 -0.75402 0.00000 0.00000 0.00000 0.01077
|
|
30 14D-2 0.00000 0.00000 0.00000 0.01077 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.16339 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.08108 0.00000
|
|
33 15D-1 -0.18132 0.00000 0.00000 0.00000 -0.08108
|
|
34 15D+2 -0.24901 0.00000 0.00000 0.00000 0.21039
|
|
35 15D-2 0.00000 0.00000 0.00000 0.21039 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.00368 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.02067 0.00000
|
|
38 16D-1 0.29598 0.00000 0.00000 0.00000 0.02067
|
|
39 16D+2 0.24697 0.00000 0.00000 0.00000 -0.05674
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.05674 0.00000
|
|
41 17D 0 0.00000 0.00000 0.01013 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00371 0.00000
|
|
43 17D-1 -0.12095 0.00000 0.00000 0.00000 0.00371
|
|
44 17D+2 -0.09920 0.00000 0.00000 0.00000 0.00983
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00983 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.03313 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.03775 0.00000
|
|
48 18F-1 0.22322 0.00000 0.00000 0.00000 -0.03775
|
|
49 18F+2 0.45425 0.00000 0.00000 0.00000 -0.01220
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.01220 0.00000
|
|
51 18F+3 0.00000 -0.06784 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.10136 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.60023 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.09754 0.00000
|
|
55 19F-1 -0.06074 0.00000 0.00000 0.00000 -0.09754
|
|
56 19F+2 0.18548 0.00000 0.00000 0.00000 -0.06314
|
|
57 19F-2 0.00000 0.00000 0.00000 -0.06314 0.00000
|
|
58 19F+3 0.00000 0.39445 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.25160 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00205 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.03228 0.00000
|
|
62 20F-1 -0.04644 0.00000 0.00000 0.00000 0.03228
|
|
63 20F+2 -0.11279 0.00000 0.00000 0.00000 0.00525
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00525 0.00000
|
|
65 20F+3 0.00000 -0.01088 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.17469 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.37264 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.29324 0.00000
|
|
69 21G-1 -0.04306 0.00000 0.00000 0.00000 0.29324
|
|
70 21G+2 -0.26503 0.00000 0.00000 0.00000 0.04997
|
|
71 21G-2 0.00000 0.00000 0.00000 0.04997 0.00000
|
|
72 21G+3 0.00000 0.05878 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.01388 0.00000 0.00000
|
|
74 21G+4 -0.03561 0.00000 0.00000 0.00000 -0.26227
|
|
75 21G-4 0.00000 0.00000 0.00000 0.26227 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.14313 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.08106 0.00000
|
|
78 22G-1 -0.02946 0.00000 0.00000 0.00000 0.08106
|
|
79 22G+2 -0.01196 0.00000 0.00000 0.00000 -0.00585
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.00585 0.00000
|
|
81 22G+3 0.00000 0.02361 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.12917 0.00000 0.00000
|
|
83 22G+4 -0.04983 0.00000 0.00000 0.00000 -0.09596
|
|
84 22G-4 0.00000 0.00000 0.00000 0.09596 0.00000
|
|
85 23H 0 0.00000 0.00000 0.05929 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.28217 0.00000
|
|
87 23H-1 0.13091 0.00000 0.00000 0.00000 -0.28217
|
|
88 23H+2 0.16951 0.00000 0.00000 0.00000 -0.11178
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.11178 0.00000
|
|
90 23H+3 0.00000 -0.35099 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.20722 0.00000 0.00000
|
|
92 23H+4 0.19552 0.00000 0.00000 0.00000 0.16378
|
|
93 23H-4 0.00000 0.00000 0.00000 -0.16378 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.14178 0.00000
|
|
95 23H-5 -0.17675 0.00000 0.00000 0.00000 -0.14178
|
|
96 2 H 1S -0.72916 0.00000 0.30803 0.00000 0.02439
|
|
97 2S 1.26500 0.00000 -0.47673 0.00000 -0.05282
|
|
98 3S -1.41926 0.00000 0.08484 0.00000 0.11944
|
|
99 4S -1.77195 0.00000 -0.07685 0.00000 -0.01388
|
|
100 5S -0.13161 0.00000 0.04323 0.00000 0.00958
|
|
101 6PX 0.00000 -0.03390 0.00000 0.02046 0.00000
|
|
102 6PY -0.02725 0.00000 0.04631 0.00000 0.00560
|
|
103 6PZ 0.03797 0.00000 0.00233 0.00000 0.00056
|
|
104 7PX 0.00000 -0.01104 0.00000 -0.00022 0.00000
|
|
105 7PY -0.01227 0.00000 -0.03041 0.00000 0.01127
|
|
106 7PZ -0.01098 0.00000 0.00902 0.00000 0.00434
|
|
107 8PX 0.00000 0.01045 0.00000 0.00236 0.00000
|
|
108 8PY 0.05632 0.00000 0.28979 0.00000 -0.08073
|
|
109 8PZ 0.15211 0.00000 -0.09831 0.00000 -0.03775
|
|
110 9PX 0.00000 0.03681 0.00000 -0.03072 0.00000
|
|
111 9PY 0.74699 0.00000 0.04441 0.00000 -0.04939
|
|
112 9PZ -0.38066 0.00000 -0.02506 0.00000 -0.04008
|
|
113 10D 0 0.05816 0.00000 -0.05337 0.00000 0.16604
|
|
114 10D+1 0.00000 -0.21976 0.00000 0.15205 0.00000
|
|
115 10D-1 -0.12317 0.00000 -0.02737 0.00000 0.17212
|
|
116 10D+2 0.00577 0.00000 0.21533 0.00000 -0.24742
|
|
117 10D-2 0.00000 -0.06266 0.00000 -0.00861 0.00000
|
|
118 11D 0 0.00376 0.00000 0.06315 0.00000 -0.17323
|
|
119 11D+1 0.00000 0.12715 0.00000 -0.12146 0.00000
|
|
120 11D-1 0.03720 0.00000 0.02361 0.00000 -0.16472
|
|
121 11D+2 0.00298 0.00000 -0.09785 0.00000 0.23874
|
|
122 11D-2 0.00000 0.09310 0.00000 -0.01288 0.00000
|
|
123 12D 0 0.07235 0.00000 0.15237 0.00000 0.23678
|
|
124 12D+1 0.00000 0.14017 0.00000 0.06112 0.00000
|
|
125 12D-1 -0.09287 0.00000 0.29420 0.00000 0.23707
|
|
126 12D+2 -0.02756 0.00000 0.03507 0.00000 -0.36573
|
|
127 12D-2 0.00000 -0.01243 0.00000 0.05671 0.00000
|
|
128 13F 0 0.10721 0.00000 -0.31544 0.00000 -0.44503
|
|
129 13F+1 0.00000 -0.34075 0.00000 -0.12060 0.00000
|
|
130 13F-1 -0.12927 0.00000 -0.06378 0.00000 0.03390
|
|
131 13F+2 0.21542 0.00000 -0.21556 0.00000 0.01971
|
|
132 13F-2 0.00000 0.34845 0.00000 -0.09199 0.00000
|
|
133 13F+3 0.00000 -0.07552 0.00000 -0.01954 0.00000
|
|
134 13F-3 -0.23507 0.00000 -0.29497 0.00000 -0.36621
|
|
135 14F 0 -0.08131 0.00000 0.34340 0.00000 0.46223
|
|
136 14F+1 0.00000 0.30177 0.00000 0.12223 0.00000
|
|
137 14F-1 0.01409 0.00000 0.03531 0.00000 -0.02645
|
|
138 14F+2 -0.24358 0.00000 0.25141 0.00000 -0.00982
|
|
139 14F-2 0.00000 -0.25147 0.00000 0.06719 0.00000
|
|
140 14F+3 0.00000 0.10789 0.00000 0.01191 0.00000
|
|
141 14F-3 0.18694 0.00000 0.20468 0.00000 0.39320
|
|
142 15G 0 -0.04301 0.00000 0.17625 0.00000 0.29467
|
|
143 15G+1 0.00000 0.20354 0.00000 0.10931 0.00000
|
|
144 15G-1 0.11955 0.00000 -0.27875 0.00000 -0.41661
|
|
145 15G+2 -0.26431 0.00000 0.13367 0.00000 0.05559
|
|
146 15G-2 0.00000 -0.34018 0.00000 -0.11432 0.00000
|
|
147 15G+3 0.00000 -0.00403 0.00000 0.05752 0.00000
|
|
148 15G-3 0.40408 0.00000 -0.17101 0.00000 0.17128
|
|
149 15G+4 0.14014 0.00000 0.11416 0.00000 0.37944
|
|
150 15G-4 0.00000 -0.17065 0.00000 0.07768 0.00000
|
|
151 3 H 1S 0.36458 0.00000 0.30803 0.02112 -0.01220
|
|
152 2S -0.63250 0.00000 -0.47673 -0.04575 0.02641
|
|
153 3S 0.70963 0.00000 0.08484 0.10344 -0.05972
|
|
154 4S 0.88597 0.00000 -0.07685 -0.01202 0.00694
|
|
155 5S 0.06581 0.00000 0.04323 0.00830 -0.00479
|
|
156 6PX 0.01343 0.01695 0.04010 0.00931 0.00644
|
|
157 6PY -0.00398 0.02936 -0.02315 0.00644 0.01675
|
|
158 6PZ -0.01898 0.00000 0.00233 0.00049 -0.00028
|
|
159 7PX -0.00546 0.00552 -0.02634 0.00840 -0.00497
|
|
160 7PY -0.02172 0.00956 0.01521 -0.00497 0.00265
|
|
161 7PZ 0.00549 0.00000 0.00902 0.00376 -0.00217
|
|
162 8PX 0.04533 -0.00522 0.25097 -0.05996 0.03598
|
|
163 8PY 0.13483 -0.00905 -0.14490 0.03598 -0.01841
|
|
164 8PZ -0.07606 0.00000 -0.09831 -0.03269 0.01887
|
|
165 9PX -0.29814 -0.01841 0.03846 -0.04472 0.00808
|
|
166 9PY 0.23060 -0.03188 -0.02221 0.00808 -0.03539
|
|
167 9PZ 0.19033 0.00000 -0.02506 -0.03471 0.02004
|
|
168 10D 0 -0.02908 0.00000 -0.05337 0.14379 -0.08302
|
|
169 10D+1 0.03165 0.10988 -0.02371 0.16710 -0.00869
|
|
170 10D-1 -0.06836 0.19032 0.01369 -0.00869 0.15707
|
|
171 10D+2 -0.08566 0.05426 -0.10766 0.10341 -0.06831
|
|
172 10D-2 -0.05279 0.03133 0.18648 -0.18772 0.10341
|
|
173 11D 0 -0.00188 0.00000 0.06315 -0.15002 0.08661
|
|
174 11D+1 0.01304 -0.06358 0.02045 -0.15391 0.01873
|
|
175 11D-1 0.05978 -0.11012 -0.01180 0.01873 -0.13228
|
|
176 11D+2 0.05012 -0.08063 0.04893 -0.10896 0.05002
|
|
177 11D-2 0.02722 -0.04655 -0.08474 0.17584 -0.10896
|
|
178 12D 0 -0.03617 0.00000 0.15237 0.20506 -0.11839
|
|
179 12D+1 0.01045 -0.07009 0.25479 0.19308 -0.07618
|
|
180 12D-1 -0.07478 -0.12139 -0.14710 -0.07618 0.10511
|
|
181 12D+2 -0.13898 0.01077 -0.01754 0.18292 -0.04890
|
|
182 12D-2 -0.06433 0.00622 0.03037 -0.26012 0.18292
|
|
183 13F 0 -0.05361 0.00000 -0.31543 -0.38541 0.22252
|
|
184 13F+1 0.18326 0.17038 -0.05523 -0.00472 -0.06690
|
|
185 13F-1 0.18815 0.29510 0.03189 -0.06690 -0.08198
|
|
186 13F+2 -0.06055 -0.30176 0.10778 -0.04837 -0.06406
|
|
187 13F-2 -0.15933 -0.17422 -0.18668 -0.00821 -0.04837
|
|
188 13F+3 -0.10720 -0.07552 0.00000 0.00977 0.01692
|
|
189 13F-3 0.11753 0.00000 -0.29497 -0.31715 0.18310
|
|
190 14F 0 0.04065 0.00000 0.34340 0.40031 -0.23112
|
|
191 14F+1 -0.11548 -0.15088 0.03058 0.01072 0.06438
|
|
192 14F-1 -0.18593 -0.26134 -0.01766 0.06438 0.08506
|
|
193 14F+2 0.00935 0.21778 -0.12570 0.03335 0.04793
|
|
194 14F-2 0.14603 0.12574 0.21772 0.00943 0.03335
|
|
195 14F+3 0.13184 0.10789 0.00000 -0.00595 -0.01031
|
|
196 14F-3 -0.09347 0.00000 0.20468 0.34053 -0.19660
|
|
197 15G 0 0.02151 0.00000 0.17625 0.25519 -0.14733
|
|
198 15G+1 -0.12184 -0.10177 -0.24141 -0.28513 0.22773
|
|
199 15G-1 -0.09148 -0.17627 0.13938 0.22773 -0.02217
|
|
200 15G+2 0.13605 0.29461 -0.06684 -0.07357 -0.07184
|
|
201 15G-2 0.23115 0.17009 0.11576 0.01311 -0.07357
|
|
202 15G+3 0.01361 -0.00403 0.00000 -0.02876 -0.04982
|
|
203 15G-3 -0.20204 0.00000 -0.17101 0.14834 -0.08564
|
|
204 15G+4 -0.06374 -0.14779 -0.05708 -0.19794 0.03660
|
|
205 15G-4 0.11771 0.08533 -0.09887 -0.26516 0.19794
|
|
206 4 H 1S 0.36458 0.00000 0.30803 -0.02112 -0.01220
|
|
207 2S -0.63250 0.00000 -0.47673 0.04575 0.02641
|
|
208 3S 0.70963 0.00000 0.08484 -0.10344 -0.05972
|
|
209 4S 0.88597 0.00000 -0.07685 0.01202 0.00694
|
|
210 5S 0.06581 0.00000 0.04323 -0.00830 -0.00479
|
|
211 6PX -0.01343 0.01695 -0.04010 0.00931 -0.00644
|
|
212 6PY -0.00398 -0.02936 -0.02315 -0.00644 0.01675
|
|
213 6PZ -0.01898 0.00000 0.00233 -0.00049 -0.00028
|
|
214 7PX 0.00546 0.00552 0.02634 0.00840 0.00497
|
|
215 7PY -0.02172 -0.00956 0.01521 0.00497 0.00265
|
|
216 7PZ 0.00549 0.00000 0.00902 -0.00376 -0.00217
|
|
217 8PX -0.04533 -0.00522 -0.25097 -0.05996 -0.03598
|
|
218 8PY 0.13483 0.00905 -0.14490 -0.03598 -0.01841
|
|
219 8PZ -0.07606 0.00000 -0.09831 0.03269 0.01887
|
|
220 9PX 0.29814 -0.01841 -0.03846 -0.04472 -0.00808
|
|
221 9PY 0.23060 0.03188 -0.02221 -0.00808 -0.03539
|
|
222 9PZ 0.19033 0.00000 -0.02506 0.03471 0.02004
|
|
223 10D 0 -0.02908 0.00000 -0.05337 -0.14379 -0.08302
|
|
224 10D+1 -0.03165 0.10988 0.02371 0.16710 0.00869
|
|
225 10D-1 -0.06836 -0.19032 0.01369 0.00869 0.15707
|
|
226 10D+2 -0.08566 -0.05426 -0.10766 -0.10341 -0.06831
|
|
227 10D-2 0.05279 0.03133 -0.18648 -0.18772 -0.10341
|
|
228 11D 0 -0.00188 0.00000 0.06315 0.15002 0.08661
|
|
229 11D+1 -0.01304 -0.06358 -0.02045 -0.15391 -0.01873
|
|
230 11D-1 0.05978 0.11012 -0.01180 -0.01873 -0.13228
|
|
231 11D+2 0.05012 0.08063 0.04893 0.10896 0.05002
|
|
232 11D-2 -0.02722 -0.04655 0.08474 0.17584 0.10896
|
|
233 12D 0 -0.03617 0.00000 0.15237 -0.20506 -0.11839
|
|
234 12D+1 -0.01045 -0.07009 -0.25479 0.19308 0.07618
|
|
235 12D-1 -0.07478 0.12139 -0.14710 0.07618 0.10511
|
|
236 12D+2 -0.13898 -0.01077 -0.01754 -0.18292 -0.04890
|
|
237 12D-2 0.06433 0.00622 -0.03037 -0.26012 -0.18292
|
|
238 13F 0 -0.05361 0.00000 -0.31543 0.38541 0.22252
|
|
239 13F+1 -0.18326 0.17038 0.05523 -0.00472 0.06690
|
|
240 13F-1 0.18815 -0.29510 0.03189 0.06690 -0.08198
|
|
241 13F+2 -0.06055 0.30176 0.10778 0.04837 -0.06406
|
|
242 13F-2 0.15933 -0.17422 0.18668 -0.00821 0.04837
|
|
243 13F+3 0.10720 -0.07552 0.00000 0.00977 -0.01692
|
|
244 13F-3 0.11753 0.00000 -0.29497 0.31715 0.18310
|
|
245 14F 0 0.04065 0.00000 0.34340 -0.40031 -0.23112
|
|
246 14F+1 0.11548 -0.15088 -0.03058 0.01072 -0.06438
|
|
247 14F-1 -0.18593 0.26134 -0.01766 -0.06438 0.08506
|
|
248 14F+2 0.00935 -0.21778 -0.12570 -0.03335 0.04793
|
|
249 14F-2 -0.14603 0.12574 -0.21772 0.00943 -0.03335
|
|
250 14F+3 -0.13184 0.10789 0.00000 -0.00595 0.01031
|
|
251 14F-3 -0.09347 0.00000 0.20468 -0.34053 -0.19660
|
|
252 15G 0 0.02151 0.00000 0.17625 -0.25519 -0.14733
|
|
253 15G+1 0.12184 -0.10177 0.24141 -0.28513 -0.22773
|
|
254 15G-1 -0.09148 0.17627 0.13938 -0.22773 -0.02217
|
|
255 15G+2 0.13605 -0.29461 -0.06684 0.07357 -0.07184
|
|
256 15G-2 -0.23115 0.17009 -0.11576 0.01311 0.07357
|
|
257 15G+3 -0.01361 -0.00403 0.00000 -0.02876 0.04982
|
|
258 15G-3 -0.20204 0.00000 -0.17101 -0.14834 -0.08564
|
|
259 15G+4 -0.06374 0.14779 -0.05708 0.19794 0.03660
|
|
260 15G-4 -0.11771 0.08533 0.09887 -0.26516 -0.19794
|
|
221 222 223 224 225
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 13.77082 13.83742 13.83742 13.91500 13.91500
|
|
1 1 P 1S -0.01232 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.02781 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.27458 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -1.27994 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 2.10974 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.60691 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.23975 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.08837 0.00000 0.04938 0.00000
|
|
9 8PY 0.00000 0.00000 -0.08837 0.00000 0.04938
|
|
10 8PZ 0.23156 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.12446 0.00000 0.06305 0.00000
|
|
12 9PY 0.00000 0.00000 -0.12446 0.00000 0.06305
|
|
13 9PZ 0.30672 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.22048 0.00000 0.05028 0.00000
|
|
15 10PY 0.00000 0.00000 -0.22048 0.00000 0.05028
|
|
16 10PZ 0.29064 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.97473 0.00000 -0.28762 0.00000
|
|
18 11PY 0.00000 0.00000 0.97473 0.00000 -0.28762
|
|
19 11PZ -1.18656 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.72174 0.00000 0.52915 0.00000
|
|
21 12PY 0.00000 0.00000 -0.72174 0.00000 0.52915
|
|
22 12PZ 0.09878 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 -0.11883 0.00000 0.05193 0.00000
|
|
24 13PY 0.00000 0.00000 -0.11883 0.00000 0.05193
|
|
25 13PZ -0.07036 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.31176 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.87374 0.00000 -0.60594 0.00000
|
|
28 14D-1 0.00000 0.00000 0.87374 0.00000 -0.60594
|
|
29 14D+2 0.00000 0.00000 0.07767 0.00000 0.41768
|
|
30 14D-2 0.00000 0.07767 0.00000 0.41768 0.00000
|
|
31 15D 0 -0.37832 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.49456 0.00000 -0.39230 0.00000
|
|
33 15D-1 0.00000 0.00000 0.49456 0.00000 -0.39230
|
|
34 15D+2 0.00000 0.00000 -0.52296 0.00000 0.48421
|
|
35 15D-2 0.00000 -0.52296 0.00000 0.48421 0.00000
|
|
36 16D 0 -0.09086 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.30230 0.00000 0.13072 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.30230 0.00000 0.13072
|
|
39 16D+2 0.00000 0.00000 -0.14991 0.00000 0.03299
|
|
40 16D-2 0.00000 -0.14991 0.00000 0.03299 0.00000
|
|
41 17D 0 0.05217 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.09214 0.00000 -0.02912 0.00000
|
|
43 17D-1 0.00000 0.00000 0.09214 0.00000 -0.02912
|
|
44 17D+2 0.00000 0.00000 0.08417 0.00000 -0.03377
|
|
45 17D-2 0.00000 0.08417 0.00000 -0.03377 0.00000
|
|
46 18F 0 0.03662 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.57550 0.00000 0.36760 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.57550 0.00000 0.36760
|
|
49 18F+2 0.00000 0.00000 -0.11540 0.00000 -0.16941
|
|
50 18F-2 0.00000 -0.11540 0.00000 -0.16941 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.12471 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.01643 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.62758 0.00000 0.37489 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.62758 0.00000 0.37489
|
|
56 19F+2 0.00000 0.00000 0.17567 0.00000 -0.14355
|
|
57 19F-2 0.00000 0.17567 0.00000 -0.14355 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.72490 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.21462 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.03934 0.00000 0.03142 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.03934 0.00000 0.03142
|
|
63 20F+2 0.00000 0.00000 0.06993 0.00000 -0.05113
|
|
64 20F-2 0.00000 0.06993 0.00000 -0.05113 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.12021 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.16716 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.35006 0.00000 -0.22250 0.00000
|
|
69 21G-1 0.00000 0.00000 0.35006 0.00000 -0.22250
|
|
70 21G+2 0.00000 0.00000 -0.03202 0.00000 0.01503
|
|
71 21G-2 0.00000 -0.03202 0.00000 0.01503 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.37311 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.19617 0.00000 0.00836
|
|
75 21G-4 0.00000 -0.19617 0.00000 -0.00836 0.00000
|
|
76 22G 0 -0.06729 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.09790 0.00000 -0.11485 0.00000
|
|
78 22G-1 0.00000 0.00000 0.09790 0.00000 -0.11485
|
|
79 22G+2 0.00000 0.00000 0.03076 0.00000 -0.02585
|
|
80 22G-2 0.00000 0.03076 0.00000 -0.02585 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.25194 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.09658 0.00000 0.05098
|
|
84 22G-4 0.00000 -0.09658 0.00000 -0.05098 0.00000
|
|
85 23H 0 -0.02135 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.03931 0.00000 0.15236 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.03931 0.00000 0.15236
|
|
88 23H+2 0.00000 0.00000 0.01985 0.00000 0.06261
|
|
89 23H-2 0.00000 0.01985 0.00000 0.06261 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.27803 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.12900 0.00000 -0.06667
|
|
93 23H-4 0.00000 0.12900 0.00000 0.06667 0.00000
|
|
94 23H+5 0.00000 -0.00699 0.00000 -0.05433 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00699 0.00000 0.05433
|
|
96 2 H 1S 0.24307 0.00000 0.22264 0.00000 -0.06581
|
|
97 2S -0.31933 0.00000 -0.40634 0.00000 0.11976
|
|
98 3S -0.34629 0.00000 0.47962 0.00000 -0.07781
|
|
99 4S -0.70860 0.00000 0.31678 0.00000 -0.23267
|
|
100 5S 0.01081 0.00000 0.05905 0.00000 -0.00696
|
|
101 6PX 0.00000 -0.02751 0.00000 0.01727 0.00000
|
|
102 6PY 0.04695 0.00000 0.05551 0.00000 -0.03061
|
|
103 6PZ 0.00691 0.00000 0.06959 0.00000 -0.04497
|
|
104 7PX 0.00000 -0.01570 0.00000 0.03519 0.00000
|
|
105 7PY -0.03259 0.00000 0.02452 0.00000 -0.01801
|
|
106 7PZ 0.05817 0.00000 0.08121 0.00000 -0.04322
|
|
107 8PX 0.00000 0.04088 0.00000 -0.14501 0.00000
|
|
108 8PY 0.36926 0.00000 -0.13888 0.00000 0.09883
|
|
109 8PZ -0.39359 0.00000 -0.48609 0.00000 0.26500
|
|
110 9PX 0.00000 0.25266 0.00000 -0.50629 0.00000
|
|
111 9PY 0.23992 0.00000 -0.28441 0.00000 0.30415
|
|
112 9PZ -0.50885 0.00000 -0.65207 0.00000 0.44157
|
|
113 10D 0 -0.04195 0.00000 0.01883 0.00000 0.82573
|
|
114 10D+1 0.00000 -0.67503 0.00000 0.00989 0.00000
|
|
115 10D-1 0.27441 0.00000 0.37014 0.00000 0.43595
|
|
116 10D+2 -0.05079 0.00000 -0.33148 0.00000 -0.69662
|
|
117 10D-2 0.00000 -0.39099 0.00000 0.14564 0.00000
|
|
118 11D 0 0.10562 0.00000 0.02186 0.00000 -0.79347
|
|
119 11D+1 0.00000 0.61596 0.00000 -0.00607 0.00000
|
|
120 11D-1 -0.19524 0.00000 -0.35916 0.00000 -0.38638
|
|
121 11D+2 0.08994 0.00000 0.32752 0.00000 0.63137
|
|
122 11D-2 0.00000 0.41636 0.00000 -0.16348 0.00000
|
|
123 12D 0 -0.32595 0.00000 -0.52937 0.00000 0.62516
|
|
124 12D+1 0.00000 -0.43468 0.00000 -0.05463 0.00000
|
|
125 12D-1 0.46603 0.00000 0.67335 0.00000 -0.14749
|
|
126 12D+2 0.26060 0.00000 -0.27221 0.00000 -0.07350
|
|
127 12D-2 0.00000 -0.45148 0.00000 0.37391 0.00000
|
|
128 13F 0 0.17566 0.00000 0.01653 0.00000 0.02484
|
|
129 13F+1 0.00000 0.19811 0.00000 0.00516 0.00000
|
|
130 13F-1 -0.26671 0.00000 -0.32332 0.00000 0.19327
|
|
131 13F+2 -0.10410 0.00000 -0.15442 0.00000 0.04007
|
|
132 13F-2 0.00000 -0.00629 0.00000 -0.01014 0.00000
|
|
133 13F+3 0.00000 0.25018 0.00000 -0.13455 0.00000
|
|
134 13F-3 0.23250 0.00000 -0.15021 0.00000 0.04393
|
|
135 14F 0 -0.09410 0.00000 -0.00973 0.00000 -0.07682
|
|
136 14F+1 0.00000 -0.21278 0.00000 0.00306 0.00000
|
|
137 14F-1 0.29382 0.00000 0.42570 0.00000 -0.25161
|
|
138 14F+2 0.19828 0.00000 0.21601 0.00000 -0.07370
|
|
139 14F-2 0.00000 0.05860 0.00000 0.03307 0.00000
|
|
140 14F+3 0.00000 -0.25962 0.00000 0.17349 0.00000
|
|
141 14F-3 -0.30475 0.00000 0.11320 0.00000 -0.11008
|
|
142 15G 0 0.21949 0.00000 0.15411 0.00000 -0.19537
|
|
143 15G+1 0.00000 -0.04067 0.00000 -0.00511 0.00000
|
|
144 15G-1 0.09914 0.00000 0.11443 0.00000 0.06354
|
|
145 15G+2 0.15724 0.00000 0.28112 0.00000 -0.15840
|
|
146 15G-2 0.00000 0.19073 0.00000 0.03266 0.00000
|
|
147 15G+3 0.00000 0.01589 0.00000 0.01829 0.00000
|
|
148 15G-3 -0.22826 0.00000 -0.15708 0.00000 -0.01427
|
|
149 15G+4 -0.28983 0.00000 -0.00534 0.00000 -0.14380
|
|
150 15G-4 0.00000 0.17322 0.00000 -0.15932 0.00000
|
|
151 3 H 1S 0.24307 0.19281 -0.11132 -0.05699 0.03290
|
|
152 2S -0.31933 -0.35190 0.20317 0.10372 -0.05988
|
|
153 3S -0.34629 0.41536 -0.23981 -0.06739 0.03891
|
|
154 4S -0.70860 0.27434 -0.15839 -0.20150 0.11633
|
|
155 5S 0.01081 0.05114 -0.02952 -0.00602 0.00348
|
|
156 6PX 0.04066 0.03476 -0.03595 -0.01864 0.02073
|
|
157 6PY -0.02347 -0.03595 -0.00676 0.02073 0.00530
|
|
158 6PZ 0.00691 0.06026 -0.03479 -0.03895 0.02249
|
|
159 7PX -0.02822 0.01446 -0.01741 -0.00471 0.02304
|
|
160 7PY 0.01630 -0.01741 -0.00564 0.02304 0.02189
|
|
161 7PZ 0.05817 0.07033 -0.04061 -0.03743 0.02161
|
|
162 8PX 0.31979 -0.09394 0.07784 0.03787 -0.10558
|
|
163 8PY -0.18463 0.07784 -0.00406 -0.10558 -0.08405
|
|
164 8PZ -0.39359 -0.42096 0.24304 0.22950 -0.13250
|
|
165 9PX 0.20778 -0.15014 0.23256 0.10154 -0.35093
|
|
166 9PY -0.11996 0.23256 0.11839 -0.35093 -0.30368
|
|
167 9PZ -0.50885 -0.56471 0.32604 0.38241 -0.22078
|
|
168 10D 0 -0.04195 0.01631 -0.00941 0.71510 -0.41286
|
|
169 10D+1 0.23764 0.10885 -0.45257 0.32943 -0.18449
|
|
170 10D-1 -0.13720 -0.45257 -0.41374 -0.18449 0.11641
|
|
171 10D+2 0.02540 -0.02577 -0.37611 0.36471 -0.06492
|
|
172 10D-2 -0.04399 -0.34636 -0.02577 -0.48605 0.36471
|
|
173 11D 0 0.10562 0.01893 -0.01093 -0.68717 0.39674
|
|
174 11D+1 -0.16908 -0.11538 0.42224 -0.29130 0.16468
|
|
175 11D-1 0.09762 0.42224 0.37218 0.16468 -0.10115
|
|
176 11D+2 -0.04497 0.03847 0.39415 -0.34418 0.03523
|
|
177 11D-2 0.07789 0.34973 0.03847 0.43265 -0.34418
|
|
178 12D 0 -0.32595 -0.45844 0.26468 0.54141 -0.31258
|
|
179 12D+1 0.40359 0.39634 -0.47979 -0.12428 0.04021
|
|
180 12D-1 -0.23302 -0.47979 -0.15768 0.04021 -0.07785
|
|
181 12D+2 -0.13030 -0.07763 -0.40667 0.19373 0.26205
|
|
182 12D-2 0.22568 -0.31703 -0.07763 0.03835 0.19373
|
|
183 13F 0 0.17566 0.01431 -0.00826 0.02151 -0.01242
|
|
184 13F+1 -0.23097 -0.19297 0.22579 0.14624 -0.08145
|
|
185 13F-1 0.13335 0.22579 0.06775 -0.08145 0.05219
|
|
186 13F+2 0.05205 0.06414 -0.04332 -0.02174 0.00241
|
|
187 13F-2 -0.09016 -0.11739 0.06414 0.02752 -0.02174
|
|
188 13F+3 0.00000 -0.12509 -0.21666 0.06727 0.11652
|
|
189 13F-3 0.23250 -0.13008 0.07510 0.03805 -0.02197
|
|
190 14F 0 -0.09410 -0.00843 0.00487 -0.06653 0.03841
|
|
191 14F+1 0.25446 0.26608 -0.27647 -0.18794 0.11027
|
|
192 14F-1 -0.14691 -0.27647 -0.05316 0.11027 -0.06061
|
|
193 14F+2 -0.09914 -0.06816 0.09796 0.04623 0.00638
|
|
194 14F-2 0.17171 0.17666 -0.06816 -0.04701 0.04623
|
|
195 14F+3 0.00000 0.12981 0.22484 -0.08674 -0.15024
|
|
196 14F-3 -0.30475 0.09803 -0.05660 -0.09534 0.05504
|
|
197 15G 0 0.21949 0.13346 -0.07705 -0.16919 0.09768
|
|
198 15G+1 0.08586 0.07566 -0.06716 0.04638 -0.02972
|
|
199 15G-1 -0.04957 -0.06716 -0.00190 -0.02972 0.01206
|
|
200 15G+2 -0.07862 -0.03914 0.21333 0.08273 -0.01511
|
|
201 15G-2 0.13618 0.25852 -0.03914 -0.11064 0.08273
|
|
202 15G+3 0.00000 -0.00795 -0.01376 -0.00915 -0.01584
|
|
203 15G-3 -0.22826 -0.13604 0.07854 -0.01236 0.00714
|
|
204 15G+4 0.14492 -0.07269 -0.13125 0.13125 0.08354
|
|
205 15G-4 0.25100 0.04731 0.07269 0.06802 -0.13125
|
|
206 4 H 1S 0.24307 -0.19281 -0.11132 0.05699 0.03290
|
|
207 2S -0.31933 0.35190 0.20317 -0.10372 -0.05988
|
|
208 3S -0.34629 -0.41536 -0.23981 0.06739 0.03891
|
|
209 4S -0.70860 -0.27434 -0.15839 0.20150 0.11633
|
|
210 5S 0.01081 -0.05114 -0.02952 0.00602 0.00348
|
|
211 6PX -0.04066 0.03476 0.03595 -0.01864 -0.02073
|
|
212 6PY -0.02347 0.03595 -0.00676 -0.02073 0.00530
|
|
213 6PZ 0.00691 -0.06026 -0.03479 0.03895 0.02249
|
|
214 7PX 0.02822 0.01446 0.01741 -0.00471 -0.02304
|
|
215 7PY 0.01630 0.01741 -0.00564 -0.02304 0.02189
|
|
216 7PZ 0.05817 -0.07033 -0.04061 0.03743 0.02161
|
|
217 8PX -0.31979 -0.09394 -0.07784 0.03787 0.10558
|
|
218 8PY -0.18463 -0.07784 -0.00406 0.10558 -0.08405
|
|
219 8PZ -0.39359 0.42096 0.24304 -0.22950 -0.13250
|
|
220 9PX -0.20778 -0.15014 -0.23256 0.10154 0.35093
|
|
221 9PY -0.11996 -0.23256 0.11839 0.35093 -0.30368
|
|
222 9PZ -0.50885 0.56471 0.32604 -0.38241 -0.22078
|
|
223 10D 0 -0.04195 -0.01631 -0.00941 -0.71510 -0.41286
|
|
224 10D+1 -0.23764 0.10885 0.45257 0.32943 0.18449
|
|
225 10D-1 -0.13720 0.45257 -0.41374 0.18449 0.11641
|
|
226 10D+2 0.02540 0.02577 -0.37611 -0.36471 -0.06492
|
|
227 10D-2 0.04399 -0.34636 0.02577 -0.48605 -0.36471
|
|
228 11D 0 0.10562 -0.01893 -0.01093 0.68717 0.39674
|
|
229 11D+1 0.16908 -0.11538 -0.42224 -0.29130 -0.16468
|
|
230 11D-1 0.09762 -0.42224 0.37218 -0.16468 -0.10115
|
|
231 11D+2 -0.04497 -0.03847 0.39415 0.34418 0.03523
|
|
232 11D-2 -0.07789 0.34973 -0.03847 0.43265 0.34418
|
|
233 12D 0 -0.32595 0.45844 0.26468 -0.54141 -0.31258
|
|
234 12D+1 -0.40359 0.39634 0.47979 -0.12428 -0.04021
|
|
235 12D-1 -0.23302 0.47979 -0.15768 -0.04021 -0.07785
|
|
236 12D+2 -0.13030 0.07763 -0.40667 -0.19373 0.26205
|
|
237 12D-2 -0.22568 -0.31703 0.07763 0.03835 -0.19373
|
|
238 13F 0 0.17566 -0.01431 -0.00826 -0.02151 -0.01242
|
|
239 13F+1 0.23097 -0.19297 -0.22579 0.14624 0.08145
|
|
240 13F-1 0.13335 -0.22579 0.06775 0.08145 0.05219
|
|
241 13F+2 0.05205 -0.06414 -0.04332 0.02174 0.00241
|
|
242 13F-2 0.09016 -0.11739 -0.06414 0.02752 0.02174
|
|
243 13F+3 0.00000 -0.12509 0.21666 0.06727 -0.11652
|
|
244 13F-3 0.23250 0.13008 0.07510 -0.03805 -0.02197
|
|
245 14F 0 -0.09410 0.00843 0.00487 0.06653 0.03841
|
|
246 14F+1 -0.25446 0.26608 0.27647 -0.18794 -0.11027
|
|
247 14F-1 -0.14691 0.27647 -0.05316 -0.11027 -0.06061
|
|
248 14F+2 -0.09914 0.06816 0.09796 -0.04623 0.00638
|
|
249 14F-2 -0.17171 0.17666 0.06816 -0.04701 -0.04623
|
|
250 14F+3 0.00000 0.12981 -0.22484 -0.08674 0.15024
|
|
251 14F-3 -0.30475 -0.09803 -0.05660 0.09534 0.05504
|
|
252 15G 0 0.21949 -0.13346 -0.07705 0.16919 0.09768
|
|
253 15G+1 -0.08586 0.07566 0.06716 0.04638 0.02972
|
|
254 15G-1 -0.04957 0.06716 -0.00190 0.02972 0.01206
|
|
255 15G+2 -0.07862 0.03914 0.21333 -0.08273 -0.01511
|
|
256 15G-2 -0.13618 0.25852 0.03914 -0.11064 -0.08273
|
|
257 15G+3 0.00000 -0.00795 0.01376 -0.00915 0.01584
|
|
258 15G-3 -0.22826 0.13604 0.07854 0.01236 0.00714
|
|
259 15G+4 0.14492 0.07269 -0.13125 -0.13125 0.08354
|
|
260 15G-4 -0.25100 0.04731 -0.07269 0.06802 0.13125
|
|
226 227 228 229 230
|
|
(A2)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 13.91841 13.94562 13.94562 13.95181 14.07442
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00228 0.00069
|
|
2 2S 0.00000 0.00000 0.00000 0.00576 -0.00841
|
|
3 3S 0.00000 0.00000 0.00000 0.05650 0.03206
|
|
4 4S 0.00000 0.00000 0.00000 0.31147 0.08276
|
|
5 5S 0.00000 0.00000 0.00000 -1.04780 -0.61331
|
|
6 6S 0.00000 0.00000 0.00000 1.42845 2.56131
|
|
7 7S 0.00000 0.00000 0.00000 -0.01919 0.13463
|
|
8 8PX 0.00000 0.08334 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.08334 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.04578 -0.00489
|
|
11 9PX 0.00000 0.08560 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.08560 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.08039 -0.04266
|
|
14 10PX 0.00000 -0.19557 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.19557 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.29290 -0.32821
|
|
17 11PX 0.00000 0.47019 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.47019 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.91958 0.63738
|
|
20 12PX 0.00000 0.10969 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.10969 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.06812 0.01642
|
|
23 13PX 0.00000 -0.03812 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.03812 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.06710 0.12515
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.19984 -0.85673
|
|
27 14D+1 0.00000 -0.02882 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.02882 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.59285 0.00000 0.00000
|
|
30 14D-2 0.00000 0.59285 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -1.00062 -1.46054
|
|
32 15D+1 0.00000 -0.54394 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.54394 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 1.43156 0.00000 0.00000
|
|
35 15D-2 0.00000 1.43156 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.04498 0.10319
|
|
37 16D+1 0.00000 0.02649 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.02649 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.02104 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.02104 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.04214 0.04986
|
|
42 17D+1 0.00000 0.04025 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.04025 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.06677 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.06677 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.11457 0.48703
|
|
47 18F+1 0.00000 -0.04123 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.04123 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.26490 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.26490 0.00000 0.00000 0.00000
|
|
51 18F+3 0.45054 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.31207 -0.13815
|
|
53 19F 0 0.00000 0.00000 0.00000 0.21274 0.42262
|
|
54 19F+1 0.00000 0.17802 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.17802 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.65413 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.65413 0.00000 0.00000 0.00000
|
|
58 19F+3 0.76462 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -0.33408 -0.18132
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.01062 0.03219
|
|
61 20F+1 0.00000 0.03565 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.03565 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.17423 0.00000 0.00000
|
|
64 20F-2 0.00000 -0.17423 0.00000 0.00000 0.00000
|
|
65 20F+3 0.13699 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.02212 -0.13314
|
|
67 21G 0 0.00000 0.00000 0.00000 0.22084 -0.08881
|
|
68 21G+1 0.00000 0.06048 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.06048 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.07166 0.00000 0.00000
|
|
71 21G-2 0.00000 0.07166 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.41995 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.07018 -0.14938
|
|
74 21G+4 0.00000 0.00000 0.13936 0.00000 0.00000
|
|
75 21G-4 0.00000 -0.13936 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.07428 0.21565
|
|
77 22G+1 0.00000 0.00549 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00549 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.10624 0.00000 0.00000
|
|
80 22G-2 0.00000 0.10624 0.00000 0.00000 0.00000
|
|
81 22G+3 -0.25506 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.05629 -0.02631
|
|
83 22G+4 0.00000 0.00000 0.11687 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.11687 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.06389 -0.09915
|
|
86 23H+1 0.00000 -0.06506 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.06506 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.02017 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.02017 0.00000 0.00000 0.00000
|
|
90 23H+3 0.13363 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.13595 0.24157
|
|
92 23H+4 0.00000 0.00000 -0.05727 0.00000 0.00000
|
|
93 23H-4 0.00000 0.05727 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.06479 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.06479 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.20089 -0.18655 -0.44055
|
|
97 2S 0.00000 0.00000 -0.41282 0.33162 0.85877
|
|
98 3S 0.00000 0.00000 0.62171 -0.34776 -0.90064
|
|
99 4S 0.00000 0.00000 0.58069 -0.17668 -0.43338
|
|
100 5S 0.00000 0.00000 0.06679 0.00254 -0.03701
|
|
101 6PX -0.07561 0.11881 0.00000 0.00000 0.00000
|
|
102 6PY 0.00000 0.00000 0.01854 -0.00242 -0.04990
|
|
103 6PZ 0.00000 0.00000 -0.02805 0.05372 0.09621
|
|
104 7PX -0.06507 0.09151 0.00000 0.00000 0.00000
|
|
105 7PY 0.00000 0.00000 0.01656 0.02837 0.00911
|
|
106 7PZ 0.00000 0.00000 -0.02468 0.03561 0.06049
|
|
107 8PX 0.41450 -0.51137 0.00000 0.00000 0.00000
|
|
108 8PY 0.00000 0.00000 -0.13363 -0.15708 -0.07162
|
|
109 8PZ 0.00000 0.00000 0.14974 -0.21714 -0.30270
|
|
110 9PX 0.59872 -0.91919 0.00000 0.00000 0.00000
|
|
111 9PY 0.00000 0.00000 -0.33142 -0.07604 -0.00063
|
|
112 9PZ 0.00000 0.00000 0.28982 -0.38458 -0.86998
|
|
113 10D 0 0.00000 0.00000 -0.14247 -0.62950 0.17755
|
|
114 10D+1 0.69600 -0.63459 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00000 -0.17283 -0.22731 0.35734
|
|
116 10D+2 0.00000 0.00000 0.06667 0.35174 -0.38586
|
|
117 10D-2 0.03360 0.14719 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00000 0.00000 0.11765 0.61896 -0.16486
|
|
119 11D+1 -0.67724 0.65969 0.00000 0.00000 0.00000
|
|
120 11D-1 0.00000 0.00000 0.17391 0.19282 -0.43060
|
|
121 11D+2 0.00000 0.00000 -0.06320 -0.33839 0.37837
|
|
122 11D-2 -0.00330 -0.22421 0.00000 0.00000 0.00000
|
|
123 12D 0 0.00000 0.00000 0.05412 -0.69763 -0.29230
|
|
124 12D+1 0.69114 -0.84353 0.00000 0.00000 0.00000
|
|
125 12D-1 0.00000 0.00000 -0.24422 0.01946 0.65741
|
|
126 12D+2 0.00000 0.00000 -0.06850 -0.03534 -0.52786
|
|
127 12D-2 -0.52584 0.95187 0.00000 0.00000 0.00000
|
|
128 13F 0 0.00000 0.00000 -0.04576 0.18245 -0.04364
|
|
129 13F+1 -0.09982 0.07795 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 0.09676 -0.25077 -0.22784
|
|
131 13F+2 0.00000 0.00000 0.06191 0.01981 -0.09611
|
|
132 13F-2 0.27044 -0.51603 0.00000 0.00000 0.00000
|
|
133 13F+3 0.16556 -0.40162 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.04292 -0.09173 -0.28084
|
|
135 14F 0 0.00000 0.00000 0.04511 -0.20417 0.00382
|
|
136 14F+1 0.09758 -0.07909 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00000 0.00000 -0.11081 0.30618 0.33885
|
|
138 14F+2 0.00000 0.00000 -0.07245 -0.03718 0.09234
|
|
139 14F-2 -0.34387 0.59694 0.00000 0.00000 0.00000
|
|
140 14F+3 -0.25538 0.51196 0.00000 0.00000 0.00000
|
|
141 14F-3 0.00000 0.00000 -0.00101 0.13466 0.35330
|
|
142 15G 0 0.00000 0.00000 -0.02181 0.02347 0.05230
|
|
143 15G+1 -0.05668 0.09094 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 -0.04991 0.17050 0.16080
|
|
145 15G+2 0.00000 0.00000 -0.03230 0.10897 0.18612
|
|
146 15G-2 -0.10131 0.11243 0.00000 0.00000 0.00000
|
|
147 15G+3 -0.25071 0.39231 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.05856 0.05808 0.03881
|
|
149 15G+4 0.00000 0.00000 0.05198 0.11197 0.21291
|
|
150 15G-4 0.16196 -0.29495 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.00000 0.17398 -0.10045 -0.18655 -0.44055
|
|
152 2S 0.00000 -0.35752 0.20641 0.33162 0.85877
|
|
153 3S 0.00000 0.53842 -0.31085 -0.34776 -0.90064
|
|
154 4S 0.00000 0.50289 -0.29034 -0.17668 -0.43338
|
|
155 5S 0.00000 0.05785 -0.03340 0.00254 -0.03701
|
|
156 6PX 0.03780 0.04361 0.04342 -0.00210 -0.04322
|
|
157 6PY 0.06548 0.04342 0.09374 0.00121 0.02495
|
|
158 6PZ 0.00000 -0.02429 0.01403 0.05372 0.09621
|
|
159 7PX 0.03254 0.03530 0.03245 0.02457 0.00789
|
|
160 7PY 0.05636 0.03245 0.07277 -0.01419 -0.00455
|
|
161 7PZ 0.00000 -0.02137 0.01234 0.03561 0.06049
|
|
162 8PX -0.20725 -0.22806 -0.16357 -0.13603 -0.06202
|
|
163 8PY -0.35896 -0.16357 -0.41694 0.07854 0.03581
|
|
164 8PZ 0.00000 0.12968 -0.07487 -0.21714 -0.30270
|
|
165 9PX -0.29936 -0.47836 -0.25451 -0.06585 -0.00054
|
|
166 9PY -0.51851 -0.25451 -0.77224 0.03802 0.00031
|
|
167 9PZ 0.00000 0.25099 -0.14491 -0.38458 -0.86998
|
|
168 10D 0 0.00000 -0.12338 0.07123 -0.62950 0.17755
|
|
169 10D+1 -0.34800 -0.28827 -0.19995 -0.19686 0.30946
|
|
170 10D-1 -0.60275 -0.19995 -0.51915 0.11366 -0.17867
|
|
171 10D+2 -0.02910 0.03487 0.12706 -0.17587 0.19293
|
|
172 10D-2 -0.01680 0.08680 0.03487 0.30461 -0.33416
|
|
173 11D 0 0.00000 0.10189 -0.05882 0.61896 -0.16486
|
|
174 11D+1 0.33862 0.29536 0.21035 0.16699 -0.37291
|
|
175 11D-1 0.58650 0.21035 0.53824 -0.09641 0.21530
|
|
176 11D+2 0.00285 -0.06972 -0.18396 0.16919 -0.18919
|
|
177 11D-2 0.00165 -0.10345 -0.06972 -0.29305 0.32768
|
|
178 12D 0 0.00000 0.04687 -0.02706 -0.69763 -0.29230
|
|
179 12D+1 -0.34557 -0.39405 -0.25951 0.01685 0.56933
|
|
180 12D-1 -0.59855 -0.25951 -0.69370 -0.00973 -0.32870
|
|
181 12D+2 0.45539 0.44183 0.69678 0.01767 0.26393
|
|
182 12D-2 0.26292 0.18659 0.44183 -0.03060 -0.45714
|
|
183 13F 0 0.00000 -0.03963 0.02288 0.18245 -0.04364
|
|
184 13F+1 0.04991 0.09205 -0.00814 -0.21718 -0.19731
|
|
185 13F-1 0.08645 -0.00814 0.08265 0.12539 0.11392
|
|
186 13F+2 -0.23420 -0.25026 -0.37155 -0.00990 0.04806
|
|
187 13F-2 -0.13522 -0.08257 -0.25026 0.01716 -0.08324
|
|
188 13F+3 0.16556 0.20081 0.34781 0.00000 0.00000
|
|
189 13F-3 0.00000 0.03717 -0.02146 -0.09173 -0.28084
|
|
190 14F 0 0.00000 0.03907 -0.02256 -0.20417 0.00382
|
|
191 14F+1 -0.04879 -0.10288 0.01374 0.26516 0.29346
|
|
192 14F-1 -0.08451 0.01374 -0.08702 -0.15309 -0.16943
|
|
193 14F+2 0.29780 0.28985 0.42959 0.01859 -0.04617
|
|
194 14F-2 0.17194 0.09490 0.28985 -0.03220 0.07997
|
|
195 14F+3 -0.25538 -0.25598 -0.44337 0.00000 0.00000
|
|
196 14F-3 0.00000 -0.00087 0.00050 0.13466 0.35330
|
|
197 15G 0 0.00000 -0.01888 0.01090 0.02347 0.05230
|
|
198 15G+1 0.02834 -0.01470 0.06099 0.14766 0.13925
|
|
199 15G-1 0.04909 0.06099 0.05573 -0.08525 -0.08040
|
|
200 15G+2 0.08774 0.06267 0.07625 -0.05449 -0.09306
|
|
201 15G-2 0.05066 0.00388 0.06267 0.09437 0.16118
|
|
202 15G+3 -0.25071 -0.19615 -0.33975 0.00000 0.00000
|
|
203 15G-3 0.00000 0.05072 -0.02928 0.05808 0.03881
|
|
204 15G+4 0.14026 0.10521 0.23421 -0.05598 -0.10646
|
|
205 15G-4 -0.08098 -0.11272 -0.10521 -0.09697 -0.18439
|
|
206 4 H 1S 0.00000 -0.17398 -0.10045 -0.18655 -0.44055
|
|
207 2S 0.00000 0.35752 0.20641 0.33162 0.85877
|
|
208 3S 0.00000 -0.53842 -0.31085 -0.34776 -0.90064
|
|
209 4S 0.00000 -0.50289 -0.29034 -0.17668 -0.43338
|
|
210 5S 0.00000 -0.05785 -0.03340 0.00254 -0.03701
|
|
211 6PX 0.03780 0.04361 -0.04342 0.00210 0.04322
|
|
212 6PY -0.06548 -0.04342 0.09374 0.00121 0.02495
|
|
213 6PZ 0.00000 0.02429 0.01403 0.05372 0.09621
|
|
214 7PX 0.03254 0.03530 -0.03245 -0.02457 -0.00789
|
|
215 7PY -0.05636 -0.03245 0.07277 -0.01419 -0.00455
|
|
216 7PZ 0.00000 0.02137 0.01234 0.03561 0.06049
|
|
217 8PX -0.20725 -0.22806 0.16357 0.13603 0.06202
|
|
218 8PY 0.35896 0.16357 -0.41694 0.07854 0.03581
|
|
219 8PZ 0.00000 -0.12968 -0.07487 -0.21714 -0.30270
|
|
220 9PX -0.29936 -0.47836 0.25451 0.06585 0.00054
|
|
221 9PY 0.51851 0.25451 -0.77224 0.03802 0.00031
|
|
222 9PZ 0.00000 -0.25099 -0.14491 -0.38458 -0.86998
|
|
223 10D 0 0.00000 0.12338 0.07123 -0.62950 0.17755
|
|
224 10D+1 -0.34800 -0.28827 0.19995 0.19686 -0.30946
|
|
225 10D-1 0.60275 0.19995 -0.51915 0.11366 -0.17867
|
|
226 10D+2 0.02910 -0.03487 0.12706 -0.17587 0.19293
|
|
227 10D-2 -0.01680 0.08680 -0.03487 -0.30461 0.33416
|
|
228 11D 0 0.00000 -0.10189 -0.05882 0.61896 -0.16486
|
|
229 11D+1 0.33862 0.29536 -0.21035 -0.16699 0.37291
|
|
230 11D-1 -0.58650 -0.21035 0.53824 -0.09641 0.21530
|
|
231 11D+2 -0.00285 0.06972 -0.18396 0.16919 -0.18919
|
|
232 11D-2 0.00165 -0.10345 0.06972 0.29305 -0.32768
|
|
233 12D 0 0.00000 -0.04687 -0.02706 -0.69763 -0.29230
|
|
234 12D+1 -0.34557 -0.39405 0.25951 -0.01685 -0.56933
|
|
235 12D-1 0.59855 0.25951 -0.69370 -0.00973 -0.32870
|
|
236 12D+2 -0.45539 -0.44183 0.69678 0.01767 0.26393
|
|
237 12D-2 0.26292 0.18659 -0.44183 0.03060 0.45714
|
|
238 13F 0 0.00000 0.03963 0.02288 0.18245 -0.04364
|
|
239 13F+1 0.04991 0.09205 0.00814 0.21718 0.19731
|
|
240 13F-1 -0.08645 0.00814 0.08265 0.12539 0.11392
|
|
241 13F+2 0.23420 0.25026 -0.37155 -0.00990 0.04806
|
|
242 13F-2 -0.13522 -0.08257 0.25026 -0.01716 0.08324
|
|
243 13F+3 0.16556 0.20081 -0.34781 0.00000 0.00000
|
|
244 13F-3 0.00000 -0.03717 -0.02146 -0.09173 -0.28084
|
|
245 14F 0 0.00000 -0.03907 -0.02256 -0.20417 0.00382
|
|
246 14F+1 -0.04879 -0.10288 -0.01374 -0.26516 -0.29346
|
|
247 14F-1 0.08451 -0.01374 -0.08702 -0.15309 -0.16943
|
|
248 14F+2 -0.29780 -0.28985 0.42959 0.01859 -0.04617
|
|
249 14F-2 0.17194 0.09490 -0.28985 0.03220 -0.07997
|
|
250 14F+3 -0.25538 -0.25598 0.44337 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00087 0.00050 0.13466 0.35330
|
|
252 15G 0 0.00000 0.01888 0.01090 0.02347 0.05230
|
|
253 15G+1 0.02834 -0.01470 -0.06099 -0.14766 -0.13925
|
|
254 15G-1 -0.04909 -0.06099 0.05573 -0.08525 -0.08040
|
|
255 15G+2 -0.08774 -0.06267 0.07625 -0.05449 -0.09306
|
|
256 15G-2 0.05066 0.00388 -0.06267 -0.09437 -0.16118
|
|
257 15G+3 -0.25071 -0.19615 0.33975 0.00000 0.00000
|
|
258 15G-3 0.00000 -0.05072 -0.02928 0.05808 0.03881
|
|
259 15G+4 -0.14026 -0.10521 0.23421 -0.05598 -0.10646
|
|
260 15G-4 -0.08098 -0.11272 0.10521 0.09697 0.18439
|
|
231 232 233 234 235
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 14.08049 14.08049 14.15531 14.19934 14.20356
|
|
1 1 P 1S 0.00000 0.00000 -0.01106 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02795 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.28163 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.62824 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.42239 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 10.06085 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 3.91112 0.00000 0.00000
|
|
8 8PX 0.17728 0.00000 0.00000 0.00000 -0.15480
|
|
9 8PY 0.00000 0.17728 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.10998 0.00000 0.00000
|
|
11 9PX 0.22152 0.00000 0.00000 0.00000 -0.22764
|
|
12 9PY 0.00000 0.22152 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.16297 0.00000 0.00000
|
|
14 10PX 0.12729 0.00000 0.00000 0.00000 -0.56142
|
|
15 10PY 0.00000 0.12729 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.61691 0.00000 0.00000
|
|
17 11PX -1.07405 0.00000 0.00000 0.00000 2.31166
|
|
18 11PY 0.00000 -1.07405 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 -3.14080 0.00000 0.00000
|
|
20 12PX -0.58814 0.00000 0.00000 0.00000 4.40354
|
|
21 12PY 0.00000 -0.58814 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 -4.78743 0.00000 0.00000
|
|
23 13PX -0.02507 0.00000 0.00000 0.00000 0.35218
|
|
24 13PY 0.00000 -0.02507 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.71236 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.36259 0.00000 0.00000
|
|
27 14D+1 0.02041 0.00000 0.00000 0.00000 -1.67228
|
|
28 14D-1 0.00000 0.02041 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.18776 0.00000 0.00000 0.00000
|
|
30 14D-2 0.18776 0.00000 0.00000 0.00000 -1.01973
|
|
31 15D 0 0.00000 0.00000 0.60227 0.00000 0.00000
|
|
32 15D+1 0.88181 0.00000 0.00000 0.00000 -1.19417
|
|
33 15D-1 0.00000 0.88181 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.11987 0.00000 0.00000 0.00000
|
|
35 15D-2 0.11987 0.00000 0.00000 0.00000 -0.34804
|
|
36 16D 0 0.00000 0.00000 -0.10533 0.00000 0.00000
|
|
37 16D+1 0.31193 0.00000 0.00000 0.00000 -0.23427
|
|
38 16D-1 0.00000 0.31193 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.20137 0.00000 0.00000 0.00000
|
|
40 16D-2 0.20137 0.00000 0.00000 0.00000 -0.17112
|
|
41 17D 0 0.00000 0.00000 0.00510 0.00000 0.00000
|
|
42 17D+1 -0.14391 0.00000 0.00000 0.00000 0.09743
|
|
43 17D-1 0.00000 -0.14391 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.04947 0.00000 0.00000 0.00000
|
|
45 17D-2 -0.04947 0.00000 0.00000 0.00000 0.01881
|
|
46 18F 0 0.00000 0.00000 0.14175 0.00000 0.00000
|
|
47 18F+1 0.15123 0.00000 0.00000 0.00000 0.21581
|
|
48 18F-1 0.00000 0.15123 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.07109 0.00000 0.00000 0.00000
|
|
50 18F-2 -0.07109 0.00000 0.00000 0.00000 0.37404
|
|
51 18F+3 0.00000 0.00000 0.00000 0.12099 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.26051 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.02153 0.00000 0.00000
|
|
54 19F+1 -0.44235 0.00000 0.00000 0.00000 -0.35982
|
|
55 19F-1 0.00000 -0.44235 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 -0.36399 0.00000 0.00000 0.00000
|
|
57 19F-2 -0.36399 0.00000 0.00000 0.00000 0.05067
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.47333 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.04273 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.20065 0.00000 0.00000
|
|
61 20F+1 -0.27547 0.00000 0.00000 0.00000 0.10388
|
|
62 20F-1 0.00000 -0.27547 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.17591 0.00000 0.00000 0.00000
|
|
64 20F-2 -0.17591 0.00000 0.00000 0.00000 0.04708
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.24892 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.20435 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.04651 0.00000 0.00000
|
|
68 21G+1 -0.10208 0.00000 0.00000 0.00000 0.23881
|
|
69 21G-1 0.00000 -0.10208 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.26108 0.00000 0.00000 0.00000
|
|
71 21G-2 0.26108 0.00000 0.00000 0.00000 -0.21160
|
|
72 21G+3 0.00000 0.00000 0.00000 0.04467 0.00000
|
|
73 21G-3 0.00000 0.00000 0.01797 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.04041 0.00000 0.00000 0.00000
|
|
75 21G-4 0.04041 0.00000 0.00000 0.00000 -0.32018
|
|
76 22G 0 0.00000 0.00000 -0.10232 0.00000 0.00000
|
|
77 22G+1 0.19206 0.00000 0.00000 0.00000 0.11842
|
|
78 22G-1 0.00000 0.19206 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.28987 0.00000 0.00000 0.00000
|
|
80 22G-2 0.28987 0.00000 0.00000 0.00000 -0.00184
|
|
81 22G+3 0.00000 0.00000 0.00000 0.42610 0.00000
|
|
82 22G-3 0.00000 0.00000 0.06706 0.00000 0.00000
|
|
83 22G+4 0.00000 0.09406 0.00000 0.00000 0.00000
|
|
84 22G-4 -0.09406 0.00000 0.00000 0.00000 -0.21986
|
|
85 23H 0 0.00000 0.00000 0.03661 0.00000 0.00000
|
|
86 23H+1 0.07859 0.00000 0.00000 0.00000 -0.06420
|
|
87 23H-1 0.00000 0.07859 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.15089 0.00000 0.00000 0.00000
|
|
89 23H-2 -0.15089 0.00000 0.00000 0.00000 0.19317
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.12503 0.00000
|
|
91 23H-3 0.00000 0.00000 0.03121 0.00000 0.00000
|
|
92 23H+4 0.00000 0.01151 0.00000 0.00000 0.00000
|
|
93 23H-4 -0.01151 0.00000 0.00000 0.00000 0.22050
|
|
94 23H+5 -0.08130 0.00000 0.00000 0.00000 0.14968
|
|
95 23H-5 0.00000 0.08130 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.31741 -0.81168 0.00000 0.00000
|
|
97 2S 0.00000 -0.68822 1.81063 0.00000 0.00000
|
|
98 3S 0.00000 0.78912 -2.27002 0.00000 0.00000
|
|
99 4S 0.00000 1.86482 -4.03864 0.00000 0.00000
|
|
100 5S 0.00000 0.04726 -0.42697 0.00000 0.00000
|
|
101 6PX 0.03538 0.00000 0.00000 0.09199 0.02089
|
|
102 6PY 0.00000 0.12483 -0.17663 0.00000 0.00000
|
|
103 6PZ 0.00000 0.02988 0.07503 0.00000 0.00000
|
|
104 7PX 0.00884 0.00000 0.00000 0.01577 0.04482
|
|
105 7PY 0.00000 0.09111 -0.14134 0.00000 0.00000
|
|
106 7PZ 0.00000 -0.00895 0.06247 0.00000 0.00000
|
|
107 8PX -0.03422 0.00000 0.00000 -0.17143 -0.26929
|
|
108 8PY 0.00000 -0.55168 0.77408 0.00000 0.00000
|
|
109 8PZ 0.00000 0.04258 -0.34369 0.00000 0.00000
|
|
110 9PX -0.32507 0.00000 0.00000 -0.40863 -0.50115
|
|
111 9PY 0.00000 -1.59341 2.45231 0.00000 0.00000
|
|
112 9PZ 0.00000 0.36482 -1.00972 0.00000 0.00000
|
|
113 10D 0 0.00000 -0.23089 0.05253 0.00000 0.00000
|
|
114 10D+1 0.32298 0.00000 0.00000 0.47113 0.50908
|
|
115 10D-1 0.00000 0.01521 0.12256 0.00000 0.00000
|
|
116 10D+2 0.00000 -0.37855 0.37589 0.00000 0.00000
|
|
117 10D-2 0.28425 0.00000 0.00000 0.42984 0.54908
|
|
118 11D 0 0.00000 0.29907 -0.08459 0.00000 0.00000
|
|
119 11D+1 -0.32703 0.00000 0.00000 -0.46623 -0.49150
|
|
120 11D-1 0.00000 -0.00162 -0.17694 0.00000 0.00000
|
|
121 11D+2 0.00000 0.43760 -0.45616 0.00000 0.00000
|
|
122 11D-2 -0.34304 0.00000 0.00000 -0.51206 -0.52425
|
|
123 12D 0 0.00000 -0.84220 0.35255 0.00000 0.00000
|
|
124 12D+1 0.27437 0.00000 0.00000 0.02489 -0.28533
|
|
125 12D-1 0.00000 -0.31797 0.75454 0.00000 0.00000
|
|
126 12D+2 0.00000 -1.00321 1.06399 0.00000 0.00000
|
|
127 12D-2 0.47784 0.00000 0.00000 0.79462 0.55282
|
|
128 13F 0 0.00000 0.18879 -0.14286 0.00000 0.00000
|
|
129 13F+1 -0.11803 0.00000 0.00000 -0.10936 0.16782
|
|
130 13F-1 0.00000 -0.41903 0.09658 0.00000 0.00000
|
|
131 13F+2 0.00000 0.13834 -0.16170 0.00000 0.00000
|
|
132 13F-2 0.09926 0.00000 0.00000 -0.07381 -0.20571
|
|
133 13F+3 -0.24586 0.00000 0.00000 -0.37331 -0.04182
|
|
134 13F-3 0.00000 -0.18459 0.23346 0.00000 0.00000
|
|
135 14F 0 0.00000 -0.31929 0.21302 0.00000 0.00000
|
|
136 14F+1 0.14424 0.00000 0.00000 0.07972 -0.27106
|
|
137 14F-1 0.00000 0.53709 -0.10804 0.00000 0.00000
|
|
138 14F+2 0.00000 -0.22998 0.26980 0.00000 0.00000
|
|
139 14F-2 -0.09301 0.00000 0.00000 0.20158 0.39490
|
|
140 14F+3 0.28320 0.00000 0.00000 0.45904 0.07453
|
|
141 14F-3 0.00000 0.32102 -0.32377 0.00000 0.00000
|
|
142 15G 0 0.00000 0.05993 0.00807 0.00000 0.00000
|
|
143 15G+1 0.03145 0.00000 0.00000 0.04726 -0.02728
|
|
144 15G-1 0.00000 0.43933 -0.12066 0.00000 0.00000
|
|
145 15G+2 0.00000 0.21331 0.01561 0.00000 0.00000
|
|
146 15G-2 -0.09289 0.00000 0.00000 0.04518 0.34495
|
|
147 15G+3 0.02810 0.00000 0.00000 0.25777 0.25590
|
|
148 15G-3 0.00000 0.22050 -0.12334 0.00000 0.00000
|
|
149 15G+4 0.00000 0.20109 -0.10133 0.00000 0.00000
|
|
150 15G-4 -0.19402 0.00000 0.00000 -0.23924 0.03845
|
|
151 3 H 1S 0.27488 -0.15870 -0.81168 0.00000 -0.35944
|
|
152 2S -0.59602 0.34411 1.81063 0.00000 0.89229
|
|
153 3S 0.68339 -0.39456 -2.27002 0.00000 -1.77115
|
|
154 4S 1.61498 -0.93241 -4.03864 0.00000 -3.97167
|
|
155 5S 0.04093 -0.02363 -0.42697 0.00000 -0.00969
|
|
156 6PX 0.10246 -0.03873 -0.15297 -0.04600 0.00184
|
|
157 6PY -0.03873 0.05774 0.08832 -0.07967 0.01099
|
|
158 6PZ 0.02588 -0.01494 0.07503 0.00000 0.08972
|
|
159 7PX 0.07054 -0.03562 -0.12240 -0.00789 -0.06234
|
|
160 7PY -0.03562 0.02941 0.07067 -0.01366 0.06187
|
|
161 7PZ -0.00775 0.00447 0.06247 0.00000 0.05485
|
|
162 8PX -0.42232 0.22407 0.67037 0.08571 0.39434
|
|
163 8PY 0.22407 -0.16359 -0.38704 0.14846 -0.38315
|
|
164 8PZ 0.03688 -0.02129 -0.34369 0.00000 -0.44979
|
|
165 9PX -1.27632 0.54921 2.12377 0.20432 1.32194
|
|
166 9PY 0.54921 -0.64215 -1.22616 0.35389 -1.05256
|
|
167 9PZ 0.31594 -0.18241 -1.00972 0.00000 -1.34519
|
|
168 10D 0 -0.19996 0.11545 0.05253 0.00000 0.00419
|
|
169 10D+1 0.09215 0.13327 0.10614 -0.23557 0.40258
|
|
170 10D-1 0.13327 0.24604 -0.06128 -0.40801 0.06149
|
|
171 10D+2 0.28700 0.11855 -0.18794 -0.37225 0.15295
|
|
172 10D-2 -0.21285 0.28700 0.32553 -0.21492 0.28417
|
|
173 11D 0 0.25901 -0.14954 -0.08459 0.00000 0.04844
|
|
174 11D+1 -0.08297 -0.14091 -0.15323 0.23312 -0.44044
|
|
175 11D-1 -0.14091 -0.24568 0.08847 0.40377 -0.02948
|
|
176 11D+2 -0.33803 -0.14788 0.22808 0.44346 -0.15040
|
|
177 11D-2 0.24244 -0.33803 -0.39504 0.25603 -0.26375
|
|
178 12D 0 -0.72937 0.42110 0.35255 0.00000 -0.19480
|
|
179 12D+1 -0.16989 0.25649 0.65345 -0.01245 0.74238
|
|
180 12D-1 0.25649 0.12628 -0.37727 -0.02156 -0.59334
|
|
181 12D+2 0.64131 0.10757 -0.53199 -0.68816 0.01294
|
|
182 12D-2 -0.63295 0.64131 0.92144 -0.39731 0.53041
|
|
183 13F 0 0.16350 -0.09440 -0.14286 0.00000 -0.09997
|
|
184 13F+1 -0.34378 0.13034 0.08364 0.05468 -0.17077
|
|
185 13F-1 0.13034 -0.19328 -0.04829 0.09470 0.19548
|
|
186 13F+2 -0.01692 0.10903 0.08085 0.06393 0.00842
|
|
187 13F-2 0.12857 -0.01692 -0.14004 0.03691 -0.22029
|
|
188 13F+3 0.12293 0.21292 0.00000 -0.37331 0.02091
|
|
189 13F-3 -0.15986 0.09229 0.23346 0.00000 0.08978
|
|
190 14F 0 -0.27651 0.15965 0.21302 0.00000 0.14949
|
|
191 14F+1 0.43888 -0.17011 -0.09356 -0.03986 0.18962
|
|
192 14F-1 -0.17011 0.24246 0.05402 -0.06904 -0.26597
|
|
193 14F+2 0.05931 -0.12725 -0.13490 -0.17457 0.01882
|
|
194 14F-2 -0.19573 0.05931 0.23365 -0.10079 0.36230
|
|
195 14F+3 -0.14160 -0.24526 0.00000 0.45904 -0.03727
|
|
196 14F-3 0.27801 -0.16051 -0.32377 0.00000 -0.15591
|
|
197 15G 0 0.05190 -0.02996 0.00807 0.00000 0.12257
|
|
198 15G+1 0.33736 -0.17662 -0.10449 -0.02363 -0.04746
|
|
199 15G-1 -0.17662 0.13342 0.06033 -0.04093 0.01165
|
|
200 15G+2 -0.13259 -0.01634 -0.00781 -0.03913 0.07890
|
|
201 15G-2 0.13676 -0.13259 0.01352 -0.02259 0.20829
|
|
202 15G+3 -0.01405 -0.02434 0.00000 0.25777 -0.12795
|
|
203 15G-3 0.19096 -0.11025 -0.12334 0.00000 -0.14320
|
|
204 15G+4 -0.00307 0.19579 0.05066 -0.20719 0.04883
|
|
205 15G-4 -0.19933 0.00307 0.08775 0.11962 0.12302
|
|
206 4 H 1S -0.27488 -0.15870 -0.81168 0.00000 0.35944
|
|
207 2S 0.59602 0.34411 1.81063 0.00000 -0.89229
|
|
208 3S -0.68339 -0.39456 -2.27002 0.00000 1.77115
|
|
209 4S -1.61498 -0.93241 -4.03864 0.00000 3.97167
|
|
210 5S -0.04093 -0.02363 -0.42697 0.00000 0.00969
|
|
211 6PX 0.10246 0.03873 0.15297 -0.04600 0.00184
|
|
212 6PY 0.03873 0.05774 0.08832 0.07967 -0.01099
|
|
213 6PZ -0.02588 -0.01494 0.07503 0.00000 -0.08972
|
|
214 7PX 0.07054 0.03562 0.12240 -0.00789 -0.06234
|
|
215 7PY 0.03562 0.02941 0.07067 0.01366 -0.06187
|
|
216 7PZ 0.00775 0.00447 0.06247 0.00000 -0.05485
|
|
217 8PX -0.42232 -0.22407 -0.67037 0.08571 0.39434
|
|
218 8PY -0.22407 -0.16359 -0.38704 -0.14846 0.38315
|
|
219 8PZ -0.03688 -0.02129 -0.34369 0.00000 0.44979
|
|
220 9PX -1.27632 -0.54921 -2.12377 0.20432 1.32194
|
|
221 9PY -0.54921 -0.64215 -1.22616 -0.35389 1.05256
|
|
222 9PZ -0.31594 -0.18241 -1.00972 0.00000 1.34519
|
|
223 10D 0 0.19996 0.11545 0.05253 0.00000 -0.00419
|
|
224 10D+1 0.09215 -0.13327 -0.10614 -0.23557 0.40258
|
|
225 10D-1 -0.13327 0.24604 -0.06128 0.40801 -0.06149
|
|
226 10D+2 -0.28700 0.11855 -0.18794 0.37225 -0.15295
|
|
227 10D-2 -0.21285 -0.28700 -0.32553 -0.21492 0.28417
|
|
228 11D 0 -0.25901 -0.14954 -0.08459 0.00000 -0.04844
|
|
229 11D+1 -0.08297 0.14091 0.15323 0.23312 -0.44044
|
|
230 11D-1 0.14091 -0.24568 0.08847 -0.40377 0.02948
|
|
231 11D+2 0.33803 -0.14788 0.22808 -0.44346 0.15040
|
|
232 11D-2 0.24244 0.33803 0.39504 0.25603 -0.26375
|
|
233 12D 0 0.72937 0.42110 0.35255 0.00000 0.19480
|
|
234 12D+1 -0.16989 -0.25649 -0.65345 -0.01245 0.74238
|
|
235 12D-1 -0.25649 0.12628 -0.37727 0.02156 0.59334
|
|
236 12D+2 -0.64131 0.10757 -0.53199 0.68816 -0.01294
|
|
237 12D-2 -0.63295 -0.64131 -0.92144 -0.39731 0.53041
|
|
238 13F 0 -0.16350 -0.09440 -0.14286 0.00000 0.09997
|
|
239 13F+1 -0.34378 -0.13034 -0.08364 0.05468 -0.17077
|
|
240 13F-1 -0.13034 -0.19328 -0.04829 -0.09470 -0.19548
|
|
241 13F+2 0.01692 0.10903 0.08085 -0.06393 -0.00842
|
|
242 13F-2 0.12857 0.01692 0.14004 0.03691 -0.22029
|
|
243 13F+3 0.12293 -0.21292 0.00000 -0.37331 0.02091
|
|
244 13F-3 0.15986 0.09229 0.23346 0.00000 -0.08978
|
|
245 14F 0 0.27651 0.15965 0.21302 0.00000 -0.14949
|
|
246 14F+1 0.43888 0.17011 0.09356 -0.03986 0.18962
|
|
247 14F-1 0.17011 0.24246 0.05402 0.06904 0.26597
|
|
248 14F+2 -0.05931 -0.12725 -0.13490 0.17457 -0.01882
|
|
249 14F-2 -0.19573 -0.05931 -0.23365 -0.10079 0.36230
|
|
250 14F+3 -0.14160 0.24526 0.00000 0.45904 -0.03727
|
|
251 14F-3 -0.27801 -0.16051 -0.32377 0.00000 0.15591
|
|
252 15G 0 -0.05190 -0.02996 0.00807 0.00000 -0.12257
|
|
253 15G+1 0.33736 0.17662 0.10449 -0.02363 -0.04746
|
|
254 15G-1 0.17662 0.13342 0.06033 0.04093 -0.01165
|
|
255 15G+2 0.13259 -0.01634 -0.00781 0.03913 -0.07890
|
|
256 15G-2 0.13676 0.13259 -0.01352 -0.02259 0.20829
|
|
257 15G+3 -0.01405 0.02434 0.00000 0.25777 -0.12795
|
|
258 15G-3 -0.19096 -0.11025 -0.12334 0.00000 0.14320
|
|
259 15G+4 0.00307 0.19579 0.05066 0.20719 -0.04883
|
|
260 15G-4 -0.19933 -0.00307 -0.08775 0.11962 0.12302
|
|
236 237 238 239 240
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 14.20356 14.28330 14.28330 14.65409 14.65409
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.07257 0.05059 0.00000
|
|
9 8PY 0.15480 0.07257 0.00000 0.00000 0.05059
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.09744 0.05273 0.00000
|
|
12 9PY 0.22764 0.09744 0.00000 0.00000 0.05273
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.32129 -0.10779 0.00000
|
|
15 10PY 0.56142 0.32129 0.00000 0.00000 -0.10779
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 1.92660 0.33971 0.00000
|
|
18 11PY -2.31166 -1.92660 0.00000 0.00000 0.33971
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 4.50470 0.07661 0.00000
|
|
21 12PY -4.40354 -4.50470 0.00000 0.00000 0.07661
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.37299 0.02297 0.00000
|
|
24 13PY -0.35218 -0.37299 0.00000 0.00000 0.02297
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -1.66104 0.12370 0.00000
|
|
28 14D-1 1.67228 1.66104 0.00000 0.00000 0.12370
|
|
29 14D+2 1.01973 0.96561 0.00000 0.00000 -0.40102
|
|
30 14D-2 0.00000 0.00000 -0.96561 -0.40102 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -1.27950 -0.69130 0.00000
|
|
33 15D-1 1.19417 1.27950 0.00000 0.00000 -0.69130
|
|
34 15D+2 0.34804 1.01634 0.00000 0.00000 1.27049
|
|
35 15D-2 0.00000 0.00000 -1.01634 1.27049 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.01340 0.04059 0.00000
|
|
38 16D-1 0.23427 0.01340 0.00000 0.00000 0.04059
|
|
39 16D+2 0.17112 0.11809 0.00000 0.00000 -0.14682
|
|
40 16D-2 0.00000 0.00000 -0.11809 -0.14682 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.01794 0.06180 0.00000
|
|
43 17D-1 -0.09743 0.01794 0.00000 0.00000 0.06180
|
|
44 17D+2 -0.01881 -0.06310 0.00000 0.00000 -0.06943
|
|
45 17D-2 0.00000 0.00000 0.06310 -0.06943 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.21386 -0.20196 0.00000
|
|
48 18F-1 -0.21581 -0.21386 0.00000 0.00000 -0.20196
|
|
49 18F+2 -0.37404 -0.25539 0.00000 0.00000 0.28172
|
|
50 18F-2 0.00000 0.00000 0.25539 0.28172 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.18036 0.71303 0.00000
|
|
55 19F-1 0.35982 -0.18036 0.00000 0.00000 0.71303
|
|
56 19F+2 -0.05067 0.15802 0.00000 0.00000 -0.76815
|
|
57 19F-2 0.00000 0.00000 -0.15802 -0.76815 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.07429 0.02493 0.00000
|
|
62 20F-1 -0.10388 0.07429 0.00000 0.00000 0.02493
|
|
63 20F+2 -0.04708 -0.23151 0.00000 0.00000 -0.02934
|
|
64 20F-2 0.00000 0.00000 0.23151 -0.02934 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.16708 -0.14873 0.00000
|
|
69 21G-1 -0.23881 0.16708 0.00000 0.00000 -0.14873
|
|
70 21G+2 0.21160 -0.37013 0.00000 0.00000 -0.04283
|
|
71 21G-2 0.00000 0.00000 0.37013 -0.04283 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 -0.32018 0.13601 0.00000 0.00000 0.12492
|
|
75 21G-4 0.00000 0.00000 0.13601 -0.12492 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.04881 -0.14427 0.00000
|
|
78 22G-1 -0.11842 -0.04881 0.00000 0.00000 -0.14427
|
|
79 22G+2 0.00184 -0.13433 0.00000 0.00000 -0.02740
|
|
80 22G-2 0.00000 0.00000 0.13433 -0.02740 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.21986 0.05538 0.00000 0.00000 0.16834
|
|
84 22G-4 0.00000 0.00000 0.05538 -0.16834 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.11212 -0.02677 0.00000
|
|
87 23H-1 0.06420 -0.11212 0.00000 0.00000 -0.02677
|
|
88 23H+2 -0.19317 0.25615 0.00000 0.00000 0.22258
|
|
89 23H-2 0.00000 0.00000 -0.25615 0.22258 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.22050 -0.18727 0.00000 0.00000 -0.25691
|
|
93 23H-4 0.00000 0.00000 -0.18727 0.25691 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.12935 0.23233 0.00000
|
|
95 23H-5 0.14968 -0.12935 0.00000 0.00000 -0.23233
|
|
96 2 H 1S 0.41505 1.07902 0.00000 0.00000 -0.03200
|
|
97 2S -1.03033 -2.36414 0.00000 0.00000 0.03801
|
|
98 3S 2.04514 2.62222 0.00000 0.00000 0.12320
|
|
99 4S 4.58609 4.91891 0.00000 0.00000 -0.28370
|
|
100 5S 0.01119 0.17490 0.00000 0.00000 0.01245
|
|
101 6PX 0.00000 0.00000 0.06409 0.21102 0.00000
|
|
102 6PY 0.00450 0.21808 0.00000 0.00000 -0.07895
|
|
103 6PZ -0.10359 -0.13118 0.00000 0.00000 -0.11833
|
|
104 7PX 0.00000 0.00000 -0.01288 0.04240 0.00000
|
|
105 7PY 0.09806 0.10192 0.00000 0.00000 -0.00162
|
|
106 7PZ -0.06333 -0.08292 0.00000 0.00000 -0.03808
|
|
107 8PX 0.00000 0.00000 -0.00354 -0.77640 0.00000
|
|
108 8PY -0.61555 -0.56264 0.00000 0.00000 0.18367
|
|
109 8PZ 0.51937 0.45634 0.00000 0.00000 0.54026
|
|
110 9PX 0.00000 0.00000 -0.31414 0.18325 0.00000
|
|
111 9PY -1.92963 -2.48113 0.00000 0.00000 0.03228
|
|
112 9PZ 1.55329 1.73077 0.00000 0.00000 -0.15794
|
|
113 10D 0 -0.00484 0.06098 0.00000 0.00000 -0.55277
|
|
114 10D+1 0.00000 0.00000 -0.33211 0.51904 0.00000
|
|
115 10D-1 -0.36708 -0.30308 0.00000 0.00000 0.35574
|
|
116 10D+2 -0.19586 -0.12774 0.00000 0.00000 -0.27149
|
|
117 10D-2 0.00000 0.00000 -0.11114 -0.90104 0.00000
|
|
118 11D 0 -0.05593 -0.03858 0.00000 0.00000 0.62558
|
|
119 11D+1 0.00000 0.00000 0.33904 -0.59954 0.00000
|
|
120 11D-1 0.42343 0.41327 0.00000 0.00000 -0.40474
|
|
121 11D+2 0.17691 0.23026 0.00000 0.00000 0.30154
|
|
122 11D-2 0.00000 0.00000 0.02007 1.00265 0.00000
|
|
123 12D 0 0.22494 0.12944 0.00000 0.00000 0.01593
|
|
124 12D+1 0.00000 0.00000 0.10278 -0.08647 0.00000
|
|
125 12D-1 -1.08494 -1.07632 0.00000 0.00000 -0.01768
|
|
126 12D+2 -0.52294 -0.64788 0.00000 0.00000 0.10120
|
|
127 12D-2 0.00000 0.00000 0.31487 0.06954 0.00000
|
|
128 13F 0 0.11544 0.06842 0.00000 0.00000 -0.00797
|
|
129 13F+1 0.00000 0.00000 -0.19174 0.00792 0.00000
|
|
130 13F-1 0.28363 0.13258 0.00000 0.00000 0.06158
|
|
131 13F+2 0.22515 0.17470 0.00000 0.00000 -0.01263
|
|
132 13F-2 0.00000 0.00000 0.05786 -0.03982 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.25316 -0.13697 0.00000
|
|
134 13F-3 -0.10366 -0.11218 0.00000 0.00000 0.02158
|
|
135 14F 0 -0.17261 -0.07054 0.00000 0.00000 0.03320
|
|
136 14F+1 0.00000 0.00000 0.29686 -0.07559 0.00000
|
|
137 14F-1 -0.34318 -0.23312 0.00000 0.00000 -0.23710
|
|
138 14F+2 -0.35144 -0.24874 0.00000 0.00000 0.00145
|
|
139 14F-2 0.00000 0.00000 -0.16775 0.26978 0.00000
|
|
140 14F+3 0.00000 0.00000 0.31147 0.33146 0.00000
|
|
141 14F-3 0.18003 0.10250 0.00000 0.00000 -0.12322
|
|
142 15G 0 -0.14153 -0.05658 0.00000 0.00000 -0.08673
|
|
143 15G+1 0.00000 0.00000 0.05089 -0.01862 0.00000
|
|
144 15G-1 0.05418 -0.08979 0.00000 0.00000 -0.07086
|
|
145 15G+2 -0.16274 -0.12857 0.00000 0.00000 -0.11175
|
|
146 15G-2 0.00000 0.00000 -0.33220 0.13159 0.00000
|
|
147 15G+3 0.00000 0.00000 -0.13229 0.19380 0.00000
|
|
148 15G-3 0.16536 0.02332 0.00000 0.00000 -0.04793
|
|
149 15G+4 0.15121 -0.05691 0.00000 0.00000 -0.08417
|
|
150 15G-4 0.00000 0.00000 -0.20863 -0.16490 0.00000
|
|
151 3 H 1S -0.20752 -0.53951 -0.93446 -0.02771 0.01600
|
|
152 2S 0.51516 1.18207 2.04741 0.03292 -0.01900
|
|
153 3S -1.02257 -1.31111 -2.27090 0.10669 -0.06160
|
|
154 4S -2.29304 -2.45945 -4.25990 -0.24569 0.14185
|
|
155 5S -0.00560 -0.08745 -0.15147 0.01078 -0.00623
|
|
156 6PX -0.01099 -0.12218 -0.14754 -0.00646 0.12556
|
|
157 6PY -0.01454 0.00645 0.12218 0.12556 0.13852
|
|
158 6PZ 0.05180 0.06559 0.11361 -0.10248 0.05917
|
|
159 7PX -0.06187 -0.03856 -0.07966 0.00939 0.01906
|
|
160 7PY -0.00910 0.03514 0.03856 0.01906 0.03139
|
|
161 7PZ 0.03167 0.04146 0.07181 -0.03298 0.01904
|
|
162 8PX 0.38315 0.24516 0.42109 -0.05635 -0.41572
|
|
163 8PY 0.04808 -0.13800 -0.24516 -0.41572 -0.53638
|
|
164 8PZ -0.25969 -0.22817 -0.39520 0.46788 -0.27013
|
|
165 9PX 1.05256 1.21039 1.78231 0.07002 0.06537
|
|
166 9PY -0.10655 -0.38467 -1.21039 0.06537 0.14551
|
|
167 9PZ -0.77664 -0.86539 -1.49889 -0.13678 0.07897
|
|
168 10D 0 0.00242 -0.03049 -0.05281 -0.47871 0.27639
|
|
169 10D+1 -0.06149 0.27505 0.14429 0.39657 0.07071
|
|
170 10D-1 -0.47358 0.17331 -0.27505 0.07071 0.47821
|
|
171 10D+2 -0.46078 0.05142 -0.10344 -0.27260 -0.74365
|
|
172 10D-2 -0.15295 0.10344 0.06802 -0.42888 -0.27260
|
|
173 11D 0 0.02797 0.01929 0.03341 0.54177 -0.31279
|
|
174 11D+1 0.02948 -0.32576 -0.22519 -0.45344 -0.08435
|
|
175 11D-1 0.47448 -0.15096 0.32576 -0.08435 -0.55084
|
|
176 11D+2 0.43741 0.04251 0.10839 0.30359 0.82737
|
|
177 11D-2 0.15040 -0.10839 -0.16768 0.47682 0.30359
|
|
178 12D 0 -0.11247 -0.06472 -0.11209 0.01380 -0.00797
|
|
179 12D+1 0.59334 0.42156 0.83293 -0.03488 -0.02979
|
|
180 12D-1 -0.05724 -0.34616 -0.42156 -0.02979 -0.06927
|
|
181 12D+2 -0.54535 -0.39812 -0.14420 -0.01371 0.07746
|
|
182 12D-2 -0.01294 0.14420 0.56462 0.09329 -0.01371
|
|
183 13F 0 -0.05772 -0.03421 -0.05925 -0.00690 0.00398
|
|
184 13F+1 -0.19548 0.02562 -0.14737 0.04816 -0.02324
|
|
185 13F-1 -0.05496 0.17695 -0.02562 -0.02324 0.02133
|
|
186 13F+2 0.21057 0.00028 0.10070 -0.01177 -0.03302
|
|
187 13F-2 -0.00842 -0.10070 -0.11656 -0.01943 -0.01177
|
|
188 13F+3 -0.03621 -0.21924 0.12658 0.06849 0.11862
|
|
189 13F-3 0.05183 0.05609 0.09715 0.01869 -0.01079
|
|
190 14F 0 0.08631 0.03527 0.06109 0.02875 -0.01660
|
|
191 14F+1 0.26597 -0.02760 0.24905 -0.19672 0.06994
|
|
192 14F-1 0.11750 -0.28092 0.02760 0.06994 -0.11596
|
|
193 14F+2 -0.38403 0.06362 -0.18034 0.11619 0.20270
|
|
194 14F-2 -0.01882 0.18034 0.14462 0.06853 0.11619
|
|
195 14F+3 0.06455 0.26974 -0.15574 -0.16573 -0.28705
|
|
196 14F-3 -0.09001 -0.05125 -0.08876 -0.10671 0.06161
|
|
197 15G 0 0.07076 0.02829 0.04900 -0.07511 0.04337
|
|
198 15G+1 -0.01165 0.01684 0.08006 -0.05780 0.02262
|
|
199 15G-1 0.03401 -0.06061 -0.01684 0.02262 -0.03168
|
|
200 15G+2 -0.29940 0.21701 -0.19952 0.10537 0.07076
|
|
201 15G-2 -0.07890 0.19952 0.01337 -0.05091 0.10537
|
|
202 15G+3 0.22162 -0.11457 0.06615 -0.09690 -0.16783
|
|
203 15G-3 -0.08268 -0.01166 -0.02020 -0.04151 0.02397
|
|
204 15G+4 0.06664 -0.17070 0.06570 0.10785 0.10263
|
|
205 15G-4 0.04883 0.06570 -0.09484 0.02190 -0.10785
|
|
206 4 H 1S -0.20752 -0.53951 0.93446 0.02771 0.01600
|
|
207 2S 0.51516 1.18207 -2.04741 -0.03292 -0.01900
|
|
208 3S -1.02257 -1.31111 2.27090 -0.10669 -0.06160
|
|
209 4S -2.29304 -2.45945 4.25990 0.24569 0.14185
|
|
210 5S -0.00560 -0.08745 0.15147 -0.01078 -0.00623
|
|
211 6PX 0.01099 0.12218 -0.14754 -0.00646 -0.12556
|
|
212 6PY -0.01454 0.00645 -0.12218 -0.12556 0.13852
|
|
213 6PZ 0.05180 0.06559 -0.11361 0.10248 0.05917
|
|
214 7PX 0.06187 0.03856 -0.07966 0.00939 -0.01906
|
|
215 7PY -0.00910 0.03514 -0.03856 -0.01906 0.03139
|
|
216 7PZ 0.03167 0.04146 -0.07181 0.03298 0.01904
|
|
217 8PX -0.38315 -0.24516 0.42109 -0.05635 0.41572
|
|
218 8PY 0.04808 -0.13800 0.24516 0.41572 -0.53638
|
|
219 8PZ -0.25969 -0.22817 0.39520 -0.46788 -0.27013
|
|
220 9PX -1.05256 -1.21039 1.78231 0.07002 -0.06537
|
|
221 9PY -0.10655 -0.38467 1.21039 -0.06537 0.14551
|
|
222 9PZ -0.77664 -0.86539 1.49889 0.13678 0.07897
|
|
223 10D 0 0.00242 -0.03049 0.05281 0.47871 0.27639
|
|
224 10D+1 0.06149 -0.27505 0.14429 0.39657 -0.07071
|
|
225 10D-1 -0.47358 0.17331 0.27505 -0.07071 0.47821
|
|
226 10D+2 -0.46078 0.05142 0.10344 0.27260 -0.74365
|
|
227 10D-2 0.15295 -0.10344 0.06802 -0.42888 0.27260
|
|
228 11D 0 0.02797 0.01929 -0.03341 -0.54177 -0.31279
|
|
229 11D+1 -0.02948 0.32576 -0.22519 -0.45344 0.08435
|
|
230 11D-1 0.47448 -0.15096 -0.32576 0.08435 -0.55084
|
|
231 11D+2 0.43741 0.04251 -0.10839 -0.30359 0.82737
|
|
232 11D-2 -0.15040 0.10839 -0.16768 0.47682 -0.30359
|
|
233 12D 0 -0.11247 -0.06472 0.11209 -0.01380 -0.00797
|
|
234 12D+1 -0.59334 -0.42156 0.83293 -0.03488 0.02979
|
|
235 12D-1 -0.05724 -0.34616 0.42156 0.02979 -0.06927
|
|
236 12D+2 -0.54535 -0.39812 0.14420 0.01371 0.07746
|
|
237 12D-2 0.01294 -0.14420 0.56462 0.09329 0.01371
|
|
238 13F 0 -0.05772 -0.03421 0.05925 0.00690 0.00398
|
|
239 13F+1 0.19548 -0.02562 -0.14737 0.04816 0.02324
|
|
240 13F-1 -0.05496 0.17695 0.02562 0.02324 0.02133
|
|
241 13F+2 0.21057 0.00028 -0.10070 0.01177 -0.03302
|
|
242 13F-2 0.00842 0.10070 -0.11656 -0.01943 0.01177
|
|
243 13F+3 0.03621 0.21924 0.12658 0.06849 -0.11862
|
|
244 13F-3 0.05183 0.05609 -0.09715 -0.01869 -0.01079
|
|
245 14F 0 0.08631 0.03527 -0.06109 -0.02875 -0.01660
|
|
246 14F+1 -0.26597 0.02760 0.24905 -0.19672 -0.06994
|
|
247 14F-1 0.11750 -0.28092 -0.02760 -0.06994 -0.11596
|
|
248 14F+2 -0.38403 0.06362 0.18034 -0.11619 0.20270
|
|
249 14F-2 0.01882 -0.18034 0.14462 0.06853 -0.11619
|
|
250 14F+3 -0.06455 -0.26974 -0.15574 -0.16573 0.28705
|
|
251 14F-3 -0.09001 -0.05125 0.08876 0.10671 0.06161
|
|
252 15G 0 0.07076 0.02829 -0.04900 0.07511 0.04337
|
|
253 15G+1 0.01165 -0.01684 0.08006 -0.05780 -0.02262
|
|
254 15G-1 0.03401 -0.06061 0.01684 -0.02262 -0.03168
|
|
255 15G+2 -0.29940 0.21701 0.19952 -0.10537 0.07076
|
|
256 15G-2 0.07890 -0.19952 0.01337 -0.05091 -0.10537
|
|
257 15G+3 -0.22162 0.11457 0.06615 -0.09690 0.16783
|
|
258 15G-3 -0.08268 -0.01166 0.02020 0.04151 0.02397
|
|
259 15G+4 0.06664 -0.17070 -0.06570 -0.10785 0.10263
|
|
260 15G-4 -0.04883 -0.06570 -0.09484 0.02190 0.10785
|
|
241 242 243 244 245
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 14.68676 14.93121 14.93121 14.95022 15.87733
|
|
1 1 P 1S -0.00015 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00616 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.01842 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.03075 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.99693 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.85654 0.00000 0.00000 0.00000 0.00000
|
|
7 7S -0.42700 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.10808 0.00000 0.00000 -0.01066
|
|
9 8PY 0.00000 0.00000 -0.10808 0.00000 0.00000
|
|
10 8PZ 0.12506 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.10638 0.00000 0.00000 0.16044
|
|
12 9PY 0.00000 0.00000 -0.10638 0.00000 0.00000
|
|
13 9PZ 0.13166 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.25600 0.00000 0.00000 2.19466
|
|
15 10PY 0.00000 0.00000 0.25600 0.00000 0.00000
|
|
16 10PZ -0.26588 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 -0.68920 0.00000 0.00000 -6.42366
|
|
18 11PY 0.00000 0.00000 -0.68920 0.00000 0.00000
|
|
19 11PZ 0.93323 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.68336 0.00000 0.00000 -4.99840
|
|
21 12PY 0.00000 0.00000 -0.68336 0.00000 0.00000
|
|
22 12PZ -0.61481 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 -0.04242 0.00000 0.00000 -0.19296
|
|
24 13PY 0.00000 0.00000 -0.04242 0.00000 0.00000
|
|
25 13PZ 0.13477 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.25346 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.22024 0.00000 0.00000 1.80999
|
|
28 14D-1 0.00000 0.00000 0.22024 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.09242 0.00000 0.00000
|
|
30 14D-2 0.00000 0.09242 0.00000 0.00000 1.22186
|
|
31 15D 0 -1.47929 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -0.28234 0.00000 0.00000 4.58498
|
|
33 15D-1 0.00000 0.00000 -0.28234 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.38491 0.00000 0.00000
|
|
35 15D-2 0.00000 -0.38491 0.00000 0.00000 3.23784
|
|
36 16D 0 0.14320 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.10797 0.00000 0.00000 0.23589
|
|
38 16D-1 0.00000 0.00000 0.10797 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.10166 0.00000 0.00000
|
|
40 16D-2 0.00000 0.10166 0.00000 0.00000 0.22105
|
|
41 17D 0 0.09514 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.03208 0.00000 0.00000 -0.38180
|
|
43 17D-1 0.00000 0.00000 -0.03208 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.02054 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.02054 0.00000 0.00000 -0.28582
|
|
46 18F 0 -0.11144 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.06661 0.00000 0.00000 -0.30528
|
|
48 18F-1 0.00000 0.00000 -0.06661 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.03601 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.03601 0.00000 0.00000 -0.60130
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.00980 0.00000
|
|
52 18F-3 0.03743 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.56437 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.93954 0.00000 0.00000 -0.56252
|
|
55 19F-1 0.00000 0.00000 0.93954 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.84732 0.00000 0.00000
|
|
57 19F-2 0.00000 0.84732 0.00000 0.00000 -1.74674
|
|
58 19F+3 0.00000 0.00000 0.00000 1.28998 0.00000
|
|
59 19F-3 -0.96684 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00971 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.03982 0.00000 0.00000 -0.18735
|
|
62 20F-1 0.00000 0.00000 0.03982 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.00194 0.00000 0.00000
|
|
64 20F-2 0.00000 -0.00194 0.00000 0.00000 -0.58421
|
|
65 20F+3 0.00000 0.00000 0.00000 0.02923 0.00000
|
|
66 20F-3 0.01629 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.19856 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.32210 0.00000 0.00000 -0.27939
|
|
69 21G-1 0.00000 0.00000 -0.32210 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.47771 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.47771 0.00000 0.00000 0.40487
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.71172 0.00000
|
|
73 21G-3 0.26771 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.29944 0.00000 0.00000
|
|
75 21G-4 0.00000 0.29944 0.00000 0.00000 0.37877
|
|
76 22G 0 0.25865 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.35711 0.00000 0.00000 -0.36752
|
|
78 22G-1 0.00000 0.00000 -0.35711 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.42949 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.42949 0.00000 0.00000 0.30334
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.60065 0.00000
|
|
82 22G-3 0.07898 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.33583 0.00000 0.00000
|
|
84 22G-4 0.00000 0.33583 0.00000 0.00000 0.42326
|
|
85 23H 0 -0.39422 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.04990 0.00000 0.00000 0.26764
|
|
87 23H-1 0.00000 0.00000 0.04990 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.38380 0.00000 0.00000
|
|
89 23H-2 0.00000 0.38380 0.00000 0.00000 0.03016
|
|
90 23H+3 0.00000 0.00000 0.00000 0.52171 0.00000
|
|
91 23H-3 0.22489 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.36720 0.00000 0.00000
|
|
93 23H-4 0.00000 -0.36720 0.00000 0.00000 -0.37932
|
|
94 23H+5 0.00000 0.01368 0.00000 0.00000 0.08762
|
|
95 23H-5 0.00000 0.00000 -0.01368 0.00000 0.00000
|
|
96 2 H 1S 0.00746 0.00000 -0.01077 0.00000 0.00000
|
|
97 2S 0.03076 0.00000 0.11908 0.00000 0.00000
|
|
98 3S -0.54042 0.00000 -0.67270 0.00000 0.00000
|
|
99 4S -0.04123 0.00000 1.07327 0.00000 0.00000
|
|
100 5S 0.07287 0.00000 -0.09867 0.00000 0.00000
|
|
101 6PX 0.00000 -0.10301 0.00000 -0.09905 -0.00127
|
|
102 6PY 0.09864 0.00000 -0.08764 0.00000 0.00000
|
|
103 6PZ 0.14145 0.00000 -0.08450 0.00000 0.00000
|
|
104 7PX 0.00000 -0.06777 0.00000 -0.11006 -0.02961
|
|
105 7PY -0.00217 0.00000 -0.11463 0.00000 0.00000
|
|
106 7PZ 0.05333 0.00000 -0.07258 0.00000 0.00000
|
|
107 8PX 0.00000 0.70008 0.00000 0.93826 0.12172
|
|
108 8PY -0.16600 0.00000 0.86622 0.00000 0.00000
|
|
109 8PZ -0.72415 0.00000 0.69879 0.00000 0.00000
|
|
110 9PX 0.00000 0.08110 0.00000 -0.03561 0.19308
|
|
111 9PY 0.04179 0.00000 -0.41412 0.00000 0.00000
|
|
112 9PZ 0.03674 0.00000 0.23235 0.00000 0.00000
|
|
113 10D 0 0.64741 0.00000 -0.81215 0.00000 0.00000
|
|
114 10D+1 0.00000 -0.28331 0.00000 -0.34499 -0.12084
|
|
115 10D-1 -0.47219 0.00000 0.27648 0.00000 0.00000
|
|
116 10D+2 0.34910 0.00000 -0.55550 0.00000 0.00000
|
|
117 10D-2 0.00000 0.59047 0.00000 0.80623 0.02086
|
|
118 11D 0 -0.73174 0.00000 1.04521 0.00000 0.00000
|
|
119 11D+1 0.00000 0.35392 0.00000 0.43512 0.17914
|
|
120 11D-1 0.55078 0.00000 -0.38417 0.00000 0.00000
|
|
121 11D+2 -0.40004 0.00000 0.69329 0.00000 0.00000
|
|
122 11D-2 0.00000 -0.75527 0.00000 -1.05682 -0.04456
|
|
123 12D 0 -0.18656 0.00000 0.06089 0.00000 0.00000
|
|
124 12D+1 0.00000 0.11976 0.00000 0.14853 0.03497
|
|
125 12D-1 -0.06692 0.00000 -0.13253 0.00000 0.00000
|
|
126 12D+2 -0.04020 0.00000 -0.02296 0.00000 0.00000
|
|
127 12D-2 0.00000 -0.09185 0.00000 0.03831 -0.15054
|
|
128 13F 0 0.04849 0.00000 -0.03275 0.00000 0.00000
|
|
129 13F+1 0.00000 0.00035 0.00000 -0.04878 -0.01678
|
|
130 13F-1 -0.10465 0.00000 -0.10013 0.00000 0.00000
|
|
131 13F+2 0.03503 0.00000 0.00741 0.00000 0.00000
|
|
132 13F-2 0.00000 0.03815 0.00000 0.01894 -0.00696
|
|
133 13F+3 0.00000 -0.05888 0.00000 -0.14447 0.01187
|
|
134 13F-3 -0.00069 0.00000 0.03380 0.00000 0.00000
|
|
135 14F 0 -0.13300 0.00000 0.13143 0.00000 0.00000
|
|
136 14F+1 0.00000 0.00368 0.00000 0.03586 0.06286
|
|
137 14F-1 0.36069 0.00000 -0.29466 0.00000 0.00000
|
|
138 14F+2 -0.03678 0.00000 -0.08842 0.00000 0.00000
|
|
139 14F-2 0.00000 -0.23557 0.00000 -0.25911 -0.09730
|
|
140 14F+3 0.00000 -0.16940 0.00000 -0.12276 -0.07714
|
|
141 14F-3 0.09157 0.00000 -0.17829 0.00000 0.00000
|
|
142 15G 0 0.10906 0.00000 -0.10837 0.00000 0.00000
|
|
143 15G+1 0.00000 -0.04685 0.00000 -0.13331 0.00571
|
|
144 15G-1 0.19236 0.00000 -0.24503 0.00000 0.00000
|
|
145 15G+2 0.14823 0.00000 -0.27884 0.00000 0.00000
|
|
146 15G-2 0.00000 -0.02667 0.00000 -0.04884 -0.07084
|
|
147 15G+3 0.00000 -0.22260 0.00000 -0.24068 -0.06776
|
|
148 15G-3 0.06278 0.00000 0.05916 0.00000 0.00000
|
|
149 15G+4 0.01584 0.00000 -0.15499 0.00000 0.00000
|
|
150 15G-4 0.00000 0.16219 0.00000 0.17668 0.01276
|
|
151 3 H 1S 0.00746 -0.00933 0.00539 0.00000 0.30023
|
|
152 2S 0.03076 0.10313 -0.05954 0.00000 -1.73765
|
|
153 3S -0.54042 -0.58258 0.33635 0.00000 6.70444
|
|
154 4S -0.04123 0.92948 -0.53664 0.00000 3.06705
|
|
155 5S 0.07287 -0.08545 0.04934 0.00000 0.12805
|
|
156 6PX 0.08543 -0.09148 -0.00666 0.04952 0.30777
|
|
157 6PY -0.04932 -0.00666 -0.09917 0.08578 -0.17842
|
|
158 6PZ 0.14145 -0.07318 0.04225 0.00000 -0.21378
|
|
159 7PX -0.00188 -0.10291 0.02029 0.05503 0.14609
|
|
160 7PY 0.00108 0.02029 -0.07948 0.09532 -0.10144
|
|
161 7PZ 0.05333 -0.06286 0.03629 0.00000 -0.13869
|
|
162 8PX -0.14376 0.82468 -0.07194 -0.46913 -2.78011
|
|
163 8PY 0.08300 -0.07194 0.74161 -0.81256 1.67537
|
|
164 8PZ -0.72415 0.60517 -0.34940 0.00000 2.10586
|
|
165 9PX 0.03619 -0.29032 0.21444 0.01781 -1.21374
|
|
166 9PY -0.02089 0.21444 -0.04271 0.03084 0.81223
|
|
167 9PZ 0.03674 0.20122 -0.11618 0.00000 0.93296
|
|
168 10D 0 0.64741 -0.70334 0.40608 0.00000 0.02593
|
|
169 10D+1 -0.40893 0.13653 -0.24240 0.17250 0.72769
|
|
170 10D-1 0.23609 -0.24240 -0.14336 0.29877 -0.48990
|
|
171 10D+2 -0.17455 0.49622 0.30398 -0.69822 -0.31629
|
|
172 10D-2 0.30233 -0.26901 0.49622 -0.40312 0.56869
|
|
173 11D 0 -0.73174 0.90518 -0.52261 0.00000 -0.05277
|
|
174 11D+1 0.47699 -0.19965 0.31960 -0.21756 -1.19202
|
|
175 11D-1 -0.27539 0.31960 0.16939 -0.37682 0.79164
|
|
176 11D+2 0.20002 -0.62724 -0.39313 0.91523 0.51464
|
|
177 11D-2 -0.34644 0.33115 -0.62724 0.52841 -0.93594
|
|
178 12D 0 -0.18656 0.05274 -0.03045 0.00000 -0.02729
|
|
179 12D+1 -0.05796 -0.06945 0.10924 -0.07426 -0.52690
|
|
180 12D-1 0.03346 0.10924 0.05669 -0.12863 0.32440
|
|
181 12D+2 0.02010 -0.02983 -0.07463 -0.03318 0.16762
|
|
182 12D-2 -0.03482 -0.04018 -0.02983 -0.01915 -0.44087
|
|
183 13F 0 0.04849 -0.02836 0.01637 0.00000 -0.03717
|
|
184 13F+1 -0.09063 -0.07501 0.04351 0.02439 -0.01310
|
|
185 13F-1 0.05233 0.04351 -0.02477 0.04225 -0.00213
|
|
186 13F+2 -0.01752 0.01331 0.03047 -0.01640 0.03672
|
|
187 13F-2 0.03034 0.01510 0.01331 -0.00947 -0.07056
|
|
188 13F+3 0.00000 0.02944 0.05099 -0.14447 -0.00593
|
|
189 13F-3 -0.00069 0.02927 -0.01690 0.00000 0.03948
|
|
190 14F 0 -0.13300 0.11382 -0.06571 0.00000 -0.20675
|
|
191 14F+1 0.31236 -0.22008 0.12919 -0.01793 -0.14723
|
|
192 14F-1 -0.18034 0.12919 -0.07091 -0.03105 0.12130
|
|
193 14F+2 0.01839 -0.06372 -0.19878 0.22439 0.15094
|
|
194 14F-2 -0.03185 -0.12521 -0.06372 0.12955 -0.35873
|
|
195 14F+3 0.00000 0.08470 0.14670 -0.12276 0.03857
|
|
196 14F-3 0.09157 -0.15441 0.08915 0.00000 0.23925
|
|
197 15G 0 0.10906 -0.09385 0.05418 0.00000 -0.12682
|
|
198 15G+1 0.16659 -0.19548 0.08581 0.06665 0.07426
|
|
199 15G-1 -0.09618 0.08581 -0.09640 0.11545 -0.03958
|
|
200 15G+2 -0.07411 0.10919 -0.08971 0.04230 0.05493
|
|
201 15G-2 0.12837 -0.21580 0.10919 0.02442 -0.16598
|
|
202 15G+3 0.00000 0.11130 0.19278 -0.24068 0.03388
|
|
203 15G-3 0.06278 0.05124 -0.02958 0.00000 0.21939
|
|
204 15G+4 -0.00792 -0.00312 -0.16039 0.15301 -0.06325
|
|
205 15G-4 -0.01372 0.15679 0.00312 -0.08834 -0.09680
|
|
206 4 H 1S 0.00746 0.00933 0.00539 0.00000 -0.30023
|
|
207 2S 0.03076 -0.10313 -0.05954 0.00000 1.73765
|
|
208 3S -0.54042 0.58258 0.33635 0.00000 -6.70444
|
|
209 4S -0.04123 -0.92948 -0.53664 0.00000 -3.06705
|
|
210 5S 0.07287 0.08545 0.04934 0.00000 -0.12805
|
|
211 6PX -0.08543 -0.09148 0.00666 0.04952 0.30777
|
|
212 6PY -0.04932 0.00666 -0.09917 -0.08578 0.17842
|
|
213 6PZ 0.14145 0.07318 0.04225 0.00000 0.21378
|
|
214 7PX 0.00188 -0.10291 -0.02029 0.05503 0.14609
|
|
215 7PY 0.00108 -0.02029 -0.07948 -0.09532 0.10144
|
|
216 7PZ 0.05333 0.06286 0.03629 0.00000 0.13869
|
|
217 8PX 0.14376 0.82468 0.07194 -0.46913 -2.78011
|
|
218 8PY 0.08300 0.07194 0.74161 0.81256 -1.67537
|
|
219 8PZ -0.72415 -0.60517 -0.34940 0.00000 -2.10586
|
|
220 9PX -0.03619 -0.29032 -0.21444 0.01781 -1.21374
|
|
221 9PY -0.02089 -0.21444 -0.04271 -0.03084 -0.81223
|
|
222 9PZ 0.03674 -0.20122 -0.11618 0.00000 -0.93296
|
|
223 10D 0 0.64741 0.70334 0.40608 0.00000 -0.02593
|
|
224 10D+1 0.40893 0.13653 0.24240 0.17250 0.72769
|
|
225 10D-1 0.23609 0.24240 -0.14336 -0.29877 0.48990
|
|
226 10D+2 -0.17455 -0.49622 0.30398 0.69822 0.31629
|
|
227 10D-2 -0.30233 -0.26901 -0.49622 -0.40312 0.56869
|
|
228 11D 0 -0.73174 -0.90518 -0.52261 0.00000 0.05277
|
|
229 11D+1 -0.47699 -0.19965 -0.31960 -0.21756 -1.19202
|
|
230 11D-1 -0.27539 -0.31960 0.16939 0.37682 -0.79164
|
|
231 11D+2 0.20002 0.62724 -0.39313 -0.91523 -0.51464
|
|
232 11D-2 0.34644 0.33115 0.62724 0.52841 -0.93594
|
|
233 12D 0 -0.18656 -0.05274 -0.03045 0.00000 0.02729
|
|
234 12D+1 0.05796 -0.06945 -0.10924 -0.07426 -0.52690
|
|
235 12D-1 0.03346 -0.10924 0.05669 0.12863 -0.32440
|
|
236 12D+2 0.02010 0.02983 -0.07463 0.03318 -0.16762
|
|
237 12D-2 0.03482 -0.04018 0.02983 -0.01915 -0.44087
|
|
238 13F 0 0.04849 0.02836 0.01637 0.00000 0.03717
|
|
239 13F+1 0.09063 -0.07501 -0.04351 0.02439 -0.01310
|
|
240 13F-1 0.05233 -0.04351 -0.02477 -0.04225 0.00213
|
|
241 13F+2 -0.01752 -0.01331 0.03047 0.01640 -0.03672
|
|
242 13F-2 -0.03034 0.01510 -0.01331 -0.00947 -0.07056
|
|
243 13F+3 0.00000 0.02944 -0.05099 -0.14447 -0.00593
|
|
244 13F-3 -0.00069 -0.02927 -0.01690 0.00000 -0.03948
|
|
245 14F 0 -0.13300 -0.11382 -0.06571 0.00000 0.20675
|
|
246 14F+1 -0.31236 -0.22008 -0.12919 -0.01793 -0.14723
|
|
247 14F-1 -0.18034 -0.12919 -0.07091 0.03105 -0.12130
|
|
248 14F+2 0.01839 0.06372 -0.19878 -0.22439 -0.15094
|
|
249 14F-2 0.03185 -0.12521 0.06372 0.12955 -0.35873
|
|
250 14F+3 0.00000 0.08470 -0.14670 -0.12276 0.03857
|
|
251 14F-3 0.09157 0.15441 0.08915 0.00000 -0.23925
|
|
252 15G 0 0.10906 0.09385 0.05418 0.00000 0.12682
|
|
253 15G+1 -0.16659 -0.19548 -0.08581 0.06665 0.07426
|
|
254 15G-1 -0.09618 -0.08581 -0.09640 -0.11545 0.03958
|
|
255 15G+2 -0.07411 -0.10919 -0.08971 -0.04230 -0.05493
|
|
256 15G-2 -0.12837 -0.21580 -0.10919 0.02442 -0.16598
|
|
257 15G+3 0.00000 0.11130 -0.19278 -0.24068 0.03388
|
|
258 15G-3 0.06278 -0.05124 -0.02958 0.00000 -0.21939
|
|
259 15G+4 -0.00792 0.00312 -0.16039 -0.15301 0.06325
|
|
260 15G-4 0.01372 0.15679 -0.00312 -0.08834 -0.09680
|
|
246 247 248 249 250
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 15.87733 15.90237 17.40541 17.42215 17.42215
|
|
1 1 P 1S 0.00000 -0.03105 0.01009 0.00000 0.00000
|
|
2 2S 0.00000 0.15080 0.06801 0.00000 0.00000
|
|
3 3S 0.00000 -1.37723 0.00801 0.00000 0.00000
|
|
4 4S 0.00000 -5.72314 -0.10203 0.00000 0.00000
|
|
5 5S 0.00000 2.94925 -2.60634 0.00000 0.00000
|
|
6 6S 0.00000 13.67759 8.15090 0.00000 0.00000
|
|
7 7S 0.00000 1.51058 1.16331 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.07830 0.00000
|
|
9 8PY -0.01066 0.00000 0.00000 0.00000 -0.07830
|
|
10 8PZ 0.00000 0.16811 0.45805 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.11594 0.00000
|
|
12 9PY 0.16044 0.00000 0.00000 0.00000 -0.11594
|
|
13 9PZ 0.00000 0.42193 0.69963 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00193 0.00000
|
|
15 10PY 2.19466 0.00000 0.00000 0.00000 0.00193
|
|
16 10PZ 0.00000 2.33603 0.48787 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.20522 0.00000
|
|
18 11PY -6.42366 0.00000 0.00000 0.00000 -0.20522
|
|
19 11PZ 0.00000 -6.35178 -0.14152 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -0.63903 0.00000
|
|
21 12PY -4.99840 0.00000 0.00000 0.00000 -0.63903
|
|
22 12PZ 0.00000 -4.94443 -2.28868 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.14674 0.00000
|
|
24 13PY -0.19296 0.00000 0.00000 0.00000 0.14674
|
|
25 13PZ 0.00000 -0.11478 -0.23284 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.01317 -0.37076 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.11925 0.00000
|
|
28 14D-1 1.80999 0.00000 0.00000 0.00000 -0.11925
|
|
29 14D+2 1.22186 0.00000 0.00000 0.00000 -0.12834
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.12834 0.00000
|
|
31 15D 0 0.00000 -0.01205 -2.32469 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.88557 0.00000
|
|
33 15D-1 4.58498 0.00000 0.00000 0.00000 -0.88557
|
|
34 15D+2 3.23784 0.00000 0.00000 0.00000 -1.08236
|
|
35 15D-2 0.00000 0.00000 0.00000 -1.08236 0.00000
|
|
36 16D 0 0.00000 -0.10062 0.53995 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.27997 0.00000
|
|
38 16D-1 0.23589 0.00000 0.00000 0.00000 0.27997
|
|
39 16D+2 0.22105 0.00000 0.00000 0.00000 0.30274
|
|
40 16D-2 0.00000 0.00000 0.00000 0.30274 0.00000
|
|
41 17D 0 0.00000 0.03425 -0.10210 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.06725 0.00000
|
|
43 17D-1 -0.38180 0.00000 0.00000 0.00000 -0.06725
|
|
44 17D+2 -0.28582 0.00000 0.00000 0.00000 -0.06682
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.06682 0.00000
|
|
46 18F 0 0.00000 0.46898 0.38592 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.25738 0.00000
|
|
48 18F-1 -0.30528 0.00000 0.00000 0.00000 0.25738
|
|
49 18F+2 -0.60130 0.00000 0.00000 0.00000 0.20779
|
|
50 18F-2 0.00000 0.00000 0.00000 0.20779 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.51805 -0.50160 0.00000 0.00000
|
|
53 19F 0 0.00000 1.45634 1.11819 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 1.26702 0.00000
|
|
55 19F-1 -0.56252 0.00000 0.00000 0.00000 1.26702
|
|
56 19F+2 -1.74674 0.00000 0.00000 0.00000 1.41575
|
|
57 19F-2 0.00000 0.00000 0.00000 1.41575 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -1.59210 -1.48920 0.00000 0.00000
|
|
60 20F 0 0.00000 0.52144 -0.10365 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.10337 0.00000
|
|
62 20F-1 -0.18735 0.00000 0.00000 0.00000 -0.10337
|
|
63 20F+2 -0.58421 0.00000 0.00000 0.00000 -0.12477
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.12477 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.58906 0.13497 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.54755 0.07809 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.48045 0.00000
|
|
69 21G-1 -0.27939 0.00000 0.00000 0.00000 -0.48045
|
|
70 21G+2 0.40487 0.00000 0.00000 0.00000 -0.78271
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.78271 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.86140 0.64056 0.00000 0.00000
|
|
74 21G+4 -0.37877 0.00000 0.00000 0.00000 -0.41774
|
|
75 21G-4 0.00000 0.00000 0.00000 0.41774 0.00000
|
|
76 22G 0 0.00000 -0.53557 0.14062 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.11299 0.00000
|
|
78 22G-1 -0.36752 0.00000 0.00000 0.00000 -0.11299
|
|
79 22G+2 0.30334 0.00000 0.00000 0.00000 -0.21252
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.21252 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.90015 0.03886 0.00000 0.00000
|
|
83 22G+4 -0.42326 0.00000 0.00000 0.00000 -0.12372
|
|
84 22G-4 0.00000 0.00000 0.00000 0.12372 0.00000
|
|
85 23H 0 0.00000 0.11641 -0.26262 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.03282 0.00000
|
|
87 23H-1 0.26764 0.00000 0.00000 0.00000 -0.03282
|
|
88 23H+2 0.03016 0.00000 0.00000 0.00000 0.19437
|
|
89 23H-2 0.00000 0.00000 0.00000 0.19437 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.47706 0.07491 0.00000 0.00000
|
|
92 23H+4 0.37932 0.00000 0.00000 0.00000 0.14716
|
|
93 23H-4 0.00000 0.00000 0.00000 -0.14716 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.06252 0.00000
|
|
95 23H-5 -0.08762 0.00000 0.00000 0.00000 0.06252
|
|
96 2 H 1S 0.34667 -0.22169 -0.02864 0.00000 0.06176
|
|
97 2S -2.00646 1.42493 0.18731 0.00000 -0.01327
|
|
98 3S 7.74162 -5.68362 -1.66594 0.00000 -1.27027
|
|
99 4S 3.54152 -2.63679 -1.97514 0.00000 0.19502
|
|
100 5S 0.14785 -0.08795 -0.02711 0.00000 -0.14774
|
|
101 6PX 0.00000 0.00000 0.00000 0.98903 0.00000
|
|
102 6PY 0.41078 -0.25312 -0.45645 0.00000 0.53557
|
|
103 6PZ -0.24685 0.09424 -0.95624 0.00000 1.03932
|
|
104 7PX 0.00000 0.00000 0.00000 -1.35313 0.00000
|
|
105 7PY 0.20466 -0.22233 0.60772 0.00000 -0.78030
|
|
106 7PZ -0.16015 0.17003 1.32305 0.00000 -1.39769
|
|
107 8PX 0.00000 0.00000 0.00000 1.49708 0.00000
|
|
108 8PY -3.74739 2.86211 -0.14982 0.00000 1.55480
|
|
109 8PZ 2.43164 -1.70020 -1.72616 0.00000 1.20508
|
|
110 9PX 0.00000 0.00000 0.00000 0.28910 0.00000
|
|
111 9PY -1.68268 1.39881 0.68313 0.00000 0.22169
|
|
112 9PZ 1.07729 -0.69538 -0.65965 0.00000 0.35642
|
|
113 10D 0 0.02994 -0.11316 0.13312 0.00000 -0.07549
|
|
114 10D+1 0.00000 0.00000 0.00000 -0.04457 0.00000
|
|
115 10D-1 1.01054 -0.69166 -0.07457 0.00000 0.00755
|
|
116 10D+2 0.75130 -0.58703 0.08544 0.00000 -0.07314
|
|
117 10D-2 0.00000 0.00000 0.00000 0.08638 0.00000
|
|
118 11D 0 -0.06093 0.18849 -0.17642 0.00000 0.11626
|
|
119 11D+1 0.00000 0.00000 0.00000 0.05002 0.00000
|
|
120 11D-1 -1.64907 1.18046 0.13571 0.00000 0.05787
|
|
121 11D+2 -1.23306 1.00116 -0.08815 0.00000 0.15620
|
|
122 11D-2 0.00000 0.00000 0.00000 -0.11946 0.00000
|
|
123 12D 0 -0.03151 0.15191 -0.57761 0.00000 0.79990
|
|
124 12D+1 0.00000 0.00000 0.00000 0.45364 0.00000
|
|
125 12D-1 -0.71420 0.44126 0.46916 0.00000 -0.36125
|
|
126 12D+2 -0.53764 0.45235 -0.16180 0.00000 0.52327
|
|
127 12D-2 0.00000 0.00000 0.00000 -0.65408 0.00000
|
|
128 13F 0 -0.04292 0.05777 0.04480 0.00000 -0.03175
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00246 0.00000
|
|
130 13F-1 -0.01188 0.03869 -0.11669 0.00000 0.12244
|
|
131 13F+2 -0.09176 0.09140 -0.01616 0.00000 0.02742
|
|
132 13F-2 0.00000 0.00000 0.00000 0.11277 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.06263 0.00000
|
|
134 13F-3 0.04559 -0.06673 -0.05698 0.00000 0.05938
|
|
135 14F 0 -0.23874 0.21324 -0.11195 0.00000 0.11954
|
|
136 14F+1 0.00000 0.00000 0.00000 0.01253 0.00000
|
|
137 14F-1 -0.21726 0.01239 0.38426 0.00000 -0.41259
|
|
138 14F+2 -0.44588 0.34433 0.04294 0.00000 -0.06668
|
|
139 14F-2 0.00000 0.00000 0.00000 -0.31865 0.00000
|
|
140 14F+3 0.00000 0.00000 0.00000 -0.24046 0.00000
|
|
141 14F-3 0.27626 -0.24707 0.15339 0.00000 -0.20223
|
|
142 15G 0 -0.14644 0.10575 0.04297 0.00000 -0.04536
|
|
143 15G+1 0.00000 0.00000 0.00000 -0.01911 0.00000
|
|
144 15G-1 0.09711 -0.13641 0.07541 0.00000 -0.06684
|
|
145 15G+2 -0.19769 0.09959 0.05387 0.00000 -0.10611
|
|
146 15G-2 0.00000 0.00000 0.00000 -0.01844 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 -0.09190 0.00000
|
|
148 15G-3 0.25333 -0.23024 0.02352 0.00000 0.02233
|
|
149 15G+4 0.13332 -0.13036 0.03721 0.00000 -0.04143
|
|
150 15G-4 0.00000 0.00000 0.00000 0.04895 0.00000
|
|
151 3 H 1S -0.17334 -0.22169 -0.02864 0.05349 -0.03088
|
|
152 2S 1.00323 1.42493 0.18731 -0.01149 0.00664
|
|
153 3S -3.87081 -5.68362 -1.66594 -1.10009 0.63513
|
|
154 4S -1.77076 -2.63679 -1.97514 0.16889 -0.09751
|
|
155 5S -0.07393 -0.08795 -0.02711 -0.12795 0.07387
|
|
156 6PX -0.17842 -0.21921 -0.39530 0.64893 0.19636
|
|
157 6PY 0.10174 0.12656 0.22823 0.19636 0.87567
|
|
158 6PZ 0.12342 0.09424 -0.95624 0.90008 -0.51966
|
|
159 7PX -0.10144 -0.19254 0.52630 -0.92350 -0.24804
|
|
160 7PY 0.02895 0.11117 -0.30386 -0.24804 -1.20992
|
|
161 7PZ 0.08007 0.17003 1.32305 -1.21043 0.69884
|
|
162 8PX 1.67537 2.47866 -0.12975 1.54037 -0.02500
|
|
163 8PY -0.84556 -1.43105 0.07491 -0.02500 1.51151
|
|
164 8PZ -1.21582 -1.70020 -1.72616 1.04363 -0.60254
|
|
165 9PX 0.81223 1.21141 0.59161 0.23855 0.02919
|
|
166 9PY -0.27586 -0.69941 -0.34157 0.02919 0.27225
|
|
167 9PZ -0.53865 -0.69538 -0.65965 0.30866 -0.17821
|
|
168 10D 0 -0.01497 -0.11316 0.13312 -0.06537 0.03774
|
|
169 10D+1 -0.48990 -0.59900 -0.06458 -0.00548 -0.02257
|
|
170 10D-1 0.16200 0.34583 0.03729 -0.02257 -0.03154
|
|
171 10D+2 0.20347 0.29351 -0.04272 0.06908 0.04650
|
|
172 10D-2 -0.31629 -0.50838 0.07400 -0.03326 0.06908
|
|
173 11D 0 0.03047 0.18849 -0.17642 0.10068 -0.05813
|
|
174 11D+1 0.79164 1.02231 0.11753 0.05591 -0.00340
|
|
175 11D-1 -0.27791 -0.59023 -0.06786 -0.00340 0.05199
|
|
176 11D+2 -0.34169 -0.50058 0.04407 -0.11936 -0.05054
|
|
177 11D-2 0.51464 0.86703 -0.07634 0.08728 -0.11936
|
|
178 12D 0 0.01576 0.15191 -0.57761 0.69274 -0.39995
|
|
179 12D+1 0.32440 0.38214 0.40630 -0.15753 0.35286
|
|
180 12D-1 -0.15232 -0.22063 -0.23458 0.35286 0.24992
|
|
181 12D+2 -0.24732 -0.22618 0.08090 -0.50981 -0.35974
|
|
182 12D-2 0.16762 0.39175 -0.14012 0.22893 -0.50981
|
|
183 13F 0 0.02146 0.05777 0.04480 -0.02750 0.01588
|
|
184 13F+1 -0.00213 0.03351 -0.10106 0.09244 -0.05195
|
|
185 13F-1 -0.01556 -0.01935 0.05835 -0.05195 0.03245
|
|
186 13F+2 -0.02816 -0.04570 0.00808 0.03696 0.09143
|
|
187 13F-2 0.03672 0.07915 -0.01400 0.04876 0.03696
|
|
188 13F+3 -0.01028 0.00000 0.00000 -0.03131 -0.05424
|
|
189 13F-3 -0.02279 -0.06673 -0.05698 0.05143 -0.02969
|
|
190 14F 0 0.11937 0.21324 -0.11195 0.10352 -0.05977
|
|
191 14F+1 0.12130 0.01073 0.33278 -0.30631 0.18408
|
|
192 14F-1 -0.00717 -0.00619 -0.19213 0.18408 -0.09375
|
|
193 14F+2 -0.18445 -0.17216 -0.02147 -0.10911 -0.25565
|
|
194 14F-2 0.15094 0.29820 0.03719 -0.12967 -0.10911
|
|
195 14F+3 0.06680 0.00000 0.00000 0.12023 0.20824
|
|
196 14F-3 -0.13813 -0.24707 0.15339 -0.17514 0.10112
|
|
197 15G 0 0.07322 0.10575 0.04297 -0.03929 0.02268
|
|
198 15G+1 -0.03958 -0.11813 0.06531 -0.05490 0.02067
|
|
199 15G-1 0.02856 0.06820 -0.03771 0.02067 -0.03104
|
|
200 15G+2 -0.10255 -0.04979 -0.02694 0.03796 -0.04036
|
|
201 15G-2 0.05493 0.08625 0.04666 -0.08420 0.03796
|
|
202 15G+3 0.05868 0.00000 0.00000 0.04595 0.07959
|
|
203 15G-3 -0.12667 -0.23024 0.02352 0.01934 -0.01116
|
|
204 15G+4 0.02376 0.06518 -0.01861 -0.00326 -0.04707
|
|
205 15G-4 0.06325 0.11289 -0.03223 0.04331 0.00326
|
|
206 4 H 1S -0.17334 -0.22169 -0.02864 -0.05349 -0.03088
|
|
207 2S 1.00323 1.42493 0.18731 0.01149 0.00664
|
|
208 3S -3.87081 -5.68362 -1.66594 1.10009 0.63513
|
|
209 4S -1.77076 -2.63679 -1.97514 -0.16889 -0.09751
|
|
210 5S -0.07393 -0.08795 -0.02711 0.12795 0.07387
|
|
211 6PX 0.17842 0.21921 0.39530 0.64893 -0.19636
|
|
212 6PY 0.10174 0.12656 0.22823 -0.19636 0.87567
|
|
213 6PZ 0.12342 0.09424 -0.95624 -0.90008 -0.51966
|
|
214 7PX 0.10144 0.19254 -0.52630 -0.92350 0.24804
|
|
215 7PY 0.02895 0.11117 -0.30386 0.24804 -1.20992
|
|
216 7PZ 0.08007 0.17003 1.32305 1.21043 0.69884
|
|
217 8PX -1.67537 -2.47866 0.12975 1.54037 0.02500
|
|
218 8PY -0.84556 -1.43105 0.07491 0.02500 1.51151
|
|
219 8PZ -1.21582 -1.70020 -1.72616 -1.04363 -0.60254
|
|
220 9PX -0.81223 -1.21141 -0.59161 0.23855 -0.02919
|
|
221 9PY -0.27586 -0.69941 -0.34157 -0.02919 0.27225
|
|
222 9PZ -0.53865 -0.69538 -0.65965 -0.30866 -0.17821
|
|
223 10D 0 -0.01497 -0.11316 0.13312 0.06537 0.03774
|
|
224 10D+1 0.48990 0.59900 0.06458 -0.00548 0.02257
|
|
225 10D-1 0.16200 0.34583 0.03729 0.02257 -0.03154
|
|
226 10D+2 0.20347 0.29351 -0.04272 -0.06908 0.04650
|
|
227 10D-2 0.31629 0.50838 -0.07400 -0.03326 -0.06908
|
|
228 11D 0 0.03047 0.18849 -0.17642 -0.10068 -0.05813
|
|
229 11D+1 -0.79164 -1.02231 -0.11753 0.05591 0.00340
|
|
230 11D-1 -0.27791 -0.59023 -0.06786 0.00340 0.05199
|
|
231 11D+2 -0.34169 -0.50058 0.04407 0.11936 -0.05054
|
|
232 11D-2 -0.51464 -0.86703 0.07634 0.08728 0.11936
|
|
233 12D 0 0.01576 0.15191 -0.57761 -0.69274 -0.39995
|
|
234 12D+1 -0.32440 -0.38214 -0.40630 -0.15753 -0.35286
|
|
235 12D-1 -0.15232 -0.22063 -0.23458 -0.35286 0.24992
|
|
236 12D+2 -0.24732 -0.22618 0.08090 0.50981 -0.35974
|
|
237 12D-2 -0.16762 -0.39175 0.14012 0.22893 0.50981
|
|
238 13F 0 0.02146 0.05777 0.04480 0.02750 0.01588
|
|
239 13F+1 0.00213 -0.03351 0.10106 0.09244 0.05195
|
|
240 13F-1 -0.01556 -0.01935 0.05835 0.05195 0.03245
|
|
241 13F+2 -0.02816 -0.04570 0.00808 -0.03696 0.09143
|
|
242 13F-2 -0.03672 -0.07915 0.01400 0.04876 -0.03696
|
|
243 13F+3 0.01028 0.00000 0.00000 -0.03131 0.05424
|
|
244 13F-3 -0.02279 -0.06673 -0.05698 -0.05143 -0.02969
|
|
245 14F 0 0.11937 0.21324 -0.11195 -0.10352 -0.05977
|
|
246 14F+1 -0.12130 -0.01073 -0.33278 -0.30631 -0.18408
|
|
247 14F-1 -0.00717 -0.00619 -0.19213 -0.18408 -0.09375
|
|
248 14F+2 -0.18445 -0.17216 -0.02147 0.10911 -0.25565
|
|
249 14F-2 -0.15094 -0.29820 -0.03719 -0.12967 0.10911
|
|
250 14F+3 -0.06680 0.00000 0.00000 0.12023 -0.20824
|
|
251 14F-3 -0.13813 -0.24707 0.15339 0.17514 0.10112
|
|
252 15G 0 0.07322 0.10575 0.04297 0.03929 0.02268
|
|
253 15G+1 0.03958 0.11813 -0.06531 -0.05490 -0.02067
|
|
254 15G-1 0.02856 0.06820 -0.03771 -0.02067 -0.03104
|
|
255 15G+2 -0.10255 -0.04979 -0.02694 -0.03796 -0.04036
|
|
256 15G-2 -0.05493 -0.08625 -0.04666 -0.08420 -0.03796
|
|
257 15G+3 -0.05868 0.00000 0.00000 0.04595 -0.07959
|
|
258 15G-3 -0.12667 -0.23024 0.02352 -0.01934 -0.01116
|
|
259 15G+4 0.02376 0.06518 -0.01861 0.00326 -0.04707
|
|
260 15G-4 -0.06325 -0.11289 0.03223 0.04331 -0.00326
|
|
251 252 253 254 255
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 17.47052 17.65218 17.65218 18.46717 18.70977
|
|
1 1 P 1S 0.00000 0.00000 0.00000 0.01488 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.21843 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.63196 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -3.98537 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.47994 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 17.11860 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 2.37228 0.00000
|
|
8 8PX 0.00000 0.03712 0.00000 0.00000 0.27448
|
|
9 8PY 0.00000 0.00000 0.03712 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.94414 0.00000
|
|
11 9PX 0.00000 0.05720 0.00000 0.00000 0.38020
|
|
12 9PY 0.00000 0.00000 0.05720 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 1.59505 0.00000
|
|
14 10PX 0.00000 0.11137 0.00000 0.00000 -1.10380
|
|
15 10PY 0.00000 0.00000 0.11137 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 2.92677 0.00000
|
|
17 11PX 0.00000 -0.55312 0.00000 0.00000 6.33283
|
|
18 11PY 0.00000 0.00000 -0.55312 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -6.77053 0.00000
|
|
20 12PX 0.00000 0.12918 0.00000 0.00000 3.97206
|
|
21 12PY 0.00000 0.00000 0.12918 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -6.28867 0.00000
|
|
23 13PX 0.00000 0.01841 0.00000 0.00000 -0.00215
|
|
24 13PY 0.00000 0.00000 0.01841 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.32058 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.07936 0.00000
|
|
27 14D+1 0.00000 -0.49893 0.00000 0.00000 -1.19395
|
|
28 14D-1 0.00000 0.00000 -0.49893 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.56434 0.00000 0.00000
|
|
30 14D-2 0.00000 0.56434 0.00000 0.00000 -0.79739
|
|
31 15D 0 0.00000 0.00000 0.00000 0.48333 0.00000
|
|
32 15D+1 0.00000 -1.03260 0.00000 0.00000 -4.19293
|
|
33 15D-1 0.00000 0.00000 -1.03260 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 2.87056 0.00000 0.00000
|
|
35 15D-2 0.00000 2.87056 0.00000 0.00000 -3.22019
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.19052 0.00000
|
|
37 16D+1 0.00000 0.38818 0.00000 0.00000 -0.46560
|
|
38 16D-1 0.00000 0.00000 0.38818 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.59138 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.59138 0.00000 0.00000 -0.35228
|
|
41 17D 0 0.00000 0.00000 0.00000 0.03752 0.00000
|
|
42 17D+1 0.00000 -0.09339 0.00000 0.00000 0.28513
|
|
43 17D-1 0.00000 0.00000 -0.09339 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.10781 0.00000 0.00000
|
|
45 17D-2 0.00000 0.10781 0.00000 0.00000 0.21733
|
|
46 18F 0 0.00000 0.00000 0.00000 0.49734 0.00000
|
|
47 18F+1 0.00000 0.43165 0.00000 0.00000 0.23599
|
|
48 18F-1 0.00000 0.00000 0.43165 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.23486 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.23486 0.00000 0.00000 0.28499
|
|
51 18F+3 0.45442 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.52365 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.95262 0.00000
|
|
54 19F+1 0.00000 1.28523 0.00000 0.00000 0.91706
|
|
55 19F-1 0.00000 0.00000 1.28523 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -1.44483 0.00000 0.00000
|
|
57 19F-2 0.00000 -1.44483 0.00000 0.00000 1.60214
|
|
58 19F+3 1.89496 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -0.95237 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.33990 0.00000
|
|
61 20F+1 0.00000 -0.11203 0.00000 0.00000 0.11858
|
|
62 20F-1 0.00000 0.00000 -0.11203 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.06174 0.00000 0.00000
|
|
64 20F-2 0.00000 0.06174 0.00000 0.00000 0.55226
|
|
65 20F+3 -0.15220 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.39608 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.47707 0.00000
|
|
68 21G+1 0.00000 -0.56035 0.00000 0.00000 -0.14633
|
|
69 21G-1 0.00000 0.00000 -0.56035 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.14191 0.00000 0.00000
|
|
71 21G-2 0.00000 0.14191 0.00000 0.00000 -0.34072
|
|
72 21G+3 -1.17069 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.50297 0.00000
|
|
74 21G+4 0.00000 0.00000 0.04825 0.00000 0.00000
|
|
75 21G-4 0.00000 -0.04825 0.00000 0.00000 0.09129
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.25128 0.00000
|
|
77 22G+1 0.00000 -0.08623 0.00000 0.00000 0.14126
|
|
78 22G-1 0.00000 0.00000 -0.08623 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.03347 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.03347 0.00000 0.00000 -0.22975
|
|
81 22G+3 -0.29041 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.34559 0.00000
|
|
83 22G+4 0.00000 0.00000 0.07399 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.07399 0.00000 0.00000 -0.14622
|
|
85 23H 0 0.00000 0.00000 0.00000 0.13238 0.00000
|
|
86 23H+1 0.00000 -0.00352 0.00000 0.00000 0.00859
|
|
87 23H-1 0.00000 0.00000 -0.00352 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.13190 0.00000 0.00000
|
|
89 23H-2 0.00000 0.13190 0.00000 0.00000 0.03672
|
|
90 23H+3 0.28814 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.09415 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.13182 0.00000 0.00000
|
|
93 23H-4 0.00000 0.13182 0.00000 0.00000 -0.09914
|
|
94 23H+5 0.00000 0.18503 0.00000 0.00000 -0.04171
|
|
95 23H-5 0.00000 0.00000 -0.18503 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 -0.03268 -0.46807 0.00000
|
|
97 2S 0.00000 0.00000 -0.01466 1.91399 0.00000
|
|
98 3S 0.00000 0.00000 0.85665 -4.99117 0.00000
|
|
99 4S 0.00000 0.00000 0.26645 -4.68764 0.00000
|
|
100 5S 0.00000 0.00000 0.01074 0.00732 0.00000
|
|
101 6PX 1.08922 -1.17365 0.00000 0.00000 0.04183
|
|
102 6PY 0.00000 0.00000 0.47380 0.96052 0.00000
|
|
103 6PZ 0.00000 0.00000 0.87965 -0.39752 0.00000
|
|
104 7PX -1.51568 1.69950 0.00000 0.00000 -0.08457
|
|
105 7PY 0.00000 0.00000 -0.65092 -1.74856 0.00000
|
|
106 7PZ 0.00000 0.00000 -1.28764 0.74671 0.00000
|
|
107 8PX 1.81694 -1.94947 0.00000 0.00000 0.28429
|
|
108 8PY 0.00000 0.00000 0.35253 3.26471 0.00000
|
|
109 8PZ 0.00000 0.00000 1.76467 -1.58648 0.00000
|
|
110 9PX 0.45353 -0.58487 0.00000 0.00000 0.03467
|
|
111 9PY 0.00000 0.00000 -0.00134 2.23469 0.00000
|
|
112 9PZ 0.00000 0.00000 0.59291 -1.10954 0.00000
|
|
113 10D 0 0.00000 0.00000 -0.11760 -0.07358 0.00000
|
|
114 10D+1 -0.05024 0.09284 0.00000 0.00000 -0.03225
|
|
115 10D-1 0.00000 0.00000 0.09411 -0.19259 0.00000
|
|
116 10D+2 0.00000 0.00000 -0.06057 -0.19877 0.00000
|
|
117 10D-2 0.08749 -0.21326 0.00000 0.00000 -0.01502
|
|
118 11D 0 0.00000 0.00000 0.14293 0.10244 0.00000
|
|
119 11D+1 0.05977 -0.14469 0.00000 0.00000 0.06112
|
|
120 11D-1 0.00000 0.00000 -0.14956 0.36968 0.00000
|
|
121 11D+2 0.00000 0.00000 0.05936 0.34956 0.00000
|
|
122 11D-2 -0.13663 0.25642 0.00000 0.00000 -0.01713
|
|
123 12D 0 0.00000 0.00000 0.69688 0.36189 0.00000
|
|
124 12D+1 0.63116 -0.35228 0.00000 0.00000 0.15422
|
|
125 12D-1 0.00000 0.00000 -0.64189 0.89128 0.00000
|
|
126 12D+2 0.00000 0.00000 0.24397 0.94556 0.00000
|
|
127 12D-2 -0.80388 1.06819 0.00000 0.00000 -0.10820
|
|
128 13F 0 0.00000 0.00000 -0.00670 -0.03421 0.00000
|
|
129 13F+1 -0.04120 -0.02654 0.00000 0.00000 -0.01516
|
|
130 13F-1 0.00000 0.00000 0.14681 0.04161 0.00000
|
|
131 13F+2 0.00000 0.00000 0.02505 -0.03304 0.00000
|
|
132 13F-2 0.10707 -0.08980 0.00000 0.00000 0.01674
|
|
133 13F+3 0.08293 -0.17713 0.00000 0.00000 -0.03336
|
|
134 13F-3 0.00000 0.00000 0.03602 0.03474 0.00000
|
|
135 14F 0 0.00000 0.00000 0.02526 0.22859 0.00000
|
|
136 14F+1 0.08433 0.03596 0.00000 0.00000 0.05348
|
|
137 14F-1 0.00000 0.00000 -0.45609 -0.08461 0.00000
|
|
138 14F+2 0.00000 0.00000 -0.09919 0.32623 0.00000
|
|
139 14F-2 -0.35788 0.31357 0.00000 0.00000 -0.09833
|
|
140 14F+3 -0.29909 0.52738 0.00000 0.00000 0.03792
|
|
141 14F-3 0.00000 0.00000 -0.11266 -0.25717 0.00000
|
|
142 15G 0 0.00000 0.00000 -0.05347 0.00386 0.00000
|
|
143 15G+1 -0.03517 0.00102 0.00000 0.00000 -0.00841
|
|
144 15G-1 0.00000 0.00000 -0.05140 -0.05808 0.00000
|
|
145 15G+2 0.00000 0.00000 -0.06468 0.02571 0.00000
|
|
146 15G-2 -0.03571 0.01634 0.00000 0.00000 -0.02755
|
|
147 15G+3 -0.09292 0.07170 0.00000 0.00000 -0.02989
|
|
148 15G-3 0.00000 0.00000 0.00047 -0.07897 0.00000
|
|
149 15G+4 0.00000 0.00000 -0.00788 -0.02892 0.00000
|
|
150 15G-4 0.07251 -0.10628 0.00000 0.00000 -0.02161
|
|
151 3 H 1S 0.00000 -0.02830 0.01634 -0.46807 -0.57599
|
|
152 2S 0.00000 -0.01270 0.00733 1.91399 2.38441
|
|
153 3S 0.00000 0.74188 -0.42832 -4.99117 -5.72615
|
|
154 4S 0.00000 0.23075 -0.13322 -4.68764 -4.10021
|
|
155 5S 0.00000 0.00930 -0.00537 0.00732 0.23461
|
|
156 6PX -0.54461 0.06194 -0.71337 0.83183 1.04109
|
|
157 6PY -0.94329 -0.71337 -0.76179 -0.48026 -0.57693
|
|
158 6PZ 0.00000 0.76180 -0.43982 -0.39752 -0.61313
|
|
159 7PX 0.75784 -0.06332 1.01776 -1.51429 -1.96364
|
|
160 7PY 1.31262 1.01776 1.11189 0.87428 1.08488
|
|
161 7PZ 0.00000 -1.11513 0.64382 0.74671 1.17393
|
|
162 8PX -0.90847 -0.22297 -0.99680 2.82732 3.72483
|
|
163 8PY -1.57352 -0.99680 -1.37397 -1.63235 -1.98639
|
|
164 8PZ 0.00000 1.52825 -0.88234 -1.58648 -2.19254
|
|
165 9PX -0.22677 -0.14722 -0.25267 1.93530 1.87469
|
|
166 9PY -0.39277 -0.25267 -0.43899 -1.11734 -1.06233
|
|
167 9PZ 0.00000 0.51348 -0.29646 -1.10954 -1.16803
|
|
168 10D 0 0.00000 -0.10185 0.05880 -0.07358 -0.04240
|
|
169 10D+1 0.02512 0.09379 -0.00055 -0.16679 -0.29881
|
|
170 10D-1 0.04350 -0.00055 0.09316 0.09629 0.15390
|
|
171 10D+2 -0.07577 -0.06611 -0.17509 0.09939 0.13431
|
|
172 10D-2 -0.04374 -0.09874 -0.06611 -0.17214 -0.24766
|
|
173 11D 0 0.00000 0.12378 -0.07147 0.10244 0.07754
|
|
174 11D+1 -0.02988 -0.14834 0.00211 0.32015 0.47975
|
|
175 11D-1 -0.05176 0.00211 -0.14591 -0.18484 -0.24170
|
|
176 11D+2 0.11832 0.08533 0.20716 -0.17478 -0.23626
|
|
177 11D-2 0.06831 0.10863 0.08533 0.30273 0.39208
|
|
178 12D 0 0.00000 0.60351 -0.34844 0.36189 0.33297
|
|
179 12D+1 -0.31558 -0.56949 0.12540 0.77187 1.19974
|
|
180 12D-1 -0.54660 0.12540 -0.42468 -0.44564 -0.60364
|
|
181 12D+2 0.69618 0.35690 0.86214 -0.47278 -0.67803
|
|
182 12D-2 0.40194 0.45002 0.35690 0.81888 1.06617
|
|
183 13F 0 0.00000 -0.00580 0.00335 -0.03421 -0.06151
|
|
184 13F+1 0.02060 0.10348 -0.07506 0.03604 -0.02382
|
|
185 13F-1 0.03568 -0.07506 0.01680 -0.02081 0.00500
|
|
186 13F+2 -0.09272 -0.04973 -0.06109 0.01652 0.05367
|
|
187 13F-2 -0.05353 -0.00366 -0.04973 -0.02861 -0.07622
|
|
188 13F+3 0.08293 0.08856 0.15340 0.00000 0.01668
|
|
189 13F-3 0.00000 0.03119 -0.01801 0.03474 0.07633
|
|
190 14F 0 0.00000 0.02188 -0.01263 0.22859 0.33348
|
|
191 14F+1 -0.04217 -0.33308 0.21306 -0.07328 0.10452
|
|
192 14F-1 -0.07304 0.21306 -0.08706 0.04231 -0.02947
|
|
193 14F+2 0.30993 0.17873 0.21038 -0.16311 -0.30576
|
|
194 14F-2 0.17894 0.00400 0.17873 0.28252 0.43127
|
|
195 14F+3 -0.29909 -0.26369 -0.45672 0.00000 -0.01896
|
|
196 14F-3 0.00000 -0.09757 0.05633 -0.25717 -0.39522
|
|
197 15G 0 0.00000 -0.04631 0.02674 0.00386 0.07577
|
|
198 15G+1 0.01758 -0.03830 0.02270 -0.05030 -0.07071
|
|
199 15G-1 0.03046 0.02270 -0.01209 0.02904 0.03597
|
|
200 15G+2 0.03093 0.03508 -0.00391 -0.01285 -0.04864
|
|
201 15G-2 0.01786 -0.04442 0.03508 0.02226 0.05669
|
|
202 15G+3 -0.09292 -0.03585 -0.06209 0.00000 0.01495
|
|
203 15G-3 0.00000 0.00041 -0.00023 -0.07897 -0.13456
|
|
204 15G+4 0.06279 0.04943 0.07774 0.01446 0.05387
|
|
205 15G-4 -0.03625 -0.02066 -0.04943 0.02505 0.07169
|
|
206 4 H 1S 0.00000 0.02830 0.01634 -0.46807 0.57599
|
|
207 2S 0.00000 0.01270 0.00733 1.91399 -2.38441
|
|
208 3S 0.00000 -0.74188 -0.42832 -4.99117 5.72615
|
|
209 4S 0.00000 -0.23075 -0.13322 -4.68764 4.10021
|
|
210 5S 0.00000 -0.00930 -0.00537 0.00732 -0.23461
|
|
211 6PX -0.54461 0.06194 0.71337 -0.83183 1.04109
|
|
212 6PY 0.94329 0.71337 -0.76179 -0.48026 0.57693
|
|
213 6PZ 0.00000 -0.76180 -0.43982 -0.39752 0.61313
|
|
214 7PX 0.75784 -0.06332 -1.01776 1.51429 -1.96364
|
|
215 7PY -1.31262 -1.01776 1.11189 0.87428 -1.08488
|
|
216 7PZ 0.00000 1.11513 0.64382 0.74671 -1.17393
|
|
217 8PX -0.90847 -0.22297 0.99680 -2.82732 3.72483
|
|
218 8PY 1.57352 0.99680 -1.37397 -1.63235 1.98639
|
|
219 8PZ 0.00000 -1.52825 -0.88234 -1.58648 2.19254
|
|
220 9PX -0.22677 -0.14722 0.25267 -1.93530 1.87469
|
|
221 9PY 0.39277 0.25267 -0.43899 -1.11734 1.06233
|
|
222 9PZ 0.00000 -0.51348 -0.29646 -1.10954 1.16803
|
|
223 10D 0 0.00000 0.10185 0.05880 -0.07358 0.04240
|
|
224 10D+1 0.02512 0.09379 0.00055 0.16679 -0.29881
|
|
225 10D-1 -0.04350 0.00055 0.09316 0.09629 -0.15390
|
|
226 10D+2 0.07577 0.06611 -0.17509 0.09939 -0.13431
|
|
227 10D-2 -0.04374 -0.09874 0.06611 0.17214 -0.24766
|
|
228 11D 0 0.00000 -0.12378 -0.07147 0.10244 -0.07754
|
|
229 11D+1 -0.02988 -0.14834 -0.00211 -0.32015 0.47975
|
|
230 11D-1 0.05176 -0.00211 -0.14591 -0.18484 0.24170
|
|
231 11D+2 -0.11832 -0.08533 0.20716 -0.17478 0.23626
|
|
232 11D-2 0.06831 0.10863 -0.08533 -0.30273 0.39208
|
|
233 12D 0 0.00000 -0.60351 -0.34844 0.36189 -0.33297
|
|
234 12D+1 -0.31558 -0.56949 -0.12540 -0.77187 1.19974
|
|
235 12D-1 0.54660 -0.12540 -0.42468 -0.44564 0.60364
|
|
236 12D+2 -0.69618 -0.35690 0.86214 -0.47278 0.67803
|
|
237 12D-2 0.40194 0.45002 -0.35690 -0.81888 1.06617
|
|
238 13F 0 0.00000 0.00580 0.00335 -0.03421 0.06151
|
|
239 13F+1 0.02060 0.10348 0.07506 -0.03604 -0.02382
|
|
240 13F-1 -0.03568 0.07506 0.01680 -0.02081 -0.00500
|
|
241 13F+2 0.09272 0.04973 -0.06109 0.01652 -0.05367
|
|
242 13F-2 -0.05353 -0.00366 0.04973 0.02861 -0.07622
|
|
243 13F+3 0.08293 0.08856 -0.15340 0.00000 0.01668
|
|
244 13F-3 0.00000 -0.03119 -0.01801 0.03474 -0.07633
|
|
245 14F 0 0.00000 -0.02188 -0.01263 0.22859 -0.33348
|
|
246 14F+1 -0.04217 -0.33308 -0.21306 0.07328 0.10452
|
|
247 14F-1 0.07304 -0.21306 -0.08706 0.04231 0.02947
|
|
248 14F+2 -0.30993 -0.17873 0.21038 -0.16311 0.30576
|
|
249 14F-2 0.17894 0.00400 -0.17873 -0.28252 0.43127
|
|
250 14F+3 -0.29909 -0.26369 0.45672 0.00000 -0.01896
|
|
251 14F-3 0.00000 0.09757 0.05633 -0.25717 0.39522
|
|
252 15G 0 0.00000 0.04631 0.02674 0.00386 -0.07577
|
|
253 15G+1 0.01758 -0.03830 -0.02270 0.05030 -0.07071
|
|
254 15G-1 -0.03046 -0.02270 -0.01209 0.02904 -0.03597
|
|
255 15G+2 -0.03093 -0.03508 -0.00391 -0.01285 0.04864
|
|
256 15G-2 0.01786 -0.04442 -0.03508 -0.02226 0.05669
|
|
257 15G+3 -0.09292 -0.03585 0.06209 0.00000 0.01495
|
|
258 15G-3 0.00000 -0.00041 -0.00023 -0.07897 0.13456
|
|
259 15G+4 -0.06279 -0.04943 0.07774 0.01446 -0.05387
|
|
260 15G-4 -0.03625 -0.02066 0.04943 -0.02505 0.07169
|
|
256 257 258 259 260
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 18.70977 19.38234 20.50403 20.50403 61.09708
|
|
1 1 P 1S 0.00000 0.03905 0.00000 0.00000 2.11781
|
|
2 2S 0.00000 0.18375 0.00000 0.00000 7.48723
|
|
3 3S 0.00000 0.41010 0.00000 0.00000 17.83514
|
|
4 4S 0.00000 1.80097 0.00000 0.00000 21.04040
|
|
5 5S 0.00000 -8.90405 0.00000 0.00000 -14.78203
|
|
6 6S 0.00000 14.14167 0.00000 0.00000 -10.32453
|
|
7 7S 0.00000 1.66676 0.00000 0.00000 -0.74221
|
|
8 8PX 0.00000 0.00000 0.00000 -2.80400 0.00000
|
|
9 8PY -0.27448 0.00000 -2.80400 0.00000 0.00000
|
|
10 8PZ 0.00000 2.46980 0.00000 0.00000 -0.41391
|
|
11 9PX 0.00000 0.00000 0.00000 -4.90376 0.00000
|
|
12 9PY -0.38020 0.00000 -4.90376 0.00000 0.00000
|
|
13 9PZ 0.00000 4.12137 0.00000 0.00000 -0.96499
|
|
14 10PX 0.00000 0.00000 0.00000 -7.57393 0.00000
|
|
15 10PY 1.10380 0.00000 -7.57393 0.00000 0.00000
|
|
16 10PZ 0.00000 4.49403 0.00000 0.00000 -3.46375
|
|
17 11PX 0.00000 0.00000 0.00000 12.10287 0.00000
|
|
18 11PY -6.33283 0.00000 12.10287 0.00000 0.00000
|
|
19 11PZ 0.00000 -2.83794 0.00000 0.00000 9.30263
|
|
20 12PX 0.00000 0.00000 0.00000 7.66903 0.00000
|
|
21 12PY -3.97206 0.00000 7.66903 0.00000 0.00000
|
|
22 12PZ 0.00000 -5.79323 0.00000 0.00000 3.04586
|
|
23 13PX 0.00000 0.00000 0.00000 0.12874 0.00000
|
|
24 13PY 0.00215 0.00000 0.12874 0.00000 0.00000
|
|
25 13PZ 0.00000 -0.13605 0.00000 0.00000 -0.00732
|
|
26 14D 0 0.00000 0.10712 0.00000 0.00000 0.01850
|
|
27 14D+1 0.00000 0.00000 0.00000 -2.32395 0.00000
|
|
28 14D-1 1.19395 0.00000 -2.32395 0.00000 0.00000
|
|
29 14D+2 0.79739 0.00000 -1.65118 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -1.65118 0.00000
|
|
31 15D 0 0.00000 1.01744 0.00000 0.00000 0.73561
|
|
32 15D+1 0.00000 0.00000 0.00000 -8.08723 0.00000
|
|
33 15D-1 4.19293 0.00000 -8.08723 0.00000 0.00000
|
|
34 15D+2 3.22019 0.00000 -5.73258 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -5.73258 0.00000
|
|
36 16D 0 0.00000 -0.12464 0.00000 0.00000 -0.09567
|
|
37 16D+1 0.00000 0.00000 0.00000 1.27576 0.00000
|
|
38 16D-1 0.46560 0.00000 1.27576 0.00000 0.00000
|
|
39 16D+2 0.35228 0.00000 0.93091 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.93091 0.00000
|
|
41 17D 0 0.00000 -0.00670 0.00000 0.00000 0.01323
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.14177 0.00000
|
|
43 17D-1 -0.28513 0.00000 -0.14177 0.00000 0.00000
|
|
44 17D+2 -0.21733 0.00000 -0.12535 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.12535 0.00000
|
|
46 18F 0 0.00000 0.66344 0.00000 0.00000 0.04292
|
|
47 18F+1 0.00000 0.00000 0.00000 0.13588 0.00000
|
|
48 18F-1 -0.23599 0.00000 0.13588 0.00000 0.00000
|
|
49 18F+2 -0.28499 0.00000 0.56556 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.56556 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.70729 0.00000 0.00000 -0.01100
|
|
53 19F 0 0.00000 0.85689 0.00000 0.00000 -2.25916
|
|
54 19F+1 0.00000 0.00000 0.00000 1.13511 0.00000
|
|
55 19F-1 -0.91706 0.00000 1.13511 0.00000 0.00000
|
|
56 19F+2 -1.60214 0.00000 3.40280 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 3.40280 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.82250 0.00000 0.00000 2.59249
|
|
60 20F 0 0.00000 -0.39087 0.00000 0.00000 -0.38328
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.00475 0.00000
|
|
62 20F-1 -0.11858 0.00000 -0.00475 0.00000 0.00000
|
|
63 20F+2 -0.55226 0.00000 0.02119 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.02119 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.42976 0.00000 0.00000 0.41454
|
|
67 21G 0 0.00000 -0.80010 0.00000 0.00000 0.43472
|
|
68 21G+1 0.00000 0.00000 0.00000 0.59543 0.00000
|
|
69 21G-1 0.14633 0.00000 0.59543 0.00000 0.00000
|
|
70 21G+2 0.34072 0.00000 -0.68451 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.68451 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 1.01094 0.00000 0.00000 -0.96240
|
|
74 21G+4 0.09129 0.00000 0.71585 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.71585 0.00000
|
|
76 22G 0 0.00000 -0.10611 0.00000 0.00000 0.55661
|
|
77 22G+1 0.00000 0.00000 0.00000 0.38765 0.00000
|
|
78 22G-1 -0.14126 0.00000 0.38765 0.00000 0.00000
|
|
79 22G+2 0.22975 0.00000 -0.24440 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.24440 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 -0.00506 0.00000 0.00000 -0.99464
|
|
83 22G+4 -0.14622 0.00000 0.46177 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.46177 0.00000
|
|
85 23H 0 0.00000 0.21624 0.00000 0.00000 -0.01198
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.38807 0.00000
|
|
87 23H-1 -0.00859 0.00000 -0.38807 0.00000 0.00000
|
|
88 23H+2 -0.03672 0.00000 -0.09051 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.09051 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.45050 0.00000 0.00000 0.45177
|
|
92 23H+4 -0.09914 0.00000 -0.54501 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.54501 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.14004 0.00000
|
|
95 23H-5 -0.04171 0.00000 0.14004 0.00000 0.00000
|
|
96 2 H 1S 0.66509 0.15268 -0.14017 0.00000 0.10932
|
|
97 2S -2.75328 -0.29107 1.92969 0.00000 -1.47606
|
|
98 3S 6.61199 -2.38799 -10.69487 0.00000 6.30110
|
|
99 4S 4.73452 -2.82063 -6.45121 0.00000 2.11786
|
|
100 5S -0.27090 -0.00270 0.09221 0.00000 0.08024
|
|
101 6PX 0.00000 0.00000 0.00000 -0.03667 0.00000
|
|
102 6PY -1.37418 -0.26203 0.20865 0.00000 -0.10696
|
|
103 6PZ 0.70798 0.35191 -0.15317 0.00000 0.09110
|
|
104 7PX 0.00000 0.00000 0.00000 0.11580 0.00000
|
|
105 7PY 2.59000 0.43606 -0.82752 0.00000 0.68289
|
|
106 7PZ -1.35553 -0.64850 0.59417 0.00000 -0.49730
|
|
107 8PX 0.00000 0.00000 0.00000 -0.24222 0.00000
|
|
108 8PY -4.87167 0.62533 5.57472 0.00000 -3.65918
|
|
109 8PZ 2.53173 0.26114 -3.70632 0.00000 2.49774
|
|
110 9PX 0.00000 0.00000 0.00000 -0.32482 0.00000
|
|
111 9PY -2.48803 1.09852 2.99569 0.00000 -1.55388
|
|
112 9PZ 1.34872 -0.29529 -2.12914 0.00000 0.94314
|
|
113 10D 0 0.04896 -0.04987 0.01268 0.00000 0.02694
|
|
114 10D+1 0.00000 0.00000 0.00000 0.02963 0.00000
|
|
115 10D-1 0.38766 0.10463 -0.27311 0.00000 0.20052
|
|
116 10D+2 0.32520 0.02791 -0.18621 0.00000 0.16058
|
|
117 10D-2 0.00000 0.00000 0.00000 -0.07248 0.00000
|
|
118 11D 0 -0.08953 0.10806 0.01218 0.00000 -0.09026
|
|
119 11D+1 0.00000 0.00000 0.00000 -0.06769 0.00000
|
|
120 11D-1 -0.61929 0.02647 1.00513 0.00000 -0.72184
|
|
121 11D+2 -0.52849 0.12053 0.72921 0.00000 -0.57656
|
|
122 11D-2 0.00000 0.00000 0.00000 0.13434 0.00000
|
|
123 12D 0 -0.38448 0.36673 0.01327 0.00000 -0.03100
|
|
124 12D+1 0.00000 0.00000 0.00000 -0.24431 0.00000
|
|
125 12D-1 -1.54825 -0.44714 1.58124 0.00000 -1.28741
|
|
126 12D+2 -1.45763 0.00669 1.12239 0.00000 -0.98192
|
|
127 12D-2 0.00000 0.00000 0.00000 0.20466 0.00000
|
|
128 13F 0 0.07103 0.05676 0.03150 0.00000 -0.01506
|
|
129 13F+1 0.00000 0.00000 0.00000 0.01065 0.00000
|
|
130 13F-1 0.02671 0.07034 0.01620 0.00000 -0.00220
|
|
131 13F+2 0.10720 0.10061 0.07708 0.00000 -0.01747
|
|
132 13F-2 0.00000 0.00000 0.00000 -0.00152 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 -0.02117 0.00000
|
|
134 13F-3 -0.08814 -0.06559 -0.03574 0.00000 0.01304
|
|
135 14F 0 -0.38507 -0.08747 0.13616 0.00000 -0.25499
|
|
136 14F+1 0.00000 0.00000 0.00000 -0.05797 0.00000
|
|
137 14F-1 -0.12153 -0.31938 0.20593 0.00000 -0.11653
|
|
138 14F+2 -0.60780 -0.25330 0.27392 0.00000 -0.45093
|
|
139 14F-2 0.00000 0.00000 0.00000 0.16863 0.00000
|
|
140 14F+3 0.00000 0.00000 0.00000 0.18097 0.00000
|
|
141 14F-3 0.45636 0.08703 -0.14838 0.00000 0.30497
|
|
142 15G 0 -0.08750 -0.06540 -0.01310 0.00000 -0.02138
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00765 0.00000
|
|
144 15G-1 0.09148 0.00550 0.06327 0.00000 0.03689
|
|
145 15G+2 -0.08477 -0.09855 0.00610 0.00000 -0.01135
|
|
146 15G-2 0.00000 0.00000 0.00000 0.02598 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.07000 0.00000
|
|
148 15G-3 0.15538 0.07378 0.06283 0.00000 0.05098
|
|
149 15G+4 0.10279 0.03604 0.04098 0.00000 0.03306
|
|
150 15G-4 0.00000 0.00000 0.00000 -0.05634 0.00000
|
|
151 3 H 1S -0.33255 0.15268 0.07008 -0.12139 0.10932
|
|
152 2S 1.37664 -0.29107 -0.96485 1.67116 -1.47606
|
|
153 3S -3.30600 -2.38799 5.34743 -9.26203 6.30110
|
|
154 4S -2.36726 -2.82063 3.22560 -5.58691 2.11786
|
|
155 5S 0.13545 -0.00270 -0.04610 0.07985 0.08024
|
|
156 6PX 0.57693 -0.22692 -0.10623 0.14732 -0.09263
|
|
157 6PY -0.37492 0.13101 0.02466 -0.10623 0.05348
|
|
158 6PZ -0.35399 0.35191 0.07659 -0.13265 0.09110
|
|
159 7PX -1.08488 0.37764 0.40847 -0.59169 0.59140
|
|
160 7PY 0.71093 -0.21803 -0.12003 0.40847 -0.34144
|
|
161 7PZ 0.67777 -0.64850 -0.29709 0.51457 -0.49730
|
|
162 8PX 1.98639 0.54155 -2.51881 4.12048 -3.16894
|
|
163 8PY -1.43114 -0.31267 1.21201 -2.51881 1.82959
|
|
164 8PZ -1.26586 0.26114 1.85316 -3.20977 2.49774
|
|
165 9PX 1.06233 0.95135 -1.43782 2.16556 -1.34570
|
|
166 9PY -0.64801 -0.54926 0.50530 -1.43782 0.77694
|
|
167 9PZ -0.67436 -0.29529 1.06457 -1.84389 0.94314
|
|
168 10D 0 -0.02448 -0.04987 -0.00634 0.01098 0.02694
|
|
169 10D+1 -0.15390 0.09061 0.13109 -0.19743 0.17366
|
|
170 10D-1 0.12111 -0.05231 -0.04605 0.13109 -0.10026
|
|
171 10D+2 0.09257 -0.01396 -0.10091 0.04925 -0.08029
|
|
172 10D-2 -0.13431 0.02417 0.04925 -0.15778 0.13906
|
|
173 11D 0 0.04477 0.10806 -0.00609 0.01055 -0.09026
|
|
174 11D+1 0.24170 0.02293 -0.46454 0.73693 -0.62514
|
|
175 11D-1 -0.20066 -0.01324 0.20052 -0.46454 0.36092
|
|
176 11D+2 -0.11928 -0.06026 0.28306 -0.25759 0.28828
|
|
177 11D-2 0.23626 0.10438 -0.25759 0.58049 -0.49931
|
|
178 12D 0 0.19224 0.36673 -0.00664 0.01149 -0.03100
|
|
179 12D+1 0.60364 -0.38723 -0.79049 1.12485 -1.11493
|
|
180 12D-1 -0.50273 0.22357 0.21208 -0.79049 0.64371
|
|
181 12D+2 -0.28325 -0.00335 0.43409 -0.39739 0.49096
|
|
182 12D-2 0.67803 0.00579 -0.39739 0.89296 -0.85037
|
|
183 13F 0 -0.03551 0.05676 -0.01575 0.02728 -0.01506
|
|
184 13F+1 -0.00500 0.06092 -0.00240 0.01481 -0.00191
|
|
185 13F-1 0.01805 -0.03517 0.01203 -0.00240 0.00110
|
|
186 13F+2 0.01425 -0.05031 0.01813 -0.03404 0.00873
|
|
187 13F-2 -0.05367 0.08713 -0.03404 0.05743 -0.01513
|
|
188 13F+3 -0.02889 0.00000 0.01833 0.01058 0.00000
|
|
189 13F-3 0.04407 -0.06559 0.01787 -0.03096 0.01304
|
|
190 14F 0 0.19254 -0.08747 -0.06808 0.11792 -0.25499
|
|
191 14F+1 0.02947 -0.27659 -0.11427 0.13995 -0.10092
|
|
192 14F-1 -0.07049 0.15969 0.00800 -0.11427 0.05826
|
|
193 14F+2 -0.07820 0.12665 0.19496 -0.04559 0.22546
|
|
194 14F-2 0.30576 -0.21937 -0.04559 0.24760 -0.39051
|
|
195 14F+3 0.03284 0.00000 -0.15672 -0.09048 0.00000
|
|
196 14F-3 -0.22818 0.08703 0.07419 -0.12850 0.30497
|
|
197 15G 0 0.04375 -0.06540 0.00655 -0.01134 -0.02138
|
|
198 15G+1 -0.03597 0.00477 -0.02409 0.04937 0.03194
|
|
199 15G-1 0.02918 -0.00275 0.02155 -0.02409 -0.01844
|
|
200 15G+2 -0.00053 0.04927 0.02101 0.00861 0.00567
|
|
201 15G-2 0.04864 -0.08534 0.00861 0.01107 -0.00983
|
|
202 15G+3 -0.02589 0.00000 -0.06062 -0.03500 0.00000
|
|
203 15G-3 -0.07769 0.07378 -0.03142 0.05442 0.05098
|
|
204 15G+4 0.00949 -0.01802 0.05250 0.00665 -0.01653
|
|
205 15G-4 0.05387 -0.03121 -0.00665 -0.04482 -0.02863
|
|
206 4 H 1S -0.33255 0.15268 0.07008 0.12139 0.10932
|
|
207 2S 1.37664 -0.29107 -0.96485 -1.67116 -1.47606
|
|
208 3S -3.30600 -2.38799 5.34743 9.26203 6.30110
|
|
209 4S -2.36726 -2.82063 3.22560 5.58691 2.11786
|
|
210 5S 0.13545 -0.00270 -0.04610 -0.07985 0.08024
|
|
211 6PX -0.57693 0.22692 0.10623 0.14732 0.09263
|
|
212 6PY -0.37492 0.13101 0.02466 0.10623 0.05348
|
|
213 6PZ -0.35399 0.35191 0.07659 0.13265 0.09110
|
|
214 7PX 1.08488 -0.37764 -0.40847 -0.59169 -0.59140
|
|
215 7PY 0.71093 -0.21803 -0.12003 -0.40847 -0.34144
|
|
216 7PZ 0.67777 -0.64850 -0.29709 -0.51457 -0.49730
|
|
217 8PX -1.98639 -0.54155 2.51881 4.12048 3.16894
|
|
218 8PY -1.43114 -0.31267 1.21201 2.51881 1.82959
|
|
219 8PZ -1.26586 0.26114 1.85316 3.20977 2.49774
|
|
220 9PX -1.06233 -0.95135 1.43782 2.16556 1.34570
|
|
221 9PY -0.64801 -0.54926 0.50530 1.43782 0.77694
|
|
222 9PZ -0.67436 -0.29529 1.06457 1.84389 0.94314
|
|
223 10D 0 -0.02448 -0.04987 -0.00634 -0.01098 0.02694
|
|
224 10D+1 0.15390 -0.09061 -0.13109 -0.19743 -0.17366
|
|
225 10D-1 0.12111 -0.05231 -0.04605 -0.13109 -0.10026
|
|
226 10D+2 0.09257 -0.01396 -0.10091 -0.04925 -0.08029
|
|
227 10D-2 0.13431 -0.02417 -0.04925 -0.15778 -0.13906
|
|
228 11D 0 0.04477 0.10806 -0.00609 -0.01055 -0.09026
|
|
229 11D+1 -0.24170 -0.02293 0.46454 0.73693 0.62514
|
|
230 11D-1 -0.20066 -0.01324 0.20052 0.46454 0.36092
|
|
231 11D+2 -0.11928 -0.06026 0.28306 0.25759 0.28828
|
|
232 11D-2 -0.23626 -0.10438 0.25759 0.58049 0.49931
|
|
233 12D 0 0.19224 0.36673 -0.00664 -0.01149 -0.03100
|
|
234 12D+1 -0.60364 0.38723 0.79049 1.12485 1.11493
|
|
235 12D-1 -0.50273 0.22357 0.21208 0.79049 0.64371
|
|
236 12D+2 -0.28325 -0.00335 0.43409 0.39739 0.49096
|
|
237 12D-2 -0.67803 -0.00579 0.39739 0.89296 0.85037
|
|
238 13F 0 -0.03551 0.05676 -0.01575 -0.02728 -0.01506
|
|
239 13F+1 0.00500 -0.06092 0.00240 0.01481 0.00191
|
|
240 13F-1 0.01805 -0.03517 0.01203 0.00240 0.00110
|
|
241 13F+2 0.01425 -0.05031 0.01813 0.03404 0.00873
|
|
242 13F-2 0.05367 -0.08713 0.03404 0.05743 0.01513
|
|
243 13F+3 0.02889 0.00000 -0.01833 0.01058 0.00000
|
|
244 13F-3 0.04407 -0.06559 0.01787 0.03096 0.01304
|
|
245 14F 0 0.19254 -0.08747 -0.06808 -0.11792 -0.25499
|
|
246 14F+1 -0.02947 0.27659 0.11427 0.13995 0.10092
|
|
247 14F-1 -0.07049 0.15969 0.00800 0.11427 0.05826
|
|
248 14F+2 -0.07820 0.12665 0.19496 0.04559 0.22546
|
|
249 14F-2 -0.30576 0.21937 0.04559 0.24760 0.39051
|
|
250 14F+3 -0.03284 0.00000 0.15672 -0.09048 0.00000
|
|
251 14F-3 -0.22818 0.08703 0.07419 0.12850 0.30497
|
|
252 15G 0 0.04375 -0.06540 0.00655 0.01134 -0.02138
|
|
253 15G+1 0.03597 -0.00477 0.02409 0.04937 -0.03194
|
|
254 15G-1 0.02918 -0.00275 0.02155 0.02409 -0.01844
|
|
255 15G+2 -0.00053 0.04927 0.02101 -0.00861 0.00567
|
|
256 15G-2 -0.04864 0.08534 -0.00861 0.01107 0.00983
|
|
257 15G+3 0.02589 0.00000 0.06062 -0.03500 0.00000
|
|
258 15G-3 -0.07769 0.07378 -0.03142 -0.05442 0.05098
|
|
259 15G+4 0.00949 -0.01802 0.05250 -0.00665 -0.01653
|
|
260 15G-4 -0.05387 0.03121 0.00665 -0.04482 0.02863
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.07765
|
|
2 2S -0.10177 0.13037
|
|
3 3S 0.16984 -0.22259 0.39939
|
|
4 4S -0.05555 0.07186 -0.13499 0.04749
|
|
5 5S 0.02315 -0.03239 0.10325 -0.04847 0.12735
|
|
6 6S 0.03653 -0.05322 0.16240 -0.07430 0.18944
|
|
7 7S 0.01285 -0.01844 0.05757 -0.02575 0.06690
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00219 0.00289 -0.00938 0.00222 -0.00941
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00163 -0.00279 0.00995 -0.00261 0.01100
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00101 -0.00169 0.00505 -0.00233 0.00525
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00515 -0.00711 0.02501 -0.01018 0.02906
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00868 -0.01180 0.03966 -0.01674 0.04613
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00512 -0.00725 0.02365 -0.01013 0.02728
|
|
26 14D 0 0.00015 -0.00022 0.00071 -0.00034 0.00089
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00026 0.00033 -0.00093 0.00042 -0.00101
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.00007 0.00005 -0.00018
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00009 -0.00011 0.00012 -0.00002 -0.00013
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00004 -0.00011 0.00022 -0.00012 0.00020
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.00017 0.00031 -0.00085 0.00039 -0.00091
|
|
53 19F 0 0.00007 -0.00017 0.00045 -0.00022 0.00051
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.00010 0.00021 -0.00060 0.00029 -0.00071
|
|
60 20F 0 0.00018 -0.00024 0.00061 -0.00028 0.00060
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.00023 0.00031 -0.00080 0.00036 -0.00079
|
|
67 21G 0 -0.00003 0.00009 -0.00023 0.00010 -0.00024
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00005 -0.00014 0.00037 -0.00017 0.00039
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00005 0.00008 -0.00021 0.00009 -0.00021
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00011 -0.00016 0.00041 -0.00019 0.00042
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.00002 0.00005 -0.00013 0.00006 -0.00013
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00076 -0.00108 0.00318 -0.00159 0.00394
|
|
97 2S 0.00178 -0.00255 0.00733 -0.00364 0.00885
|
|
98 3S 0.00350 -0.00477 0.01441 -0.00737 0.01855
|
|
99 4S 0.00138 -0.00165 0.00477 -0.00297 0.00721
|
|
100 5S -0.00038 0.00054 -0.00187 0.00072 -0.00204
|
|
101 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PY -0.00002 0.00003 -0.00010 0.00005 -0.00014
|
|
103 6PZ 0.00002 -0.00004 0.00012 -0.00006 0.00015
|
|
104 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PY -0.00013 0.00019 -0.00051 0.00024 -0.00056
|
|
106 7PZ 0.00012 -0.00017 0.00049 -0.00022 0.00054
|
|
107 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8PY -0.00034 0.00042 -0.00155 0.00085 -0.00237
|
|
109 8PZ 0.00041 -0.00056 0.00194 -0.00094 0.00259
|
|
110 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9PY -0.00013 0.00007 -0.00042 0.00031 -0.00097
|
|
112 9PZ 0.00032 -0.00041 0.00144 -0.00070 0.00196
|
|
113 10D 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
114 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10D-1 -0.00002 0.00002 -0.00005 0.00002 -0.00004
|
|
116 10D+2 -0.00001 0.00001 -0.00003 0.00001 -0.00002
|
|
117 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00001 -0.00002 0.00006 -0.00002 0.00005
|
|
119 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 11D-1 -0.00002 0.00003 -0.00015 0.00009 -0.00028
|
|
121 11D+2 0.00000 0.00000 -0.00006 0.00004 -0.00015
|
|
122 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 12D 0 0.00002 -0.00005 0.00016 -0.00006 0.00015
|
|
124 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 12D-1 -0.00001 0.00002 -0.00020 0.00012 -0.00043
|
|
126 12D+2 0.00002 -0.00004 0.00002 0.00002 -0.00014
|
|
127 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
131 13F+2 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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234 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000
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235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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237 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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216 217 218 219 220
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216 7PZ 0.00001
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217 8PX 0.00002 0.00022
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218 8PY 0.00001 0.00011 0.00009
|
|
219 8PZ 0.00003 0.00014 0.00008 0.00016
|
|
220 9PX 0.00001 0.00020 0.00009 0.00012 0.00019
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221 9PY 0.00001 0.00009 0.00009 0.00007 0.00008
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222 9PZ 0.00003 0.00013 0.00007 0.00016 0.00011
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223 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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224 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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229 11D+1 0.00000 0.00002 0.00001 0.00002 0.00001
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230 11D-1 0.00000 0.00001 0.00001 0.00001 0.00001
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231 11D+2 0.00000 0.00001 0.00000 0.00001 0.00001
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232 11D-2 0.00000 0.00001 0.00001 0.00001 0.00001
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233 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000
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234 12D+1 0.00001 0.00005 0.00002 0.00004 0.00004
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235 12D-1 0.00000 0.00002 0.00002 0.00002 0.00002
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236 12D+2 0.00000 0.00002 0.00000 0.00001 0.00002
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237 12D-2 0.00000 0.00002 0.00002 0.00002 0.00002
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238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 -0.00001 0.00000 -0.00001 -0.00001
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246 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00001 0.00000 0.00001 0.00001
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249 14F-2 0.00000 0.00001 0.00001 0.00001 0.00001
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00000 0.00001 0.00000 0.00001 0.00001
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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221 222 223 224 225
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221 9PY 0.00010
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222 9PZ 0.00006 0.00017
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223 10D 0 0.00000 0.00000 0.00000
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224 10D+1 0.00000 0.00000 0.00000 0.00000
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225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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229 11D+1 0.00001 0.00002 0.00000 0.00000 0.00000
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230 11D-1 0.00001 0.00001 0.00000 0.00000 0.00000
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231 11D+2 0.00000 0.00001 0.00000 0.00000 0.00000
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232 11D-2 0.00001 0.00001 0.00000 0.00000 0.00000
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233 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000
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234 12D+1 0.00002 0.00004 0.00000 0.00000 0.00000
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235 12D-1 0.00002 0.00003 0.00000 0.00000 0.00000
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236 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000
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237 12D-2 0.00002 0.00002 0.00000 0.00000 0.00000
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238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00001 0.00000 0.00000 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00001 0.00000 0.00000 0.00000
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249 14F-2 0.00001 0.00001 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00000 0.00001 0.00000 0.00000 0.00000
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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226 227 228 229 230
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|
226 10D+2 0.00000
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227 10D-2 0.00000 0.00000
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228 11D 0 0.00000 0.00000 0.00000
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229 11D+1 0.00000 0.00000 0.00000 0.00000
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230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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234 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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237 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
231 232 233 234 235
|
|
231 11D+2 0.00000
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|
232 11D-2 0.00000 0.00000
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|
233 12D 0 0.00000 0.00000 0.00000
|
|
234 12D+1 0.00000 0.00000 0.00000 0.00001
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235 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000
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236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
237 12D-2 0.00000 0.00000 0.00000 0.00001 0.00000
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238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 12D+2 0.00000
|
|
237 12D-2 0.00000 0.00001
|
|
238 13F 0 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 13F+2 0.00000
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|
242 13F-2 0.00000 0.00000
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|
243 13F+3 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
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|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+1 0.00000
|
|
247 14F-1 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 14F-3 0.00000
|
|
252 15G 0 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 15G-2 0.00000
|
|
257 15G+3 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.07765
|
|
2 2S -0.10177 0.13037
|
|
3 3S 0.16984 -0.22259 0.39939
|
|
4 4S -0.05555 0.07186 -0.13499 0.04749
|
|
5 5S 0.02315 -0.03239 0.10325 -0.04847 0.12735
|
|
6 6S 0.03653 -0.05322 0.16240 -0.07430 0.18944
|
|
7 7S 0.01285 -0.01844 0.05757 -0.02575 0.06690
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00219 0.00289 -0.00938 0.00222 -0.00941
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00163 -0.00279 0.00995 -0.00261 0.01100
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00101 -0.00169 0.00505 -0.00233 0.00525
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00515 -0.00711 0.02501 -0.01018 0.02906
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00868 -0.01180 0.03966 -0.01674 0.04613
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00512 -0.00725 0.02365 -0.01013 0.02728
|
|
26 14D 0 0.00015 -0.00022 0.00071 -0.00034 0.00089
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.00026 0.00033 -0.00093 0.00042 -0.00101
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.00007 0.00005 -0.00018
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00009 -0.00011 0.00012 -0.00002 -0.00013
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251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 13F+2 0.00000
|
|
242 13F-2 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+1 0.00000
|
|
247 14F-1 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 14F-3 0.00000
|
|
252 15G 0 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 15G-2 0.00000
|
|
257 15G+3 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.15531
|
|
2 2S -0.03337 0.26073
|
|
3 3S -0.11089 0.41043 0.79878
|
|
4 4S -0.02099 0.10316 0.24168 0.09498
|
|
5 5S 0.00458 -0.02861 -0.12821 -0.08338 0.25470
|
|
6 6S 0.00398 -0.02763 -0.12580 -0.08999 0.33548
|
|
7 7S 0.00075 -0.00529 -0.02538 -0.01897 0.08398
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
97 2S 0.00000 0.00000 -0.00004 -0.00010 0.00135
|
|
98 3S 0.00003 -0.00021 -0.00112 -0.00122 0.00724
|
|
99 4S 0.00004 -0.00023 -0.00105 -0.00113 0.00495
|
|
100 5S -0.00001 0.00008 0.00045 0.00029 -0.00151
|
|
101 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
103 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PY 0.00000 0.00000 0.00000 -0.00001 0.00008
|
|
106 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00005
|
|
107 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8PY 0.00000 -0.00003 -0.00017 -0.00019 0.00102
|
|
109 8PZ 0.00000 -0.00002 -0.00014 -0.00014 0.00072
|
|
110 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9PY 0.00001 -0.00002 -0.00015 -0.00018 0.00084
|
|
112 9PZ 0.00001 -0.00006 -0.00034 -0.00026 0.00109
|
|
113 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 11D-1 0.00000 0.00000 -0.00001 -0.00001 0.00005
|
|
121 11D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
122 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
124 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 12D-1 0.00000 0.00000 -0.00006 -0.00006 0.00023
|
|
126 12D+2 0.00000 0.00001 0.00000 -0.00001 0.00006
|
|
127 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 14F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
152 2S 0.00000 0.00000 -0.00004 -0.00010 0.00135
|
|
153 3S 0.00003 -0.00021 -0.00112 -0.00122 0.00724
|
|
154 4S 0.00004 -0.00023 -0.00105 -0.00113 0.00495
|
|
155 5S -0.00001 0.00008 0.00045 0.00029 -0.00151
|
|
156 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 7PX 0.00000 0.00000 0.00000 -0.00001 0.00006
|
|
160 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
161 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00005
|
|
162 8PX 0.00000 -0.00002 -0.00013 -0.00015 0.00077
|
|
163 8PY 0.00000 -0.00001 -0.00004 -0.00005 0.00026
|
|
164 8PZ 0.00000 -0.00002 -0.00014 -0.00014 0.00072
|
|
165 9PX 0.00000 -0.00001 -0.00012 -0.00014 0.00063
|
|
166 9PY 0.00000 0.00000 -0.00004 -0.00005 0.00021
|
|
167 9PZ 0.00001 -0.00006 -0.00034 -0.00026 0.00109
|
|
168 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00004
|
|
175 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
176 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
177 11D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
178 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
179 12D+1 0.00000 0.00000 -0.00005 -0.00004 0.00017
|
|
180 12D-1 0.00000 0.00000 -0.00002 -0.00001 0.00006
|
|
181 12D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
182 12D-2 0.00000 0.00000 0.00000 -0.00001 0.00005
|
|
183 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 14F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
195 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
207 2S 0.00000 0.00000 -0.00004 -0.00010 0.00135
|
|
208 3S 0.00003 -0.00021 -0.00112 -0.00122 0.00724
|
|
209 4S 0.00004 -0.00023 -0.00105 -0.00113 0.00495
|
|
210 5S -0.00001 0.00008 0.00045 0.00029 -0.00151
|
|
211 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 7PX 0.00000 0.00000 0.00000 -0.00001 0.00006
|
|
215 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
216 7PZ 0.00000 0.00000 0.00000 -0.00001 0.00005
|
|
217 8PX 0.00000 -0.00002 -0.00013 -0.00015 0.00077
|
|
218 8PY 0.00000 -0.00001 -0.00004 -0.00005 0.00026
|
|
219 8PZ 0.00000 -0.00002 -0.00014 -0.00014 0.00072
|
|
220 9PX 0.00000 -0.00001 -0.00012 -0.00014 0.00063
|
|
221 9PY 0.00000 0.00000 -0.00004 -0.00005 0.00021
|
|
222 9PZ 0.00001 -0.00006 -0.00034 -0.00026 0.00109
|
|
223 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 11D+1 0.00000 0.00000 0.00000 -0.00001 0.00004
|
|
230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
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221 222 223 224 225
|
|
221 9PY 0.00019
|
|
222 9PZ 0.00000 0.00034
|
|
223 10D 0 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10D+2 0.00000
|
|
227 10D-2 0.00000 0.00000
|
|
228 11D 0 0.00000 0.00000 0.00000
|
|
229 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 11D+2 0.00000
|
|
232 11D-2 0.00000 0.00000
|
|
233 12D 0 0.00000 0.00000 0.00000
|
|
234 12D+1 0.00000 0.00000 0.00000 0.00003
|
|
235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 12D+2 0.00001
|
|
237 12D-2 0.00000 0.00001
|
|
238 13F 0 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 13F+2 0.00000
|
|
242 13F-2 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+1 0.00000
|
|
247 14F-1 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 14F-3 0.00000
|
|
252 15G 0 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 15G-2 0.00000
|
|
257 15G+3 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 1.99960 0.99980 0.99980 0.00000
|
|
2 2S 0.67797 0.33899 0.33899 0.00000
|
|
3 3S 1.05278 0.52639 0.52639 0.00000
|
|
4 4S 0.21742 0.10871 0.10871 0.00000
|
|
5 5S 0.48772 0.24386 0.24386 0.00000
|
|
6 6S 0.91555 0.45778 0.45778 0.00000
|
|
7 7S 0.26316 0.13158 0.13158 0.00000
|
|
8 8PX 0.95822 0.47911 0.47911 0.00000
|
|
9 8PY 0.95822 0.47911 0.47911 0.00000
|
|
10 8PZ 0.96715 0.48357 0.48357 0.00000
|
|
11 9PX 0.91746 0.45873 0.45873 0.00000
|
|
12 9PY 0.91746 0.45873 0.45873 0.00000
|
|
13 9PZ 0.91511 0.45755 0.45755 0.00000
|
|
14 10PX 0.15520 0.07760 0.07760 0.00000
|
|
15 10PY 0.15520 0.07760 0.07760 0.00000
|
|
16 10PZ 0.16691 0.08345 0.08345 0.00000
|
|
17 11PX 0.32092 0.16046 0.16046 0.00000
|
|
18 11PY 0.32092 0.16046 0.16046 0.00000
|
|
19 11PZ 0.45355 0.22677 0.22677 0.00000
|
|
20 12PX 0.43254 0.21627 0.21627 0.00000
|
|
21 12PY 0.43254 0.21627 0.21627 0.00000
|
|
22 12PZ 0.63839 0.31920 0.31920 0.00000
|
|
23 13PX 0.06371 0.03185 0.03185 0.00000
|
|
24 13PY 0.06371 0.03185 0.03185 0.00000
|
|
25 13PZ 0.25473 0.12737 0.12737 0.00000
|
|
26 14D 0 -0.00008 -0.00004 -0.00004 0.00000
|
|
27 14D+1 0.02595 0.01297 0.01297 0.00000
|
|
28 14D-1 0.02595 0.01297 0.01297 0.00000
|
|
29 14D+2 0.01585 0.00793 0.00793 0.00000
|
|
30 14D-2 0.01585 0.00793 0.00793 0.00000
|
|
31 15D 0 0.00009 0.00004 0.00004 0.00000
|
|
32 15D+1 0.03252 0.01626 0.01626 0.00000
|
|
33 15D-1 0.03252 0.01626 0.01626 0.00000
|
|
34 15D+2 0.01938 0.00969 0.00969 0.00000
|
|
35 15D-2 0.01938 0.00969 0.00969 0.00000
|
|
36 16D 0 0.00001 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00475 0.00238 0.00238 0.00000
|
|
38 16D-1 0.00475 0.00238 0.00238 0.00000
|
|
39 16D+2 0.00270 0.00135 0.00135 0.00000
|
|
40 16D-2 0.00270 0.00135 0.00135 0.00000
|
|
41 17D 0 0.00001 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00090 0.00045 0.00045 0.00000
|
|
43 17D-1 0.00090 0.00045 0.00045 0.00000
|
|
44 17D+2 0.00053 0.00026 0.00026 0.00000
|
|
45 17D-2 0.00053 0.00026 0.00026 0.00000
|
|
46 18F 0 0.00115 0.00058 0.00058 0.00000
|
|
47 18F+1 0.00026 0.00013 0.00013 0.00000
|
|
48 18F-1 0.00026 0.00013 0.00013 0.00000
|
|
49 18F+2 0.00269 0.00134 0.00134 0.00000
|
|
50 18F-2 0.00269 0.00134 0.00134 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00078 0.00039 0.00039 0.00000
|
|
53 19F 0 0.00081 0.00041 0.00041 0.00000
|
|
54 19F+1 0.00022 0.00011 0.00011 0.00000
|
|
55 19F-1 0.00022 0.00011 0.00011 0.00000
|
|
56 19F+2 0.00291 0.00146 0.00146 0.00000
|
|
57 19F-2 0.00291 0.00146 0.00146 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00073 0.00036 0.00036 0.00000
|
|
60 20F 0 0.00035 0.00018 0.00018 0.00000
|
|
61 20F+1 0.00004 0.00002 0.00002 0.00000
|
|
62 20F-1 0.00004 0.00002 0.00002 0.00000
|
|
63 20F+2 0.00046 0.00023 0.00023 0.00000
|
|
64 20F-2 0.00046 0.00023 0.00023 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00038 0.00019 0.00019 0.00000
|
|
67 21G 0 0.00007 0.00004 0.00004 0.00000
|
|
68 21G+1 0.00014 0.00007 0.00007 0.00000
|
|
69 21G-1 0.00014 0.00007 0.00007 0.00000
|
|
70 21G+2 0.00026 0.00013 0.00013 0.00000
|
|
71 21G-2 0.00026 0.00013 0.00013 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00011 0.00006 0.00006 0.00000
|
|
74 21G+4 0.00010 0.00005 0.00005 0.00000
|
|
75 21G-4 0.00010 0.00005 0.00005 0.00000
|
|
76 22G 0 0.00005 0.00003 0.00003 0.00000
|
|
77 22G+1 0.00003 0.00001 0.00001 0.00000
|
|
78 22G-1 0.00003 0.00001 0.00001 0.00000
|
|
79 22G+2 0.00003 0.00002 0.00002 0.00000
|
|
80 22G-2 0.00003 0.00002 0.00002 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00018 0.00009 0.00009 0.00000
|
|
83 22G+4 0.00003 0.00001 0.00001 0.00000
|
|
84 22G-4 0.00003 0.00001 0.00001 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00005 0.00002 0.00002 0.00000
|
|
87 23H-1 0.00005 0.00002 0.00002 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00006 0.00003 0.00003 0.00000
|
|
92 23H+4 0.00006 0.00003 0.00003 0.00000
|
|
93 23H-4 0.00006 0.00003 0.00003 0.00000
|
|
94 23H+5 0.00001 0.00001 0.00001 0.00000
|
|
95 23H-5 0.00001 0.00001 0.00001 0.00000
|
|
96 2 H 1S 0.03249 0.01625 0.01625 0.00000
|
|
97 2S 0.13749 0.06874 0.06874 0.00000
|
|
98 3S 0.38021 0.19011 0.19011 0.00000
|
|
99 4S 0.37066 0.18533 0.18533 0.00000
|
|
100 5S 0.06372 0.03186 0.03186 0.00000
|
|
101 6PX 0.00001 0.00001 0.00001 0.00000
|
|
102 6PY 0.00009 0.00004 0.00004 0.00000
|
|
103 6PZ 0.00006 0.00003 0.00003 0.00000
|
|
104 7PX 0.00009 0.00004 0.00004 0.00000
|
|
105 7PY 0.00071 0.00035 0.00035 0.00000
|
|
106 7PZ 0.00046 0.00023 0.00023 0.00000
|
|
107 8PX 0.00156 0.00078 0.00078 0.00000
|
|
108 8PY 0.00788 0.00394 0.00394 0.00000
|
|
109 8PZ 0.00513 0.00257 0.00257 0.00000
|
|
110 9PX 0.00464 0.00232 0.00232 0.00000
|
|
111 9PY 0.00687 0.00343 0.00343 0.00000
|
|
112 9PZ 0.00746 0.00373 0.00373 0.00000
|
|
113 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
114 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00001 0.00000 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00008 0.00004 0.00004 0.00000
|
|
119 11D+1 0.00001 0.00000 0.00000 0.00000
|
|
120 11D-1 0.00022 0.00011 0.00011 0.00000
|
|
121 11D+2 0.00013 0.00007 0.00007 0.00000
|
|
122 11D-2 0.00009 0.00004 0.00004 0.00000
|
|
123 12D 0 0.00053 0.00027 0.00027 0.00000
|
|
124 12D+1 0.00011 0.00006 0.00006 0.00000
|
|
125 12D-1 0.00081 0.00041 0.00041 0.00000
|
|
126 12D+2 0.00039 0.00020 0.00020 0.00000
|
|
127 12D-2 0.00093 0.00047 0.00047 0.00000
|
|
128 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
135 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
136 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00007 0.00003 0.00003 0.00000
|
|
138 14F+2 0.00007 0.00003 0.00003 0.00000
|
|
139 14F-2 0.00002 0.00001 0.00001 0.00000
|
|
140 14F+3 0.00007 0.00003 0.00003 0.00000
|
|
141 14F-3 0.00001 0.00001 0.00001 0.00000
|
|
142 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.03249 0.01625 0.01625 0.00000
|
|
152 2S 0.13749 0.06874 0.06874 0.00000
|
|
153 3S 0.38021 0.19011 0.19011 0.00000
|
|
154 4S 0.37066 0.18533 0.18533 0.00000
|
|
155 5S 0.06372 0.03186 0.03186 0.00000
|
|
156 6PX 0.00007 0.00003 0.00003 0.00000
|
|
157 6PY 0.00003 0.00002 0.00002 0.00000
|
|
158 6PZ 0.00006 0.00003 0.00003 0.00000
|
|
159 7PX 0.00055 0.00028 0.00028 0.00000
|
|
160 7PY 0.00024 0.00012 0.00012 0.00000
|
|
161 7PZ 0.00046 0.00023 0.00023 0.00000
|
|
162 8PX 0.00630 0.00315 0.00315 0.00000
|
|
163 8PY 0.00314 0.00157 0.00157 0.00000
|
|
164 8PZ 0.00513 0.00257 0.00257 0.00000
|
|
165 9PX 0.00631 0.00316 0.00316 0.00000
|
|
166 9PY 0.00520 0.00260 0.00260 0.00000
|
|
167 9PZ 0.00746 0.00373 0.00373 0.00000
|
|
168 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
169 10D+1 0.00001 0.00000 0.00000 0.00000
|
|
170 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
171 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
172 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
173 11D 0 0.00008 0.00004 0.00004 0.00000
|
|
174 11D+1 0.00017 0.00008 0.00008 0.00000
|
|
175 11D-1 0.00006 0.00003 0.00003 0.00000
|
|
176 11D+2 0.00010 0.00005 0.00005 0.00000
|
|
177 11D-2 0.00012 0.00006 0.00006 0.00000
|
|
178 12D 0 0.00053 0.00027 0.00027 0.00000
|
|
179 12D+1 0.00064 0.00032 0.00032 0.00000
|
|
180 12D-1 0.00029 0.00014 0.00014 0.00000
|
|
181 12D+2 0.00080 0.00040 0.00040 0.00000
|
|
182 12D-2 0.00053 0.00026 0.00026 0.00000
|
|
183 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
186 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
190 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
191 14F+1 0.00005 0.00003 0.00003 0.00000
|
|
192 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
193 14F+2 0.00003 0.00002 0.00002 0.00000
|
|
194 14F-2 0.00006 0.00003 0.00003 0.00000
|
|
195 14F+3 0.00007 0.00003 0.00003 0.00000
|
|
196 14F-3 0.00001 0.00001 0.00001 0.00000
|
|
197 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
203 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
204 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.03249 0.01625 0.01625 0.00000
|
|
207 2S 0.13749 0.06874 0.06874 0.00000
|
|
208 3S 0.38021 0.19011 0.19011 0.00000
|
|
209 4S 0.37066 0.18533 0.18533 0.00000
|
|
210 5S 0.06372 0.03186 0.03186 0.00000
|
|
211 6PX 0.00007 0.00003 0.00003 0.00000
|
|
212 6PY 0.00003 0.00002 0.00002 0.00000
|
|
213 6PZ 0.00006 0.00003 0.00003 0.00000
|
|
214 7PX 0.00055 0.00028 0.00028 0.00000
|
|
215 7PY 0.00024 0.00012 0.00012 0.00000
|
|
216 7PZ 0.00046 0.00023 0.00023 0.00000
|
|
217 8PX 0.00630 0.00315 0.00315 0.00000
|
|
218 8PY 0.00314 0.00157 0.00157 0.00000
|
|
219 8PZ 0.00513 0.00257 0.00257 0.00000
|
|
220 9PX 0.00631 0.00316 0.00316 0.00000
|
|
221 9PY 0.00520 0.00260 0.00260 0.00000
|
|
222 9PZ 0.00746 0.00373 0.00373 0.00000
|
|
223 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00001 0.00000 0.00000 0.00000
|
|
225 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
226 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
227 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
228 11D 0 0.00008 0.00004 0.00004 0.00000
|
|
229 11D+1 0.00017 0.00008 0.00008 0.00000
|
|
230 11D-1 0.00006 0.00003 0.00003 0.00000
|
|
231 11D+2 0.00010 0.00005 0.00005 0.00000
|
|
232 11D-2 0.00012 0.00006 0.00006 0.00000
|
|
233 12D 0 0.00053 0.00027 0.00027 0.00000
|
|
234 12D+1 0.00064 0.00032 0.00032 0.00000
|
|
235 12D-1 0.00029 0.00014 0.00014 0.00000
|
|
236 12D+2 0.00080 0.00040 0.00040 0.00000
|
|
237 12D-2 0.00053 0.00026 0.00026 0.00000
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
246 14F+1 0.00005 0.00003 0.00003 0.00000
|
|
247 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
248 14F+2 0.00003 0.00002 0.00002 0.00000
|
|
249 14F-2 0.00006 0.00003 0.00003 0.00000
|
|
250 14F+3 0.00007 0.00003 0.00003 0.00000
|
|
251 14F-3 0.00001 0.00001 0.00001 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 P 13.814538 0.372021 0.372021 0.372021
|
|
2 H 0.372021 0.679557 -0.014222 -0.014222
|
|
3 H 0.372021 -0.014222 0.679557 -0.014222
|
|
4 H 0.372021 -0.014222 -0.014222 0.679557
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 P 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P 0.069400 0.000000
|
|
2 H -0.023133 0.000000
|
|
3 H -0.023133 0.000000
|
|
4 H -0.023133 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 55.5601
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.6544 Tot= 0.6544
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -14.8776 YY= -14.8776 ZZ= -17.2719
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.7981 YY= 0.7981 ZZ= -1.5962
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= -0.1630 ZZZ= -1.7559 XYY= 0.0000
|
|
XXY= 0.1630 XXZ= -0.2036 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.2036 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -31.4072 YYYY= -31.4072 ZZZZ= -37.0085 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5918 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -10.4691 XXZZ= -10.9515 YYZZ= -10.9515
|
|
XXYZ= 0.5918 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.751352843320D+01 E-N=-8.507452377141D+02 KE= 3.424444969858D+02
|
|
Symmetry A' KE= 3.108727339760D+02
|
|
Symmetry A" KE= 3.157176300978D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -79.944818 106.214682
|
|
2 (A1)--O -7.487443 15.856683
|
|
3 (E)--O -5.381116 14.766403
|
|
4 (E)--O -5.381116 14.766403
|
|
5 (A1)--O -5.380386 14.796253
|
|
6 (A1)--O -0.853105 1.452479
|
|
7 (E)--O -0.520031 1.019479
|
|
8 (E)--O -0.520031 1.019479
|
|
9 (A1)--O -0.389050 1.330388
|
|
10 (A1)--V 0.088770 0.334622
|
|
11 (E)--V 0.130688 0.490885
|
|
12 (E)--V 0.130688 0.490885
|
|
13 (E)--V 0.162877 0.292432
|
|
14 (E)--V 0.162877 0.292432
|
|
15 (A1)--V 0.217672 0.503612
|
|
16 (A1)--V 0.320620 0.595282
|
|
17 (E)--V 0.325738 0.637160
|
|
18 (E)--V 0.325738 0.637160
|
|
19 (E)--V 0.341633 0.939975
|
|
20 (E)--V 0.341633 0.939975
|
|
21 (A1)--V 0.364258 0.816704
|
|
22 (A1)--V 0.414343 1.073500
|
|
23 (E)--V 0.512111 0.775655
|
|
24 (E)--V 0.512111 0.775655
|
|
25 (A2)--V 0.638997 0.744004
|
|
26 (E)--V 0.650788 0.737085
|
|
27 (E)--V 0.650788 0.737085
|
|
28 (E)--V 0.688483 0.963875
|
|
29 (E)--V 0.688483 0.963875
|
|
30 (A1)--V 0.766673 0.930958
|
|
31 (A1)--V 0.810417 1.033662
|
|
32 (A1)--V 0.835251 1.270194
|
|
33 (E)--V 0.910396 1.073011
|
|
34 (E)--V 0.910396 1.073011
|
|
35 (A2)--V 0.942391 1.010229
|
|
36 (E)--V 0.942680 1.426882
|
|
37 (E)--V 0.942680 1.426882
|
|
38 (A1)--V 0.970670 1.440937
|
|
39 (E)--V 0.987625 1.509473
|
|
40 (E)--V 0.987625 1.509473
|
|
41 (A1)--V 1.010548 1.856546
|
|
42 (E)--V 1.047064 1.439035
|
|
43 (E)--V 1.047064 1.439035
|
|
44 (A1)--V 1.059586 1.975031
|
|
45 (E)--V 1.081672 1.350426
|
|
46 (E)--V 1.081672 1.350426
|
|
47 (A1)--V 1.113018 1.884243
|
|
48 (E)--V 1.150506 2.270521
|
|
49 (E)--V 1.150506 2.270521
|
|
50 (E)--V 1.535035 2.075627
|
|
51 (E)--V 1.535035 2.075627
|
|
52 (E)--V 1.669227 1.841007
|
|
53 (E)--V 1.669227 1.841007
|
|
54 (A2)--V 1.683786 1.979473
|
|
55 (E)--V 1.726561 2.068586
|
|
56 (E)--V 1.726561 2.068586
|
|
57 (A1)--V 1.787228 2.862567
|
|
58 (A1)--V 1.819663 2.050195
|
|
59 (E)--V 1.866166 2.136047
|
|
60 (E)--V 1.866166 2.136047
|
|
61 (A2)--V 1.915074 2.028575
|
|
62 (E)--V 1.937463 2.388900
|
|
63 (E)--V 1.937463 2.388900
|
|
64 (A1)--V 1.944672 2.228900
|
|
65 (A1)--V 2.038686 2.391308
|
|
66 (A2)--V 2.099611 2.353632
|
|
67 (E)--V 2.101414 2.409396
|
|
68 (E)--V 2.101414 2.409396
|
|
69 (A1)--V 2.153296 2.591919
|
|
70 (E)--V 2.187365 2.500907
|
|
71 (E)--V 2.187365 2.500907
|
|
72 (E)--V 2.235024 2.480192
|
|
73 (E)--V 2.235024 2.480192
|
|
74 (E)--V 2.242387 2.783028
|
|
75 (E)--V 2.242387 2.783028
|
|
76 (A1)--V 2.322744 3.013756
|
|
77 (E)--V 2.356952 2.546648
|
|
78 (E)--V 2.356952 2.546648
|
|
79 (A2)--V 2.402231 2.556526
|
|
80 (A1)--V 2.414454 3.124971
|
|
81 (E)--V 2.421235 3.324338
|
|
82 (E)--V 2.421235 3.324338
|
|
83 (A1)--V 2.482952 3.171506
|
|
84 (E)--V 2.533634 2.822673
|
|
85 (E)--V 2.533634 2.822673
|
|
86 (A1)--V 2.535630 3.187740
|
|
87 (A1)--V 2.661574 4.035830
|
|
88 (E)--V 2.685108 4.263712
|
|
89 (E)--V 2.685108 4.263712
|
|
90 (E)--V 2.998454 3.542093
|
|
91 (E)--V 2.998454 3.542093
|
|
92 (A2)--V 3.145629 3.426739
|
|
93 (E)--V 3.375698 4.406973
|
|
94 (E)--V 3.375698 4.406973
|
|
95 (A1)--V 3.465571 4.573378
|
|
96 (E)--V 3.492747 5.298694
|
|
97 (E)--V 3.492747 5.298694
|
|
98 (A1)--V 3.524145 4.987901
|
|
99 (E)--V 3.605489 4.605767
|
|
100 (E)--V 3.605489 4.605767
|
|
101 (E)--V 3.846137 4.501826
|
|
102 (E)--V 3.846137 4.501826
|
|
103 (A2)--V 3.875059 4.043178
|
|
104 (A1)--V 3.880448 4.488537
|
|
105 (E)--V 3.891714 4.344985
|
|
106 (E)--V 3.891714 4.344985
|
|
107 (A2)--V 4.028994 4.582728
|
|
108 (E)--V 4.127340 4.381036
|
|
109 (E)--V 4.127340 4.381036
|
|
110 (E)--V 4.186863 4.804203
|
|
111 (E)--V 4.186863 4.804203
|
|
112 (A1)--V 4.366290 6.006872
|
|
113 (E)--V 4.416010 4.952589
|
|
114 (E)--V 4.416010 4.952589
|
|
115 (A1)--V 4.443961 5.639635
|
|
116 (A2)--V 4.539716 4.863701
|
|
117 (E)--V 4.554155 5.284359
|
|
118 (E)--V 4.554155 5.284359
|
|
119 (A1)--V 4.640183 5.709764
|
|
120 (A1)--V 4.709424 7.107574
|
|
121 (E)--V 4.714788 5.526539
|
|
122 (E)--V 4.714788 5.526539
|
|
123 (A2)--V 4.848039 5.831848
|
|
124 (E)--V 4.904870 5.622054
|
|
125 (E)--V 4.904870 5.622054
|
|
126 (A1)--V 4.929802 6.302885
|
|
127 (E)--V 4.951302 5.671486
|
|
128 (E)--V 4.951302 5.671486
|
|
129 (E)--V 5.013545 5.668687
|
|
130 (E)--V 5.013545 5.668687
|
|
131 (A1)--V 5.062882 5.683990
|
|
132 (E)--V 5.097434 5.407946
|
|
133 (E)--V 5.097434 5.407946
|
|
134 (E)--V 5.101851 5.856554
|
|
135 (E)--V 5.101851 5.856554
|
|
136 (A1)--V 5.136260 6.446207
|
|
137 (A2)--V 5.204078 5.514312
|
|
138 (E)--V 5.209426 6.445961
|
|
139 (E)--V 5.209426 6.445961
|
|
140 (A1)--V 5.276998 5.878329
|
|
141 (E)--V 5.322487 5.740005
|
|
142 (E)--V 5.322487 5.740005
|
|
143 (A1)--V 5.332453 6.490446
|
|
144 (E)--V 5.354605 6.142266
|
|
145 (E)--V 5.354605 6.142266
|
|
146 (A1)--V 5.427653 6.531601
|
|
147 (E)--V 5.429245 6.947586
|
|
148 (E)--V 5.429245 6.947586
|
|
149 (A1)--V 5.468632 8.520724
|
|
150 (A2)--V 5.502106 5.801169
|
|
151 (E)--V 5.583571 6.003741
|
|
152 (E)--V 5.583571 6.003741
|
|
153 (A1)--V 5.683010 6.808294
|
|
154 (E)--V 5.780195 6.402714
|
|
155 (E)--V 5.780195 6.402714
|
|
156 (E)--V 5.812402 6.260767
|
|
157 (E)--V 5.812402 6.260767
|
|
158 (A2)--V 5.934942 6.535481
|
|
159 (A1)--V 6.117349 6.619967
|
|
160 (E)--V 6.324874 6.883317
|
|
161 (E)--V 6.324874 6.883317
|
|
162 (A2)--V 6.465671 6.955971
|
|
163 (E)--V 6.469692 7.016154
|
|
164 (E)--V 6.469692 7.016154
|
|
165 (E)--V 7.043849 8.113139
|
|
166 (E)--V 7.043849 8.113139
|
|
167 (A1)--V 7.212627 8.506708
|
|
168 (E)--V 7.282162 8.547048
|
|
169 (E)--V 7.282162 8.547048
|
|
170 (A1)--V 7.384588 9.021971
|
|
171 (E)--V 7.414105 9.901312
|
|
172 (E)--V 7.414105 9.901312
|
|
173 (A2)--V 7.429563 8.062875
|
|
174 (E)--V 7.710022 9.659166
|
|
175 (E)--V 7.710022 9.659166
|
|
176 (A1)--V 8.189559 12.260924
|
|
177 (E)--V 8.276215 12.040230
|
|
178 (E)--V 8.276215 12.040230
|
|
179 (A1)--V 8.911607 14.090786
|
|
180 (E)--V 9.339973 12.374526
|
|
181 (E)--V 9.339973 12.374526
|
|
182 (A2)--V 12.604572 12.969099
|
|
183 (E)--V 12.614240 13.004460
|
|
184 (E)--V 12.614240 13.004460
|
|
185 (E)--V 12.619574 13.026007
|
|
186 (E)--V 12.619574 13.026007
|
|
187 (A1)--V 12.626889 13.072592
|
|
188 (A1)--V 12.651239 13.093294
|
|
189 (E)--V 12.661928 13.049208
|
|
190 (E)--V 12.661928 13.049208
|
|
191 (A2)--V 12.665585 13.023586
|
|
192 (E)--V 12.686560 13.023885
|
|
193 (E)--V 12.686560 13.023885
|
|
194 (A1)--V 12.686678 13.026170
|
|
195 (A2)--V 12.712556 13.076412
|
|
196 (E)--V 12.721504 13.170094
|
|
197 (E)--V 12.721504 13.170094
|
|
198 (E)--V 12.745445 13.166566
|
|
199 (E)--V 12.745445 13.166566
|
|
200 (E)--V 12.778858 13.270581
|
|
201 (E)--V 12.778858 13.270581
|
|
202 (A2)--V 12.808990 13.265612
|
|
203 (A1)--V 12.834698 13.403205
|
|
204 (E)--V 12.880197 13.419953
|
|
205 (E)--V 12.880197 13.419953
|
|
206 (E)--V 12.912581 13.487837
|
|
207 (E)--V 12.912581 13.487837
|
|
208 (A1)--V 13.024154 13.454950
|
|
209 (E)--V 13.025395 13.551879
|
|
210 (E)--V 13.025395 13.551879
|
|
211 (A2)--V 13.055101 13.585761
|
|
212 (E)--V 13.121488 13.694574
|
|
213 (E)--V 13.121488 13.694574
|
|
214 (A1)--V 13.171123 13.966925
|
|
215 (E)--V 13.464920 14.746882
|
|
216 (E)--V 13.464920 14.746882
|
|
217 (A2)--V 13.508228 13.922819
|
|
218 (A1)--V 13.667938 14.441143
|
|
219 (E)--V 13.686738 14.077911
|
|
220 (E)--V 13.686738 14.077911
|
|
221 (A1)--V 13.770816 14.648177
|
|
222 (E)--V 13.837416 14.487722
|
|
223 (E)--V 13.837416 14.487722
|
|
224 (E)--V 13.915000 14.574062
|
|
225 (E)--V 13.915000 14.574062
|
|
226 (A2)--V 13.918410 14.482539
|
|
227 (E)--V 13.945618 14.531339
|
|
228 (E)--V 13.945618 14.531339
|
|
229 (A1)--V 13.951811 14.628456
|
|
230 (A1)--V 14.074419 15.008535
|
|
231 (E)--V 14.080490 14.862842
|
|
232 (E)--V 14.080490 14.862842
|
|
233 (A1)--V 14.155311 16.120266
|
|
234 (A2)--V 14.199336 14.744357
|
|
235 (E)--V 14.203560 15.032682
|
|
236 (E)--V 14.203560 15.032682
|
|
237 (E)--V 14.283304 16.033305
|
|
238 (E)--V 14.283304 16.033305
|
|
239 (E)--V 14.654089 15.443050
|
|
240 (E)--V 14.654089 15.443050
|
|
241 (A1)--V 14.686762 15.549241
|
|
242 (E)--V 14.931215 15.743171
|
|
243 (E)--V 14.931215 15.743171
|
|
244 (A2)--V 14.950219 15.676396
|
|
245 (E)--V 15.877334 17.099483
|
|
246 (E)--V 15.877334 17.099483
|
|
247 (A1)--V 15.902373 17.410637
|
|
248 (A1)--V 17.405412 19.709238
|
|
249 (E)--V 17.422155 18.796354
|
|
250 (E)--V 17.422155 18.796354
|
|
251 (A2)--V 17.470517 18.809479
|
|
252 (E)--V 17.652177 18.986168
|
|
253 (E)--V 17.652177 18.986168
|
|
254 (A1)--V 18.467170 23.793035
|
|
255 (E)--V 18.709766 20.696281
|
|
256 (E)--V 18.709766 20.696281
|
|
257 (A1)--V 19.382344 45.088105
|
|
258 (E)--V 20.504028 51.040389
|
|
259 (E)--V 20.504028 51.040389
|
|
260 (A1)--V 61.097076 102.880144
|
|
Total kinetic energy from orbitals= 3.424444969858D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 14:33:54 2019, MaxMem= 13421772800 cpu: 22.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H3P1\LOOS\04-Apr-2019\0\\
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\P\X,1,1.\H,1,1.42205572
|
|
,2,122.9486097\H,1,1.42205572,2,122.9486097,3,120.,0\H,1,1.42205572,2,
|
|
122.9486097,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-342.493
|
|
9384\MP2=-342.6810273\MP3=-342.7025169\PUHF=-342.4939384\PMP2-0=-342.6
|
|
810273\MP4SDQ=-342.7049638\CCSD=-342.7052344\CCSD(T)=-342.713163\RMSD=
|
|
7.235e-09\PG=C03V [C3(P1),3SGV(H1)]\\@
|
|
|
|
|
|
LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES.
|
|
|
|
-- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL
|
|
Job cpu time: 0 days 16 hours 50 minutes 46.1 seconds.
|
|
File lengths (MBytes): RWF= 2295 Int= 0 D2E= 0 Chk= 6 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 14:33:54 2019.
|