17018 lines
1.1 MiB
17018 lines
1.1 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=CH4.inp
|
|
Output=CH4.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-44488.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44489.
|
|
|
|
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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Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
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,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
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,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
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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29-Mar-2019
|
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******************************************
|
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-------------------------------------
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
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|
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
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6/7=3/1;
|
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99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Mar 29 22:59:47 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
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--
|
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G2
|
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--
|
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Symbolic Z-matrix:
|
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Charge = 0 Multiplicity = 1
|
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C
|
|
H 1 RCH
|
|
H 1 RCH 2 109.47122
|
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H 1 RCH 2 109.47122 3 109.47122 1
|
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H 1 RCH 2 109.47122 3 109.47122 -1
|
|
Variables:
|
|
RCH 1.09185
|
|
|
|
5 tetrahedral angles replaced.
|
|
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
5 tetrahedral angles replaced.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4 5
|
|
IAtWgt= 12 1 1 1 1
|
|
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 1 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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|
Leave Link 101 at Fri Mar 29 22:59:47 2019, MaxMem= 33554432 cpu: 0.1
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
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---------------------------------------------------------------------
|
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1 6 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.091854
|
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3 1 0 1.029410 0.000000 -0.363951
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|
4 1 0 -0.514705 0.891495 -0.363951
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|
5 1 0 -0.514705 -0.891495 -0.363951
|
|
---------------------------------------------------------------------
|
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Distance matrix (angstroms):
|
|
1 2 3 4 5
|
|
1 C 0.000000
|
|
2 H 1.091854 0.000000
|
|
3 H 1.091854 1.782990 0.000000
|
|
4 H 1.091854 1.782990 1.782990 0.000000
|
|
5 H 1.091854 1.782990 1.782990 1.782990 0.000000
|
|
Stoichiometry CH4
|
|
Framework group TD[O(C),4C3(H)]
|
|
Deg. of freedom 1
|
|
Full point group TD NOp 24
|
|
Largest Abelian subgroup D2 NOp 4
|
|
Largest concise Abelian subgroup D2 NOp 4
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.000000
|
|
2 1 0 0.630382 0.630382 0.630382
|
|
3 1 0 -0.630382 -0.630382 0.630382
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|
4 1 0 0.630382 -0.630382 -0.630382
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|
5 1 0 -0.630382 0.630382 -0.630382
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
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|
Leave Link 202 at Fri Mar 29 22:59:47 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pVQZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 3 primitive shells out of 81 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
0.3398000000D+05 0.1468124114D-03
|
|
0.5089000000D+04 0.1116460016D-02
|
|
0.1157000000D+04 0.5890887108D-02
|
|
0.3266000000D+03 0.2421725547D-01
|
|
0.1061000000D+03 0.8317163879D-01
|
|
0.3811000000D+02 0.2205684777D+00
|
|
0.1475000000D+02 0.4287314969D+00
|
|
0.6035000000D+01 0.3643614225D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.5089000000D+04 -0.1002265364D-04
|
|
0.3266000000D+03 -0.4365894368D-03
|
|
0.1061000000D+03 -0.1932312730D-02
|
|
0.3811000000D+02 -0.2148394772D-01
|
|
0.1475000000D+02 -0.9030916566D-01
|
|
0.6035000000D+01 -0.4187915117D+00
|
|
0.2530000000D+01 -0.5318019058D+00
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.7355000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
|
0.1111000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
|
|
0.3451000000D+02 0.3168785521D-01
|
|
0.7915000000D+01 0.2128943073D+00
|
|
0.2368000000D+01 0.8395867520D+00
|
|
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 16 S 3 bf 56 - 56 1.191249925884 1.191249925884 1.191249925884
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H2 Shell 17 S 1 bf 57 - 57 1.191249925884 1.191249925884 1.191249925884
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 18 S 1 bf 58 - 58 1.191249925884 1.191249925884 1.191249925884
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 19 S 1 bf 59 - 59 1.191249925884 1.191249925884 1.191249925884
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 20 P 1 bf 60 - 62 1.191249925884 1.191249925884 1.191249925884
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 21 P 1 bf 63 - 65 1.191249925884 1.191249925884 1.191249925884
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 22 P 1 bf 66 - 68 1.191249925884 1.191249925884 1.191249925884
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 23 D 1 bf 69 - 73 1.191249925884 1.191249925884 1.191249925884
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 24 D 1 bf 74 - 78 1.191249925884 1.191249925884 1.191249925884
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 25 F 1 bf 79 - 85 1.191249925884 1.191249925884 1.191249925884
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 26 S 3 bf 86 - 86 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 27 S 1 bf 87 - 87 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 28 S 1 bf 88 - 88 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 29 S 1 bf 89 - 89 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 30 P 1 bf 90 - 92 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 31 P 1 bf 93 - 95 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 32 P 1 bf 96 - 98 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 D 1 bf 99 - 103 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 34 D 1 bf 104 - 108 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 35 F 1 bf 109 - 115 -1.191249925884 -1.191249925884 1.191249925884
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 36 S 3 bf 116 - 116 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 37 S 1 bf 117 - 117 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 38 S 1 bf 118 - 118 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 39 S 1 bf 119 - 119 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 40 P 1 bf 120 - 122 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 41 P 1 bf 123 - 125 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 42 P 1 bf 126 - 128 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 43 D 1 bf 129 - 133 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 44 D 1 bf 134 - 138 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 45 F 1 bf 139 - 145 1.191249925884 -1.191249925884 -1.191249925884
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 46 S 3 bf 146 - 146 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H5 Shell 47 S 1 bf 147 - 147 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 48 S 1 bf 148 - 148 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 49 S 1 bf 149 - 149 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 50 P 1 bf 150 - 152 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 51 P 1 bf 153 - 155 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 52 P 1 bf 156 - 158 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 53 D 1 bf 159 - 163 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 54 D 1 bf 164 - 168 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 55 F 1 bf 169 - 175 -1.191249925884 1.191249925884 -1.191249925884
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 57 symmetry adapted cartesian basis functions of A symmetry.
|
|
There are 51 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 51 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 51 symmetry adapted cartesian basis functions of B3 symmetry.
|
|
There are 46 symmetry adapted basis functions of A symmetry.
|
|
There are 43 symmetry adapted basis functions of B1 symmetry.
|
|
There are 43 symmetry adapted basis functions of B2 symmetry.
|
|
There are 43 symmetry adapted basis functions of B3 symmetry.
|
|
175 basis functions, 237 primitive gaussians, 210 cartesian basis functions
|
|
5 alpha electrons 5 beta electrons
|
|
nuclear repulsion energy 13.4125731779 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= 5 NActive= 5 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 Fri Mar 29 22:59:47 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 175 RedAO= T EigKep= 1.98D-04 NBF= 46 43 43 43
|
|
NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 46 43 43 43
|
|
Leave Link 302 at Fri Mar 29 22:59:47 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Mar 29 22:59:47 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -40.3994274249905
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1)
|
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2)
|
|
(T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E)
|
|
(E) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2)
|
|
(T2) (T2) (A2) (A1) (T1) (T1) (T1) (A1) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2)
|
|
(T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2)
|
|
(T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1)
|
|
(T2) (T2) (T2) (A1) (E) (E) (T1) (T1) (T1) (T2)
|
|
(T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (E) (E) (E) (E) (T2) (T2) (T2) (A1) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Fri Mar 29 22:59:48 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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.
|
|
IVT= 155412 IEndB= 155412 NGot= 33554432 MDV= 33459971
|
|
LenX= 33459971 LenY= 33415430
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
E= -40.0779516190103
|
|
DIIS: error= 8.80D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -40.0779516190103 IErMin= 1 ErrMin= 8.80D-02
|
|
ErrMax= 8.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-01 BMatP= 1.83D-01
|
|
IDIUse=3 WtCom= 1.20D-01 WtEn= 8.80D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.578 Goal= None Shift= 0.000
|
|
GapD= 0.578 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.29D-03 MaxDP=4.60D-02 OVMax= 1.50D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.22D-03 CP: 9.19D-01
|
|
E= -40.1934682470510 Delta-E= -0.115516628041 Rises=F Damp=F
|
|
DIIS: error= 3.37D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -40.1934682470510 IErMin= 2 ErrMin= 3.37D-02
|
|
ErrMax= 3.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-02 BMatP= 1.83D-01
|
|
IDIUse=3 WtCom= 6.63D-01 WtEn= 3.37D-01
|
|
Coeff-Com: 0.234D+00 0.766D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.155D+00 0.845D+00
|
|
Gap= 0.679 Goal= None Shift= 0.000
|
|
RMSDP=4.41D-04 MaxDP=2.09D-02 DE=-1.16D-01 OVMax= 5.07D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 2.28D-04 CP: 9.54D-01 7.24D-01
|
|
E= -40.2150583591653 Delta-E= -0.021590112114 Rises=F Damp=F
|
|
DIIS: error= 6.95D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -40.2150583591653 IErMin= 3 ErrMin= 6.95D-03
|
|
ErrMax= 6.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-04 BMatP= 2.52D-02
|
|
IDIUse=3 WtCom= 9.31D-01 WtEn= 6.95D-02
|
|
Coeff-Com: -0.289D-01 0.110D+00 0.919D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.269D-01 0.102D+00 0.925D+00
|
|
Gap= 0.659 Goal= None Shift= 0.000
|
|
RMSDP=9.81D-05 MaxDP=4.00D-03 DE=-2.16D-02 OVMax= 9.70D-03
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 4.21D-05 CP: 9.50D-01 7.94D-01 1.02D+00
|
|
E= -40.2160028338976 Delta-E= -0.000944474732 Rises=F Damp=F
|
|
DIIS: error= 5.94D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -40.2160028338976 IErMin= 4 ErrMin= 5.94D-04
|
|
ErrMax= 5.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-06 BMatP= 9.35D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.94D-03
|
|
Coeff-Com: 0.689D-02-0.466D-01-0.271D+00 0.131D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.685D-02-0.463D-01-0.270D+00 0.131D+01
|
|
Gap= 0.659 Goal= None Shift= 0.000
|
|
RMSDP=2.56D-05 MaxDP=1.00D-03 DE=-9.44D-04 OVMax= 1.65D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 4.76D-06 CP: 9.50D-01 8.02D-01 1.07D+00 1.46D+00
|
|
E= -40.2160188246745 Delta-E= -0.000015990777 Rises=F Damp=F
|
|
DIIS: error= 7.21D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -40.2160188246745 IErMin= 5 ErrMin= 7.21D-05
|
|
ErrMax= 7.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-07 BMatP= 7.23D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.411D-03 0.455D-02 0.260D-01-0.257D+00 0.123D+01
|
|
Coeff: -0.411D-03 0.455D-02 0.260D-01-0.257D+00 0.123D+01
|
|
Gap= 0.660 Goal= None Shift= 0.000
|
|
RMSDP=4.83D-06 MaxDP=1.44D-04 DE=-1.60D-05 OVMax= 2.81D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -40.2160189840722 Delta-E= -0.000000159398 Rises=F Damp=F
|
|
DIIS: error= 3.49D-06 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -40.2160189840722 IErMin= 1 ErrMin= 3.49D-06
|
|
ErrMax= 3.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-10 BMatP= 5.64D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.660 Goal= None Shift= 0.000
|
|
RMSDP=4.83D-06 MaxDP=1.44D-04 DE=-1.59D-07 OVMax= 1.28D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 4.10D-07 CP: 1.00D+00
|
|
E= -40.2160189853240 Delta-E= -0.000000001252 Rises=F Damp=F
|
|
DIIS: error= 9.23D-07 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -40.2160189853240 IErMin= 2 ErrMin= 9.23D-07
|
|
ErrMax= 9.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 5.64D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.333D+00 0.133D+01
|
|
Coeff: -0.333D+00 0.133D+01
|
|
Gap= 0.660 Goal= None Shift= 0.000
|
|
RMSDP=1.66D-07 MaxDP=4.51D-06 DE=-1.25D-09 OVMax= 5.19D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 4.28D-08 CP: 1.00D+00 1.38D+00
|
|
E= -40.2160189854507 Delta-E= -0.000000000127 Rises=F Damp=F
|
|
DIIS: error= 2.21D-07 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -40.2160189854507 IErMin= 3 ErrMin= 2.21D-07
|
|
ErrMax= 2.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 4.43D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.310D-01-0.163D+00 0.113D+01
|
|
Coeff: 0.310D-01-0.163D+00 0.113D+01
|
|
Gap= 0.660 Goal= None Shift= 0.000
|
|
RMSDP=1.55D-08 MaxDP=4.97D-07 DE=-1.27D-10 OVMax= 6.46D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 6.16D-09 CP: 1.00D+00 1.41D+00 1.19D+00
|
|
E= -40.2160189854524 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 5.77D-08 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -40.2160189854524 IErMin= 4 ErrMin= 5.77D-08
|
|
ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-13 BMatP= 8.59D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.350D-01-0.151D+00 0.198D+00 0.918D+00
|
|
Coeff: 0.350D-01-0.151D+00 0.198D+00 0.918D+00
|
|
Gap= 0.660 Goal= None Shift= 0.000
|
|
RMSDP=3.08D-09 MaxDP=9.48D-08 DE=-1.71D-12 OVMax= 1.61D-07
|
|
|
|
SCF Done: E(ROHF) = -40.2160189855 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.31D-08 -V/T= 2.0016
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.015348034718D+01 PE=-1.198476195036D+02 EE= 2.606554699302D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Mar 29 23:00:00 2019, MaxMem= 33554432 cpu: 12.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 8.99D-02 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.71D-04
|
|
Largest core mixing into a valence orbital is 2.70D-05
|
|
Largest valence mixing into a core orbital is 1.71D-04
|
|
Largest core mixing into a valence orbital is 2.70D-05
|
|
Range of M.O.s used for correlation: 2 175
|
|
NBasis= 175 NAE= 5 NBE= 5 NFC= 1 NFV= 0
|
|
NROrb= 174 NOA= 4 NOB= 4 NVA= 170 NVB= 170
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.29351422D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.29351422D+02
|
|
|
|
Singles contribution to E2= -0.1582631754D-14
|
|
Leave Link 801 at Fri Mar 29 23:00:02 2019, MaxMem= 33554432 cpu: 1.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 32492749
|
|
LASXX= 2580351 LTotXX= 2580351 LenRXX= 5206797
|
|
LTotAB= 2626446 MaxLAS= 5597928 LenRXY= 0
|
|
NonZer= 7787148 LenScr= 12255232 LnRSAI= 5597928
|
|
LnScr1= 8912896 LExtra= 0 Total= 31972853
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 32492749
|
|
LASXX= 2580351 LTotXX= 2580351 LenRXX= 5087769
|
|
LTotAB= 2507418 MaxLAS= 5597928 LenRXY= 0
|
|
NonZer= 7668120 LenScr= 11927552 LnRSAI= 5597928
|
|
LnScr1= 8912896 LExtra= 0 Total= 31526145
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.6219317246D-02 E2= -0.1871094589D-01
|
|
alpha-beta T2 = 0.5021267184D-01 E2= -0.1727137045D+00
|
|
beta-beta T2 = 0.6219317246D-02 E2= -0.1871094589D-01
|
|
ANorm= 0.1030849798D+01
|
|
E2 = -0.2101355963D+00 EUMP2 = -0.40426154581749D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.40216018985D+02 E(PMP2)= -0.40426154582D+02
|
|
Leave Link 804 at Fri Mar 29 23:00:15 2019, MaxMem= 33554432 cpu: 12.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Would need an additional 114726667 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 44 IRICut= 70 DoRegI=T DoRafI=T ISym2E=-1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 44 NMatS0= 0 NMatT0= 16 NMatD0= 44 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
MP4(R+Q)= 0.20377899D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.3974599D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2058783633
|
|
E3= -0.16032633D-01 EROMP3= -0.40442187215D+02
|
|
E4(SDQ)= -0.17198608D-02 ROMP4(SDQ)= -0.40443907076D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20579033 E(Corr)= -40.421809316
|
|
NORM(A)= 0.10293613D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 1.8383281D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2083577397
|
|
DE(Corr)= -0.22142294 E(CORR)= -40.437441930 Delta=-1.56D-02
|
|
NORM(A)= 0.10302770D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 1.6269671D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2211899597
|
|
DE(Corr)= -0.22220748 E(CORR)= -40.438226468 Delta=-7.85D-04
|
|
NORM(A)= 0.10356993D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 6.1312401D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2270953135
|
|
DE(Corr)= -0.22575365 E(CORR)= -40.441772631 Delta=-3.55D-03
|
|
NORM(A)= 0.10388893D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 7.8253978D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2282523653
|
|
DE(Corr)= -0.22764698 E(CORR)= -40.443665965 Delta=-1.89D-03
|
|
NORM(A)= 0.10395474D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 3.1115638D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2278831394
|
|
DE(Corr)= -0.22799026 E(CORR)= -40.444009246 Delta=-3.43D-04
|
|
NORM(A)= 0.10393502D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 1.8183325D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2278844380
|
|
DE(Corr)= -0.22788363 E(CORR)= -40.443902617 Delta= 1.07D-04
|
|
NORM(A)= 0.10393508D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 3.2253922D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2278842384
|
|
DE(Corr)= -0.22788439 E(CORR)= -40.443903375 Delta=-7.59D-07
|
|
NORM(A)= 0.10393505D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 7.7224562D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2278842067
|
|
DE(Corr)= -0.22788417 E(CORR)= -40.443903158 Delta= 2.18D-07
|
|
NORM(A)= 0.10393505D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6 NumPrc= 1.
|
|
Norm of the A-vectors is 1.8300043D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2278842077
|
|
DE(Corr)= -0.22788421 E(CORR)= -40.443903193 Delta=-3.54D-08
|
|
NORM(A)= 0.10393505D+01
|
|
CI/CC converged in 10 iterations to DelEn=-3.54D-08 Conv= 1.00D-07 ErrA1= 1.83D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.15D-02
|
|
Time for triples= 772.53 seconds.
|
|
T4(CCSD)= -0.71767088D-02
|
|
T5(CCSD)= 0.23102593D-03
|
|
CCSD(T)= -0.40450848876D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 00:02:32 2019, MaxMem= 33554432 cpu: 847.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
|
|
(T2) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2)
|
|
(T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E)
|
|
(T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E)
|
|
(E) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A2)
|
|
(T2) (T2) (T2) (T1) (T1) (T1) (A1) (A1) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1)
|
|
(T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2)
|
|
(T2) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (A1)
|
|
(T2) (T2) (T2) (E) (E) (A1) (T1) (T1) (T1) (T2)
|
|
(T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (E) (E) (E) (E) (T2) (T2) (T2) (T2) (T2)
|
|
(T2) (A1) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -11.20729 -0.94154 -0.54423 -0.54423 -0.54423
|
|
Alpha virt. eigenvalues -- 0.11531 0.19935 0.19935 0.19935 0.27726
|
|
Alpha virt. eigenvalues -- 0.27726 0.27726 0.48491 0.53200 0.53200
|
|
Alpha virt. eigenvalues -- 0.53200 0.53962 0.53962 0.62740 0.82719
|
|
Alpha virt. eigenvalues -- 0.82719 0.82719 0.83262 0.83262 0.83262
|
|
Alpha virt. eigenvalues -- 0.95257 0.95257 0.95257 1.14792 1.14792
|
|
Alpha virt. eigenvalues -- 1.14792 1.18183 1.20750 1.20750 1.49191
|
|
Alpha virt. eigenvalues -- 1.49191 1.49191 1.52908 1.92308 1.92308
|
|
Alpha virt. eigenvalues -- 1.95286 1.95286 1.95286 2.04439 2.04439
|
|
Alpha virt. eigenvalues -- 2.04439 2.15892 2.15892 2.15892 2.33686
|
|
Alpha virt. eigenvalues -- 2.35421 2.35421 2.35421 2.48207 2.48207
|
|
Alpha virt. eigenvalues -- 2.58813 2.58813 2.58813 2.64296 2.64296
|
|
Alpha virt. eigenvalues -- 2.64296 2.75067 2.75067 2.79452 3.10573
|
|
Alpha virt. eigenvalues -- 3.10573 3.10573 3.18320 3.18320 3.18320
|
|
Alpha virt. eigenvalues -- 3.37634 3.42993 3.42993 3.42993 3.45618
|
|
Alpha virt. eigenvalues -- 3.45618 3.45618 3.66678 3.66678 3.66678
|
|
Alpha virt. eigenvalues -- 3.99639 4.11747 4.11747 4.11747 4.12416
|
|
Alpha virt. eigenvalues -- 4.12416 5.59012 5.59012 5.66801 5.66801
|
|
Alpha virt. eigenvalues -- 5.66801 5.72241 5.72241 5.72241 6.20574
|
|
Alpha virt. eigenvalues -- 6.24555 6.24555 6.24555 6.32175 6.32175
|
|
Alpha virt. eigenvalues -- 6.32175 6.35992 6.37852 6.41898 6.41898
|
|
Alpha virt. eigenvalues -- 6.41898 6.45521 6.45521 6.45521 6.53126
|
|
Alpha virt. eigenvalues -- 6.53126 6.53126 7.01212 7.01212 7.02534
|
|
Alpha virt. eigenvalues -- 7.09980 7.09980 7.09980 7.55374 7.55374
|
|
Alpha virt. eigenvalues -- 7.55374 7.62601 7.62601 7.64263 7.64263
|
|
Alpha virt. eigenvalues -- 7.64263 7.98180 7.98180 7.98180 7.98468
|
|
Alpha virt. eigenvalues -- 7.98468 8.03451 8.03451 8.03451 8.25171
|
|
Alpha virt. eigenvalues -- 8.28215 8.28215 8.28215 8.66113 8.66113
|
|
Alpha virt. eigenvalues -- 8.67272 8.72908 8.72908 8.72908 8.75159
|
|
Alpha virt. eigenvalues -- 8.75159 8.75159 8.90257 8.90257 8.90257
|
|
Alpha virt. eigenvalues -- 9.30647 9.30647 9.30647 9.39015 9.39015
|
|
Alpha virt. eigenvalues -- 9.39015 9.76309 9.76309 10.15200 10.15200
|
|
Alpha virt. eigenvalues -- 10.28204 10.28204 10.28204 10.45566 10.45566
|
|
Alpha virt. eigenvalues -- 10.45566 10.49962 10.88621 10.88621 10.88621
|
|
Alpha virt. eigenvalues -- 11.13067 12.80217 12.80217 12.80217 27.45536
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
|
Eigenvalues -- -11.20729 -0.94154 -0.54423 -0.54423 -0.54423
|
|
1 1 C 1S 0.62644 -0.11237 0.00000 0.00000 0.00000
|
|
2 2S -0.40703 0.18065 0.00000 0.00000 0.00000
|
|
3 3S 0.02059 0.19443 0.00000 0.00000 0.00000
|
|
4 4S -0.00985 0.41701 0.00000 0.00000 0.00000
|
|
5 5S -0.00112 0.11299 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.11238 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.11238
|
|
8 6PZ 0.00000 0.00000 0.00000 0.11238 0.00000
|
|
9 7PX 0.00000 0.00000 0.21701 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.21701
|
|
11 7PZ 0.00000 0.00000 0.00000 0.21701 0.00000
|
|
12 8PX 0.00000 0.00000 0.24499 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.24499
|
|
14 8PZ 0.00000 0.00000 0.00000 0.24499 0.00000
|
|
15 9PX 0.00000 0.00000 0.09097 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.09097
|
|
17 9PZ 0.00000 0.00000 0.00000 0.09097 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00745
|
|
20 10D-1 0.00000 0.00000 0.00745 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00745 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01801
|
|
25 11D-1 0.00000 0.00000 0.01801 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.01801 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.01686
|
|
30 12D-1 0.00000 0.00000 0.01686 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.01686 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00116 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00071
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00034 0.00322 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00092 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00092
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.00032 0.01054 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
47 15G 0 -0.00004 -0.00102 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
49 15G-1 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00088 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.00082
|
|
53 15G-3 0.00000 0.00000 0.00082 0.00000 0.00000
|
|
54 15G+4 -0.00003 -0.00086 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00010 0.03160 0.03792 0.03792 0.03792
|
|
57 2S 0.00037 0.07553 0.10155 0.10155 0.10155
|
|
58 3S 0.00204 0.07983 0.14907 0.14907 0.14907
|
|
59 4S 0.00008 0.00893 0.05219 0.05219 0.05219
|
|
60 5PX -0.00003 -0.00196 -0.00003 -0.00187 -0.00187
|
|
61 5PY -0.00003 -0.00196 -0.00187 -0.00187 -0.00003
|
|
62 5PZ -0.00003 -0.00196 -0.00187 -0.00003 -0.00187
|
|
63 6PX -0.00002 -0.00460 -0.00227 -0.00794 -0.00794
|
|
64 6PY -0.00002 -0.00460 -0.00794 -0.00794 -0.00227
|
|
65 6PZ -0.00002 -0.00460 -0.00794 -0.00227 -0.00794
|
|
66 7PX -0.00047 -0.00272 0.00071 -0.00869 -0.00869
|
|
67 7PY -0.00047 -0.00272 -0.00869 -0.00869 0.00071
|
|
68 7PZ -0.00047 -0.00272 -0.00869 0.00071 -0.00869
|
|
69 8D 0 0.00000 0.00000 0.00021 -0.00043 0.00021
|
|
70 8D+1 0.00002 0.00047 0.00038 0.00038 0.00085
|
|
71 8D-1 0.00002 0.00047 0.00085 0.00038 0.00038
|
|
72 8D+2 0.00000 0.00000 -0.00037 0.00000 0.00037
|
|
73 8D-2 0.00002 0.00047 0.00038 0.00085 0.00038
|
|
74 9D 0 0.00000 0.00000 0.00062 -0.00125 0.00062
|
|
75 9D+1 -0.00003 0.00097 0.00115 0.00115 0.00223
|
|
76 9D-1 -0.00003 0.00097 0.00223 0.00115 0.00115
|
|
77 9D+2 0.00000 0.00000 -0.00108 0.00000 0.00108
|
|
78 9D-2 -0.00003 0.00097 0.00115 0.00223 0.00115
|
|
79 10F 0 0.00001 0.00007 0.00014 0.00023 0.00014
|
|
80 10F+1 -0.00001 -0.00004 -0.00014 0.00008 -0.00025
|
|
81 10F-1 -0.00001 -0.00004 -0.00025 0.00008 -0.00014
|
|
82 10F+2 0.00000 0.00000 0.00021 0.00000 -0.00021
|
|
83 10F-2 -0.00002 -0.00018 -0.00040 -0.00040 -0.00040
|
|
84 10F+3 0.00001 0.00006 0.00018 0.00024 -0.00002
|
|
85 10F-3 -0.00001 -0.00006 0.00002 -0.00024 -0.00018
|
|
86 3 H 1S 0.00010 0.03160 -0.03792 0.03792 -0.03792
|
|
87 2S 0.00037 0.07553 -0.10155 0.10155 -0.10155
|
|
88 3S 0.00204 0.07983 -0.14907 0.14907 -0.14907
|
|
89 4S 0.00008 0.00893 -0.05219 0.05219 -0.05219
|
|
90 5PX 0.00003 0.00196 -0.00003 0.00187 -0.00187
|
|
91 5PY 0.00003 0.00196 -0.00187 0.00187 -0.00003
|
|
92 5PZ -0.00003 -0.00196 0.00187 -0.00003 0.00187
|
|
93 6PX 0.00002 0.00460 -0.00227 0.00794 -0.00794
|
|
94 6PY 0.00002 0.00460 -0.00794 0.00794 -0.00227
|
|
95 6PZ -0.00002 -0.00460 0.00794 -0.00227 0.00794
|
|
96 7PX 0.00047 0.00272 0.00071 0.00869 -0.00869
|
|
97 7PY 0.00047 0.00272 -0.00869 0.00869 0.00071
|
|
98 7PZ -0.00047 -0.00272 0.00869 0.00071 0.00869
|
|
99 8D 0 0.00000 0.00000 -0.00021 -0.00043 -0.00021
|
|
100 8D+1 -0.00002 -0.00047 0.00038 -0.00038 0.00085
|
|
101 8D-1 -0.00002 -0.00047 0.00085 -0.00038 0.00038
|
|
102 8D+2 0.00000 0.00000 0.00037 0.00000 -0.00037
|
|
103 8D-2 0.00002 0.00047 -0.00038 0.00085 -0.00038
|
|
104 9D 0 0.00000 0.00000 -0.00062 -0.00125 -0.00062
|
|
105 9D+1 0.00003 -0.00097 0.00115 -0.00115 0.00223
|
|
106 9D-1 0.00003 -0.00097 0.00223 -0.00115 0.00115
|
|
107 9D+2 0.00000 0.00000 0.00108 0.00000 -0.00108
|
|
108 9D-2 -0.00003 0.00097 -0.00115 0.00223 -0.00115
|
|
109 10F 0 0.00001 0.00007 -0.00014 0.00023 -0.00014
|
|
110 10F+1 0.00001 0.00004 -0.00014 -0.00008 -0.00025
|
|
111 10F-1 0.00001 0.00004 -0.00025 -0.00008 -0.00014
|
|
112 10F+2 0.00000 0.00000 -0.00021 0.00000 0.00021
|
|
113 10F-2 -0.00002 -0.00018 0.00040 -0.00040 0.00040
|
|
114 10F+3 -0.00001 -0.00006 0.00018 -0.00024 -0.00002
|
|
115 10F-3 0.00001 0.00006 0.00002 0.00024 -0.00018
|
|
116 4 H 1S 0.00010 0.03160 0.03792 -0.03792 -0.03792
|
|
117 2S 0.00037 0.07553 0.10155 -0.10155 -0.10155
|
|
118 3S 0.00204 0.07983 0.14907 -0.14907 -0.14907
|
|
119 4S 0.00008 0.00893 0.05219 -0.05219 -0.05219
|
|
120 5PX -0.00003 -0.00196 -0.00003 0.00187 0.00187
|
|
121 5PY 0.00003 0.00196 0.00187 -0.00187 -0.00003
|
|
122 5PZ 0.00003 0.00196 0.00187 -0.00003 -0.00187
|
|
123 6PX -0.00002 -0.00460 -0.00227 0.00794 0.00794
|
|
124 6PY 0.00002 0.00460 0.00794 -0.00794 -0.00227
|
|
125 6PZ 0.00002 0.00460 0.00794 -0.00227 -0.00794
|
|
126 7PX -0.00047 -0.00272 0.00071 0.00869 0.00869
|
|
127 7PY 0.00047 0.00272 0.00869 -0.00869 0.00071
|
|
128 7PZ 0.00047 0.00272 0.00869 0.00071 -0.00869
|
|
129 8D 0 0.00000 0.00000 0.00021 0.00043 -0.00021
|
|
130 8D+1 -0.00002 -0.00047 -0.00038 0.00038 0.00085
|
|
131 8D-1 0.00002 0.00047 0.00085 -0.00038 -0.00038
|
|
132 8D+2 0.00000 0.00000 -0.00037 0.00000 -0.00037
|
|
133 8D-2 -0.00002 -0.00047 -0.00038 0.00085 0.00038
|
|
134 9D 0 0.00000 0.00000 0.00062 0.00125 -0.00062
|
|
135 9D+1 0.00003 -0.00097 -0.00115 0.00115 0.00223
|
|
136 9D-1 -0.00003 0.00097 0.00223 -0.00115 -0.00115
|
|
137 9D+2 0.00000 0.00000 -0.00108 0.00000 -0.00108
|
|
138 9D-2 0.00003 -0.00097 -0.00115 0.00223 0.00115
|
|
139 10F 0 -0.00001 -0.00007 -0.00014 0.00023 0.00014
|
|
140 10F+1 -0.00001 -0.00004 -0.00014 -0.00008 0.00025
|
|
141 10F-1 0.00001 0.00004 0.00025 0.00008 -0.00014
|
|
142 10F+2 0.00000 0.00000 -0.00021 0.00000 -0.00021
|
|
143 10F-2 -0.00002 -0.00018 -0.00040 0.00040 0.00040
|
|
144 10F+3 0.00001 0.00006 0.00018 -0.00024 0.00002
|
|
145 10F-3 0.00001 0.00006 -0.00002 -0.00024 -0.00018
|
|
146 5 H 1S 0.00010 0.03160 -0.03792 -0.03792 0.03792
|
|
147 2S 0.00037 0.07553 -0.10155 -0.10155 0.10155
|
|
148 3S 0.00204 0.07983 -0.14907 -0.14907 0.14907
|
|
149 4S 0.00008 0.00893 -0.05219 -0.05219 0.05219
|
|
150 5PX 0.00003 0.00196 -0.00003 -0.00187 0.00187
|
|
151 5PY -0.00003 -0.00196 0.00187 0.00187 -0.00003
|
|
152 5PZ 0.00003 0.00196 -0.00187 -0.00003 0.00187
|
|
153 6PX 0.00002 0.00460 -0.00227 -0.00794 0.00794
|
|
154 6PY -0.00002 -0.00460 0.00794 0.00794 -0.00227
|
|
155 6PZ 0.00002 0.00460 -0.00794 -0.00227 0.00794
|
|
156 7PX 0.00047 0.00272 0.00071 -0.00869 0.00869
|
|
157 7PY -0.00047 -0.00272 0.00869 0.00869 0.00071
|
|
158 7PZ 0.00047 0.00272 -0.00869 0.00071 0.00869
|
|
159 8D 0 0.00000 0.00000 -0.00021 0.00043 0.00021
|
|
160 8D+1 0.00002 0.00047 -0.00038 -0.00038 0.00085
|
|
161 8D-1 -0.00002 -0.00047 0.00085 0.00038 -0.00038
|
|
162 8D+2 0.00000 0.00000 0.00037 0.00000 0.00037
|
|
163 8D-2 -0.00002 -0.00047 0.00038 0.00085 -0.00038
|
|
164 9D 0 0.00000 0.00000 -0.00062 0.00125 0.00062
|
|
165 9D+1 -0.00003 0.00097 -0.00115 -0.00115 0.00223
|
|
166 9D-1 0.00003 -0.00097 0.00223 0.00115 -0.00115
|
|
167 9D+2 0.00000 0.00000 0.00108 0.00000 0.00108
|
|
168 9D-2 0.00003 -0.00097 0.00115 0.00223 -0.00115
|
|
169 10F 0 -0.00001 -0.00007 0.00014 0.00023 -0.00014
|
|
170 10F+1 0.00001 0.00004 -0.00014 0.00008 0.00025
|
|
171 10F-1 -0.00001 -0.00004 0.00025 -0.00008 -0.00014
|
|
172 10F+2 0.00000 0.00000 0.00021 0.00000 0.00021
|
|
173 10F-2 -0.00002 -0.00018 0.00040 0.00040 -0.00040
|
|
174 10F+3 -0.00001 -0.00006 0.00018 0.00024 0.00002
|
|
175 10F-3 -0.00001 -0.00006 -0.00002 0.00024 -0.00018
|
|
6 7 8 9 10
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.11531 0.19935 0.19935 0.19935 0.27726
|
|
1 1 C 1S -0.04205 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06959 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.15880 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.10342 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 5.88596 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.05895 0.00000 0.00000 -0.03828
|
|
7 6PY 0.00000 0.00000 0.00000 -0.05895 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.05895 0.00000 0.00000
|
|
9 7PX 0.00000 -0.08821 0.00000 0.00000 0.01323
|
|
10 7PY 0.00000 0.00000 0.00000 -0.08821 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.08821 0.00000 0.00000
|
|
12 8PX 0.00000 -0.70661 0.00000 0.00000 2.62207
|
|
13 8PY 0.00000 0.00000 0.00000 -0.70661 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.70661 0.00000 0.00000
|
|
15 9PX 0.00000 -2.12023 0.00000 0.00000 3.56195
|
|
16 9PY 0.00000 0.00000 0.00000 -2.12023 0.00000
|
|
17 9PZ 0.00000 0.00000 -2.12023 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00164 0.00000
|
|
20 10D-1 0.00000 -0.00164 0.00000 0.00000 -0.01546
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00164 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.02406 0.00000
|
|
25 11D-1 0.00000 0.02406 0.00000 0.00000 0.22103
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.02406 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.28452 0.00000
|
|
30 12D-1 0.00000 -0.28452 0.00000 0.00000 1.15346
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.28452 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00249 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00152 0.00000 0.00000 0.00664
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00152 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00476 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00197 0.00000 0.00000 -0.00858
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00197 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00945 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00579 0.00000 0.00000 0.03812
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00579 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.11989 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.00747 0.00000 0.00000 -0.04921
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00747 0.00000
|
|
47 15G 0 -0.00755 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00086 0.00000
|
|
49 15G-1 0.00000 0.00086 0.00000 0.00000 -0.00755
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.00245 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00229 0.00000
|
|
53 15G-3 0.00000 -0.00229 0.00000 0.00000 0.01998
|
|
54 15G+4 -0.00638 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00420 -0.00298 -0.00298 -0.00298 -0.01570
|
|
57 2S -0.03091 0.01286 0.01286 0.01286 -0.00840
|
|
58 3S -0.98938 0.32283 0.32283 0.32283 -2.71678
|
|
59 4S -1.42258 2.17607 2.17607 2.17607 -1.07676
|
|
60 5PX -0.00160 -0.00242 -0.00232 -0.00232 -0.01059
|
|
61 5PY -0.00160 -0.00232 -0.00232 -0.00242 -0.00948
|
|
62 5PZ -0.00160 -0.00232 -0.00242 -0.00232 -0.00948
|
|
63 6PX 0.01722 0.01646 0.02498 0.02498 0.09308
|
|
64 6PY 0.01722 0.02498 0.02498 0.01646 0.07256
|
|
65 6PZ 0.01722 0.02498 0.01646 0.02498 0.07256
|
|
66 7PX 0.27776 -0.12614 -0.18147 -0.18147 0.32693
|
|
67 7PY 0.27776 -0.18147 -0.18147 -0.12614 0.53738
|
|
68 7PZ 0.27776 -0.18147 -0.12614 -0.18147 0.53738
|
|
69 8D 0 0.00000 -0.00004 0.00008 -0.00004 0.00021
|
|
70 8D+1 0.00146 -0.00177 -0.00177 -0.00219 -0.00220
|
|
71 8D-1 0.00146 -0.00219 -0.00177 -0.00177 0.00437
|
|
72 8D+2 0.00000 0.00007 0.00000 -0.00007 -0.00036
|
|
73 8D-2 0.00146 -0.00177 -0.00219 -0.00177 -0.00220
|
|
74 9D 0 0.00000 0.00202 -0.00403 0.00202 -0.00719
|
|
75 9D+1 -0.02857 0.00607 0.00607 0.01483 -0.04273
|
|
76 9D-1 -0.02857 0.01483 0.00607 0.00607 -0.09169
|
|
77 9D+2 0.00000 -0.00349 0.00000 0.00349 0.01245
|
|
78 9D-2 -0.02857 0.00607 0.01483 0.00607 -0.04273
|
|
79 10F 0 -0.00097 -0.00046 0.00036 -0.00046 -0.00351
|
|
80 10F+1 0.00059 -0.00022 0.00117 -0.00060 0.00229
|
|
81 10F-1 0.00059 -0.00060 0.00117 -0.00022 0.00348
|
|
82 10F+2 0.00000 0.00112 0.00000 -0.00112 -0.00168
|
|
83 10F-2 0.00258 0.00089 0.00089 0.00089 0.00643
|
|
84 10F+3 -0.00077 0.00029 0.00032 -0.00105 -0.00296
|
|
85 10F-3 0.00077 0.00105 -0.00032 -0.00029 0.00175
|
|
86 3 H 1S 0.00420 0.00298 -0.00298 0.00298 0.01570
|
|
87 2S -0.03091 -0.01286 0.01286 -0.01286 0.00840
|
|
88 3S -0.98938 -0.32283 0.32283 -0.32283 2.71678
|
|
89 4S -1.42258 -2.17607 2.17607 -2.17607 1.07676
|
|
90 5PX 0.00160 -0.00242 0.00232 -0.00232 -0.01059
|
|
91 5PY 0.00160 -0.00232 0.00232 -0.00242 -0.00948
|
|
92 5PZ -0.00160 0.00232 -0.00242 0.00232 0.00948
|
|
93 6PX -0.01722 0.01646 -0.02498 0.02498 0.09308
|
|
94 6PY -0.01722 0.02498 -0.02498 0.01646 0.07256
|
|
95 6PZ 0.01722 -0.02498 0.01646 -0.02498 -0.07256
|
|
96 7PX -0.27776 -0.12614 0.18147 -0.18147 0.32693
|
|
97 7PY -0.27776 -0.18147 0.18147 -0.12614 0.53738
|
|
98 7PZ 0.27776 0.18147 -0.12614 0.18147 -0.53738
|
|
99 8D 0 0.00000 0.00004 0.00008 0.00004 -0.00021
|
|
100 8D+1 -0.00146 -0.00177 0.00177 -0.00219 -0.00220
|
|
101 8D-1 -0.00146 -0.00219 0.00177 -0.00177 0.00437
|
|
102 8D+2 0.00000 -0.00007 0.00000 0.00007 0.00036
|
|
103 8D-2 0.00146 0.00177 -0.00219 0.00177 0.00220
|
|
104 9D 0 0.00000 -0.00202 -0.00403 -0.00202 0.00719
|
|
105 9D+1 0.02857 0.00607 -0.00607 0.01483 -0.04273
|
|
106 9D-1 0.02857 0.01483 -0.00607 0.00607 -0.09169
|
|
107 9D+2 0.00000 0.00349 0.00000 -0.00349 -0.01245
|
|
108 9D-2 -0.02857 -0.00607 0.01483 -0.00607 0.04273
|
|
109 10F 0 -0.00097 0.00046 0.00036 0.00046 0.00351
|
|
110 10F+1 -0.00059 -0.00022 -0.00117 -0.00060 0.00229
|
|
111 10F-1 -0.00059 -0.00060 -0.00117 -0.00022 0.00348
|
|
112 10F+2 0.00000 -0.00112 0.00000 0.00112 0.00168
|
|
113 10F-2 0.00258 -0.00089 0.00089 -0.00089 -0.00643
|
|
114 10F+3 0.00077 0.00029 -0.00032 -0.00105 -0.00296
|
|
115 10F-3 -0.00077 0.00105 0.00032 -0.00029 0.00175
|
|
116 4 H 1S 0.00420 -0.00298 0.00298 0.00298 -0.01570
|
|
117 2S -0.03091 0.01286 -0.01286 -0.01286 -0.00840
|
|
118 3S -0.98938 0.32283 -0.32283 -0.32283 -2.71678
|
|
119 4S -1.42258 2.17607 -2.17607 -2.17607 -1.07676
|
|
120 5PX -0.00160 -0.00242 0.00232 0.00232 -0.01059
|
|
121 5PY 0.00160 0.00232 -0.00232 -0.00242 0.00948
|
|
122 5PZ 0.00160 0.00232 -0.00242 -0.00232 0.00948
|
|
123 6PX 0.01722 0.01646 -0.02498 -0.02498 0.09308
|
|
124 6PY -0.01722 -0.02498 0.02498 0.01646 -0.07256
|
|
125 6PZ -0.01722 -0.02498 0.01646 0.02498 -0.07256
|
|
126 7PX 0.27776 -0.12614 0.18147 0.18147 0.32693
|
|
127 7PY -0.27776 0.18147 -0.18147 -0.12614 -0.53738
|
|
128 7PZ -0.27776 0.18147 -0.12614 -0.18147 -0.53738
|
|
129 8D 0 0.00000 -0.00004 -0.00008 0.00004 0.00021
|
|
130 8D+1 -0.00146 0.00177 -0.00177 -0.00219 0.00220
|
|
131 8D-1 0.00146 -0.00219 0.00177 0.00177 0.00437
|
|
132 8D+2 0.00000 0.00007 0.00000 0.00007 -0.00036
|
|
133 8D-2 -0.00146 0.00177 -0.00219 -0.00177 0.00220
|
|
134 9D 0 0.00000 0.00202 0.00403 -0.00202 -0.00719
|
|
135 9D+1 0.02857 -0.00607 0.00607 0.01483 0.04273
|
|
136 9D-1 -0.02857 0.01483 -0.00607 -0.00607 -0.09169
|
|
137 9D+2 0.00000 -0.00349 0.00000 -0.00349 0.01245
|
|
138 9D-2 0.02857 -0.00607 0.01483 0.00607 0.04273
|
|
139 10F 0 0.00097 0.00046 0.00036 -0.00046 0.00351
|
|
140 10F+1 0.00059 -0.00022 -0.00117 0.00060 0.00229
|
|
141 10F-1 -0.00059 0.00060 0.00117 -0.00022 -0.00348
|
|
142 10F+2 0.00000 -0.00112 0.00000 -0.00112 0.00168
|
|
143 10F-2 0.00258 0.00089 -0.00089 -0.00089 0.00643
|
|
144 10F+3 -0.00077 0.00029 -0.00032 0.00105 -0.00296
|
|
145 10F-3 -0.00077 -0.00105 -0.00032 -0.00029 -0.00175
|
|
146 5 H 1S 0.00420 0.00298 0.00298 -0.00298 0.01570
|
|
147 2S -0.03091 -0.01286 -0.01286 0.01286 0.00840
|
|
148 3S -0.98938 -0.32283 -0.32283 0.32283 2.71678
|
|
149 4S -1.42258 -2.17607 -2.17607 2.17607 1.07676
|
|
150 5PX 0.00160 -0.00242 -0.00232 0.00232 -0.01059
|
|
151 5PY -0.00160 0.00232 0.00232 -0.00242 0.00948
|
|
152 5PZ 0.00160 -0.00232 -0.00242 0.00232 -0.00948
|
|
153 6PX -0.01722 0.01646 0.02498 -0.02498 0.09308
|
|
154 6PY 0.01722 -0.02498 -0.02498 0.01646 -0.07256
|
|
155 6PZ -0.01722 0.02498 0.01646 -0.02498 0.07256
|
|
156 7PX -0.27776 -0.12614 -0.18147 0.18147 0.32693
|
|
157 7PY 0.27776 0.18147 0.18147 -0.12614 -0.53738
|
|
158 7PZ -0.27776 -0.18147 -0.12614 0.18147 0.53738
|
|
159 8D 0 0.00000 0.00004 -0.00008 -0.00004 -0.00021
|
|
160 8D+1 0.00146 0.00177 0.00177 -0.00219 0.00220
|
|
161 8D-1 -0.00146 -0.00219 -0.00177 0.00177 0.00437
|
|
162 8D+2 0.00000 -0.00007 0.00000 -0.00007 0.00036
|
|
163 8D-2 -0.00146 -0.00177 -0.00219 0.00177 -0.00220
|
|
164 9D 0 0.00000 -0.00202 0.00403 0.00202 0.00719
|
|
165 9D+1 -0.02857 -0.00607 -0.00607 0.01483 0.04273
|
|
166 9D-1 0.02857 0.01483 0.00607 -0.00607 -0.09169
|
|
167 9D+2 0.00000 0.00349 0.00000 0.00349 -0.01245
|
|
168 9D-2 0.02857 0.00607 0.01483 -0.00607 -0.04273
|
|
169 10F 0 0.00097 -0.00046 0.00036 0.00046 -0.00351
|
|
170 10F+1 -0.00059 -0.00022 0.00117 0.00060 0.00229
|
|
171 10F-1 0.00059 0.00060 -0.00117 -0.00022 -0.00348
|
|
172 10F+2 0.00000 0.00112 0.00000 0.00112 -0.00168
|
|
173 10F-2 0.00258 -0.00089 -0.00089 0.00089 -0.00643
|
|
174 10F+3 0.00077 0.00029 0.00032 0.00105 -0.00296
|
|
175 10F-3 0.00077 -0.00105 0.00032 -0.00029 -0.00175
|
|
11 12 13 14 15
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.27726 0.27726 0.48491 0.53200 0.53200
|
|
1 1 C 1S 0.00000 0.00000 0.07393 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.14073 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.17159 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 6.69826 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 14.37304 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.10369 0.00000
|
|
7 6PY 0.00000 -0.03828 0.00000 0.00000 0.00000
|
|
8 6PZ -0.03828 0.00000 0.00000 0.00000 -0.10369
|
|
9 7PX 0.00000 0.00000 0.00000 -0.22809 0.00000
|
|
10 7PY 0.00000 0.01323 0.00000 0.00000 0.00000
|
|
11 7PZ 0.01323 0.00000 0.00000 0.00000 -0.22809
|
|
12 8PX 0.00000 0.00000 0.00000 2.63033 0.00000
|
|
13 8PY 0.00000 2.62207 0.00000 0.00000 0.00000
|
|
14 8PZ 2.62207 0.00000 0.00000 0.00000 2.63033
|
|
15 9PX 0.00000 0.00000 0.00000 3.56142 0.00000
|
|
16 9PY 0.00000 3.56195 0.00000 0.00000 0.00000
|
|
17 9PZ 3.56195 0.00000 0.00000 0.00000 3.56142
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.01546 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.01090 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.01546 0.00000 0.00000 0.00000 0.01090
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.22103 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.15335 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.22103 0.00000 0.00000 0.00000 0.15335
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 1.15346 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.56112 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 1.15346 0.00000 0.00000 0.00000 1.56112
|
|
33 13F 0 -0.01085 0.00000 0.00000 0.00000 -0.00346
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00212 0.00000
|
|
35 13F-1 0.00000 0.00664 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.02327 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.00274 0.00000
|
|
39 13F-3 0.00000 0.00858 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.06225 0.00000 0.00000 0.00000 -0.02912
|
|
41 14F+1 0.00000 0.00000 0.00000 0.01783 0.00000
|
|
42 14F-1 0.00000 0.03812 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.50072 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.02302 0.00000
|
|
46 14F-3 0.00000 0.04921 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.03447 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00755 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.00713 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.02135 0.00000 0.00000 0.00000 0.02016
|
|
52 15G+3 0.00000 -0.01998 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.01885 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.02913 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.01570 -0.01570 0.01658 0.03011 0.03011
|
|
57 2S -0.00840 -0.00840 -0.10209 0.04611 0.04611
|
|
58 3S -2.71678 -2.71678 -3.79258 -2.06738 -2.06738
|
|
59 4S -1.07676 -1.07676 -2.11883 -2.23682 -2.23682
|
|
60 5PX -0.00948 -0.00948 -0.00551 -0.00248 0.00591
|
|
61 5PY -0.00948 -0.01059 -0.00551 0.00591 0.00591
|
|
62 5PZ -0.01059 -0.00948 -0.00551 0.00591 -0.00248
|
|
63 6PX 0.07256 0.07256 0.12398 0.01768 0.01094
|
|
64 6PY 0.07256 0.09308 0.12398 0.01094 0.01094
|
|
65 6PZ 0.09308 0.07256 0.12398 0.01094 0.01768
|
|
66 7PX 0.53738 0.53738 0.97962 0.47360 0.80894
|
|
67 7PY 0.53738 0.32693 0.97962 0.80894 0.80894
|
|
68 7PZ 0.32693 0.53738 0.97962 0.80894 0.47360
|
|
69 8D 0 -0.00041 0.00021 0.00000 -0.00048 0.00096
|
|
70 8D+1 -0.00220 0.00437 0.00125 0.00228 0.00228
|
|
71 8D-1 -0.00220 -0.00220 0.00125 0.00590 0.00228
|
|
72 8D+2 0.00000 0.00036 0.00000 0.00083 0.00000
|
|
73 8D-2 0.00437 -0.00220 0.00125 0.00228 0.00590
|
|
74 9D 0 0.01438 -0.00719 0.00000 -0.01218 0.02436
|
|
75 9D+1 -0.04273 -0.09169 -0.10151 -0.03665 -0.03665
|
|
76 9D-1 -0.04273 -0.04273 -0.10151 -0.08467 -0.03665
|
|
77 9D+2 0.00000 -0.01245 0.00000 0.02109 0.00000
|
|
78 9D-2 -0.09169 -0.04273 -0.10151 -0.03665 -0.08467
|
|
79 10F 0 -0.00374 -0.00351 -0.00424 -0.00058 -0.00347
|
|
80 10F+1 0.00082 0.00348 0.00260 0.00212 -0.00281
|
|
81 10F-1 0.00082 0.00229 0.00260 0.00352 -0.00281
|
|
82 10F+2 0.00000 0.00168 0.00000 -0.00400 0.00000
|
|
83 10F-2 0.00643 0.00643 0.00820 0.00152 0.00152
|
|
84 10F+3 -0.00380 -0.00175 -0.00335 -0.00274 -0.00291
|
|
85 10F-3 0.00380 0.00296 0.00335 -0.00199 0.00291
|
|
86 3 H 1S -0.01570 0.01570 0.01658 -0.03011 0.03011
|
|
87 2S -0.00840 0.00840 -0.10209 -0.04611 0.04611
|
|
88 3S -2.71678 2.71678 -3.79258 2.06738 -2.06738
|
|
89 4S -1.07676 1.07676 -2.11883 2.23682 -2.23682
|
|
90 5PX 0.00948 -0.00948 0.00551 -0.00248 -0.00591
|
|
91 5PY 0.00948 -0.01059 0.00551 0.00591 -0.00591
|
|
92 5PZ -0.01059 0.00948 -0.00551 -0.00591 -0.00248
|
|
93 6PX -0.07256 0.07256 -0.12398 0.01768 -0.01094
|
|
94 6PY -0.07256 0.09308 -0.12398 0.01094 -0.01094
|
|
95 6PZ 0.09308 -0.07256 0.12398 -0.01094 0.01768
|
|
96 7PX -0.53738 0.53738 -0.97962 0.47360 -0.80894
|
|
97 7PY -0.53738 0.32693 -0.97962 0.80894 -0.80894
|
|
98 7PZ 0.32693 -0.53738 0.97962 -0.80894 0.47360
|
|
99 8D 0 -0.00041 -0.00021 0.00000 0.00048 0.00096
|
|
100 8D+1 0.00220 0.00437 -0.00125 0.00228 -0.00228
|
|
101 8D-1 0.00220 -0.00220 -0.00125 0.00590 -0.00228
|
|
102 8D+2 0.00000 -0.00036 0.00000 -0.00083 0.00000
|
|
103 8D-2 0.00437 0.00220 0.00125 -0.00228 0.00590
|
|
104 9D 0 0.01438 0.00719 0.00000 0.01218 0.02436
|
|
105 9D+1 0.04273 -0.09169 0.10151 -0.03665 0.03665
|
|
106 9D-1 0.04273 -0.04273 0.10151 -0.08467 0.03665
|
|
107 9D+2 0.00000 0.01245 0.00000 -0.02109 0.00000
|
|
108 9D-2 -0.09169 0.04273 -0.10151 0.03665 -0.08467
|
|
109 10F 0 -0.00374 0.00351 -0.00424 0.00058 -0.00347
|
|
110 10F+1 -0.00082 0.00348 -0.00260 0.00212 0.00281
|
|
111 10F-1 -0.00082 0.00229 -0.00260 0.00352 0.00281
|
|
112 10F+2 0.00000 -0.00168 0.00000 0.00400 0.00000
|
|
113 10F-2 0.00643 -0.00643 0.00820 -0.00152 0.00152
|
|
114 10F+3 0.00380 -0.00175 0.00335 -0.00274 0.00291
|
|
115 10F-3 -0.00380 0.00296 -0.00335 -0.00199 -0.00291
|
|
116 4 H 1S 0.01570 0.01570 0.01658 0.03011 -0.03011
|
|
117 2S 0.00840 0.00840 -0.10209 0.04611 -0.04611
|
|
118 3S 2.71678 2.71678 -3.79258 -2.06738 2.06738
|
|
119 4S 1.07676 1.07676 -2.11883 -2.23682 2.23682
|
|
120 5PX 0.00948 0.00948 -0.00551 -0.00248 -0.00591
|
|
121 5PY -0.00948 -0.01059 0.00551 -0.00591 0.00591
|
|
122 5PZ -0.01059 -0.00948 0.00551 -0.00591 -0.00248
|
|
123 6PX -0.07256 -0.07256 0.12398 0.01768 -0.01094
|
|
124 6PY 0.07256 0.09308 -0.12398 -0.01094 0.01094
|
|
125 6PZ 0.09308 0.07256 -0.12398 -0.01094 0.01768
|
|
126 7PX -0.53738 -0.53738 0.97962 0.47360 -0.80894
|
|
127 7PY 0.53738 0.32693 -0.97962 -0.80894 0.80894
|
|
128 7PZ 0.32693 0.53738 -0.97962 -0.80894 0.47360
|
|
129 8D 0 0.00041 -0.00021 0.00000 -0.00048 -0.00096
|
|
130 8D+1 -0.00220 0.00437 -0.00125 -0.00228 0.00228
|
|
131 8D-1 0.00220 0.00220 0.00125 0.00590 -0.00228
|
|
132 8D+2 0.00000 -0.00036 0.00000 0.00083 0.00000
|
|
133 8D-2 0.00437 -0.00220 -0.00125 -0.00228 0.00590
|
|
134 9D 0 -0.01438 0.00719 0.00000 -0.01218 -0.02436
|
|
135 9D+1 -0.04273 -0.09169 0.10151 0.03665 -0.03665
|
|
136 9D-1 0.04273 0.04273 -0.10151 -0.08467 0.03665
|
|
137 9D+2 0.00000 0.01245 0.00000 0.02109 0.00000
|
|
138 9D-2 -0.09169 -0.04273 0.10151 0.03665 -0.08467
|
|
139 10F 0 -0.00374 -0.00351 0.00424 0.00058 -0.00347
|
|
140 10F+1 -0.00082 -0.00348 0.00260 0.00212 0.00281
|
|
141 10F-1 0.00082 0.00229 -0.00260 -0.00352 -0.00281
|
|
142 10F+2 0.00000 0.00168 0.00000 0.00400 0.00000
|
|
143 10F-2 -0.00643 -0.00643 0.00820 0.00152 -0.00152
|
|
144 10F+3 0.00380 0.00175 -0.00335 -0.00274 0.00291
|
|
145 10F-3 0.00380 0.00296 -0.00335 0.00199 0.00291
|
|
146 5 H 1S 0.01570 -0.01570 0.01658 -0.03011 -0.03011
|
|
147 2S 0.00840 -0.00840 -0.10209 -0.04611 -0.04611
|
|
148 3S 2.71678 -2.71678 -3.79258 2.06738 2.06738
|
|
149 4S 1.07676 -1.07676 -2.11883 2.23682 2.23682
|
|
150 5PX -0.00948 0.00948 0.00551 -0.00248 0.00591
|
|
151 5PY 0.00948 -0.01059 -0.00551 -0.00591 -0.00591
|
|
152 5PZ -0.01059 0.00948 0.00551 0.00591 -0.00248
|
|
153 6PX 0.07256 -0.07256 -0.12398 0.01768 0.01094
|
|
154 6PY -0.07256 0.09308 0.12398 -0.01094 -0.01094
|
|
155 6PZ 0.09308 -0.07256 -0.12398 0.01094 0.01768
|
|
156 7PX 0.53738 -0.53738 -0.97962 0.47360 0.80894
|
|
157 7PY -0.53738 0.32693 0.97962 -0.80894 -0.80894
|
|
158 7PZ 0.32693 -0.53738 -0.97962 0.80894 0.47360
|
|
159 8D 0 0.00041 0.00021 0.00000 0.00048 -0.00096
|
|
160 8D+1 0.00220 0.00437 0.00125 -0.00228 -0.00228
|
|
161 8D-1 -0.00220 0.00220 -0.00125 0.00590 0.00228
|
|
162 8D+2 0.00000 0.00036 0.00000 -0.00083 0.00000
|
|
163 8D-2 0.00437 0.00220 -0.00125 0.00228 0.00590
|
|
164 9D 0 -0.01438 -0.00719 0.00000 0.01218 -0.02436
|
|
165 9D+1 0.04273 -0.09169 -0.10151 0.03665 0.03665
|
|
166 9D-1 -0.04273 0.04273 0.10151 -0.08467 -0.03665
|
|
167 9D+2 0.00000 -0.01245 0.00000 -0.02109 0.00000
|
|
168 9D-2 -0.09169 0.04273 0.10151 -0.03665 -0.08467
|
|
169 10F 0 -0.00374 0.00351 0.00424 -0.00058 -0.00347
|
|
170 10F+1 0.00082 -0.00348 -0.00260 0.00212 -0.00281
|
|
171 10F-1 -0.00082 0.00229 0.00260 -0.00352 0.00281
|
|
172 10F+2 0.00000 -0.00168 0.00000 -0.00400 0.00000
|
|
173 10F-2 -0.00643 0.00643 0.00820 -0.00152 -0.00152
|
|
174 10F+3 -0.00380 0.00175 0.00335 -0.00274 -0.00291
|
|
175 10F-3 -0.00380 0.00296 0.00335 0.00199 -0.00291
|
|
16 17 18 19 20
|
|
(T2)--V (E)--V (E)--V (A1)--V (T1)--V
|
|
Eigenvalues -- 0.53200 0.53962 0.53962 0.62740 0.82719
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.03847 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.06189 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.58132 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.14983 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 6.86467 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.10369 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.22809 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 2.63033 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 3.56142 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.03704 -0.00635 0.00000 0.00000
|
|
19 10D+1 0.01090 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00635 0.03704 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.09543 0.01636 0.00000 0.00000
|
|
24 11D+1 0.15335 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.01636 -0.09543 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.03400 -0.00583 0.00000 0.00000
|
|
29 12D+1 1.56112 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00583 0.03400 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00212 0.00000 0.00000 0.00000 -0.00533
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.01468 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00274 0.00000 0.00000 0.00000 0.00413
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.01783 0.00000 0.00000 0.00000 0.43396
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.40269 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.02302 0.00000 0.00000 0.00000 -0.33614
|
|
47 15G 0 0.00000 -0.00189 0.00032 -0.03447 0.00000
|
|
48 15G+1 -0.00713 0.00000 0.00000 0.00000 0.06033
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00050 0.00292 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.01885 0.00000 0.00000 0.00000 -0.02280
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00223 -0.00038 -0.02913 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.03011 0.00000 0.00000 -0.02771 0.00000
|
|
57 2S 0.04611 0.00000 0.00000 -0.14906 0.00000
|
|
58 3S -2.06738 0.00000 0.00000 -2.68815 0.00000
|
|
59 4S -2.23682 0.00000 0.00000 -0.47245 0.00000
|
|
60 5PX 0.00591 -0.00723 0.01958 -0.01766 0.01361
|
|
61 5PY -0.00248 -0.01334 -0.01605 -0.01766 0.00000
|
|
62 5PZ 0.00591 0.02057 -0.00353 -0.01766 -0.01361
|
|
63 6PX 0.01094 0.02291 -0.06201 0.14006 -0.00946
|
|
64 6PY 0.01768 0.04225 0.05084 0.14006 0.00000
|
|
65 6PZ 0.01094 -0.06516 0.01117 0.14006 0.00946
|
|
66 7PX 0.80894 -0.14757 0.39951 0.15711 0.74183
|
|
67 7PY 0.47360 -0.27220 -0.32755 0.15711 0.00000
|
|
68 7PZ 0.80894 0.41977 -0.07196 0.15711 -0.74183
|
|
69 8D 0 -0.00048 -0.00098 0.00017 0.00000 -0.00662
|
|
70 8D+1 0.00590 0.00028 0.00033 -0.00505 0.00000
|
|
71 8D-1 0.00228 0.00015 -0.00041 -0.00505 0.00064
|
|
72 8D+2 -0.00083 -0.00017 -0.00098 0.00000 0.00382
|
|
73 8D-2 0.00228 -0.00043 0.00007 -0.00505 -0.00064
|
|
74 9D 0 -0.01218 -0.01490 0.00255 0.00000 0.15384
|
|
75 9D+1 -0.08467 -0.01390 -0.01673 -0.03284 0.00000
|
|
76 9D-1 -0.03665 -0.00754 0.02040 -0.03284 0.05206
|
|
77 9D+2 -0.02109 -0.00255 -0.01490 0.00000 -0.08882
|
|
78 9D-2 -0.03665 0.02144 -0.00367 -0.03284 -0.05206
|
|
79 10F 0 -0.00058 0.00216 -0.00037 -0.00282 -0.01093
|
|
80 10F+1 0.00352 0.00636 0.00091 0.00173 -0.01240
|
|
81 10F-1 0.00212 0.00569 -0.00298 0.00173 -0.01955
|
|
82 10F+2 0.00400 0.00134 0.00783 0.00000 0.00721
|
|
83 10F-2 0.00152 0.00000 0.00000 0.00031 0.00000
|
|
84 10F+3 0.00199 0.00396 0.00331 -0.00223 0.00422
|
|
85 10F-3 0.00274 -0.00263 0.00444 0.00223 0.01514
|
|
86 3 H 1S -0.03011 0.00000 0.00000 -0.02771 0.00000
|
|
87 2S -0.04611 0.00000 0.00000 -0.14906 0.00000
|
|
88 3S 2.06738 0.00000 0.00000 -2.68815 0.00000
|
|
89 4S 2.23682 0.00000 0.00000 -0.47245 0.00000
|
|
90 5PX 0.00591 0.00723 -0.01958 0.01766 0.01361
|
|
91 5PY -0.00248 0.01334 0.01605 0.01766 0.00000
|
|
92 5PZ -0.00591 0.02057 -0.00353 -0.01766 0.01361
|
|
93 6PX 0.01094 -0.02291 0.06201 -0.14006 -0.00946
|
|
94 6PY 0.01768 -0.04225 -0.05084 -0.14006 0.00000
|
|
95 6PZ -0.01094 -0.06516 0.01117 0.14006 -0.00946
|
|
96 7PX 0.80894 0.14757 -0.39951 -0.15711 0.74183
|
|
97 7PY 0.47360 0.27220 0.32755 -0.15711 0.00000
|
|
98 7PZ -0.80894 0.41977 -0.07196 0.15711 0.74183
|
|
99 8D 0 0.00048 -0.00098 0.00017 0.00000 0.00662
|
|
100 8D+1 0.00590 -0.00028 -0.00033 0.00505 0.00000
|
|
101 8D-1 0.00228 -0.00015 0.00041 0.00505 0.00064
|
|
102 8D+2 0.00083 -0.00017 -0.00098 0.00000 -0.00382
|
|
103 8D-2 -0.00228 -0.00043 0.00007 -0.00505 0.00064
|
|
104 9D 0 0.01218 -0.01490 0.00255 0.00000 -0.15384
|
|
105 9D+1 -0.08467 0.01390 0.01673 0.03284 0.00000
|
|
106 9D-1 -0.03665 0.00754 -0.02040 0.03284 0.05206
|
|
107 9D+2 0.02109 -0.00255 -0.01490 0.00000 0.08882
|
|
108 9D-2 0.03665 0.02144 -0.00367 -0.03284 0.05206
|
|
109 10F 0 0.00058 0.00216 -0.00037 -0.00282 0.01093
|
|
110 10F+1 0.00352 -0.00636 -0.00091 -0.00173 -0.01240
|
|
111 10F-1 0.00212 -0.00569 0.00298 -0.00173 -0.01955
|
|
112 10F+2 -0.00400 0.00134 0.00783 0.00000 -0.00721
|
|
113 10F-2 -0.00152 0.00000 0.00000 0.00031 0.00000
|
|
114 10F+3 0.00199 -0.00396 -0.00331 0.00223 0.00422
|
|
115 10F-3 0.00274 0.00263 -0.00444 -0.00223 0.01514
|
|
116 4 H 1S -0.03011 0.00000 0.00000 -0.02771 0.00000
|
|
117 2S -0.04611 0.00000 0.00000 -0.14906 0.00000
|
|
118 3S 2.06738 0.00000 0.00000 -2.68815 0.00000
|
|
119 4S 2.23682 0.00000 0.00000 -0.47245 0.00000
|
|
120 5PX -0.00591 -0.00723 0.01958 -0.01766 -0.01361
|
|
121 5PY -0.00248 0.01334 0.01605 0.01766 0.00000
|
|
122 5PZ 0.00591 -0.02057 0.00353 0.01766 -0.01361
|
|
123 6PX -0.01094 0.02291 -0.06201 0.14006 0.00946
|
|
124 6PY 0.01768 -0.04225 -0.05084 -0.14006 0.00000
|
|
125 6PZ 0.01094 0.06516 -0.01117 -0.14006 0.00946
|
|
126 7PX -0.80894 -0.14757 0.39951 0.15711 -0.74183
|
|
127 7PY 0.47360 0.27220 0.32755 -0.15711 0.00000
|
|
128 7PZ 0.80894 -0.41977 0.07196 -0.15711 -0.74183
|
|
129 8D 0 0.00048 -0.00098 0.00017 0.00000 0.00662
|
|
130 8D+1 0.00590 -0.00028 -0.00033 0.00505 0.00000
|
|
131 8D-1 -0.00228 0.00015 -0.00041 -0.00505 -0.00064
|
|
132 8D+2 0.00083 -0.00017 -0.00098 0.00000 -0.00382
|
|
133 8D-2 0.00228 0.00043 -0.00007 0.00505 -0.00064
|
|
134 9D 0 0.01218 -0.01490 0.00255 0.00000 -0.15384
|
|
135 9D+1 -0.08467 0.01390 0.01673 0.03284 0.00000
|
|
136 9D-1 0.03665 -0.00754 0.02040 -0.03284 -0.05206
|
|
137 9D+2 0.02109 -0.00255 -0.01490 0.00000 0.08882
|
|
138 9D-2 -0.03665 -0.02144 0.00367 0.03284 -0.05206
|
|
139 10F 0 -0.00058 -0.00216 0.00037 0.00282 -0.01093
|
|
140 10F+1 -0.00352 0.00636 0.00091 0.00173 0.01240
|
|
141 10F-1 0.00212 -0.00569 0.00298 -0.00173 -0.01955
|
|
142 10F+2 0.00400 -0.00134 -0.00783 0.00000 0.00721
|
|
143 10F-2 -0.00152 0.00000 0.00000 0.00031 0.00000
|
|
144 10F+3 -0.00199 0.00396 0.00331 -0.00223 -0.00422
|
|
145 10F-3 0.00274 0.00263 -0.00444 -0.00223 0.01514
|
|
146 5 H 1S 0.03011 0.00000 0.00000 -0.02771 0.00000
|
|
147 2S 0.04611 0.00000 0.00000 -0.14906 0.00000
|
|
148 3S -2.06738 0.00000 0.00000 -2.68815 0.00000
|
|
149 4S -2.23682 0.00000 0.00000 -0.47245 0.00000
|
|
150 5PX -0.00591 0.00723 -0.01958 0.01766 -0.01361
|
|
151 5PY -0.00248 -0.01334 -0.01605 -0.01766 0.00000
|
|
152 5PZ -0.00591 -0.02057 0.00353 0.01766 0.01361
|
|
153 6PX -0.01094 -0.02291 0.06201 -0.14006 0.00946
|
|
154 6PY 0.01768 0.04225 0.05084 0.14006 0.00000
|
|
155 6PZ -0.01094 0.06516 -0.01117 -0.14006 -0.00946
|
|
156 7PX -0.80894 0.14757 -0.39951 -0.15711 -0.74183
|
|
157 7PY 0.47360 -0.27220 -0.32755 0.15711 0.00000
|
|
158 7PZ -0.80894 -0.41977 0.07196 -0.15711 0.74183
|
|
159 8D 0 -0.00048 -0.00098 0.00017 0.00000 -0.00662
|
|
160 8D+1 0.00590 0.00028 0.00033 -0.00505 0.00000
|
|
161 8D-1 -0.00228 -0.00015 0.00041 0.00505 -0.00064
|
|
162 8D+2 -0.00083 -0.00017 -0.00098 0.00000 0.00382
|
|
163 8D-2 -0.00228 0.00043 -0.00007 0.00505 0.00064
|
|
164 9D 0 -0.01218 -0.01490 0.00255 0.00000 0.15384
|
|
165 9D+1 -0.08467 -0.01390 -0.01673 -0.03284 0.00000
|
|
166 9D-1 0.03665 0.00754 -0.02040 0.03284 -0.05206
|
|
167 9D+2 -0.02109 -0.00255 -0.01490 0.00000 -0.08882
|
|
168 9D-2 0.03665 -0.02144 0.00367 0.03284 0.05206
|
|
169 10F 0 0.00058 -0.00216 0.00037 0.00282 0.01093
|
|
170 10F+1 -0.00352 -0.00636 -0.00091 -0.00173 0.01240
|
|
171 10F-1 0.00212 0.00569 -0.00298 0.00173 -0.01955
|
|
172 10F+2 -0.00400 -0.00134 -0.00783 0.00000 -0.00721
|
|
173 10F-2 0.00152 0.00000 0.00000 0.00031 0.00000
|
|
174 10F+3 -0.00199 -0.00396 -0.00331 0.00223 -0.00422
|
|
175 10F-3 0.00274 -0.00263 0.00444 0.00223 0.01514
|
|
21 22 23 24 25
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.82719 0.82719 0.83262 0.83262 0.83262
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.07424
|
|
7 6PY 0.00000 0.00000 0.07424 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.07424 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.07587
|
|
10 7PY 0.00000 0.00000 -0.07587 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.07587 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 4.23587
|
|
13 8PY 0.00000 0.00000 4.23587 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 4.23587 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 2.17188
|
|
16 9PY 0.00000 0.00000 2.17188 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 2.17188 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.03269 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03269
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.03269 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.44100 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.44100
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.44100 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 3.84477 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 3.84477
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 3.84477 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.01289 0.00000
|
|
34 13F+1 -0.00533 0.00000 0.00000 0.00000 -0.00789
|
|
35 13F-1 0.00000 0.00000 -0.00789 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00675 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00413 0.00000 0.00000 0.00000 0.01019
|
|
39 13F-3 0.00000 0.00000 -0.01019 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.52961 0.00000
|
|
41 14F+1 0.43396 0.00000 0.00000 0.00000 0.32432
|
|
42 14F-1 0.00000 0.00000 0.32432 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.54892 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.33614 0.00000 0.00000 0.00000 -0.41870
|
|
46 14F-3 0.00000 0.00000 0.41870 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.01922 0.00000 0.00000
|
|
49 15G-1 0.06033 0.00000 0.00000 0.00000 -0.01922
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.05436 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.05085 0.00000 0.00000
|
|
53 15G-3 0.02280 0.00000 0.00000 0.00000 0.05085
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.06450 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.02120 0.02120 0.02120
|
|
57 2S 0.00000 0.00000 -0.23989 -0.23989 -0.23989
|
|
58 3S 0.00000 0.00000 -4.19110 -4.19110 -4.19110
|
|
59 4S 0.00000 0.00000 -0.24637 -0.24637 -0.24637
|
|
60 5PX 0.00000 0.01361 -0.01284 -0.01284 -0.02449
|
|
61 5PY 0.01361 -0.01361 -0.02449 -0.01284 -0.01284
|
|
62 5PZ -0.01361 0.00000 -0.01284 -0.02449 -0.01284
|
|
63 6PX 0.00000 -0.00946 0.15669 0.15669 0.21038
|
|
64 6PY -0.00946 0.00946 0.21038 0.15669 0.15669
|
|
65 6PZ 0.00946 0.00000 0.15669 0.21038 0.15669
|
|
66 7PX 0.00000 0.74183 0.25307 0.25307 0.59247
|
|
67 7PY 0.74183 -0.74183 0.59247 0.25307 0.25307
|
|
68 7PZ -0.74183 0.00000 0.25307 0.59247 0.25307
|
|
69 8D 0 -0.00662 0.00000 -0.00386 0.00771 -0.00386
|
|
70 8D+1 0.00064 -0.00064 -0.00740 -0.00840 -0.00840
|
|
71 8D-1 0.00000 0.00064 -0.00840 -0.00840 -0.00740
|
|
72 8D+2 -0.00382 0.00765 -0.00668 0.00000 0.00668
|
|
73 8D-2 -0.00064 0.00000 -0.00840 -0.00740 -0.00840
|
|
74 9D 0 0.15384 0.00000 0.02448 -0.04896 0.02448
|
|
75 9D+1 0.05206 -0.05206 0.01201 -0.03849 -0.03849
|
|
76 9D-1 0.00000 0.05206 -0.03849 -0.03849 0.01201
|
|
77 9D+2 0.08882 -0.17764 0.04240 0.00000 -0.04240
|
|
78 9D-2 -0.05206 0.00000 -0.03849 0.01201 -0.03849
|
|
79 10F 0 -0.01093 0.00000 0.00724 -0.00352 0.00724
|
|
80 10F+1 -0.01955 -0.00099 -0.00807 -0.00079 0.00215
|
|
81 10F-1 -0.01240 0.00099 0.00215 -0.00079 -0.00807
|
|
82 10F+2 -0.00721 0.02473 -0.00460 0.00000 0.00460
|
|
83 10F-2 0.00000 0.00000 -0.00102 -0.00102 -0.00102
|
|
84 10F+3 -0.01514 0.01306 0.00290 0.00854 -0.00278
|
|
85 10F-3 -0.00422 0.01306 0.00278 -0.00854 -0.00290
|
|
86 3 H 1S 0.00000 0.00000 -0.02120 0.02120 -0.02120
|
|
87 2S 0.00000 0.00000 0.23989 -0.23989 0.23989
|
|
88 3S 0.00000 0.00000 4.19110 -4.19110 4.19110
|
|
89 4S 0.00000 0.00000 0.24637 -0.24637 0.24637
|
|
90 5PX 0.00000 -0.01361 -0.01284 0.01284 -0.02449
|
|
91 5PY 0.01361 0.01361 -0.02449 0.01284 -0.01284
|
|
92 5PZ 0.01361 0.00000 0.01284 -0.02449 0.01284
|
|
93 6PX 0.00000 0.00946 0.15669 -0.15669 0.21038
|
|
94 6PY -0.00946 -0.00946 0.21038 -0.15669 0.15669
|
|
95 6PZ -0.00946 0.00000 -0.15669 0.21038 -0.15669
|
|
96 7PX 0.00000 -0.74183 0.25307 -0.25307 0.59247
|
|
97 7PY 0.74183 0.74183 0.59247 -0.25307 0.25307
|
|
98 7PZ 0.74183 0.00000 -0.25307 0.59247 -0.25307
|
|
99 8D 0 0.00662 0.00000 0.00386 0.00771 0.00386
|
|
100 8D+1 0.00064 0.00064 -0.00740 0.00840 -0.00840
|
|
101 8D-1 0.00000 -0.00064 -0.00840 0.00840 -0.00740
|
|
102 8D+2 0.00382 0.00765 0.00668 0.00000 -0.00668
|
|
103 8D-2 0.00064 0.00000 0.00840 -0.00740 0.00840
|
|
104 9D 0 -0.15384 0.00000 -0.02448 -0.04896 -0.02448
|
|
105 9D+1 0.05206 0.05206 0.01201 0.03849 -0.03849
|
|
106 9D-1 0.00000 -0.05206 -0.03849 0.03849 0.01201
|
|
107 9D+2 -0.08882 -0.17764 -0.04240 0.00000 0.04240
|
|
108 9D-2 0.05206 0.00000 0.03849 0.01201 0.03849
|
|
109 10F 0 0.01093 0.00000 -0.00724 -0.00352 -0.00724
|
|
110 10F+1 -0.01955 0.00099 -0.00807 0.00079 0.00215
|
|
111 10F-1 -0.01240 -0.00099 0.00215 0.00079 -0.00807
|
|
112 10F+2 0.00721 0.02473 0.00460 0.00000 -0.00460
|
|
113 10F-2 0.00000 0.00000 0.00102 -0.00102 0.00102
|
|
114 10F+3 -0.01514 -0.01306 0.00290 -0.00854 -0.00278
|
|
115 10F-3 -0.00422 -0.01306 0.00278 0.00854 -0.00290
|
|
116 4 H 1S 0.00000 0.00000 -0.02120 -0.02120 0.02120
|
|
117 2S 0.00000 0.00000 0.23989 0.23989 -0.23989
|
|
118 3S 0.00000 0.00000 4.19110 4.19110 -4.19110
|
|
119 4S 0.00000 0.00000 0.24637 0.24637 -0.24637
|
|
120 5PX 0.00000 -0.01361 0.01284 0.01284 -0.02449
|
|
121 5PY -0.01361 -0.01361 -0.02449 -0.01284 0.01284
|
|
122 5PZ 0.01361 0.00000 -0.01284 -0.02449 0.01284
|
|
123 6PX 0.00000 0.00946 -0.15669 -0.15669 0.21038
|
|
124 6PY 0.00946 0.00946 0.21038 0.15669 -0.15669
|
|
125 6PZ -0.00946 0.00000 0.15669 0.21038 -0.15669
|
|
126 7PX 0.00000 -0.74183 -0.25307 -0.25307 0.59247
|
|
127 7PY -0.74183 -0.74183 0.59247 0.25307 -0.25307
|
|
128 7PZ 0.74183 0.00000 0.25307 0.59247 -0.25307
|
|
129 8D 0 -0.00662 0.00000 0.00386 -0.00771 -0.00386
|
|
130 8D+1 -0.00064 -0.00064 -0.00740 -0.00840 0.00840
|
|
131 8D-1 0.00000 -0.00064 0.00840 0.00840 -0.00740
|
|
132 8D+2 -0.00382 -0.00765 0.00668 0.00000 0.00668
|
|
133 8D-2 0.00064 0.00000 -0.00840 -0.00740 0.00840
|
|
134 9D 0 0.15384 0.00000 -0.02448 0.04896 0.02448
|
|
135 9D+1 -0.05206 -0.05206 0.01201 -0.03849 0.03849
|
|
136 9D-1 0.00000 -0.05206 0.03849 0.03849 0.01201
|
|
137 9D+2 0.08882 0.17764 -0.04240 0.00000 -0.04240
|
|
138 9D-2 0.05206 0.00000 -0.03849 0.01201 0.03849
|
|
139 10F 0 0.01093 0.00000 0.00724 -0.00352 -0.00724
|
|
140 10F+1 -0.01955 0.00099 0.00807 0.00079 0.00215
|
|
141 10F-1 0.01240 0.00099 0.00215 -0.00079 0.00807
|
|
142 10F+2 0.00721 0.02473 -0.00460 0.00000 -0.00460
|
|
143 10F-2 0.00000 0.00000 0.00102 0.00102 -0.00102
|
|
144 10F+3 -0.01514 -0.01306 -0.00290 -0.00854 -0.00278
|
|
145 10F-3 0.00422 0.01306 0.00278 -0.00854 0.00290
|
|
146 5 H 1S 0.00000 0.00000 0.02120 -0.02120 -0.02120
|
|
147 2S 0.00000 0.00000 -0.23989 0.23989 0.23989
|
|
148 3S 0.00000 0.00000 -4.19110 4.19110 4.19110
|
|
149 4S 0.00000 0.00000 -0.24637 0.24637 0.24637
|
|
150 5PX 0.00000 0.01361 0.01284 -0.01284 -0.02449
|
|
151 5PY -0.01361 0.01361 -0.02449 0.01284 0.01284
|
|
152 5PZ -0.01361 0.00000 0.01284 -0.02449 -0.01284
|
|
153 6PX 0.00000 -0.00946 -0.15669 0.15669 0.21038
|
|
154 6PY 0.00946 -0.00946 0.21038 -0.15669 -0.15669
|
|
155 6PZ 0.00946 0.00000 -0.15669 0.21038 0.15669
|
|
156 7PX 0.00000 0.74183 -0.25307 0.25307 0.59247
|
|
157 7PY -0.74183 0.74183 0.59247 -0.25307 -0.25307
|
|
158 7PZ -0.74183 0.00000 -0.25307 0.59247 0.25307
|
|
159 8D 0 0.00662 0.00000 -0.00386 -0.00771 0.00386
|
|
160 8D+1 -0.00064 0.00064 -0.00740 0.00840 0.00840
|
|
161 8D-1 0.00000 0.00064 0.00840 -0.00840 -0.00740
|
|
162 8D+2 0.00382 -0.00765 -0.00668 0.00000 -0.00668
|
|
163 8D-2 -0.00064 0.00000 0.00840 -0.00740 -0.00840
|
|
164 9D 0 -0.15384 0.00000 0.02448 0.04896 -0.02448
|
|
165 9D+1 -0.05206 0.05206 0.01201 0.03849 0.03849
|
|
166 9D-1 0.00000 0.05206 0.03849 -0.03849 0.01201
|
|
167 9D+2 -0.08882 0.17764 0.04240 0.00000 0.04240
|
|
168 9D-2 -0.05206 0.00000 0.03849 0.01201 -0.03849
|
|
169 10F 0 -0.01093 0.00000 -0.00724 -0.00352 0.00724
|
|
170 10F+1 -0.01955 -0.00099 0.00807 -0.00079 0.00215
|
|
171 10F-1 0.01240 -0.00099 0.00215 0.00079 0.00807
|
|
172 10F+2 -0.00721 0.02473 0.00460 0.00000 0.00460
|
|
173 10F-2 0.00000 0.00000 -0.00102 0.00102 0.00102
|
|
174 10F+3 -0.01514 0.01306 -0.00290 0.00854 -0.00278
|
|
175 10F-3 0.00422 -0.01306 0.00278 0.00854 0.00290
|
|
26 27 28 29 30
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.95257 0.95257 0.95257 1.14792 1.14792
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.06568 0.00000 0.00000 0.07969 0.00000
|
|
7 6PY 0.00000 0.00000 0.06568 0.00000 0.00000
|
|
8 6PZ 0.00000 0.06568 0.00000 0.00000 0.07969
|
|
9 7PX 0.31359 0.00000 0.00000 0.43421 0.00000
|
|
10 7PY 0.00000 0.00000 0.31359 0.00000 0.00000
|
|
11 7PZ 0.00000 0.31359 0.00000 0.00000 0.43421
|
|
12 8PX 4.20066 0.00000 0.00000 10.19683 0.00000
|
|
13 8PY 0.00000 0.00000 4.20066 0.00000 0.00000
|
|
14 8PZ 0.00000 4.20066 0.00000 0.00000 10.19683
|
|
15 9PX 2.60779 0.00000 0.00000 2.78012 0.00000
|
|
16 9PY 0.00000 0.00000 2.60779 0.00000 0.00000
|
|
17 9PZ 0.00000 2.60779 0.00000 0.00000 2.78012
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.02169 0.00000 0.00000
|
|
20 10D-1 0.02169 0.00000 0.00000 -0.03586 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.02169 0.00000 0.00000 -0.03586
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.11971 0.00000 0.00000
|
|
25 11D-1 0.11971 0.00000 0.00000 0.76900 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.11971 0.00000 0.00000 0.76900
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.73963 0.00000 0.00000
|
|
30 12D-1 -0.73963 0.00000 0.00000 3.61357 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.73963 0.00000 0.00000 3.61357
|
|
33 13F 0 0.00000 -0.03959 0.00000 0.00000 -0.03830
|
|
34 13F+1 0.02425 0.00000 0.00000 0.02346 0.00000
|
|
35 13F-1 0.00000 0.00000 0.02425 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.03130 0.00000 0.00000 -0.03028 0.00000
|
|
39 13F-3 0.00000 0.00000 0.03130 0.00000 0.00000
|
|
40 14F 0 0.00000 0.37557 0.00000 0.00000 -0.12016
|
|
41 14F+1 -0.22999 0.00000 0.00000 0.07358 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.22999 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.29692 0.00000 0.00000 -0.09499 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.29692 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.01773 0.00000 0.00000
|
|
49 15G-1 -0.01773 0.00000 0.00000 -0.01405 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.05014 0.00000 0.00000 0.03973
|
|
52 15G+3 0.00000 0.00000 -0.04690 0.00000 0.00000
|
|
53 15G-3 0.04690 0.00000 0.00000 0.03716 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00578 -0.00578 -0.00578 -0.00403 -0.00403
|
|
57 2S 0.27313 0.27313 0.27313 0.04394 0.04394
|
|
58 3S -2.27871 -2.27871 -2.27871 -7.80972 -7.80972
|
|
59 4S -0.69967 -0.69967 -0.69967 -1.51757 -1.51757
|
|
60 5PX -0.02736 -0.00784 -0.00784 0.00810 -0.01585
|
|
61 5PY -0.00784 -0.00784 -0.02736 -0.01585 -0.01585
|
|
62 5PZ -0.00784 -0.02736 -0.00784 -0.01585 0.00810
|
|
63 6PX 0.09540 0.03281 0.03281 0.01765 0.13109
|
|
64 6PY 0.03281 0.03281 0.09540 0.13109 0.13109
|
|
65 6PZ 0.03281 0.09540 0.03281 0.13109 0.01765
|
|
66 7PX -0.71146 1.14838 1.14838 2.45193 2.23251
|
|
67 7PY 1.14838 1.14838 -0.71146 2.23251 2.23251
|
|
68 7PZ 1.14838 -0.71146 1.14838 2.23251 2.45193
|
|
69 8D 0 0.00568 -0.01136 0.00568 0.00018 -0.00036
|
|
70 8D+1 -0.00200 -0.00200 0.01348 0.00779 0.00779
|
|
71 8D-1 0.01348 -0.00200 -0.00200 0.01543 0.00779
|
|
72 8D+2 -0.00984 0.00000 0.00984 -0.00031 0.00000
|
|
73 8D-2 -0.00200 0.01348 -0.00200 0.00779 0.01543
|
|
74 9D 0 -0.07360 0.14720 -0.07360 -0.00849 0.01697
|
|
75 9D+1 -0.01138 -0.01138 -0.22013 -0.20660 -0.20660
|
|
76 9D-1 -0.22013 -0.01138 -0.01138 -0.28449 -0.20660
|
|
77 9D+2 0.12748 0.00000 -0.12748 0.01470 0.00000
|
|
78 9D-2 -0.01138 -0.22013 -0.01138 -0.20660 -0.28449
|
|
79 10F 0 -0.00764 -0.00630 -0.00764 -0.01578 -0.01158
|
|
80 10F+1 0.00386 -0.01042 0.01978 0.00709 0.01045
|
|
81 10F-1 0.01978 -0.01042 0.00386 0.00887 0.01045
|
|
82 10F+2 -0.01910 0.00000 0.01910 0.00100 0.00000
|
|
83 10F-2 0.00701 0.00701 0.00701 0.02343 0.02343
|
|
84 10F+3 -0.00498 -0.01773 0.00566 -0.00915 -0.01186
|
|
85 10F-3 -0.00566 0.01773 0.00498 0.01308 0.01186
|
|
86 3 H 1S 0.00578 -0.00578 0.00578 0.00403 -0.00403
|
|
87 2S -0.27313 0.27313 -0.27313 -0.04394 0.04394
|
|
88 3S 2.27871 -2.27871 2.27871 7.80972 -7.80972
|
|
89 4S 0.69967 -0.69967 0.69967 1.51757 -1.51757
|
|
90 5PX -0.02736 0.00784 -0.00784 0.00810 0.01585
|
|
91 5PY -0.00784 0.00784 -0.02736 -0.01585 0.01585
|
|
92 5PZ 0.00784 -0.02736 0.00784 0.01585 0.00810
|
|
93 6PX 0.09540 -0.03281 0.03281 0.01765 -0.13109
|
|
94 6PY 0.03281 -0.03281 0.09540 0.13109 -0.13109
|
|
95 6PZ -0.03281 0.09540 -0.03281 -0.13109 0.01765
|
|
96 7PX -0.71146 -1.14838 1.14838 2.45193 -2.23251
|
|
97 7PY 1.14838 -1.14838 -0.71146 2.23251 -2.23251
|
|
98 7PZ -1.14838 -0.71146 -1.14838 -2.23251 2.45193
|
|
99 8D 0 -0.00568 -0.01136 -0.00568 -0.00018 -0.00036
|
|
100 8D+1 -0.00200 0.00200 0.01348 0.00779 -0.00779
|
|
101 8D-1 0.01348 0.00200 -0.00200 0.01543 -0.00779
|
|
102 8D+2 0.00984 0.00000 -0.00984 0.00031 0.00000
|
|
103 8D-2 0.00200 0.01348 0.00200 -0.00779 0.01543
|
|
104 9D 0 0.07360 0.14720 0.07360 0.00849 0.01697
|
|
105 9D+1 -0.01138 0.01138 -0.22013 -0.20660 0.20660
|
|
106 9D-1 -0.22013 0.01138 -0.01138 -0.28449 0.20660
|
|
107 9D+2 -0.12748 0.00000 0.12748 -0.01470 0.00000
|
|
108 9D-2 0.01138 -0.22013 0.01138 0.20660 -0.28449
|
|
109 10F 0 0.00764 -0.00630 0.00764 0.01578 -0.01158
|
|
110 10F+1 0.00386 0.01042 0.01978 0.00709 -0.01045
|
|
111 10F-1 0.01978 0.01042 0.00386 0.00887 -0.01045
|
|
112 10F+2 0.01910 0.00000 -0.01910 -0.00100 0.00000
|
|
113 10F-2 -0.00701 0.00701 -0.00701 -0.02343 0.02343
|
|
114 10F+3 -0.00498 0.01773 0.00566 -0.00915 0.01186
|
|
115 10F-3 -0.00566 -0.01773 0.00498 0.01308 -0.01186
|
|
116 4 H 1S -0.00578 0.00578 0.00578 -0.00403 0.00403
|
|
117 2S 0.27313 -0.27313 -0.27313 0.04394 -0.04394
|
|
118 3S -2.27871 2.27871 2.27871 -7.80972 7.80972
|
|
119 4S -0.69967 0.69967 0.69967 -1.51757 1.51757
|
|
120 5PX -0.02736 0.00784 0.00784 0.00810 0.01585
|
|
121 5PY 0.00784 -0.00784 -0.02736 0.01585 -0.01585
|
|
122 5PZ 0.00784 -0.02736 -0.00784 0.01585 0.00810
|
|
123 6PX 0.09540 -0.03281 -0.03281 0.01765 -0.13109
|
|
124 6PY -0.03281 0.03281 0.09540 -0.13109 0.13109
|
|
125 6PZ -0.03281 0.09540 0.03281 -0.13109 0.01765
|
|
126 7PX -0.71146 -1.14838 -1.14838 2.45193 -2.23251
|
|
127 7PY -1.14838 1.14838 -0.71146 -2.23251 2.23251
|
|
128 7PZ -1.14838 -0.71146 1.14838 -2.23251 2.45193
|
|
129 8D 0 0.00568 0.01136 -0.00568 0.00018 0.00036
|
|
130 8D+1 0.00200 -0.00200 0.01348 -0.00779 0.00779
|
|
131 8D-1 0.01348 0.00200 0.00200 0.01543 -0.00779
|
|
132 8D+2 -0.00984 0.00000 -0.00984 -0.00031 0.00000
|
|
133 8D-2 0.00200 0.01348 -0.00200 -0.00779 0.01543
|
|
134 9D 0 -0.07360 -0.14720 0.07360 -0.00849 -0.01697
|
|
135 9D+1 0.01138 -0.01138 -0.22013 0.20660 -0.20660
|
|
136 9D-1 -0.22013 0.01138 0.01138 -0.28449 0.20660
|
|
137 9D+2 0.12748 0.00000 0.12748 0.01470 0.00000
|
|
138 9D-2 0.01138 -0.22013 -0.01138 0.20660 -0.28449
|
|
139 10F 0 0.00764 -0.00630 -0.00764 0.01578 -0.01158
|
|
140 10F+1 0.00386 0.01042 -0.01978 0.00709 -0.01045
|
|
141 10F-1 -0.01978 -0.01042 0.00386 -0.00887 0.01045
|
|
142 10F+2 0.01910 0.00000 0.01910 -0.00100 0.00000
|
|
143 10F-2 0.00701 -0.00701 -0.00701 0.02343 -0.02343
|
|
144 10F+3 -0.00498 0.01773 -0.00566 -0.00915 0.01186
|
|
145 10F-3 0.00566 0.01773 0.00498 -0.01308 0.01186
|
|
146 5 H 1S 0.00578 0.00578 -0.00578 0.00403 0.00403
|
|
147 2S -0.27313 -0.27313 0.27313 -0.04394 -0.04394
|
|
148 3S 2.27871 2.27871 -2.27871 7.80972 7.80972
|
|
149 4S 0.69967 0.69967 -0.69967 1.51757 1.51757
|
|
150 5PX -0.02736 -0.00784 0.00784 0.00810 -0.01585
|
|
151 5PY 0.00784 0.00784 -0.02736 0.01585 0.01585
|
|
152 5PZ -0.00784 -0.02736 0.00784 -0.01585 0.00810
|
|
153 6PX 0.09540 0.03281 -0.03281 0.01765 0.13109
|
|
154 6PY -0.03281 -0.03281 0.09540 -0.13109 -0.13109
|
|
155 6PZ 0.03281 0.09540 -0.03281 0.13109 0.01765
|
|
156 7PX -0.71146 1.14838 -1.14838 2.45193 2.23251
|
|
157 7PY -1.14838 -1.14838 -0.71146 -2.23251 -2.23251
|
|
158 7PZ 1.14838 -0.71146 -1.14838 2.23251 2.45193
|
|
159 8D 0 -0.00568 0.01136 0.00568 -0.00018 0.00036
|
|
160 8D+1 0.00200 0.00200 0.01348 -0.00779 -0.00779
|
|
161 8D-1 0.01348 -0.00200 0.00200 0.01543 0.00779
|
|
162 8D+2 0.00984 0.00000 0.00984 0.00031 0.00000
|
|
163 8D-2 -0.00200 0.01348 0.00200 0.00779 0.01543
|
|
164 9D 0 0.07360 -0.14720 -0.07360 0.00849 -0.01697
|
|
165 9D+1 0.01138 0.01138 -0.22013 0.20660 0.20660
|
|
166 9D-1 -0.22013 -0.01138 0.01138 -0.28449 -0.20660
|
|
167 9D+2 -0.12748 0.00000 -0.12748 -0.01470 0.00000
|
|
168 9D-2 -0.01138 -0.22013 0.01138 -0.20660 -0.28449
|
|
169 10F 0 -0.00764 -0.00630 0.00764 -0.01578 -0.01158
|
|
170 10F+1 0.00386 -0.01042 -0.01978 0.00709 0.01045
|
|
171 10F-1 -0.01978 0.01042 0.00386 -0.00887 -0.01045
|
|
172 10F+2 -0.01910 0.00000 -0.01910 0.00100 0.00000
|
|
173 10F-2 -0.00701 -0.00701 0.00701 -0.02343 -0.02343
|
|
174 10F+3 -0.00498 -0.01773 -0.00566 -0.00915 -0.01186
|
|
175 10F-3 0.00566 -0.01773 0.00498 -0.01308 -0.01186
|
|
31 32 33 34 35
|
|
(T2)--V (A1)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 1.14792 1.18183 1.20750 1.20750 1.49191
|
|
1 1 C 1S 0.00000 -0.09776 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.14894 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.08210 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 20.32321 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 14.26571 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.07969 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.12473
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.43421 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.55279
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 10.19683 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -2.95995
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 2.78012 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.45784
|
|
18 10D 0 0.00000 0.00000 -0.00369 -0.00766 0.00000
|
|
19 10D+1 -0.03586 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00766 0.00369 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00194
|
|
23 11D 0 0.00000 0.00000 0.15413 0.31987 0.00000
|
|
24 11D+1 0.76900 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.31987 -0.15413 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.99334
|
|
28 12D 0 0.00000 0.00000 2.41759 5.01713 0.00000
|
|
29 12D+1 3.61357 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 5.01713 -2.41759 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.33296
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.06912
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.02346 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.09274 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.03028 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.03751
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.07358 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.63755 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.09499 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.04258 -0.00971 -0.02015 0.00000
|
|
48 15G+1 -0.01405 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.03121 -0.01504 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.01272
|
|
52 15G+3 -0.03716 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.03599 0.01149 0.02384 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00403 0.00282 0.00000 0.00000 -0.03038
|
|
57 2S 0.04394 -0.13585 0.00000 0.00000 -0.74853
|
|
58 3S -7.80972 -7.56112 0.00000 0.00000 3.31083
|
|
59 4S -1.51757 -1.67314 0.00000 0.00000 -0.66797
|
|
60 5PX -0.01585 -0.02016 -0.00819 0.01202 0.04501
|
|
61 5PY 0.00810 -0.02016 0.01451 0.00108 0.04501
|
|
62 5PZ -0.01585 -0.02016 -0.00631 -0.01310 0.01775
|
|
63 6PX 0.13109 0.20028 0.06050 -0.08879 -0.24386
|
|
64 6PY 0.01765 0.20028 -0.10714 -0.00800 -0.24386
|
|
65 6PZ 0.13109 0.20028 0.04664 0.09679 -0.09850
|
|
66 7PX 2.23251 2.11391 -1.24537 1.82755 -0.60210
|
|
67 7PY 2.45193 2.11391 2.20539 0.16475 -0.60210
|
|
68 7PZ 2.23251 2.11391 -0.96002 -1.99230 -0.99823
|
|
69 8D 0 0.00018 0.00000 -0.00848 -0.01760 0.00350
|
|
70 8D+1 0.01543 0.00733 -0.02144 -0.00160 0.00220
|
|
71 8D-1 0.00779 0.00733 0.01211 -0.01777 0.00220
|
|
72 8D+2 0.00031 0.00000 -0.01760 0.00848 0.00000
|
|
73 8D-2 0.00779 0.00733 0.00933 0.01937 -0.01408
|
|
74 9D 0 -0.00849 0.00000 0.09409 0.19526 0.00888
|
|
75 9D+1 -0.28449 -0.23601 0.19898 0.01486 0.15749
|
|
76 9D-1 -0.20660 -0.23601 -0.11237 0.16489 0.15749
|
|
77 9D+2 -0.01470 0.00000 0.19526 -0.09409 0.00000
|
|
78 9D-2 -0.20660 -0.23601 -0.08662 -0.17976 0.25981
|
|
79 10F 0 -0.01578 -0.01157 -0.00105 -0.00218 0.00855
|
|
80 10F+1 0.00887 0.00709 -0.01585 -0.01259 -0.02394
|
|
81 10F-1 0.00709 0.00709 0.00003 -0.02025 -0.02394
|
|
82 10F+2 -0.00100 0.00000 -0.02301 0.01109 0.00000
|
|
83 10F-2 0.02343 0.02431 0.00000 0.00000 -0.03565
|
|
84 10F+3 -0.01308 -0.00915 -0.01400 -0.00723 0.01382
|
|
85 10F-3 0.00915 0.00915 -0.00307 0.01545 -0.01382
|
|
86 3 H 1S 0.00403 0.00282 0.00000 0.00000 -0.03038
|
|
87 2S -0.04394 -0.13585 0.00000 0.00000 -0.74853
|
|
88 3S 7.80972 -7.56112 0.00000 0.00000 3.31083
|
|
89 4S 1.51757 -1.67314 0.00000 0.00000 -0.66797
|
|
90 5PX -0.01585 0.02016 0.00819 -0.01202 -0.04501
|
|
91 5PY 0.00810 0.02016 -0.01451 -0.00108 -0.04501
|
|
92 5PZ 0.01585 -0.02016 -0.00631 -0.01310 0.01775
|
|
93 6PX 0.13109 -0.20028 -0.06050 0.08879 0.24386
|
|
94 6PY 0.01765 -0.20028 0.10714 0.00800 0.24386
|
|
95 6PZ -0.13109 0.20028 0.04664 0.09679 -0.09850
|
|
96 7PX 2.23251 -2.11391 1.24537 -1.82755 0.60210
|
|
97 7PY 2.45193 -2.11391 -2.20539 -0.16475 0.60210
|
|
98 7PZ -2.23251 2.11391 -0.96002 -1.99230 -0.99823
|
|
99 8D 0 -0.00018 0.00000 -0.00848 -0.01760 0.00350
|
|
100 8D+1 0.01543 -0.00733 0.02144 0.00160 -0.00220
|
|
101 8D-1 0.00779 -0.00733 -0.01211 0.01777 -0.00220
|
|
102 8D+2 -0.00031 0.00000 -0.01760 0.00848 0.00000
|
|
103 8D-2 -0.00779 0.00733 0.00933 0.01937 -0.01408
|
|
104 9D 0 0.00849 0.00000 0.09409 0.19526 0.00888
|
|
105 9D+1 -0.28449 0.23601 -0.19898 -0.01486 -0.15749
|
|
106 9D-1 -0.20660 0.23601 0.11237 -0.16489 -0.15749
|
|
107 9D+2 0.01470 0.00000 0.19526 -0.09409 0.00000
|
|
108 9D-2 0.20660 -0.23601 -0.08662 -0.17976 0.25981
|
|
109 10F 0 0.01578 -0.01157 -0.00105 -0.00218 0.00855
|
|
110 10F+1 0.00887 -0.00709 0.01585 0.01259 0.02394
|
|
111 10F-1 0.00709 -0.00709 -0.00003 0.02025 0.02394
|
|
112 10F+2 0.00100 0.00000 -0.02301 0.01109 0.00000
|
|
113 10F-2 -0.02343 0.02431 0.00000 0.00000 -0.03565
|
|
114 10F+3 -0.01308 0.00915 0.01400 0.00723 -0.01382
|
|
115 10F-3 0.00915 -0.00915 0.00307 -0.01545 0.01382
|
|
116 4 H 1S 0.00403 0.00282 0.00000 0.00000 0.03038
|
|
117 2S -0.04394 -0.13585 0.00000 0.00000 0.74853
|
|
118 3S 7.80972 -7.56112 0.00000 0.00000 -3.31083
|
|
119 4S 1.51757 -1.67314 0.00000 0.00000 0.66797
|
|
120 5PX 0.01585 -0.02016 -0.00819 0.01202 -0.04501
|
|
121 5PY 0.00810 0.02016 -0.01451 -0.00108 0.04501
|
|
122 5PZ -0.01585 0.02016 0.00631 0.01310 0.01775
|
|
123 6PX -0.13109 0.20028 0.06050 -0.08879 0.24386
|
|
124 6PY 0.01765 -0.20028 0.10714 0.00800 -0.24386
|
|
125 6PZ 0.13109 -0.20028 -0.04664 -0.09679 -0.09850
|
|
126 7PX -2.23251 2.11391 -1.24537 1.82755 0.60210
|
|
127 7PY 2.45193 -2.11391 -2.20539 -0.16475 -0.60210
|
|
128 7PZ 2.23251 -2.11391 0.96002 1.99230 -0.99823
|
|
129 8D 0 -0.00018 0.00000 -0.00848 -0.01760 -0.00350
|
|
130 8D+1 0.01543 -0.00733 0.02144 0.00160 0.00220
|
|
131 8D-1 -0.00779 0.00733 0.01211 -0.01777 -0.00220
|
|
132 8D+2 -0.00031 0.00000 -0.01760 0.00848 0.00000
|
|
133 8D-2 0.00779 -0.00733 -0.00933 -0.01937 -0.01408
|
|
134 9D 0 0.00849 0.00000 0.09409 0.19526 -0.00888
|
|
135 9D+1 -0.28449 0.23601 -0.19898 -0.01486 0.15749
|
|
136 9D-1 0.20660 -0.23601 -0.11237 0.16489 -0.15749
|
|
137 9D+2 0.01470 0.00000 0.19526 -0.09409 0.00000
|
|
138 9D-2 -0.20660 0.23601 0.08662 0.17976 0.25981
|
|
139 10F 0 -0.01578 0.01157 0.00105 0.00218 0.00855
|
|
140 10F+1 -0.00887 0.00709 -0.01585 -0.01259 0.02394
|
|
141 10F-1 0.00709 -0.00709 -0.00003 0.02025 -0.02394
|
|
142 10F+2 -0.00100 0.00000 0.02301 -0.01109 0.00000
|
|
143 10F-2 -0.02343 0.02431 0.00000 0.00000 0.03565
|
|
144 10F+3 0.01308 -0.00915 -0.01400 -0.00723 -0.01382
|
|
145 10F-3 0.00915 -0.00915 0.00307 -0.01545 -0.01382
|
|
146 5 H 1S -0.00403 0.00282 0.00000 0.00000 0.03038
|
|
147 2S 0.04394 -0.13585 0.00000 0.00000 0.74853
|
|
148 3S -7.80972 -7.56112 0.00000 0.00000 -3.31083
|
|
149 4S -1.51757 -1.67314 0.00000 0.00000 0.66797
|
|
150 5PX 0.01585 0.02016 0.00819 -0.01202 0.04501
|
|
151 5PY 0.00810 -0.02016 0.01451 0.00108 -0.04501
|
|
152 5PZ 0.01585 0.02016 0.00631 0.01310 0.01775
|
|
153 6PX -0.13109 -0.20028 -0.06050 0.08879 -0.24386
|
|
154 6PY 0.01765 0.20028 -0.10714 -0.00800 0.24386
|
|
155 6PZ -0.13109 -0.20028 -0.04664 -0.09679 -0.09850
|
|
156 7PX -2.23251 -2.11391 1.24537 -1.82755 -0.60210
|
|
157 7PY 2.45193 2.11391 2.20539 0.16475 0.60210
|
|
158 7PZ -2.23251 -2.11391 0.96002 1.99230 -0.99823
|
|
159 8D 0 0.00018 0.00000 -0.00848 -0.01760 -0.00350
|
|
160 8D+1 0.01543 0.00733 -0.02144 -0.00160 -0.00220
|
|
161 8D-1 -0.00779 -0.00733 -0.01211 0.01777 0.00220
|
|
162 8D+2 0.00031 0.00000 -0.01760 0.00848 0.00000
|
|
163 8D-2 -0.00779 -0.00733 -0.00933 -0.01937 -0.01408
|
|
164 9D 0 -0.00849 0.00000 0.09409 0.19526 -0.00888
|
|
165 9D+1 -0.28449 -0.23601 0.19898 0.01486 -0.15749
|
|
166 9D-1 0.20660 0.23601 0.11237 -0.16489 0.15749
|
|
167 9D+2 -0.01470 0.00000 0.19526 -0.09409 0.00000
|
|
168 9D-2 0.20660 0.23601 0.08662 0.17976 0.25981
|
|
169 10F 0 0.01578 0.01157 0.00105 0.00218 0.00855
|
|
170 10F+1 -0.00887 -0.00709 0.01585 0.01259 -0.02394
|
|
171 10F-1 0.00709 0.00709 0.00003 -0.02025 0.02394
|
|
172 10F+2 0.00100 0.00000 0.02301 -0.01109 0.00000
|
|
173 10F-2 0.02343 0.02431 0.00000 0.00000 0.03565
|
|
174 10F+3 0.01308 0.00915 0.01400 0.00723 0.01382
|
|
175 10F-3 0.00915 0.00915 -0.00307 0.01545 0.01382
|
|
36 37 38 39 40
|
|
(T2)--V (T2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.49191 1.49191 1.52908 1.92308 1.92308
|
|
1 1 C 1S 0.00000 0.00000 0.01734 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.06800 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.51235 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 13.62185 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 9.29974 0.00000 0.00000
|
|
6 6PX 0.00000 0.12473 0.00000 0.00000 0.00000
|
|
7 6PY 0.12473 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.55279 0.00000 0.00000 0.00000
|
|
10 7PY -0.55279 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -2.95995 0.00000 0.00000 0.00000
|
|
13 8PY -2.95995 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.45784 0.00000 0.00000 0.00000
|
|
16 9PY 0.45784 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00511 0.01371
|
|
19 10D+1 -0.00194 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00194 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.01371 -0.00511
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.23557 -0.63206
|
|
24 11D+1 -0.99334 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.99334 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.63206 0.23557
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.79373 2.12971
|
|
29 12D+1 -0.33296 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.33296 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 2.12971 -0.79373
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.04233 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.04233 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.08765 0.00000 0.00000
|
|
38 13F+3 0.00000 0.05464 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.05464 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.02297 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.02297 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 1.41931 0.00000 0.00000
|
|
45 14F+3 0.00000 0.02966 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.02966 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.11073 -0.01126 -0.03021
|
|
48 15G+1 -0.00450 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00450 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.04680 -0.01744
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.01190 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.01190 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.09359 0.01332 0.03575
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.03038 -0.03038 0.07069 0.00000 0.00000
|
|
57 2S -0.74853 -0.74853 0.05081 0.00000 0.00000
|
|
58 3S 3.31083 3.31083 -5.79177 0.00000 0.00000
|
|
59 4S -0.66797 -0.66797 -0.67275 0.00000 0.00000
|
|
60 5PX 0.04501 0.01775 -0.04533 0.02955 -0.03577
|
|
61 5PY 0.01775 0.04501 -0.04533 -0.04576 -0.00771
|
|
62 5PZ 0.04501 0.04501 -0.04533 0.01620 0.04348
|
|
63 6PX -0.24386 -0.09850 0.46449 -0.19565 0.23684
|
|
64 6PY -0.09850 -0.24386 0.46449 0.30293 0.05102
|
|
65 6PZ -0.24386 -0.24386 0.46449 -0.10728 -0.28786
|
|
66 7PX -0.60210 -0.99823 0.93594 -0.33270 0.40273
|
|
67 7PY -0.99823 -0.60210 0.93594 0.51512 0.08676
|
|
68 7PZ -0.60210 -0.60210 0.93594 -0.18243 -0.48949
|
|
69 8D 0 -0.00175 -0.00175 0.00000 -0.00735 -0.01971
|
|
70 8D+1 -0.01408 0.00220 -0.01169 -0.01185 -0.00200
|
|
71 8D-1 0.00220 -0.01408 -0.01169 0.00765 -0.00926
|
|
72 8D+2 -0.00303 0.00303 0.00000 -0.01971 0.00735
|
|
73 8D-2 0.00220 0.00220 -0.01169 0.00420 0.01126
|
|
74 9D 0 -0.00444 -0.00444 0.00000 0.06387 0.17136
|
|
75 9D+1 0.25981 0.15749 -0.14354 0.10271 0.01730
|
|
76 9D-1 0.15749 0.25981 -0.14354 -0.06634 0.08030
|
|
77 9D+2 -0.00769 0.00769 0.00000 0.17136 -0.06387
|
|
78 9D-2 0.15749 0.15749 -0.14354 -0.03637 -0.09760
|
|
79 10F 0 0.02559 0.02559 -0.00976 0.00203 0.00545
|
|
80 10F+1 -0.00740 -0.00523 0.00598 0.00195 0.00623
|
|
81 10F-1 -0.00523 -0.00740 0.00598 0.00260 0.00598
|
|
82 10F+2 0.01046 -0.01046 0.00000 0.00648 -0.00242
|
|
83 10F-2 -0.03565 -0.03565 0.00843 0.00000 0.00000
|
|
84 10F+3 0.02664 0.00676 -0.00772 0.00619 -0.00084
|
|
85 10F-3 -0.00676 -0.02664 0.00772 0.00523 -0.00341
|
|
86 3 H 1S 0.03038 0.03038 0.07069 0.00000 0.00000
|
|
87 2S 0.74853 0.74853 0.05081 0.00000 0.00000
|
|
88 3S -3.31083 -3.31083 -5.79177 0.00000 0.00000
|
|
89 4S 0.66797 0.66797 -0.67275 0.00000 0.00000
|
|
90 5PX 0.04501 0.01775 0.04533 -0.02955 0.03577
|
|
91 5PY 0.01775 0.04501 0.04533 0.04576 0.00771
|
|
92 5PZ -0.04501 -0.04501 -0.04533 0.01620 0.04348
|
|
93 6PX -0.24386 -0.09850 -0.46449 0.19565 -0.23684
|
|
94 6PY -0.09850 -0.24386 -0.46449 -0.30293 -0.05102
|
|
95 6PZ 0.24386 0.24386 0.46449 -0.10728 -0.28786
|
|
96 7PX -0.60210 -0.99823 -0.93594 0.33270 -0.40273
|
|
97 7PY -0.99823 -0.60210 -0.93594 -0.51512 -0.08676
|
|
98 7PZ 0.60210 0.60210 0.93594 -0.18243 -0.48949
|
|
99 8D 0 0.00175 0.00175 0.00000 -0.00735 -0.01971
|
|
100 8D+1 -0.01408 0.00220 0.01169 0.01185 0.00200
|
|
101 8D-1 0.00220 -0.01408 0.01169 -0.00765 0.00926
|
|
102 8D+2 0.00303 -0.00303 0.00000 -0.01971 0.00735
|
|
103 8D-2 -0.00220 -0.00220 -0.01169 0.00420 0.01126
|
|
104 9D 0 0.00444 0.00444 0.00000 0.06387 0.17136
|
|
105 9D+1 0.25981 0.15749 0.14354 -0.10271 -0.01730
|
|
106 9D-1 0.15749 0.25981 0.14354 0.06634 -0.08030
|
|
107 9D+2 0.00769 -0.00769 0.00000 0.17136 -0.06387
|
|
108 9D-2 -0.15749 -0.15749 -0.14354 -0.03637 -0.09760
|
|
109 10F 0 -0.02559 -0.02559 -0.00976 0.00203 0.00545
|
|
110 10F+1 -0.00740 -0.00523 -0.00598 -0.00195 -0.00623
|
|
111 10F-1 -0.00523 -0.00740 -0.00598 -0.00260 -0.00598
|
|
112 10F+2 -0.01046 0.01046 0.00000 0.00648 -0.00242
|
|
113 10F-2 0.03565 0.03565 0.00843 0.00000 0.00000
|
|
114 10F+3 0.02664 0.00676 0.00772 -0.00619 0.00084
|
|
115 10F-3 -0.00676 -0.02664 -0.00772 -0.00523 0.00341
|
|
116 4 H 1S 0.03038 -0.03038 0.07069 0.00000 0.00000
|
|
117 2S 0.74853 -0.74853 0.05081 0.00000 0.00000
|
|
118 3S -3.31083 3.31083 -5.79177 0.00000 0.00000
|
|
119 4S 0.66797 -0.66797 -0.67275 0.00000 0.00000
|
|
120 5PX -0.04501 0.01775 -0.04533 0.02955 -0.03577
|
|
121 5PY 0.01775 -0.04501 0.04533 0.04576 0.00771
|
|
122 5PZ 0.04501 -0.04501 0.04533 -0.01620 -0.04348
|
|
123 6PX 0.24386 -0.09850 0.46449 -0.19565 0.23684
|
|
124 6PY -0.09850 0.24386 -0.46449 -0.30293 -0.05102
|
|
125 6PZ -0.24386 0.24386 -0.46449 0.10728 0.28786
|
|
126 7PX 0.60210 -0.99823 0.93594 -0.33270 0.40273
|
|
127 7PY -0.99823 0.60210 -0.93594 -0.51512 -0.08676
|
|
128 7PZ -0.60210 0.60210 -0.93594 0.18243 0.48949
|
|
129 8D 0 0.00175 -0.00175 0.00000 -0.00735 -0.01971
|
|
130 8D+1 -0.01408 -0.00220 0.01169 0.01185 0.00200
|
|
131 8D-1 -0.00220 -0.01408 -0.01169 0.00765 -0.00926
|
|
132 8D+2 0.00303 0.00303 0.00000 -0.01971 0.00735
|
|
133 8D-2 0.00220 -0.00220 0.01169 -0.00420 -0.01126
|
|
134 9D 0 0.00444 -0.00444 0.00000 0.06387 0.17136
|
|
135 9D+1 0.25981 -0.15749 0.14354 -0.10271 -0.01730
|
|
136 9D-1 -0.15749 0.25981 -0.14354 -0.06634 0.08030
|
|
137 9D+2 0.00769 0.00769 0.00000 0.17136 -0.06387
|
|
138 9D-2 0.15749 -0.15749 0.14354 0.03637 0.09760
|
|
139 10F 0 0.02559 -0.02559 0.00976 -0.00203 -0.00545
|
|
140 10F+1 0.00740 -0.00523 0.00598 0.00195 0.00623
|
|
141 10F-1 -0.00523 0.00740 -0.00598 -0.00260 -0.00598
|
|
142 10F+2 0.01046 0.01046 0.00000 -0.00648 0.00242
|
|
143 10F-2 0.03565 -0.03565 0.00843 0.00000 0.00000
|
|
144 10F+3 -0.02664 0.00676 -0.00772 0.00619 -0.00084
|
|
145 10F-3 -0.00676 0.02664 -0.00772 -0.00523 0.00341
|
|
146 5 H 1S -0.03038 0.03038 0.07069 0.00000 0.00000
|
|
147 2S -0.74853 0.74853 0.05081 0.00000 0.00000
|
|
148 3S 3.31083 -3.31083 -5.79177 0.00000 0.00000
|
|
149 4S -0.66797 0.66797 -0.67275 0.00000 0.00000
|
|
150 5PX -0.04501 0.01775 0.04533 -0.02955 0.03577
|
|
151 5PY 0.01775 -0.04501 -0.04533 -0.04576 -0.00771
|
|
152 5PZ -0.04501 0.04501 0.04533 -0.01620 -0.04348
|
|
153 6PX 0.24386 -0.09850 -0.46449 0.19565 -0.23684
|
|
154 6PY -0.09850 0.24386 0.46449 0.30293 0.05102
|
|
155 6PZ 0.24386 -0.24386 -0.46449 0.10728 0.28786
|
|
156 7PX 0.60210 -0.99823 -0.93594 0.33270 -0.40273
|
|
157 7PY -0.99823 0.60210 0.93594 0.51512 0.08676
|
|
158 7PZ 0.60210 -0.60210 -0.93594 0.18243 0.48949
|
|
159 8D 0 -0.00175 0.00175 0.00000 -0.00735 -0.01971
|
|
160 8D+1 -0.01408 -0.00220 -0.01169 -0.01185 -0.00200
|
|
161 8D-1 -0.00220 -0.01408 0.01169 -0.00765 0.00926
|
|
162 8D+2 -0.00303 -0.00303 0.00000 -0.01971 0.00735
|
|
163 8D-2 -0.00220 0.00220 0.01169 -0.00420 -0.01126
|
|
164 9D 0 -0.00444 0.00444 0.00000 0.06387 0.17136
|
|
165 9D+1 0.25981 -0.15749 -0.14354 0.10271 0.01730
|
|
166 9D-1 -0.15749 0.25981 0.14354 0.06634 -0.08030
|
|
167 9D+2 -0.00769 -0.00769 0.00000 0.17136 -0.06387
|
|
168 9D-2 -0.15749 0.15749 0.14354 0.03637 0.09760
|
|
169 10F 0 -0.02559 0.02559 0.00976 -0.00203 -0.00545
|
|
170 10F+1 0.00740 -0.00523 -0.00598 -0.00195 -0.00623
|
|
171 10F-1 -0.00523 0.00740 0.00598 0.00260 0.00598
|
|
172 10F+2 -0.01046 -0.01046 0.00000 -0.00648 0.00242
|
|
173 10F-2 -0.03565 0.03565 0.00843 0.00000 0.00000
|
|
174 10F+3 -0.02664 0.00676 0.00772 -0.00619 0.00084
|
|
175 10F-3 -0.00676 0.02664 0.00772 0.00523 -0.00341
|
|
41 42 43 44 45
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 1.95286 1.95286 1.95286 2.04439 2.04439
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.18565 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.18565 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.18565 0.00000 0.00000 0.00000
|
|
9 7PX -1.20538 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -1.20538 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.20538 0.00000 0.00000 0.00000
|
|
12 8PX 12.27920 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 12.27920 0.00000 0.00000
|
|
14 8PZ 0.00000 12.27920 0.00000 0.00000 0.00000
|
|
15 9PX 2.53033 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 2.53033 0.00000 0.00000
|
|
17 9PZ 0.00000 2.53033 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.12907 0.00000 0.00000
|
|
20 10D-1 -0.12907 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.12907 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.82562 0.00000 0.00000
|
|
25 11D-1 0.82562 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.82562 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 3.89519 0.00000 0.00000
|
|
30 12D-1 3.89519 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 3.89519 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.01786 0.00000 0.00000 0.00000
|
|
34 13F+1 0.01094 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.01094 0.00000 -0.01595
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.02018 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.01412 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.01412 0.00000 0.01236
|
|
40 14F 0 0.00000 -0.77488 0.00000 0.00000 0.00000
|
|
41 14F+1 0.47452 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.47452 0.00000 1.71141
|
|
43 14F+2 0.00000 0.00000 0.00000 2.16478 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.61260 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.61260 0.00000 -1.32565
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.07466 0.00000 0.21407
|
|
49 15G-1 -0.07466 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.21118 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.19754 0.00000 -0.08091
|
|
53 15G-3 0.19754 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.22885 0.00000
|
|
56 2 H 1S 0.05197 0.05197 0.05197 0.00000 0.00000
|
|
57 2S -0.44552 -0.44552 -0.44552 0.00000 0.00000
|
|
58 3S -7.45007 -7.45007 -7.45007 0.00000 0.00000
|
|
59 4S -0.54375 -0.54375 -0.54375 0.00000 0.00000
|
|
60 5PX -0.04066 -0.02534 -0.02534 0.01077 -0.01077
|
|
61 5PY -0.02534 -0.02534 -0.04066 -0.01077 0.00000
|
|
62 5PZ -0.02534 -0.04066 -0.02534 0.00000 0.01077
|
|
63 6PX 0.54418 0.41474 0.41474 -0.09984 0.09984
|
|
64 6PY 0.41474 0.41474 0.54418 0.09984 0.00000
|
|
65 6PZ 0.41474 0.54418 0.41474 0.00000 -0.09984
|
|
66 7PX 0.87591 1.54290 1.54290 -0.74800 0.74800
|
|
67 7PY 1.54290 1.54290 0.87591 0.74800 0.00000
|
|
68 7PZ 1.54290 0.87591 1.54290 0.00000 -0.74800
|
|
69 8D 0 -0.00052 0.00103 -0.00052 0.00000 0.00318
|
|
70 8D+1 -0.01772 -0.01772 -0.02118 -0.00546 0.00000
|
|
71 8D-1 -0.02118 -0.01772 -0.01772 0.00546 -0.00546
|
|
72 8D+2 0.00089 0.00000 -0.00089 0.00367 -0.00184
|
|
73 8D-2 -0.01772 -0.02118 -0.01772 0.00000 0.00546
|
|
74 9D 0 -0.04335 0.08670 -0.04335 0.00000 0.37590
|
|
75 9D+1 -0.10102 -0.10102 -0.11799 0.25543 0.00000
|
|
76 9D-1 -0.11799 -0.10102 -0.10102 -0.25543 0.25543
|
|
77 9D+2 0.07508 0.00000 -0.07508 0.43405 -0.21703
|
|
78 9D-2 -0.10102 -0.11799 -0.10102 0.00000 -0.25543
|
|
79 10F 0 0.01062 -0.01516 0.01062 0.00000 -0.03254
|
|
80 10F+1 0.00928 -0.01841 0.00540 -0.00292 -0.04278
|
|
81 10F-1 0.00540 -0.01841 0.00928 0.00292 -0.04973
|
|
82 10F+2 -0.01506 0.00000 0.01506 -0.06291 0.02890
|
|
83 10F-2 -0.00120 -0.00120 -0.00120 0.00000 0.00000
|
|
84 10F+3 -0.01199 -0.00082 0.01762 -0.04343 0.00803
|
|
85 10F-3 -0.01762 0.00082 0.01199 -0.04343 0.03852
|
|
86 3 H 1S -0.05197 0.05197 -0.05197 0.00000 0.00000
|
|
87 2S 0.44552 -0.44552 0.44552 0.00000 0.00000
|
|
88 3S 7.45007 -7.45007 7.45007 0.00000 0.00000
|
|
89 4S 0.54375 -0.54375 0.54375 0.00000 0.00000
|
|
90 5PX -0.04066 0.02534 -0.02534 -0.01077 -0.01077
|
|
91 5PY -0.02534 0.02534 -0.04066 0.01077 0.00000
|
|
92 5PZ 0.02534 -0.04066 0.02534 0.00000 -0.01077
|
|
93 6PX 0.54418 -0.41474 0.41474 0.09984 0.09984
|
|
94 6PY 0.41474 -0.41474 0.54418 -0.09984 0.00000
|
|
95 6PZ -0.41474 0.54418 -0.41474 0.00000 0.09984
|
|
96 7PX 0.87591 -1.54290 1.54290 0.74800 0.74800
|
|
97 7PY 1.54290 -1.54290 0.87591 -0.74800 0.00000
|
|
98 7PZ -1.54290 0.87591 -1.54290 0.00000 0.74800
|
|
99 8D 0 0.00052 0.00103 0.00052 0.00000 -0.00318
|
|
100 8D+1 -0.01772 0.01772 -0.02118 0.00546 0.00000
|
|
101 8D-1 -0.02118 0.01772 -0.01772 -0.00546 -0.00546
|
|
102 8D+2 -0.00089 0.00000 0.00089 0.00367 0.00184
|
|
103 8D-2 0.01772 -0.02118 0.01772 0.00000 -0.00546
|
|
104 9D 0 0.04335 0.08670 0.04335 0.00000 -0.37590
|
|
105 9D+1 -0.10102 0.10102 -0.11799 -0.25543 0.00000
|
|
106 9D-1 -0.11799 0.10102 -0.10102 0.25543 0.25543
|
|
107 9D+2 -0.07508 0.00000 0.07508 0.43405 0.21703
|
|
108 9D-2 0.10102 -0.11799 0.10102 0.00000 0.25543
|
|
109 10F 0 -0.01062 -0.01516 -0.01062 0.00000 0.03254
|
|
110 10F+1 0.00928 0.01841 0.00540 0.00292 -0.04278
|
|
111 10F-1 0.00540 0.01841 0.00928 -0.00292 -0.04973
|
|
112 10F+2 0.01506 0.00000 -0.01506 -0.06291 -0.02890
|
|
113 10F-2 0.00120 -0.00120 0.00120 0.00000 0.00000
|
|
114 10F+3 -0.01199 0.00082 0.01762 0.04343 0.00803
|
|
115 10F-3 -0.01762 -0.00082 0.01199 0.04343 0.03852
|
|
116 4 H 1S 0.05197 -0.05197 -0.05197 0.00000 0.00000
|
|
117 2S -0.44552 0.44552 0.44552 0.00000 0.00000
|
|
118 3S -7.45007 7.45007 7.45007 0.00000 0.00000
|
|
119 4S -0.54375 0.54375 0.54375 0.00000 0.00000
|
|
120 5PX -0.04066 0.02534 0.02534 -0.01077 0.01077
|
|
121 5PY 0.02534 -0.02534 -0.04066 -0.01077 0.00000
|
|
122 5PZ 0.02534 -0.04066 -0.02534 0.00000 0.01077
|
|
123 6PX 0.54418 -0.41474 -0.41474 0.09984 -0.09984
|
|
124 6PY -0.41474 0.41474 0.54418 0.09984 0.00000
|
|
125 6PZ -0.41474 0.54418 0.41474 0.00000 -0.09984
|
|
126 7PX 0.87591 -1.54290 -1.54290 0.74800 -0.74800
|
|
127 7PY -1.54290 1.54290 0.87591 0.74800 0.00000
|
|
128 7PZ -1.54290 0.87591 1.54290 0.00000 -0.74800
|
|
129 8D 0 -0.00052 -0.00103 0.00052 0.00000 -0.00318
|
|
130 8D+1 0.01772 -0.01772 -0.02118 -0.00546 0.00000
|
|
131 8D-1 -0.02118 0.01772 0.01772 -0.00546 0.00546
|
|
132 8D+2 0.00089 0.00000 0.00089 -0.00367 0.00184
|
|
133 8D-2 0.01772 -0.02118 -0.01772 0.00000 0.00546
|
|
134 9D 0 -0.04335 -0.08670 0.04335 0.00000 -0.37590
|
|
135 9D+1 0.10102 -0.10102 -0.11799 0.25543 0.00000
|
|
136 9D-1 -0.11799 0.10102 0.10102 0.25543 -0.25543
|
|
137 9D+2 0.07508 0.00000 0.07508 -0.43405 0.21703
|
|
138 9D-2 0.10102 -0.11799 -0.10102 0.00000 -0.25543
|
|
139 10F 0 -0.01062 -0.01516 0.01062 0.00000 -0.03254
|
|
140 10F+1 0.00928 0.01841 -0.00540 0.00292 0.04278
|
|
141 10F-1 -0.00540 -0.01841 0.00928 0.00292 -0.04973
|
|
142 10F+2 0.01506 0.00000 0.01506 -0.06291 0.02890
|
|
143 10F-2 -0.00120 0.00120 0.00120 0.00000 0.00000
|
|
144 10F+3 -0.01199 0.00082 -0.01762 0.04343 -0.00803
|
|
145 10F-3 0.01762 0.00082 0.01199 -0.04343 0.03852
|
|
146 5 H 1S -0.05197 -0.05197 0.05197 0.00000 0.00000
|
|
147 2S 0.44552 0.44552 -0.44552 0.00000 0.00000
|
|
148 3S 7.45007 7.45007 -7.45007 0.00000 0.00000
|
|
149 4S 0.54375 0.54375 -0.54375 0.00000 0.00000
|
|
150 5PX -0.04066 -0.02534 0.02534 0.01077 0.01077
|
|
151 5PY 0.02534 0.02534 -0.04066 0.01077 0.00000
|
|
152 5PZ -0.02534 -0.04066 0.02534 0.00000 -0.01077
|
|
153 6PX 0.54418 0.41474 -0.41474 -0.09984 -0.09984
|
|
154 6PY -0.41474 -0.41474 0.54418 -0.09984 0.00000
|
|
155 6PZ 0.41474 0.54418 -0.41474 0.00000 0.09984
|
|
156 7PX 0.87591 1.54290 -1.54290 -0.74800 -0.74800
|
|
157 7PY -1.54290 -1.54290 0.87591 -0.74800 0.00000
|
|
158 7PZ 1.54290 0.87591 -1.54290 0.00000 0.74800
|
|
159 8D 0 0.00052 -0.00103 -0.00052 0.00000 0.00318
|
|
160 8D+1 0.01772 0.01772 -0.02118 0.00546 0.00000
|
|
161 8D-1 -0.02118 -0.01772 0.01772 0.00546 0.00546
|
|
162 8D+2 -0.00089 0.00000 -0.00089 -0.00367 -0.00184
|
|
163 8D-2 -0.01772 -0.02118 0.01772 0.00000 -0.00546
|
|
164 9D 0 0.04335 -0.08670 -0.04335 0.00000 0.37590
|
|
165 9D+1 0.10102 0.10102 -0.11799 -0.25543 0.00000
|
|
166 9D-1 -0.11799 -0.10102 0.10102 -0.25543 -0.25543
|
|
167 9D+2 -0.07508 0.00000 -0.07508 -0.43405 -0.21703
|
|
168 9D-2 -0.10102 -0.11799 0.10102 0.00000 0.25543
|
|
169 10F 0 0.01062 -0.01516 -0.01062 0.00000 0.03254
|
|
170 10F+1 0.00928 -0.01841 -0.00540 -0.00292 0.04278
|
|
171 10F-1 -0.00540 0.01841 0.00928 -0.00292 -0.04973
|
|
172 10F+2 -0.01506 0.00000 -0.01506 -0.06291 -0.02890
|
|
173 10F-2 0.00120 0.00120 -0.00120 0.00000 0.00000
|
|
174 10F+3 -0.01199 -0.00082 -0.01762 -0.04343 -0.00803
|
|
175 10F-3 0.01762 -0.00082 0.01199 0.04343 0.03852
|
|
46 47 48 49 50
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 2.04439 2.15892 2.15892 2.15892 2.33686
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.11122
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.22522
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.63021
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 10.97422
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.42623
|
|
6 6PX 0.00000 -0.11741 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.11741 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.11741 0.00000 0.00000
|
|
9 7PX 0.00000 -0.14227 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.14227 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.14227 0.00000 0.00000
|
|
12 8PX 0.00000 5.95345 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 5.95345 0.00000
|
|
14 8PZ 0.00000 0.00000 5.95345 0.00000 0.00000
|
|
15 9PX 0.00000 0.88356 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.88356 0.00000
|
|
17 9PZ 0.00000 0.00000 0.88356 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.06393 0.00000
|
|
20 10D-1 0.00000 0.06393 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.06393 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.37899 0.00000
|
|
25 11D-1 0.00000 0.37899 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.37899 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.08565 0.00000
|
|
30 12D-1 0.00000 -1.08565 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -1.08565 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.09466 0.00000 0.00000
|
|
34 13F+1 -0.01595 0.05797 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.05797 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.22504
|
|
38 13F+3 -0.01236 -0.07484 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.07484 0.00000
|
|
40 14F 0 0.00000 0.00000 1.34937 0.00000 0.00000
|
|
41 14F+1 1.71141 -0.82632 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.82632 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -1.56864
|
|
45 14F+3 1.32565 1.06677 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -1.06677 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.07443
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.03303 0.00000
|
|
49 15G-1 0.21407 -0.03303 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.09342 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.08738 0.00000
|
|
53 15G-3 0.08091 0.08738 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.06291
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.01122 -0.01122 -0.01122 -0.00676
|
|
57 2S 0.00000 0.45527 0.45527 0.45527 1.18908
|
|
58 3S 0.00000 -2.81894 -2.81894 -2.81894 -3.90063
|
|
59 4S 0.00000 -0.42513 -0.42513 -0.42513 -0.24927
|
|
60 5PX 0.00000 0.01553 -0.01365 -0.01365 -0.04210
|
|
61 5PY -0.01077 -0.01365 -0.01365 0.01553 -0.04210
|
|
62 5PZ 0.01077 -0.01365 0.01553 -0.01365 -0.04210
|
|
63 6PX 0.00000 -0.17057 -0.00042 -0.00042 0.05339
|
|
64 6PY 0.09984 -0.00042 -0.00042 -0.17057 0.05339
|
|
65 6PZ -0.09984 -0.00042 -0.17057 -0.00042 0.05339
|
|
66 7PX 0.00000 0.19621 1.47015 1.47015 1.06935
|
|
67 7PY 0.74800 1.47015 1.47015 0.19621 1.06935
|
|
68 7PZ -0.74800 1.47015 0.19621 1.47015 1.06935
|
|
69 8D 0 0.00318 0.01326 -0.02651 0.01326 0.00000
|
|
70 8D+1 -0.00546 0.01228 0.01228 0.00116 0.01249
|
|
71 8D-1 0.00000 0.00116 0.01228 0.01228 0.01249
|
|
72 8D+2 0.00184 -0.02296 0.00000 0.02296 0.00000
|
|
73 8D-2 0.00546 0.01228 0.00116 0.01228 0.01249
|
|
74 9D 0 0.37590 -0.19534 0.39067 -0.19534 0.00000
|
|
75 9D+1 0.25543 -0.12008 -0.12008 -0.27144 -0.23061
|
|
76 9D-1 0.00000 -0.27144 -0.12008 -0.12008 -0.23061
|
|
77 9D+2 0.21703 0.33833 0.00000 -0.33833 0.00000
|
|
78 9D-2 -0.25543 -0.12008 -0.27144 -0.12008 -0.23061
|
|
79 10F 0 -0.03254 -0.01897 -0.00909 -0.01897 -0.02308
|
|
80 10F+1 -0.04973 0.00557 -0.01676 0.03999 0.01414
|
|
81 10F-1 -0.04278 0.03999 -0.01676 0.00557 0.01414
|
|
82 10F+2 -0.02890 -0.03589 0.00000 0.03589 0.00000
|
|
83 10F-2 0.00000 0.01993 0.01993 0.01993 0.02917
|
|
84 10F+3 -0.03852 -0.00719 -0.03697 0.00698 -0.01825
|
|
85 10F-3 -0.00803 -0.00698 0.03697 0.00719 0.01825
|
|
86 3 H 1S 0.00000 0.01122 -0.01122 0.01122 -0.00676
|
|
87 2S 0.00000 -0.45527 0.45527 -0.45527 1.18908
|
|
88 3S 0.00000 2.81894 -2.81894 2.81894 -3.90063
|
|
89 4S 0.00000 0.42513 -0.42513 0.42513 -0.24927
|
|
90 5PX 0.00000 0.01553 0.01365 -0.01365 0.04210
|
|
91 5PY -0.01077 -0.01365 0.01365 0.01553 0.04210
|
|
92 5PZ -0.01077 0.01365 0.01553 0.01365 -0.04210
|
|
93 6PX 0.00000 -0.17057 0.00042 -0.00042 -0.05339
|
|
94 6PY 0.09984 -0.00042 0.00042 -0.17057 -0.05339
|
|
95 6PZ 0.09984 0.00042 -0.17057 0.00042 0.05339
|
|
96 7PX 0.00000 0.19621 -1.47015 1.47015 -1.06935
|
|
97 7PY 0.74800 1.47015 -1.47015 0.19621 -1.06935
|
|
98 7PZ 0.74800 -1.47015 0.19621 -1.47015 1.06935
|
|
99 8D 0 -0.00318 -0.01326 -0.02651 -0.01326 0.00000
|
|
100 8D+1 -0.00546 0.01228 -0.01228 0.00116 -0.01249
|
|
101 8D-1 0.00000 0.00116 -0.01228 0.01228 -0.01249
|
|
102 8D+2 -0.00184 0.02296 0.00000 -0.02296 0.00000
|
|
103 8D-2 -0.00546 -0.01228 0.00116 -0.01228 0.01249
|
|
104 9D 0 -0.37590 0.19534 0.39067 0.19534 0.00000
|
|
105 9D+1 0.25543 -0.12008 0.12008 -0.27144 0.23061
|
|
106 9D-1 0.00000 -0.27144 0.12008 -0.12008 0.23061
|
|
107 9D+2 -0.21703 -0.33833 0.00000 0.33833 0.00000
|
|
108 9D-2 0.25543 0.12008 -0.27144 0.12008 -0.23061
|
|
109 10F 0 0.03254 0.01897 -0.00909 0.01897 -0.02308
|
|
110 10F+1 -0.04973 0.00557 0.01676 0.03999 -0.01414
|
|
111 10F-1 -0.04278 0.03999 0.01676 0.00557 -0.01414
|
|
112 10F+2 0.02890 0.03589 0.00000 -0.03589 0.00000
|
|
113 10F-2 0.00000 -0.01993 0.01993 -0.01993 0.02917
|
|
114 10F+3 -0.03852 -0.00719 0.03697 0.00698 0.01825
|
|
115 10F-3 -0.00803 -0.00698 -0.03697 0.00719 -0.01825
|
|
116 4 H 1S 0.00000 -0.01122 0.01122 0.01122 -0.00676
|
|
117 2S 0.00000 0.45527 -0.45527 -0.45527 1.18908
|
|
118 3S 0.00000 -2.81894 2.81894 2.81894 -3.90063
|
|
119 4S 0.00000 -0.42513 0.42513 0.42513 -0.24927
|
|
120 5PX 0.00000 0.01553 0.01365 0.01365 -0.04210
|
|
121 5PY 0.01077 0.01365 -0.01365 0.01553 0.04210
|
|
122 5PZ -0.01077 0.01365 0.01553 -0.01365 0.04210
|
|
123 6PX 0.00000 -0.17057 0.00042 0.00042 0.05339
|
|
124 6PY -0.09984 0.00042 -0.00042 -0.17057 -0.05339
|
|
125 6PZ 0.09984 0.00042 -0.17057 -0.00042 -0.05339
|
|
126 7PX 0.00000 0.19621 -1.47015 -1.47015 1.06935
|
|
127 7PY -0.74800 -1.47015 1.47015 0.19621 -1.06935
|
|
128 7PZ 0.74800 -1.47015 0.19621 1.47015 -1.06935
|
|
129 8D 0 0.00318 0.01326 0.02651 -0.01326 0.00000
|
|
130 8D+1 0.00546 -0.01228 0.01228 0.00116 -0.01249
|
|
131 8D-1 0.00000 0.00116 -0.01228 -0.01228 0.01249
|
|
132 8D+2 0.00184 -0.02296 0.00000 -0.02296 0.00000
|
|
133 8D-2 -0.00546 -0.01228 0.00116 0.01228 -0.01249
|
|
134 9D 0 0.37590 -0.19534 -0.39067 0.19534 0.00000
|
|
135 9D+1 -0.25543 0.12008 -0.12008 -0.27144 0.23061
|
|
136 9D-1 0.00000 -0.27144 0.12008 0.12008 -0.23061
|
|
137 9D+2 0.21703 0.33833 0.00000 0.33833 0.00000
|
|
138 9D-2 0.25543 0.12008 -0.27144 -0.12008 0.23061
|
|
139 10F 0 0.03254 0.01897 -0.00909 -0.01897 0.02308
|
|
140 10F+1 -0.04973 0.00557 0.01676 -0.03999 0.01414
|
|
141 10F-1 0.04278 -0.03999 -0.01676 0.00557 -0.01414
|
|
142 10F+2 0.02890 0.03589 0.00000 0.03589 0.00000
|
|
143 10F-2 0.00000 0.01993 -0.01993 -0.01993 0.02917
|
|
144 10F+3 -0.03852 -0.00719 0.03697 -0.00698 -0.01825
|
|
145 10F-3 0.00803 0.00698 0.03697 0.00719 -0.01825
|
|
146 5 H 1S 0.00000 0.01122 0.01122 -0.01122 -0.00676
|
|
147 2S 0.00000 -0.45527 -0.45527 0.45527 1.18908
|
|
148 3S 0.00000 2.81894 2.81894 -2.81894 -3.90063
|
|
149 4S 0.00000 0.42513 0.42513 -0.42513 -0.24927
|
|
150 5PX 0.00000 0.01553 -0.01365 0.01365 0.04210
|
|
151 5PY 0.01077 0.01365 0.01365 0.01553 -0.04210
|
|
152 5PZ 0.01077 -0.01365 0.01553 0.01365 0.04210
|
|
153 6PX 0.00000 -0.17057 -0.00042 0.00042 -0.05339
|
|
154 6PY -0.09984 0.00042 0.00042 -0.17057 0.05339
|
|
155 6PZ -0.09984 -0.00042 -0.17057 0.00042 -0.05339
|
|
156 7PX 0.00000 0.19621 1.47015 -1.47015 -1.06935
|
|
157 7PY -0.74800 -1.47015 -1.47015 0.19621 1.06935
|
|
158 7PZ -0.74800 1.47015 0.19621 -1.47015 -1.06935
|
|
159 8D 0 -0.00318 -0.01326 0.02651 0.01326 0.00000
|
|
160 8D+1 0.00546 -0.01228 -0.01228 0.00116 0.01249
|
|
161 8D-1 0.00000 0.00116 0.01228 -0.01228 -0.01249
|
|
162 8D+2 -0.00184 0.02296 0.00000 0.02296 0.00000
|
|
163 8D-2 0.00546 0.01228 0.00116 -0.01228 -0.01249
|
|
164 9D 0 -0.37590 0.19534 -0.39067 -0.19534 0.00000
|
|
165 9D+1 -0.25543 0.12008 0.12008 -0.27144 -0.23061
|
|
166 9D-1 0.00000 -0.27144 -0.12008 0.12008 0.23061
|
|
167 9D+2 -0.21703 -0.33833 0.00000 -0.33833 0.00000
|
|
168 9D-2 -0.25543 -0.12008 -0.27144 0.12008 0.23061
|
|
169 10F 0 -0.03254 -0.01897 -0.00909 0.01897 0.02308
|
|
170 10F+1 -0.04973 0.00557 -0.01676 -0.03999 -0.01414
|
|
171 10F-1 0.04278 -0.03999 0.01676 0.00557 0.01414
|
|
172 10F+2 -0.02890 -0.03589 0.00000 -0.03589 0.00000
|
|
173 10F-2 0.00000 -0.01993 -0.01993 0.01993 0.02917
|
|
174 10F+3 -0.03852 -0.00719 -0.03697 -0.00698 0.01825
|
|
175 10F-3 0.00803 0.00698 -0.03697 0.00719 0.01825
|
|
51 52 53 54 55
|
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.35421 2.35421 2.35421 2.48207 2.48207
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.02309 -0.00901
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00901 0.02309
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.33155 0.12943
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.12943 -0.33155
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 2.44113 -0.95296
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.95296 2.44113
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.02720 0.00000 0.00000
|
|
35 13F-1 0.00000 0.02720 0.00000 0.00000 0.00000
|
|
36 13F+2 0.03440 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.02107 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.02107 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.36317 0.00000 0.00000
|
|
42 14F-1 0.00000 0.36317 0.00000 0.00000 0.00000
|
|
43 14F+2 0.45937 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.28131 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.28131 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.06641 -0.02593
|
|
48 15G+1 0.00000 0.02072 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.02072 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.04016 -0.10288
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.00783 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00783 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 -0.07858 0.03068
|
|
55 15G-4 0.02215 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX -0.02415 0.02415 0.00000 0.00066 -0.00436
|
|
61 5PY 0.02415 0.00000 0.02415 0.00344 0.00275
|
|
62 5PZ 0.00000 -0.02415 -0.02415 -0.00410 0.00160
|
|
63 6PX 0.19299 -0.19299 0.00000 -0.00813 0.05327
|
|
64 6PY -0.19299 0.00000 -0.19299 -0.04207 -0.03368
|
|
65 6PZ 0.00000 0.19299 0.19299 0.05020 -0.01960
|
|
66 7PX -0.34090 0.34090 0.00000 0.12314 -0.80703
|
|
67 7PY 0.34090 0.00000 0.34090 0.63734 0.51016
|
|
68 7PZ 0.00000 -0.34090 -0.34090 -0.76048 0.29687
|
|
69 8D 0 0.00000 -0.05247 -0.05247 0.03624 -0.01415
|
|
70 8D+1 0.02342 0.00000 0.02342 -0.03990 -0.03194
|
|
71 8D-1 -0.02342 0.02342 0.00000 -0.00771 0.05052
|
|
72 8D+2 -0.06059 0.03029 -0.03029 0.01415 0.03624
|
|
73 8D-2 0.00000 -0.02342 -0.02342 0.04761 -0.01859
|
|
74 9D 0 0.00000 0.48484 0.48484 -0.38578 0.15060
|
|
75 9D+1 -0.16134 0.00000 -0.16134 0.32670 0.26150
|
|
76 9D-1 0.16134 -0.16134 0.00000 0.06312 -0.41368
|
|
77 9D+2 0.55984 -0.27992 0.27992 -0.15060 -0.38578
|
|
78 9D-2 0.00000 0.16134 0.16134 -0.38982 0.15218
|
|
79 10F 0 0.00000 -0.00357 -0.00357 0.01619 -0.00632
|
|
80 10F+1 0.00103 -0.00334 -0.02071 0.00401 -0.01016
|
|
81 10F-1 -0.00103 -0.02071 -0.00334 0.00983 0.00476
|
|
82 10F+2 -0.02620 0.00146 -0.00146 0.00112 0.00286
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.00371 0.00193 -0.01604 -0.00021 0.01387
|
|
85 10F-3 -0.00371 0.01604 -0.00193 0.00955 0.01006
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.02415 0.02415 0.00000 -0.00066 0.00436
|
|
91 5PY -0.02415 0.00000 0.02415 -0.00344 -0.00275
|
|
92 5PZ 0.00000 0.02415 0.02415 -0.00410 0.00160
|
|
93 6PX -0.19299 -0.19299 0.00000 0.00813 -0.05327
|
|
94 6PY 0.19299 0.00000 -0.19299 0.04207 0.03368
|
|
95 6PZ 0.00000 -0.19299 -0.19299 0.05020 -0.01960
|
|
96 7PX 0.34090 0.34090 0.00000 -0.12314 0.80703
|
|
97 7PY -0.34090 0.00000 0.34090 -0.63734 -0.51016
|
|
98 7PZ 0.00000 0.34090 0.34090 -0.76048 0.29687
|
|
99 8D 0 0.00000 0.05247 0.05247 0.03624 -0.01415
|
|
100 8D+1 -0.02342 0.00000 0.02342 0.03990 0.03194
|
|
101 8D-1 0.02342 0.02342 0.00000 0.00771 -0.05052
|
|
102 8D+2 -0.06059 -0.03029 0.03029 0.01415 0.03624
|
|
103 8D-2 0.00000 0.02342 0.02342 0.04761 -0.01859
|
|
104 9D 0 0.00000 -0.48484 -0.48484 -0.38578 0.15060
|
|
105 9D+1 0.16134 0.00000 -0.16134 -0.32670 -0.26150
|
|
106 9D-1 -0.16134 -0.16134 0.00000 -0.06312 0.41368
|
|
107 9D+2 0.55984 0.27992 -0.27992 -0.15060 -0.38578
|
|
108 9D-2 0.00000 -0.16134 -0.16134 -0.38982 0.15218
|
|
109 10F 0 0.00000 0.00357 0.00357 0.01619 -0.00632
|
|
110 10F+1 -0.00103 -0.00334 -0.02071 -0.00401 0.01016
|
|
111 10F-1 0.00103 -0.02071 -0.00334 -0.00983 -0.00476
|
|
112 10F+2 -0.02620 -0.00146 0.00146 0.00112 0.00286
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00371 0.00193 -0.01604 0.00021 -0.01387
|
|
115 10F-3 0.00371 0.01604 -0.00193 -0.00955 -0.01006
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.02415 -0.02415 0.00000 0.00066 -0.00436
|
|
121 5PY 0.02415 0.00000 -0.02415 -0.00344 -0.00275
|
|
122 5PZ 0.00000 -0.02415 0.02415 0.00410 -0.00160
|
|
123 6PX -0.19299 0.19299 0.00000 -0.00813 0.05327
|
|
124 6PY -0.19299 0.00000 0.19299 0.04207 0.03368
|
|
125 6PZ 0.00000 0.19299 -0.19299 -0.05020 0.01960
|
|
126 7PX 0.34090 -0.34090 0.00000 0.12314 -0.80703
|
|
127 7PY 0.34090 0.00000 -0.34090 -0.63734 -0.51016
|
|
128 7PZ 0.00000 -0.34090 0.34090 0.76048 -0.29687
|
|
129 8D 0 0.00000 0.05247 -0.05247 0.03624 -0.01415
|
|
130 8D+1 0.02342 0.00000 -0.02342 0.03990 0.03194
|
|
131 8D-1 0.02342 -0.02342 0.00000 -0.00771 0.05052
|
|
132 8D+2 0.06059 -0.03029 -0.03029 0.01415 0.03624
|
|
133 8D-2 0.00000 -0.02342 0.02342 -0.04761 0.01859
|
|
134 9D 0 0.00000 -0.48484 0.48484 -0.38578 0.15060
|
|
135 9D+1 -0.16134 0.00000 0.16134 -0.32670 -0.26150
|
|
136 9D-1 -0.16134 0.16134 0.00000 0.06312 -0.41368
|
|
137 9D+2 -0.55984 0.27992 0.27992 -0.15060 -0.38578
|
|
138 9D-2 0.00000 0.16134 -0.16134 0.38982 -0.15218
|
|
139 10F 0 0.00000 -0.00357 0.00357 -0.01619 0.00632
|
|
140 10F+1 -0.00103 0.00334 -0.02071 0.00401 -0.01016
|
|
141 10F-1 -0.00103 -0.02071 0.00334 -0.00983 -0.00476
|
|
142 10F+2 -0.02620 0.00146 0.00146 -0.00112 -0.00286
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00371 -0.00193 -0.01604 -0.00021 0.01387
|
|
145 10F-3 -0.00371 0.01604 0.00193 -0.00955 -0.01006
|
|
146 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 5PX -0.02415 -0.02415 0.00000 -0.00066 0.00436
|
|
151 5PY -0.02415 0.00000 -0.02415 0.00344 0.00275
|
|
152 5PZ 0.00000 0.02415 -0.02415 0.00410 -0.00160
|
|
153 6PX 0.19299 0.19299 0.00000 0.00813 -0.05327
|
|
154 6PY 0.19299 0.00000 0.19299 -0.04207 -0.03368
|
|
155 6PZ 0.00000 -0.19299 0.19299 -0.05020 0.01960
|
|
156 7PX -0.34090 -0.34090 0.00000 -0.12314 0.80703
|
|
157 7PY -0.34090 0.00000 -0.34090 0.63734 0.51016
|
|
158 7PZ 0.00000 0.34090 -0.34090 0.76048 -0.29687
|
|
159 8D 0 0.00000 -0.05247 0.05247 0.03624 -0.01415
|
|
160 8D+1 -0.02342 0.00000 -0.02342 -0.03990 -0.03194
|
|
161 8D-1 -0.02342 -0.02342 0.00000 0.00771 -0.05052
|
|
162 8D+2 0.06059 0.03029 0.03029 0.01415 0.03624
|
|
163 8D-2 0.00000 0.02342 -0.02342 -0.04761 0.01859
|
|
164 9D 0 0.00000 0.48484 -0.48484 -0.38578 0.15060
|
|
165 9D+1 0.16134 0.00000 0.16134 0.32670 0.26150
|
|
166 9D-1 0.16134 0.16134 0.00000 -0.06312 0.41368
|
|
167 9D+2 -0.55984 -0.27992 -0.27992 -0.15060 -0.38578
|
|
168 9D-2 0.00000 -0.16134 0.16134 0.38982 -0.15218
|
|
169 10F 0 0.00000 0.00357 -0.00357 -0.01619 0.00632
|
|
170 10F+1 0.00103 0.00334 -0.02071 -0.00401 0.01016
|
|
171 10F-1 0.00103 -0.02071 0.00334 0.00983 0.00476
|
|
172 10F+2 -0.02620 -0.00146 -0.00146 -0.00112 -0.00286
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 -0.00371 -0.00193 -0.01604 0.00021 -0.01387
|
|
175 10F-3 0.00371 0.01604 0.00193 0.00955 0.01006
|
|
56 57 58 59 60
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 2.58813 2.58813 2.58813 2.64296 2.64296
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.12161 0.00000 0.00000 -0.08362 0.00000
|
|
7 6PY 0.00000 0.00000 -0.12161 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.12161 0.00000 0.00000 -0.08362
|
|
9 7PX -0.11061 0.00000 0.00000 0.07333 0.00000
|
|
10 7PY 0.00000 0.00000 -0.11061 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.11061 0.00000 0.00000 0.07333
|
|
12 8PX 7.46633 0.00000 0.00000 4.05552 0.00000
|
|
13 8PY 0.00000 0.00000 7.46633 0.00000 0.00000
|
|
14 8PZ 0.00000 7.46633 0.00000 0.00000 4.05552
|
|
15 9PX 0.73137 0.00000 0.00000 1.87638 0.00000
|
|
16 9PY 0.00000 0.00000 0.73137 0.00000 0.00000
|
|
17 9PZ 0.00000 0.73137 0.00000 0.00000 1.87638
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.04347 0.00000 0.00000
|
|
20 10D-1 -0.04347 0.00000 0.00000 0.09457 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.04347 0.00000 0.00000 0.09457
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 1.50970 0.00000 0.00000
|
|
25 11D-1 1.50970 0.00000 0.00000 -0.53170 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 1.50970 0.00000 0.00000 -0.53170
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 2.99765 0.00000 0.00000
|
|
30 12D-1 2.99765 0.00000 0.00000 1.11726 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 2.99765 0.00000 0.00000 1.11726
|
|
33 13F 0 0.00000 -0.03735 0.00000 0.00000 0.00652
|
|
34 13F+1 0.02287 0.00000 0.00000 -0.00399 0.00000
|
|
35 13F-1 0.00000 0.00000 0.02287 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.02953 0.00000 0.00000 0.00516 0.00000
|
|
39 13F-3 0.00000 0.00000 0.02953 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.86412 0.00000 0.00000 0.70103
|
|
41 14F+1 0.52917 0.00000 0.00000 -0.42929 0.00000
|
|
42 14F-1 0.00000 0.00000 0.52917 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.68315 0.00000 0.00000 0.55421 0.00000
|
|
46 14F-3 0.00000 0.00000 0.68315 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00917 0.00000 0.00000
|
|
49 15G-1 0.00917 0.00000 0.00000 -0.01457 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.02593 0.00000 0.00000 0.04120
|
|
52 15G+3 0.00000 0.00000 0.02425 0.00000 0.00000
|
|
53 15G-3 -0.02425 0.00000 0.00000 0.03854 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.02278 0.02278 0.02278 -0.00798 -0.00798
|
|
57 2S -0.52171 -0.52171 -0.52171 0.12544 0.12544
|
|
58 3S -5.47347 -5.47347 -5.47347 -2.29348 -2.29348
|
|
59 4S -0.56526 -0.56526 -0.56526 -0.78682 -0.78682
|
|
60 5PX 0.03345 -0.01863 -0.01863 -0.02076 0.01536
|
|
61 5PY -0.01863 -0.01863 0.03345 0.01536 0.01536
|
|
62 5PZ -0.01863 0.03345 -0.01863 0.01536 -0.02076
|
|
63 6PX -0.28558 0.19777 0.19777 0.10351 -0.26276
|
|
64 6PY 0.19777 0.19777 -0.28558 -0.26276 -0.26276
|
|
65 6PZ 0.19777 -0.28558 0.19777 -0.26276 0.10351
|
|
66 7PX 2.28184 1.29180 1.29180 -0.04201 0.95202
|
|
67 7PY 1.29180 1.29180 2.28184 0.95202 0.95202
|
|
68 7PZ 1.29180 2.28184 1.29180 0.95202 -0.04201
|
|
69 8D 0 -0.00988 0.01977 -0.00988 0.00155 -0.00311
|
|
70 8D+1 0.02102 0.02102 0.00730 -0.00206 -0.00206
|
|
71 8D-1 0.00730 0.02102 0.02102 0.07223 -0.00206
|
|
72 8D+2 0.01712 0.00000 -0.01712 -0.00269 0.00000
|
|
73 8D-2 0.02102 0.00730 0.02102 -0.00206 0.07223
|
|
74 9D 0 0.12755 -0.25510 0.12755 -0.08225 0.16450
|
|
75 9D+1 -0.43126 -0.43126 -0.23691 0.09110 0.09110
|
|
76 9D-1 -0.23691 -0.43126 -0.43126 -0.72804 0.09110
|
|
77 9D+2 -0.22093 0.00000 0.22093 0.14247 0.00000
|
|
78 9D-2 -0.43126 -0.23691 -0.43126 0.09110 -0.72804
|
|
79 10F 0 -0.01698 -0.01094 -0.01698 -0.00190 -0.01092
|
|
80 10F+1 0.00670 0.03230 -0.01150 0.00669 -0.02128
|
|
81 10F-1 -0.01150 0.03230 0.00670 0.02361 -0.02128
|
|
82 10F+2 0.02770 0.00000 -0.02770 -0.02839 0.00000
|
|
83 10F-2 0.02987 0.02987 0.02987 -0.00753 -0.00753
|
|
84 10F+3 -0.00865 0.00354 -0.03039 -0.00863 -0.01889
|
|
85 10F-3 0.03039 -0.00354 0.00865 -0.01588 0.01889
|
|
86 3 H 1S -0.02278 0.02278 -0.02278 0.00798 -0.00798
|
|
87 2S 0.52171 -0.52171 0.52171 -0.12544 0.12544
|
|
88 3S 5.47347 -5.47347 5.47347 2.29348 -2.29348
|
|
89 4S 0.56526 -0.56526 0.56526 0.78682 -0.78682
|
|
90 5PX 0.03345 0.01863 -0.01863 -0.02076 -0.01536
|
|
91 5PY -0.01863 0.01863 0.03345 0.01536 -0.01536
|
|
92 5PZ 0.01863 0.03345 0.01863 -0.01536 -0.02076
|
|
93 6PX -0.28558 -0.19777 0.19777 0.10351 0.26276
|
|
94 6PY 0.19777 -0.19777 -0.28558 -0.26276 0.26276
|
|
95 6PZ -0.19777 -0.28558 -0.19777 0.26276 0.10351
|
|
96 7PX 2.28184 -1.29180 1.29180 -0.04201 -0.95202
|
|
97 7PY 1.29180 -1.29180 2.28184 0.95202 -0.95202
|
|
98 7PZ -1.29180 2.28184 -1.29180 -0.95202 -0.04201
|
|
99 8D 0 0.00988 0.01977 0.00988 -0.00155 -0.00311
|
|
100 8D+1 0.02102 -0.02102 0.00730 -0.00206 0.00206
|
|
101 8D-1 0.00730 -0.02102 0.02102 0.07223 0.00206
|
|
102 8D+2 -0.01712 0.00000 0.01712 0.00269 0.00000
|
|
103 8D-2 -0.02102 0.00730 -0.02102 0.00206 0.07223
|
|
104 9D 0 -0.12755 -0.25510 -0.12755 0.08225 0.16450
|
|
105 9D+1 -0.43126 0.43126 -0.23691 0.09110 -0.09110
|
|
106 9D-1 -0.23691 0.43126 -0.43126 -0.72804 -0.09110
|
|
107 9D+2 0.22093 0.00000 -0.22093 -0.14247 0.00000
|
|
108 9D-2 0.43126 -0.23691 0.43126 -0.09110 -0.72804
|
|
109 10F 0 0.01698 -0.01094 0.01698 0.00190 -0.01092
|
|
110 10F+1 0.00670 -0.03230 -0.01150 0.00669 0.02128
|
|
111 10F-1 -0.01150 -0.03230 0.00670 0.02361 0.02128
|
|
112 10F+2 -0.02770 0.00000 0.02770 0.02839 0.00000
|
|
113 10F-2 -0.02987 0.02987 -0.02987 0.00753 -0.00753
|
|
114 10F+3 -0.00865 -0.00354 -0.03039 -0.00863 0.01889
|
|
115 10F-3 0.03039 0.00354 0.00865 -0.01588 -0.01889
|
|
116 4 H 1S 0.02278 -0.02278 -0.02278 -0.00798 0.00798
|
|
117 2S -0.52171 0.52171 0.52171 0.12544 -0.12544
|
|
118 3S -5.47347 5.47347 5.47347 -2.29348 2.29348
|
|
119 4S -0.56526 0.56526 0.56526 -0.78682 0.78682
|
|
120 5PX 0.03345 0.01863 0.01863 -0.02076 -0.01536
|
|
121 5PY 0.01863 -0.01863 0.03345 -0.01536 0.01536
|
|
122 5PZ 0.01863 0.03345 -0.01863 -0.01536 -0.02076
|
|
123 6PX -0.28558 -0.19777 -0.19777 0.10351 0.26276
|
|
124 6PY -0.19777 0.19777 -0.28558 0.26276 -0.26276
|
|
125 6PZ -0.19777 -0.28558 0.19777 0.26276 0.10351
|
|
126 7PX 2.28184 -1.29180 -1.29180 -0.04201 -0.95202
|
|
127 7PY -1.29180 1.29180 2.28184 -0.95202 0.95202
|
|
128 7PZ -1.29180 2.28184 1.29180 -0.95202 -0.04201
|
|
129 8D 0 -0.00988 -0.01977 0.00988 0.00155 0.00311
|
|
130 8D+1 -0.02102 0.02102 0.00730 0.00206 -0.00206
|
|
131 8D-1 0.00730 -0.02102 -0.02102 0.07223 0.00206
|
|
132 8D+2 0.01712 0.00000 0.01712 -0.00269 0.00000
|
|
133 8D-2 -0.02102 0.00730 0.02102 0.00206 0.07223
|
|
134 9D 0 0.12755 0.25510 -0.12755 -0.08225 -0.16450
|
|
135 9D+1 0.43126 -0.43126 -0.23691 -0.09110 0.09110
|
|
136 9D-1 -0.23691 0.43126 0.43126 -0.72804 -0.09110
|
|
137 9D+2 -0.22093 0.00000 -0.22093 0.14247 0.00000
|
|
138 9D-2 0.43126 -0.23691 -0.43126 -0.09110 -0.72804
|
|
139 10F 0 0.01698 -0.01094 -0.01698 0.00190 -0.01092
|
|
140 10F+1 0.00670 -0.03230 0.01150 0.00669 0.02128
|
|
141 10F-1 0.01150 0.03230 0.00670 -0.02361 -0.02128
|
|
142 10F+2 -0.02770 0.00000 -0.02770 0.02839 0.00000
|
|
143 10F-2 0.02987 -0.02987 -0.02987 -0.00753 0.00753
|
|
144 10F+3 -0.00865 -0.00354 0.03039 -0.00863 0.01889
|
|
145 10F-3 -0.03039 -0.00354 0.00865 0.01588 0.01889
|
|
146 5 H 1S -0.02278 -0.02278 0.02278 0.00798 0.00798
|
|
147 2S 0.52171 0.52171 -0.52171 -0.12544 -0.12544
|
|
148 3S 5.47347 5.47347 -5.47347 2.29348 2.29348
|
|
149 4S 0.56526 0.56526 -0.56526 0.78682 0.78682
|
|
150 5PX 0.03345 -0.01863 0.01863 -0.02076 0.01536
|
|
151 5PY 0.01863 0.01863 0.03345 -0.01536 -0.01536
|
|
152 5PZ -0.01863 0.03345 0.01863 0.01536 -0.02076
|
|
153 6PX -0.28558 0.19777 -0.19777 0.10351 -0.26276
|
|
154 6PY -0.19777 -0.19777 -0.28558 0.26276 0.26276
|
|
155 6PZ 0.19777 -0.28558 -0.19777 -0.26276 0.10351
|
|
156 7PX 2.28184 1.29180 -1.29180 -0.04201 0.95202
|
|
157 7PY -1.29180 -1.29180 2.28184 -0.95202 -0.95202
|
|
158 7PZ 1.29180 2.28184 -1.29180 0.95202 -0.04201
|
|
159 8D 0 0.00988 -0.01977 -0.00988 -0.00155 0.00311
|
|
160 8D+1 -0.02102 -0.02102 0.00730 0.00206 0.00206
|
|
161 8D-1 0.00730 0.02102 -0.02102 0.07223 -0.00206
|
|
162 8D+2 -0.01712 0.00000 -0.01712 0.00269 0.00000
|
|
163 8D-2 0.02102 0.00730 -0.02102 -0.00206 0.07223
|
|
164 9D 0 -0.12755 0.25510 0.12755 0.08225 -0.16450
|
|
165 9D+1 0.43126 0.43126 -0.23691 -0.09110 -0.09110
|
|
166 9D-1 -0.23691 -0.43126 0.43126 -0.72804 0.09110
|
|
167 9D+2 0.22093 0.00000 0.22093 -0.14247 0.00000
|
|
168 9D-2 -0.43126 -0.23691 0.43126 0.09110 -0.72804
|
|
169 10F 0 -0.01698 -0.01094 0.01698 -0.00190 -0.01092
|
|
170 10F+1 0.00670 0.03230 0.01150 0.00669 -0.02128
|
|
171 10F-1 0.01150 -0.03230 0.00670 -0.02361 0.02128
|
|
172 10F+2 0.02770 0.00000 0.02770 -0.02839 0.00000
|
|
173 10F-2 -0.02987 -0.02987 0.02987 0.00753 0.00753
|
|
174 10F+3 -0.00865 0.00354 0.03039 -0.00863 -0.01889
|
|
175 10F-3 -0.03039 0.00354 0.00865 0.01588 -0.01889
|
|
61 62 63 64 65
|
|
(T2)--V (E)--V (E)--V (A1)--V (T1)--V
|
|
Eigenvalues -- 2.64296 2.75067 2.75067 2.79452 3.10573
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.07429 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.19352 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -3.26651 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 20.68114 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 7.96613 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.08362 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.07333 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 4.05552 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 1.87638 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.05021 -0.12302 0.00000 0.00000
|
|
19 10D+1 0.09457 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.12302 0.05021 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.33633 0.82403 0.00000 0.00000
|
|
24 11D+1 -0.53170 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.82403 -0.33633 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 1.42584 3.49342 0.00000 0.00000
|
|
29 12D+1 1.11726 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 3.49342 -1.42584 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00399 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.06891
|
|
37 13F-2 0.00000 0.00000 0.00000 0.07444 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00516 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.42929 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.41045
|
|
44 14F-2 0.00000 0.00000 0.00000 1.44181 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.55421 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.02814 -0.06894 -0.05068 0.00000
|
|
48 15G+1 -0.01457 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.10679 -0.04359 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.03854 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.03329 0.08157 -0.04283 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.17412
|
|
56 2 H 1S -0.00798 0.00000 0.00000 0.05706 0.00000
|
|
57 2S 0.12544 0.00000 0.00000 -0.81287 0.00000
|
|
58 3S -2.29348 0.00000 0.00000 -5.83011 0.00000
|
|
59 4S -0.78682 0.00000 0.00000 -0.93353 0.00000
|
|
60 5PX 0.01536 -0.02143 0.02763 -0.00317 -0.01416
|
|
61 5PY -0.02076 0.03465 0.00474 -0.00317 0.01416
|
|
62 5PZ 0.01536 -0.01322 -0.03238 -0.00317 0.00000
|
|
63 6PX -0.26276 0.22807 -0.29405 0.12922 0.06323
|
|
64 6PY 0.10351 -0.36869 -0.05049 0.12922 -0.06323
|
|
65 6PZ -0.26276 0.14062 0.34454 0.12922 0.00000
|
|
66 7PX 0.95202 -1.08806 1.40287 1.78033 -0.55352
|
|
67 7PY -0.04201 1.75895 0.24086 1.78033 0.55352
|
|
68 7PZ 0.95202 -0.67089 -1.64372 1.78033 0.00000
|
|
69 8D 0 0.00155 -0.01756 -0.04302 0.00000 0.00000
|
|
70 8D+1 0.07223 -0.03766 -0.00516 0.02526 -0.03996
|
|
71 8D-1 -0.00206 0.02330 -0.03004 0.02526 0.03996
|
|
72 8D+2 0.00269 -0.04302 0.01756 0.00000 -0.03699
|
|
73 8D-2 -0.00206 0.01436 0.03519 0.02526 0.00000
|
|
74 9D 0 -0.08225 0.25070 0.61423 0.00000 0.00000
|
|
75 9D+1 -0.72804 0.50861 0.06965 -0.51585 0.51353
|
|
76 9D-1 0.09110 -0.31462 0.40565 -0.51585 -0.51353
|
|
77 9D+2 -0.14247 0.61423 -0.25070 0.00000 0.57933
|
|
78 9D-2 0.09110 -0.19399 -0.47529 -0.51585 0.00000
|
|
79 10F 0 -0.00190 -0.00482 -0.01180 -0.00849 0.00000
|
|
80 10F+1 0.02361 -0.03275 -0.03528 0.00520 0.00952
|
|
81 10F-1 0.00669 -0.00129 -0.04812 0.00520 -0.00952
|
|
82 10F+2 0.02839 -0.05563 0.02270 0.00000 -0.02122
|
|
83 10F-2 -0.00753 0.00000 0.00000 0.03614 0.00000
|
|
84 10F+3 0.01588 -0.03525 -0.01459 -0.00671 -0.01346
|
|
85 10F-3 0.00863 -0.01497 0.03509 0.00671 -0.01346
|
|
86 3 H 1S 0.00798 0.00000 0.00000 0.05706 0.00000
|
|
87 2S -0.12544 0.00000 0.00000 -0.81287 0.00000
|
|
88 3S 2.29348 0.00000 0.00000 -5.83011 0.00000
|
|
89 4S 0.78682 0.00000 0.00000 -0.93353 0.00000
|
|
90 5PX 0.01536 0.02143 -0.02763 0.00317 0.01416
|
|
91 5PY -0.02076 -0.03465 -0.00474 0.00317 -0.01416
|
|
92 5PZ -0.01536 -0.01322 -0.03238 -0.00317 0.00000
|
|
93 6PX -0.26276 -0.22807 0.29405 -0.12922 -0.06323
|
|
94 6PY 0.10351 0.36869 0.05049 -0.12922 0.06323
|
|
95 6PZ 0.26276 0.14062 0.34454 0.12922 0.00000
|
|
96 7PX 0.95202 1.08806 -1.40287 -1.78033 0.55352
|
|
97 7PY -0.04201 -1.75895 -0.24086 -1.78033 -0.55352
|
|
98 7PZ -0.95202 -0.67089 -1.64372 1.78033 0.00000
|
|
99 8D 0 -0.00155 -0.01756 -0.04302 0.00000 0.00000
|
|
100 8D+1 0.07223 0.03766 0.00516 -0.02526 0.03996
|
|
101 8D-1 -0.00206 -0.02330 0.03004 -0.02526 -0.03996
|
|
102 8D+2 -0.00269 -0.04302 0.01756 0.00000 -0.03699
|
|
103 8D-2 0.00206 0.01436 0.03519 0.02526 0.00000
|
|
104 9D 0 0.08225 0.25070 0.61423 0.00000 0.00000
|
|
105 9D+1 -0.72804 -0.50861 -0.06965 0.51585 -0.51353
|
|
106 9D-1 0.09110 0.31462 -0.40565 0.51585 0.51353
|
|
107 9D+2 0.14247 0.61423 -0.25070 0.00000 0.57933
|
|
108 9D-2 -0.09110 -0.19399 -0.47529 -0.51585 0.00000
|
|
109 10F 0 0.00190 -0.00482 -0.01180 -0.00849 0.00000
|
|
110 10F+1 0.02361 0.03275 0.03528 -0.00520 -0.00952
|
|
111 10F-1 0.00669 0.00129 0.04812 -0.00520 0.00952
|
|
112 10F+2 -0.02839 -0.05563 0.02270 0.00000 -0.02122
|
|
113 10F-2 0.00753 0.00000 0.00000 0.03614 0.00000
|
|
114 10F+3 0.01588 0.03525 0.01459 0.00671 0.01346
|
|
115 10F-3 0.00863 0.01497 -0.03509 -0.00671 0.01346
|
|
116 4 H 1S 0.00798 0.00000 0.00000 0.05706 0.00000
|
|
117 2S -0.12544 0.00000 0.00000 -0.81287 0.00000
|
|
118 3S 2.29348 0.00000 0.00000 -5.83011 0.00000
|
|
119 4S 0.78682 0.00000 0.00000 -0.93353 0.00000
|
|
120 5PX -0.01536 -0.02143 0.02763 -0.00317 0.01416
|
|
121 5PY -0.02076 -0.03465 -0.00474 0.00317 0.01416
|
|
122 5PZ 0.01536 0.01322 0.03238 0.00317 0.00000
|
|
123 6PX 0.26276 0.22807 -0.29405 0.12922 -0.06323
|
|
124 6PY 0.10351 0.36869 0.05049 -0.12922 -0.06323
|
|
125 6PZ -0.26276 -0.14062 -0.34454 -0.12922 0.00000
|
|
126 7PX -0.95202 -1.08806 1.40287 1.78033 0.55352
|
|
127 7PY -0.04201 -1.75895 -0.24086 -1.78033 0.55352
|
|
128 7PZ 0.95202 0.67089 1.64372 -1.78033 0.00000
|
|
129 8D 0 -0.00155 -0.01756 -0.04302 0.00000 0.00000
|
|
130 8D+1 0.07223 0.03766 0.00516 -0.02526 -0.03996
|
|
131 8D-1 0.00206 0.02330 -0.03004 0.02526 -0.03996
|
|
132 8D+2 -0.00269 -0.04302 0.01756 0.00000 0.03699
|
|
133 8D-2 -0.00206 -0.01436 -0.03519 -0.02526 0.00000
|
|
134 9D 0 0.08225 0.25070 0.61423 0.00000 0.00000
|
|
135 9D+1 -0.72804 -0.50861 -0.06965 0.51585 0.51353
|
|
136 9D-1 -0.09110 -0.31462 0.40565 -0.51585 0.51353
|
|
137 9D+2 0.14247 0.61423 -0.25070 0.00000 -0.57933
|
|
138 9D-2 0.09110 0.19399 0.47529 0.51585 0.00000
|
|
139 10F 0 -0.00190 0.00482 0.01180 0.00849 0.00000
|
|
140 10F+1 -0.02361 -0.03275 -0.03528 0.00520 -0.00952
|
|
141 10F-1 0.00669 0.00129 0.04812 -0.00520 -0.00952
|
|
142 10F+2 0.02839 0.05563 -0.02270 0.00000 -0.02122
|
|
143 10F-2 0.00753 0.00000 0.00000 0.03614 0.00000
|
|
144 10F+3 -0.01588 -0.03525 -0.01459 -0.00671 0.01346
|
|
145 10F-3 0.00863 0.01497 -0.03509 -0.00671 -0.01346
|
|
146 5 H 1S -0.00798 0.00000 0.00000 0.05706 0.00000
|
|
147 2S 0.12544 0.00000 0.00000 -0.81287 0.00000
|
|
148 3S -2.29348 0.00000 0.00000 -5.83011 0.00000
|
|
149 4S -0.78682 0.00000 0.00000 -0.93353 0.00000
|
|
150 5PX -0.01536 0.02143 -0.02763 0.00317 -0.01416
|
|
151 5PY -0.02076 0.03465 0.00474 -0.00317 -0.01416
|
|
152 5PZ -0.01536 0.01322 0.03238 0.00317 0.00000
|
|
153 6PX 0.26276 -0.22807 0.29405 -0.12922 0.06323
|
|
154 6PY 0.10351 -0.36869 -0.05049 0.12922 0.06323
|
|
155 6PZ 0.26276 -0.14062 -0.34454 -0.12922 0.00000
|
|
156 7PX -0.95202 1.08806 -1.40287 -1.78033 -0.55352
|
|
157 7PY -0.04201 1.75895 0.24086 1.78033 -0.55352
|
|
158 7PZ -0.95202 0.67089 1.64372 -1.78033 0.00000
|
|
159 8D 0 0.00155 -0.01756 -0.04302 0.00000 0.00000
|
|
160 8D+1 0.07223 -0.03766 -0.00516 0.02526 0.03996
|
|
161 8D-1 0.00206 -0.02330 0.03004 -0.02526 0.03996
|
|
162 8D+2 0.00269 -0.04302 0.01756 0.00000 0.03699
|
|
163 8D-2 0.00206 -0.01436 -0.03519 -0.02526 0.00000
|
|
164 9D 0 -0.08225 0.25070 0.61423 0.00000 0.00000
|
|
165 9D+1 -0.72804 0.50861 0.06965 -0.51585 -0.51353
|
|
166 9D-1 -0.09110 0.31462 -0.40565 0.51585 -0.51353
|
|
167 9D+2 -0.14247 0.61423 -0.25070 0.00000 -0.57933
|
|
168 9D-2 -0.09110 0.19399 0.47529 0.51585 0.00000
|
|
169 10F 0 0.00190 0.00482 0.01180 0.00849 0.00000
|
|
170 10F+1 -0.02361 0.03275 0.03528 -0.00520 0.00952
|
|
171 10F-1 0.00669 -0.00129 -0.04812 0.00520 0.00952
|
|
172 10F+2 -0.02839 0.05563 -0.02270 0.00000 -0.02122
|
|
173 10F-2 -0.00753 0.00000 0.00000 0.03614 0.00000
|
|
174 10F+3 -0.01588 0.03525 0.01459 0.00671 -0.01346
|
|
175 10F-3 0.00863 -0.01497 0.03509 0.00671 0.01346
|
|
66 67 68 69 70
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.10573 3.10573 3.18320 3.18320 3.18320
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.06428 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.06428
|
|
8 6PZ 0.00000 0.00000 0.06428 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.40035 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.40035
|
|
11 7PZ 0.00000 0.00000 -0.40035 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 5.13157 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 5.13157
|
|
14 8PZ 0.00000 0.00000 5.13157 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.71734 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.71734
|
|
17 9PZ 0.00000 0.00000 0.71734 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00023 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.22239
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.22239 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.22239 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.26256
|
|
30 12D-1 0.00000 0.00000 0.00000 0.26256 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.26256 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.10513 0.00000 0.00000
|
|
34 13F+1 0.05448 0.00000 0.00000 -0.06438 0.00000
|
|
35 13F-1 0.00000 0.05448 0.00000 0.00000 -0.06438
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.04220 0.00000 0.00000 0.08311 0.00000
|
|
39 13F-3 0.00000 -0.04220 0.00000 0.00000 -0.08311
|
|
40 14F 0 0.00000 0.00000 -1.23228 0.00000 0.00000
|
|
41 14F+1 0.32449 0.00000 0.00000 0.75461 0.00000
|
|
42 14F-1 0.00000 0.32449 0.00000 0.00000 0.75461
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.25135 0.00000 0.00000 -0.97420 0.00000
|
|
46 14F-3 0.00000 -0.25135 0.00000 0.00000 0.97420
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.16287 0.00000 0.00000 -0.07237
|
|
49 15G-1 0.16287 0.00000 0.00000 -0.07237 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.20469 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.06156 0.00000 0.00000 -0.19147
|
|
53 15G-3 0.06156 0.00000 0.00000 0.19147 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.01980 0.01980 0.01980
|
|
57 2S 0.00000 0.00000 -0.74641 -0.74641 -0.74641
|
|
58 3S 0.00000 0.00000 -1.32914 -1.32914 -1.32914
|
|
59 4S 0.00000 0.00000 -0.22944 -0.22944 -0.22944
|
|
60 5PX 0.00000 0.01416 0.01028 0.00353 0.01028
|
|
61 5PY 0.01416 0.00000 0.01028 0.01028 0.00353
|
|
62 5PZ -0.01416 -0.01416 0.00353 0.01028 0.01028
|
|
63 6PX 0.00000 -0.06323 0.05755 0.13754 0.05755
|
|
64 6PY -0.06323 0.00000 0.05755 0.05755 0.13754
|
|
65 6PZ 0.06323 0.06323 0.13754 0.05755 0.05755
|
|
66 7PX 0.00000 0.55352 0.57308 -0.47973 0.57308
|
|
67 7PY 0.55352 0.00000 0.57308 0.57308 -0.47973
|
|
68 7PZ -0.55352 -0.55352 -0.47973 0.57308 0.57308
|
|
69 8D 0 -0.03203 -0.03203 -0.07606 0.03803 0.03803
|
|
70 8D+1 -0.03996 0.00000 -0.00813 -0.00813 -0.02464
|
|
71 8D-1 0.00000 -0.03996 -0.00813 -0.02464 -0.00813
|
|
72 8D+2 -0.01849 0.01849 0.00000 -0.06587 0.06587
|
|
73 8D-2 0.03996 0.03996 -0.02464 -0.00813 -0.00813
|
|
74 9D 0 0.50171 0.50171 0.91891 -0.45946 -0.45946
|
|
75 9D+1 0.51353 0.00000 0.05030 0.05030 0.10015
|
|
76 9D-1 0.00000 0.51353 0.05030 0.10015 0.05030
|
|
77 9D+2 0.28966 -0.28966 0.00000 0.79580 -0.79580
|
|
78 9D-2 -0.51353 -0.51353 0.10015 0.05030 0.05030
|
|
79 10F 0 -0.01647 -0.01647 -0.01849 0.01015 0.01015
|
|
80 10F+1 -0.01677 -0.01065 -0.02142 0.01132 0.00899
|
|
81 10F-1 -0.01065 -0.01677 -0.02142 0.00899 0.01132
|
|
82 10F+2 -0.00071 0.00071 0.00000 -0.01924 0.01924
|
|
83 10F-2 0.00000 0.00000 -0.03203 -0.03203 -0.03203
|
|
84 10F+3 -0.01299 0.01258 -0.00375 -0.01462 0.01981
|
|
85 10F-3 -0.01258 0.01299 0.00375 -0.01981 0.01462
|
|
86 3 H 1S 0.00000 0.00000 0.01980 -0.01980 -0.01980
|
|
87 2S 0.00000 0.00000 -0.74641 0.74641 0.74641
|
|
88 3S 0.00000 0.00000 -1.32914 1.32914 1.32914
|
|
89 4S 0.00000 0.00000 -0.22944 0.22944 0.22944
|
|
90 5PX 0.00000 0.01416 -0.01028 0.00353 0.01028
|
|
91 5PY 0.01416 0.00000 -0.01028 0.01028 0.00353
|
|
92 5PZ 0.01416 0.01416 0.00353 -0.01028 -0.01028
|
|
93 6PX 0.00000 -0.06323 -0.05755 0.13754 0.05755
|
|
94 6PY -0.06323 0.00000 -0.05755 0.05755 0.13754
|
|
95 6PZ -0.06323 -0.06323 0.13754 -0.05755 -0.05755
|
|
96 7PX 0.00000 0.55352 -0.57308 -0.47973 0.57308
|
|
97 7PY 0.55352 0.00000 -0.57308 0.57308 -0.47973
|
|
98 7PZ 0.55352 0.55352 -0.47973 -0.57308 -0.57308
|
|
99 8D 0 0.03203 0.03203 -0.07606 -0.03803 -0.03803
|
|
100 8D+1 -0.03996 0.00000 0.00813 -0.00813 -0.02464
|
|
101 8D-1 0.00000 -0.03996 0.00813 -0.02464 -0.00813
|
|
102 8D+2 0.01849 -0.01849 0.00000 0.06587 -0.06587
|
|
103 8D-2 -0.03996 -0.03996 -0.02464 0.00813 0.00813
|
|
104 9D 0 -0.50171 -0.50171 0.91891 0.45946 0.45946
|
|
105 9D+1 0.51353 0.00000 -0.05030 0.05030 0.10015
|
|
106 9D-1 0.00000 0.51353 -0.05030 0.10015 0.05030
|
|
107 9D+2 -0.28966 0.28966 0.00000 -0.79580 0.79580
|
|
108 9D-2 0.51353 0.51353 0.10015 -0.05030 -0.05030
|
|
109 10F 0 0.01647 0.01647 -0.01849 -0.01015 -0.01015
|
|
110 10F+1 -0.01677 -0.01065 0.02142 0.01132 0.00899
|
|
111 10F-1 -0.01065 -0.01677 0.02142 0.00899 0.01132
|
|
112 10F+2 0.00071 -0.00071 0.00000 0.01924 -0.01924
|
|
113 10F-2 0.00000 0.00000 -0.03203 0.03203 0.03203
|
|
114 10F+3 -0.01299 0.01258 0.00375 -0.01462 0.01981
|
|
115 10F-3 -0.01258 0.01299 -0.00375 -0.01981 0.01462
|
|
116 4 H 1S 0.00000 0.00000 -0.01980 0.01980 -0.01980
|
|
117 2S 0.00000 0.00000 0.74641 -0.74641 0.74641
|
|
118 3S 0.00000 0.00000 1.32914 -1.32914 1.32914
|
|
119 4S 0.00000 0.00000 0.22944 -0.22944 0.22944
|
|
120 5PX 0.00000 -0.01416 -0.01028 0.00353 -0.01028
|
|
121 5PY -0.01416 0.00000 0.01028 -0.01028 0.00353
|
|
122 5PZ 0.01416 -0.01416 0.00353 -0.01028 0.01028
|
|
123 6PX 0.00000 0.06323 -0.05755 0.13754 -0.05755
|
|
124 6PY 0.06323 0.00000 0.05755 -0.05755 0.13754
|
|
125 6PZ -0.06323 0.06323 0.13754 -0.05755 0.05755
|
|
126 7PX 0.00000 -0.55352 -0.57308 -0.47973 -0.57308
|
|
127 7PY -0.55352 0.00000 0.57308 -0.57308 -0.47973
|
|
128 7PZ 0.55352 -0.55352 -0.47973 -0.57308 0.57308
|
|
129 8D 0 -0.03203 0.03203 0.07606 0.03803 -0.03803
|
|
130 8D+1 0.03996 0.00000 -0.00813 0.00813 -0.02464
|
|
131 8D-1 0.00000 0.03996 0.00813 -0.02464 0.00813
|
|
132 8D+2 -0.01849 -0.01849 0.00000 -0.06587 -0.06587
|
|
133 8D-2 -0.03996 0.03996 -0.02464 0.00813 -0.00813
|
|
134 9D 0 0.50171 -0.50171 -0.91891 -0.45946 0.45946
|
|
135 9D+1 -0.51353 0.00000 0.05030 -0.05030 0.10015
|
|
136 9D-1 0.00000 -0.51353 -0.05030 0.10015 -0.05030
|
|
137 9D+2 0.28966 0.28966 0.00000 0.79580 0.79580
|
|
138 9D-2 0.51353 -0.51353 0.10015 -0.05030 0.05030
|
|
139 10F 0 0.01647 -0.01647 -0.01849 -0.01015 0.01015
|
|
140 10F+1 -0.01677 0.01065 0.02142 0.01132 -0.00899
|
|
141 10F-1 0.01065 -0.01677 -0.02142 -0.00899 0.01132
|
|
142 10F+2 0.00071 0.00071 0.00000 0.01924 0.01924
|
|
143 10F-2 0.00000 0.00000 0.03203 -0.03203 0.03203
|
|
144 10F+3 -0.01299 -0.01258 0.00375 -0.01462 -0.01981
|
|
145 10F-3 0.01258 0.01299 0.00375 0.01981 0.01462
|
|
146 5 H 1S 0.00000 0.00000 -0.01980 -0.01980 0.01980
|
|
147 2S 0.00000 0.00000 0.74641 0.74641 -0.74641
|
|
148 3S 0.00000 0.00000 1.32914 1.32914 -1.32914
|
|
149 4S 0.00000 0.00000 0.22944 0.22944 -0.22944
|
|
150 5PX 0.00000 -0.01416 0.01028 0.00353 -0.01028
|
|
151 5PY -0.01416 0.00000 -0.01028 -0.01028 0.00353
|
|
152 5PZ -0.01416 0.01416 0.00353 0.01028 -0.01028
|
|
153 6PX 0.00000 0.06323 0.05755 0.13754 -0.05755
|
|
154 6PY 0.06323 0.00000 -0.05755 -0.05755 0.13754
|
|
155 6PZ 0.06323 -0.06323 0.13754 0.05755 -0.05755
|
|
156 7PX 0.00000 -0.55352 0.57308 -0.47973 -0.57308
|
|
157 7PY -0.55352 0.00000 -0.57308 -0.57308 -0.47973
|
|
158 7PZ -0.55352 0.55352 -0.47973 0.57308 -0.57308
|
|
159 8D 0 0.03203 -0.03203 0.07606 -0.03803 0.03803
|
|
160 8D+1 0.03996 0.00000 0.00813 0.00813 -0.02464
|
|
161 8D-1 0.00000 0.03996 -0.00813 -0.02464 0.00813
|
|
162 8D+2 0.01849 0.01849 0.00000 0.06587 0.06587
|
|
163 8D-2 0.03996 -0.03996 -0.02464 -0.00813 0.00813
|
|
164 9D 0 -0.50171 0.50171 -0.91891 0.45946 -0.45946
|
|
165 9D+1 -0.51353 0.00000 -0.05030 -0.05030 0.10015
|
|
166 9D-1 0.00000 -0.51353 0.05030 0.10015 -0.05030
|
|
167 9D+2 -0.28966 -0.28966 0.00000 -0.79580 -0.79580
|
|
168 9D-2 -0.51353 0.51353 0.10015 0.05030 -0.05030
|
|
169 10F 0 -0.01647 0.01647 -0.01849 0.01015 -0.01015
|
|
170 10F+1 -0.01677 0.01065 -0.02142 0.01132 -0.00899
|
|
171 10F-1 0.01065 -0.01677 0.02142 -0.00899 0.01132
|
|
172 10F+2 -0.00071 -0.00071 0.00000 -0.01924 -0.01924
|
|
173 10F-2 0.00000 0.00000 0.03203 0.03203 -0.03203
|
|
174 10F+3 -0.01299 -0.01258 -0.00375 -0.01462 -0.01981
|
|
175 10F-3 0.01258 0.01299 -0.00375 0.01981 0.01462
|
|
71 72 73 74 75
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 3.37634 3.42993 3.42993 3.42993 3.45618
|
|
1 1 C 1S 0.01168 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.33938 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -8.02978 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 29.35142 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 7.85055 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.06215 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.06215 0.00000
|
|
8 6PZ 0.00000 0.00000 0.06215 0.00000 0.00000
|
|
9 7PX 0.00000 -1.74213 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.74213 0.00000
|
|
11 7PZ 0.00000 0.00000 -1.74213 0.00000 0.00000
|
|
12 8PX 0.00000 4.85210 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 4.85210 0.00000
|
|
14 8PZ 0.00000 0.00000 4.85210 0.00000 0.00000
|
|
15 9PX 0.00000 0.51339 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.51339 0.00000
|
|
17 9PZ 0.00000 0.00000 0.51339 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01605 0.00000
|
|
20 10D-1 0.00000 -0.01605 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.01605 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.13649 0.00000
|
|
25 11D-1 0.00000 0.13649 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.13649 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.66241 0.00000
|
|
30 12D-1 0.00000 1.66241 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 1.66241 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.05177 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.03170 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.03170 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.07141
|
|
37 13F-2 0.09441 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.04092 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.04092 0.00000
|
|
40 14F 0 0.00000 0.00000 0.17946 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.10990 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.10990 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 3.49776
|
|
44 14F-2 3.62337 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.14188 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.14188 0.00000
|
|
47 15G 0 -0.28011 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.07144 0.00000
|
|
49 15G-1 0.00000 -0.07144 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.20207 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.18902 0.00000
|
|
53 15G-3 0.00000 0.18902 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.23674 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.26999
|
|
56 2 H 1S 0.02565 -0.00766 -0.00766 -0.00766 0.00000
|
|
57 2S -2.65674 -0.88772 -0.88772 -0.88772 0.00000
|
|
58 3S -7.14327 -0.90261 -0.90261 -0.90261 0.00000
|
|
59 4S -0.55919 0.10387 0.10387 0.10387 0.00000
|
|
60 5PX -0.06849 0.01860 -0.01450 -0.01450 0.11125
|
|
61 5PY -0.06849 -0.01450 -0.01450 0.01860 -0.11125
|
|
62 5PZ -0.06849 -0.01450 0.01860 -0.01450 0.00000
|
|
63 6PX 1.18797 -0.06408 0.29134 0.29134 -1.08275
|
|
64 6PY 1.18797 0.29134 0.29134 -0.06408 1.08275
|
|
65 6PZ 1.18797 0.29134 -0.06408 0.29134 0.00000
|
|
66 7PX 1.35413 -0.72914 -0.19453 -0.19453 -0.49094
|
|
67 7PY 1.35413 -0.19453 -0.19453 -0.72914 0.49094
|
|
68 7PZ 1.35413 -0.19453 -0.72914 -0.19453 0.00000
|
|
69 8D 0 0.00000 -0.00398 0.00795 -0.00398 0.00000
|
|
70 8D+1 -0.05018 -0.06772 -0.06772 -0.01317 0.01715
|
|
71 8D-1 -0.05018 -0.01317 -0.06772 -0.06772 -0.01715
|
|
72 8D+2 0.00000 0.00689 0.00000 -0.00689 -0.03646
|
|
73 8D-2 -0.05018 -0.06772 -0.01317 -0.06772 0.00000
|
|
74 9D 0 0.00000 -0.07245 0.14489 -0.07245 0.00000
|
|
75 9D+1 -0.14329 0.74531 0.74531 -0.01123 0.21063
|
|
76 9D-1 -0.14329 -0.01123 0.74531 0.74531 -0.21063
|
|
77 9D+2 0.00000 0.12548 0.00000 -0.12548 1.17090
|
|
78 9D-2 -0.14329 0.74531 -0.01123 0.74531 0.00000
|
|
79 10F 0 -0.01022 0.02184 -0.02618 0.02184 0.00000
|
|
80 10F+1 0.00626 0.01603 -0.03117 0.00443 -0.03262
|
|
81 10F-1 0.00626 0.00443 -0.03117 0.01603 0.03262
|
|
82 10F+2 0.00000 -0.02252 0.00000 0.02252 -0.04555
|
|
83 10F-2 0.06058 -0.03460 -0.03460 -0.03460 0.00000
|
|
84 10F+3 -0.00808 -0.02070 0.00348 0.03105 -0.05151
|
|
85 10F-3 0.00808 -0.03105 -0.00348 0.02070 -0.05151
|
|
86 3 H 1S 0.02565 0.00766 -0.00766 0.00766 0.00000
|
|
87 2S -2.65674 0.88772 -0.88772 0.88772 0.00000
|
|
88 3S -7.14327 0.90261 -0.90261 0.90261 0.00000
|
|
89 4S -0.55919 -0.10387 0.10387 -0.10387 0.00000
|
|
90 5PX 0.06849 0.01860 0.01450 -0.01450 -0.11125
|
|
91 5PY 0.06849 -0.01450 0.01450 0.01860 0.11125
|
|
92 5PZ -0.06849 0.01450 0.01860 0.01450 0.00000
|
|
93 6PX -1.18797 -0.06408 -0.29134 0.29134 1.08275
|
|
94 6PY -1.18797 0.29134 -0.29134 -0.06408 -1.08275
|
|
95 6PZ 1.18797 -0.29134 -0.06408 -0.29134 0.00000
|
|
96 7PX -1.35413 -0.72914 0.19453 -0.19453 0.49094
|
|
97 7PY -1.35413 -0.19453 0.19453 -0.72914 -0.49094
|
|
98 7PZ 1.35413 0.19453 -0.72914 0.19453 0.00000
|
|
99 8D 0 0.00000 0.00398 0.00795 0.00398 0.00000
|
|
100 8D+1 0.05018 -0.06772 0.06772 -0.01317 -0.01715
|
|
101 8D-1 0.05018 -0.01317 0.06772 -0.06772 0.01715
|
|
102 8D+2 0.00000 -0.00689 0.00000 0.00689 -0.03646
|
|
103 8D-2 -0.05018 0.06772 -0.01317 0.06772 0.00000
|
|
104 9D 0 0.00000 0.07245 0.14489 0.07245 0.00000
|
|
105 9D+1 0.14329 0.74531 -0.74531 -0.01123 -0.21063
|
|
106 9D-1 0.14329 -0.01123 -0.74531 0.74531 0.21063
|
|
107 9D+2 0.00000 -0.12548 0.00000 0.12548 1.17090
|
|
108 9D-2 -0.14329 -0.74531 -0.01123 -0.74531 0.00000
|
|
109 10F 0 -0.01022 -0.02184 -0.02618 -0.02184 0.00000
|
|
110 10F+1 -0.00626 0.01603 0.03117 0.00443 0.03262
|
|
111 10F-1 -0.00626 0.00443 0.03117 0.01603 -0.03262
|
|
112 10F+2 0.00000 0.02252 0.00000 -0.02252 -0.04555
|
|
113 10F-2 0.06058 0.03460 -0.03460 0.03460 0.00000
|
|
114 10F+3 0.00808 -0.02070 -0.00348 0.03105 0.05151
|
|
115 10F-3 -0.00808 -0.03105 0.00348 0.02070 0.05151
|
|
116 4 H 1S 0.02565 -0.00766 0.00766 0.00766 0.00000
|
|
117 2S -2.65674 -0.88772 0.88772 0.88772 0.00000
|
|
118 3S -7.14327 -0.90261 0.90261 0.90261 0.00000
|
|
119 4S -0.55919 0.10387 -0.10387 -0.10387 0.00000
|
|
120 5PX -0.06849 0.01860 0.01450 0.01450 -0.11125
|
|
121 5PY 0.06849 0.01450 -0.01450 0.01860 -0.11125
|
|
122 5PZ 0.06849 0.01450 0.01860 -0.01450 0.00000
|
|
123 6PX 1.18797 -0.06408 -0.29134 -0.29134 1.08275
|
|
124 6PY -1.18797 -0.29134 0.29134 -0.06408 1.08275
|
|
125 6PZ -1.18797 -0.29134 -0.06408 0.29134 0.00000
|
|
126 7PX 1.35413 -0.72914 0.19453 0.19453 0.49094
|
|
127 7PY -1.35413 0.19453 -0.19453 -0.72914 0.49094
|
|
128 7PZ -1.35413 0.19453 -0.72914 -0.19453 0.00000
|
|
129 8D 0 0.00000 -0.00398 -0.00795 0.00398 0.00000
|
|
130 8D+1 0.05018 0.06772 -0.06772 -0.01317 0.01715
|
|
131 8D-1 -0.05018 -0.01317 0.06772 0.06772 0.01715
|
|
132 8D+2 0.00000 0.00689 0.00000 0.00689 0.03646
|
|
133 8D-2 0.05018 0.06772 -0.01317 -0.06772 0.00000
|
|
134 9D 0 0.00000 -0.07245 -0.14489 0.07245 0.00000
|
|
135 9D+1 0.14329 -0.74531 0.74531 -0.01123 0.21063
|
|
136 9D-1 -0.14329 -0.01123 -0.74531 -0.74531 0.21063
|
|
137 9D+2 0.00000 0.12548 0.00000 0.12548 -1.17090
|
|
138 9D-2 0.14329 -0.74531 -0.01123 0.74531 0.00000
|
|
139 10F 0 0.01022 -0.02184 -0.02618 0.02184 0.00000
|
|
140 10F+1 0.00626 0.01603 0.03117 -0.00443 0.03262
|
|
141 10F-1 -0.00626 -0.00443 -0.03117 0.01603 0.03262
|
|
142 10F+2 0.00000 0.02252 0.00000 0.02252 -0.04555
|
|
143 10F-2 0.06058 -0.03460 0.03460 0.03460 0.00000
|
|
144 10F+3 -0.00808 -0.02070 -0.00348 -0.03105 0.05151
|
|
145 10F-3 -0.00808 0.03105 -0.00348 0.02070 -0.05151
|
|
146 5 H 1S 0.02565 0.00766 0.00766 -0.00766 0.00000
|
|
147 2S -2.65674 0.88772 0.88772 -0.88772 0.00000
|
|
148 3S -7.14327 0.90261 0.90261 -0.90261 0.00000
|
|
149 4S -0.55919 -0.10387 -0.10387 0.10387 0.00000
|
|
150 5PX 0.06849 0.01860 -0.01450 0.01450 0.11125
|
|
151 5PY -0.06849 0.01450 0.01450 0.01860 0.11125
|
|
152 5PZ 0.06849 -0.01450 0.01860 0.01450 0.00000
|
|
153 6PX -1.18797 -0.06408 0.29134 -0.29134 -1.08275
|
|
154 6PY 1.18797 -0.29134 -0.29134 -0.06408 -1.08275
|
|
155 6PZ -1.18797 0.29134 -0.06408 -0.29134 0.00000
|
|
156 7PX -1.35413 -0.72914 -0.19453 0.19453 -0.49094
|
|
157 7PY 1.35413 0.19453 0.19453 -0.72914 -0.49094
|
|
158 7PZ -1.35413 -0.19453 -0.72914 0.19453 0.00000
|
|
159 8D 0 0.00000 0.00398 -0.00795 -0.00398 0.00000
|
|
160 8D+1 -0.05018 0.06772 0.06772 -0.01317 -0.01715
|
|
161 8D-1 0.05018 -0.01317 -0.06772 0.06772 -0.01715
|
|
162 8D+2 0.00000 -0.00689 0.00000 -0.00689 0.03646
|
|
163 8D-2 0.05018 -0.06772 -0.01317 0.06772 0.00000
|
|
164 9D 0 0.00000 0.07245 -0.14489 -0.07245 0.00000
|
|
165 9D+1 -0.14329 -0.74531 -0.74531 -0.01123 -0.21063
|
|
166 9D-1 0.14329 -0.01123 0.74531 -0.74531 -0.21063
|
|
167 9D+2 0.00000 -0.12548 0.00000 -0.12548 -1.17090
|
|
168 9D-2 0.14329 0.74531 -0.01123 -0.74531 0.00000
|
|
169 10F 0 0.01022 0.02184 -0.02618 -0.02184 0.00000
|
|
170 10F+1 -0.00626 0.01603 -0.03117 -0.00443 -0.03262
|
|
171 10F-1 0.00626 -0.00443 0.03117 0.01603 -0.03262
|
|
172 10F+2 0.00000 -0.02252 0.00000 -0.02252 -0.04555
|
|
173 10F-2 0.06058 0.03460 0.03460 -0.03460 0.00000
|
|
174 10F+3 0.00808 -0.02070 0.00348 -0.03105 -0.05151
|
|
175 10F-3 0.00808 0.03105 0.00348 0.02070 0.05151
|
|
76 77 78 79 80
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.45618 3.45618 3.66678 3.66678 3.66678
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.09157 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.09157
|
|
8 6PZ 0.00000 0.00000 0.00000 0.09157 0.00000
|
|
9 7PX 0.00000 0.00000 1.45639 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.45639
|
|
11 7PZ 0.00000 0.00000 0.00000 1.45639 0.00000
|
|
12 8PX 0.00000 0.00000 11.35002 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 11.35002
|
|
14 8PZ 0.00000 0.00000 0.00000 11.35002 0.00000
|
|
15 9PX 0.00000 0.00000 1.20529 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 1.20529
|
|
17 9PZ 0.00000 0.00000 0.00000 1.20529 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.08299
|
|
20 10D-1 0.00000 0.00000 -0.08299 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.08299 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.33135
|
|
25 11D-1 0.00000 0.00000 1.33135 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 1.33135 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.59846
|
|
30 12D-1 0.00000 0.00000 1.59846 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 1.59846 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.13952 0.00000
|
|
34 13F+1 -0.05645 0.00000 0.08544 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.05645 0.00000 0.00000 0.08544
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.04373 0.00000 -0.11030 0.00000 0.00000
|
|
39 13F-3 0.00000 0.04373 0.00000 0.00000 0.11030
|
|
40 14F 0 0.00000 0.00000 0.00000 0.82032 0.00000
|
|
41 14F+1 2.76522 0.00000 -0.50234 0.00000 0.00000
|
|
42 14F-1 0.00000 2.76522 0.00000 0.00000 -0.50234
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 2.14193 0.00000 0.64852 0.00000 0.00000
|
|
46 14F-3 0.00000 -2.14193 0.00000 0.00000 -0.64852
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.25256 0.00000 0.00000 -0.06682
|
|
49 15G-1 0.25256 0.00000 -0.06682 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.18901 0.00000
|
|
52 15G+3 0.00000 -0.09546 0.00000 0.00000 -0.17680
|
|
53 15G-3 0.09546 0.00000 0.17680 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.04456 -0.04456 -0.04456
|
|
57 2S 0.00000 0.00000 -0.05418 -0.05418 -0.05418
|
|
58 3S 0.00000 0.00000 -7.02823 -7.02823 -7.02823
|
|
59 4S 0.00000 0.00000 -0.14684 -0.14684 -0.14684
|
|
60 5PX 0.00000 -0.11125 -0.02012 -0.09975 -0.09975
|
|
61 5PY -0.11125 0.00000 -0.09975 -0.09975 -0.02012
|
|
62 5PZ 0.11125 0.11125 -0.09975 -0.02012 -0.09975
|
|
63 6PX 0.00000 1.08275 0.21375 0.98896 0.98896
|
|
64 6PY 1.08275 0.00000 0.98896 0.98896 0.21375
|
|
65 6PZ -1.08275 -1.08275 0.98896 0.21375 0.98896
|
|
66 7PX 0.00000 0.49094 1.22596 1.90331 1.90331
|
|
67 7PY 0.49094 0.00000 1.90331 1.90331 1.22596
|
|
68 7PZ -0.49094 -0.49094 1.90331 1.22596 1.90331
|
|
69 8D 0 -0.03157 -0.03157 0.01208 -0.02415 0.01208
|
|
70 8D+1 0.01715 0.00000 -0.00645 -0.00645 0.04492
|
|
71 8D-1 0.00000 0.01715 0.04492 -0.00645 -0.00645
|
|
72 8D+2 -0.01823 0.01823 -0.02092 0.00000 0.02092
|
|
73 8D-2 -0.01715 -0.01715 -0.00645 0.04492 -0.00645
|
|
74 9D 0 1.01403 1.01403 -0.19557 0.39114 -0.19557
|
|
75 9D+1 0.21063 0.00000 -0.34735 -0.34735 -0.99209
|
|
76 9D-1 0.00000 0.21063 -0.99209 -0.34735 -0.34735
|
|
77 9D+2 0.58545 -0.58545 0.33873 0.00000 -0.33873
|
|
78 9D-2 -0.21063 -0.21063 -0.34735 -0.99209 -0.34735
|
|
79 10F 0 -0.02075 -0.02075 -0.03062 -0.02784 -0.03062
|
|
80 10F+1 -0.03601 -0.05803 0.01705 0.01288 0.02461
|
|
81 10F-1 -0.05803 -0.03601 0.02461 0.01288 0.01705
|
|
82 10F+2 -0.05733 0.05733 -0.00742 0.00000 0.00742
|
|
83 10F-2 0.00000 0.00000 0.05266 0.05266 0.05266
|
|
84 10F+3 -0.02789 -0.01871 -0.02201 -0.02875 -0.01966
|
|
85 10F-3 0.01871 0.02789 0.01966 0.02875 0.02201
|
|
86 3 H 1S 0.00000 0.00000 0.04456 -0.04456 0.04456
|
|
87 2S 0.00000 0.00000 0.05418 -0.05418 0.05418
|
|
88 3S 0.00000 0.00000 7.02823 -7.02823 7.02823
|
|
89 4S 0.00000 0.00000 0.14684 -0.14684 0.14684
|
|
90 5PX 0.00000 -0.11125 -0.02012 0.09975 -0.09975
|
|
91 5PY -0.11125 0.00000 -0.09975 0.09975 -0.02012
|
|
92 5PZ -0.11125 -0.11125 0.09975 -0.02012 0.09975
|
|
93 6PX 0.00000 1.08275 0.21375 -0.98896 0.98896
|
|
94 6PY 1.08275 0.00000 0.98896 -0.98896 0.21375
|
|
95 6PZ 1.08275 1.08275 -0.98896 0.21375 -0.98896
|
|
96 7PX 0.00000 0.49094 1.22596 -1.90331 1.90331
|
|
97 7PY 0.49094 0.00000 1.90331 -1.90331 1.22596
|
|
98 7PZ 0.49094 0.49094 -1.90331 1.22596 -1.90331
|
|
99 8D 0 0.03157 0.03157 -0.01208 -0.02415 -0.01208
|
|
100 8D+1 0.01715 0.00000 -0.00645 0.00645 0.04492
|
|
101 8D-1 0.00000 0.01715 0.04492 0.00645 -0.00645
|
|
102 8D+2 0.01823 -0.01823 0.02092 0.00000 -0.02092
|
|
103 8D-2 0.01715 0.01715 0.00645 0.04492 0.00645
|
|
104 9D 0 -1.01403 -1.01403 0.19557 0.39114 0.19557
|
|
105 9D+1 0.21063 0.00000 -0.34735 0.34735 -0.99209
|
|
106 9D-1 0.00000 0.21063 -0.99209 0.34735 -0.34735
|
|
107 9D+2 -0.58545 0.58545 -0.33873 0.00000 0.33873
|
|
108 9D-2 0.21063 0.21063 0.34735 -0.99209 0.34735
|
|
109 10F 0 0.02075 0.02075 0.03062 -0.02784 0.03062
|
|
110 10F+1 -0.03601 -0.05803 0.01705 -0.01288 0.02461
|
|
111 10F-1 -0.05803 -0.03601 0.02461 -0.01288 0.01705
|
|
112 10F+2 0.05733 -0.05733 0.00742 0.00000 -0.00742
|
|
113 10F-2 0.00000 0.00000 -0.05266 0.05266 -0.05266
|
|
114 10F+3 -0.02789 -0.01871 -0.02201 0.02875 -0.01966
|
|
115 10F-3 0.01871 0.02789 0.01966 -0.02875 0.02201
|
|
116 4 H 1S 0.00000 0.00000 -0.04456 0.04456 0.04456
|
|
117 2S 0.00000 0.00000 -0.05418 0.05418 0.05418
|
|
118 3S 0.00000 0.00000 -7.02823 7.02823 7.02823
|
|
119 4S 0.00000 0.00000 -0.14684 0.14684 0.14684
|
|
120 5PX 0.00000 0.11125 -0.02012 0.09975 0.09975
|
|
121 5PY 0.11125 0.00000 0.09975 -0.09975 -0.02012
|
|
122 5PZ -0.11125 0.11125 0.09975 -0.02012 -0.09975
|
|
123 6PX 0.00000 -1.08275 0.21375 -0.98896 -0.98896
|
|
124 6PY -1.08275 0.00000 -0.98896 0.98896 0.21375
|
|
125 6PZ 1.08275 -1.08275 -0.98896 0.21375 0.98896
|
|
126 7PX 0.00000 -0.49094 1.22596 -1.90331 -1.90331
|
|
127 7PY -0.49094 0.00000 -1.90331 1.90331 1.22596
|
|
128 7PZ 0.49094 -0.49094 -1.90331 1.22596 1.90331
|
|
129 8D 0 -0.03157 0.03157 0.01208 0.02415 -0.01208
|
|
130 8D+1 -0.01715 0.00000 0.00645 -0.00645 0.04492
|
|
131 8D-1 0.00000 -0.01715 0.04492 0.00645 0.00645
|
|
132 8D+2 -0.01823 -0.01823 -0.02092 0.00000 -0.02092
|
|
133 8D-2 0.01715 -0.01715 0.00645 0.04492 -0.00645
|
|
134 9D 0 1.01403 -1.01403 -0.19557 -0.39114 0.19557
|
|
135 9D+1 -0.21063 0.00000 0.34735 -0.34735 -0.99209
|
|
136 9D-1 0.00000 -0.21063 -0.99209 0.34735 0.34735
|
|
137 9D+2 0.58545 0.58545 0.33873 0.00000 0.33873
|
|
138 9D-2 0.21063 -0.21063 0.34735 -0.99209 -0.34735
|
|
139 10F 0 0.02075 -0.02075 0.03062 -0.02784 -0.03062
|
|
140 10F+1 -0.03601 0.05803 0.01705 -0.01288 -0.02461
|
|
141 10F-1 0.05803 -0.03601 -0.02461 0.01288 0.01705
|
|
142 10F+2 0.05733 0.05733 0.00742 0.00000 0.00742
|
|
143 10F-2 0.00000 0.00000 0.05266 -0.05266 -0.05266
|
|
144 10F+3 -0.02789 0.01871 -0.02201 0.02875 0.01966
|
|
145 10F-3 -0.01871 0.02789 -0.01966 0.02875 0.02201
|
|
146 5 H 1S 0.00000 0.00000 0.04456 0.04456 -0.04456
|
|
147 2S 0.00000 0.00000 0.05418 0.05418 -0.05418
|
|
148 3S 0.00000 0.00000 7.02823 7.02823 -7.02823
|
|
149 4S 0.00000 0.00000 0.14684 0.14684 -0.14684
|
|
150 5PX 0.00000 0.11125 -0.02012 -0.09975 0.09975
|
|
151 5PY 0.11125 0.00000 0.09975 0.09975 -0.02012
|
|
152 5PZ 0.11125 -0.11125 -0.09975 -0.02012 0.09975
|
|
153 6PX 0.00000 -1.08275 0.21375 0.98896 -0.98896
|
|
154 6PY -1.08275 0.00000 -0.98896 -0.98896 0.21375
|
|
155 6PZ -1.08275 1.08275 0.98896 0.21375 -0.98896
|
|
156 7PX 0.00000 -0.49094 1.22596 1.90331 -1.90331
|
|
157 7PY -0.49094 0.00000 -1.90331 -1.90331 1.22596
|
|
158 7PZ -0.49094 0.49094 1.90331 1.22596 -1.90331
|
|
159 8D 0 0.03157 -0.03157 -0.01208 0.02415 0.01208
|
|
160 8D+1 -0.01715 0.00000 0.00645 0.00645 0.04492
|
|
161 8D-1 0.00000 -0.01715 0.04492 -0.00645 0.00645
|
|
162 8D+2 0.01823 0.01823 0.02092 0.00000 0.02092
|
|
163 8D-2 -0.01715 0.01715 -0.00645 0.04492 0.00645
|
|
164 9D 0 -1.01403 1.01403 0.19557 -0.39114 -0.19557
|
|
165 9D+1 -0.21063 0.00000 0.34735 0.34735 -0.99209
|
|
166 9D-1 0.00000 -0.21063 -0.99209 -0.34735 0.34735
|
|
167 9D+2 -0.58545 -0.58545 -0.33873 0.00000 -0.33873
|
|
168 9D-2 -0.21063 0.21063 -0.34735 -0.99209 0.34735
|
|
169 10F 0 -0.02075 0.02075 -0.03062 -0.02784 0.03062
|
|
170 10F+1 -0.03601 0.05803 0.01705 0.01288 -0.02461
|
|
171 10F-1 0.05803 -0.03601 -0.02461 -0.01288 0.01705
|
|
172 10F+2 -0.05733 -0.05733 -0.00742 0.00000 -0.00742
|
|
173 10F-2 0.00000 0.00000 -0.05266 -0.05266 0.05266
|
|
174 10F+3 -0.02789 0.01871 -0.02201 -0.02875 0.01966
|
|
175 10F-3 -0.01871 0.02789 -0.01966 -0.02875 0.02201
|
|
81 82 83 84 85
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
|
Eigenvalues -- 3.99639 4.11747 4.11747 4.11747 4.12416
|
|
1 1 C 1S -0.09277 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.48060 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.35147 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 13.63713 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 5.27768 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.16020 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.16020 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.16020 0.00000
|
|
9 7PX 0.00000 0.88268 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.88268 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.88268 0.00000
|
|
12 8PX 0.00000 5.44899 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 5.44899 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 5.44899 0.00000
|
|
15 9PX 0.00000 0.73415 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.73415 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.73415 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00047
|
|
19 10D+1 0.00000 0.00000 -0.12229 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.12229 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00031
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.12229 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 2.32552
|
|
24 11D+1 0.00000 0.00000 4.11497 0.00000 0.00000
|
|
25 11D-1 0.00000 4.11497 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 1.53962
|
|
27 11D-2 0.00000 0.00000 0.00000 4.11497 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 3.10433
|
|
29 12D+1 0.00000 0.00000 2.59940 0.00000 0.00000
|
|
30 12D-1 0.00000 2.59940 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 2.05523
|
|
32 12D-2 0.00000 0.00000 0.00000 2.59940 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.01377 0.00000
|
|
34 13F+1 0.00000 0.00843 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00843 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.08992 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.01089 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.01089 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -2.26286 0.00000
|
|
41 14F+1 0.00000 1.38571 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 1.38571 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.14373 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -1.78895 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 1.78895 0.00000 0.00000
|
|
47 15G 0 -0.07238 0.00000 0.00000 0.00000 -0.06126
|
|
48 15G+1 0.00000 0.00000 -0.04976 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.04976 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.06283
|
|
51 15G-2 0.00000 0.00000 0.00000 0.14075 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.13166 0.00000 0.00000
|
|
53 15G-3 0.00000 0.13166 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.06117 0.00000 0.00000 0.00000 0.07248
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.05677 0.00737 0.00737 0.00737 0.00000
|
|
57 2S 0.08378 -1.58384 -1.58384 -1.58384 0.00000
|
|
58 3S -4.77577 -4.41001 -4.41001 -4.41001 0.00000
|
|
59 4S -0.46115 -0.12389 -0.12389 -0.12389 0.00000
|
|
60 5PX -0.05806 -0.13135 -0.04586 -0.04586 0.00427
|
|
61 5PY -0.05806 -0.04586 -0.13135 -0.04586 -0.06254
|
|
62 5PZ -0.05806 -0.04586 -0.04586 -0.13135 0.05827
|
|
63 6PX 0.57960 1.48830 0.56543 0.56543 -0.03869
|
|
64 6PY 0.57960 0.56543 1.48830 0.56543 0.56607
|
|
65 6PZ 0.57960 0.56543 0.56543 1.48830 -0.52738
|
|
66 7PX 1.24606 1.34564 0.67742 0.67742 -0.09052
|
|
67 7PY 1.24606 0.67742 1.34564 0.67742 1.32456
|
|
68 7PZ 1.24606 0.67742 0.67742 1.34564 -1.23404
|
|
69 8D 0 0.00000 -0.02001 -0.02001 0.04001 -0.05231
|
|
70 8D+1 0.04448 0.00322 -0.04734 0.00322 -0.05721
|
|
71 8D-1 0.04448 -0.04734 0.00322 0.00322 0.00391
|
|
72 8D+2 0.00000 0.03465 -0.03465 0.00000 -0.03463
|
|
73 8D-2 0.04448 0.00322 0.00322 -0.04734 0.05330
|
|
74 9D 0 0.00000 0.25203 0.25203 -0.50406 0.69236
|
|
75 9D+1 -0.65616 -0.64928 0.11742 -0.64928 0.70316
|
|
76 9D-1 -0.65616 0.11742 -0.64928 -0.64928 -0.04805
|
|
77 9D+2 0.00000 -0.43652 0.43652 0.00000 0.45838
|
|
78 9D-2 -0.65616 -0.64928 -0.64928 0.11742 -0.65510
|
|
79 10F 0 -0.01084 -0.00275 -0.00275 -0.02257 -0.02292
|
|
80 10F+1 0.00664 0.01382 -0.01268 0.01605 -0.00590
|
|
81 10F-1 0.00664 -0.01268 0.01382 0.01605 -0.01816
|
|
82 10F+2 0.00000 0.01817 -0.01817 0.00000 -0.00484
|
|
83 10F-2 -0.03511 0.02226 0.02226 0.02226 0.00000
|
|
84 10F+3 -0.00857 -0.01784 -0.01330 0.00895 -0.00669
|
|
85 10F-3 0.00857 0.01330 0.01784 -0.00895 -0.01705
|
|
86 3 H 1S -0.05677 -0.00737 -0.00737 0.00737 0.00000
|
|
87 2S 0.08378 1.58384 1.58384 -1.58384 0.00000
|
|
88 3S -4.77577 4.41001 4.41001 -4.41001 0.00000
|
|
89 4S -0.46115 0.12389 0.12389 -0.12389 0.00000
|
|
90 5PX 0.05806 -0.13135 -0.04586 0.04586 -0.00427
|
|
91 5PY 0.05806 -0.04586 -0.13135 0.04586 0.06254
|
|
92 5PZ -0.05806 0.04586 0.04586 -0.13135 0.05827
|
|
93 6PX -0.57960 1.48830 0.56543 -0.56543 0.03869
|
|
94 6PY -0.57960 0.56543 1.48830 -0.56543 -0.56607
|
|
95 6PZ 0.57960 -0.56543 -0.56543 1.48830 -0.52738
|
|
96 7PX -1.24606 1.34564 0.67742 -0.67742 0.09052
|
|
97 7PY -1.24606 0.67742 1.34564 -0.67742 -1.32456
|
|
98 7PZ 1.24606 -0.67742 -0.67742 1.34564 -1.23404
|
|
99 8D 0 0.00000 0.02001 0.02001 0.04001 -0.05231
|
|
100 8D+1 -0.04448 0.00322 -0.04734 -0.00322 0.05721
|
|
101 8D-1 -0.04448 -0.04734 0.00322 -0.00322 -0.00391
|
|
102 8D+2 0.00000 -0.03465 0.03465 0.00000 -0.03463
|
|
103 8D-2 0.04448 -0.00322 -0.00322 -0.04734 0.05330
|
|
104 9D 0 0.00000 -0.25203 -0.25203 -0.50406 0.69236
|
|
105 9D+1 0.65616 -0.64928 0.11742 0.64928 -0.70316
|
|
106 9D-1 0.65616 0.11742 -0.64928 0.64928 0.04805
|
|
107 9D+2 0.00000 0.43652 -0.43652 0.00000 0.45838
|
|
108 9D-2 -0.65616 0.64928 0.64928 0.11742 -0.65510
|
|
109 10F 0 -0.01084 0.00275 0.00275 -0.02257 -0.02292
|
|
110 10F+1 -0.00664 0.01382 -0.01268 -0.01605 0.00590
|
|
111 10F-1 -0.00664 -0.01268 0.01382 -0.01605 0.01816
|
|
112 10F+2 0.00000 -0.01817 0.01817 0.00000 -0.00484
|
|
113 10F-2 -0.03511 -0.02226 -0.02226 0.02226 0.00000
|
|
114 10F+3 0.00857 -0.01784 -0.01330 -0.00895 0.00669
|
|
115 10F-3 -0.00857 0.01330 0.01784 0.00895 0.01705
|
|
116 4 H 1S -0.05677 0.00737 -0.00737 -0.00737 0.00000
|
|
117 2S 0.08378 -1.58384 1.58384 1.58384 0.00000
|
|
118 3S -4.77577 -4.41001 4.41001 4.41001 0.00000
|
|
119 4S -0.46115 -0.12389 0.12389 0.12389 0.00000
|
|
120 5PX -0.05806 -0.13135 0.04586 0.04586 0.00427
|
|
121 5PY 0.05806 0.04586 -0.13135 -0.04586 0.06254
|
|
122 5PZ 0.05806 0.04586 -0.04586 -0.13135 -0.05827
|
|
123 6PX 0.57960 1.48830 -0.56543 -0.56543 -0.03869
|
|
124 6PY -0.57960 -0.56543 1.48830 0.56543 -0.56607
|
|
125 6PZ -0.57960 -0.56543 0.56543 1.48830 0.52738
|
|
126 7PX 1.24606 1.34564 -0.67742 -0.67742 -0.09052
|
|
127 7PY -1.24606 -0.67742 1.34564 0.67742 -1.32456
|
|
128 7PZ -1.24606 -0.67742 0.67742 1.34564 1.23404
|
|
129 8D 0 0.00000 -0.02001 0.02001 -0.04001 -0.05231
|
|
130 8D+1 -0.04448 -0.00322 -0.04734 0.00322 0.05721
|
|
131 8D-1 0.04448 -0.04734 -0.00322 -0.00322 0.00391
|
|
132 8D+2 0.00000 0.03465 0.03465 0.00000 -0.03463
|
|
133 8D-2 -0.04448 -0.00322 0.00322 -0.04734 -0.05330
|
|
134 9D 0 0.00000 0.25203 -0.25203 0.50406 0.69236
|
|
135 9D+1 0.65616 0.64928 0.11742 -0.64928 -0.70316
|
|
136 9D-1 -0.65616 0.11742 0.64928 0.64928 -0.04805
|
|
137 9D+2 0.00000 -0.43652 -0.43652 0.00000 0.45838
|
|
138 9D-2 0.65616 0.64928 -0.64928 0.11742 0.65510
|
|
139 10F 0 0.01084 0.00275 -0.00275 -0.02257 0.02292
|
|
140 10F+1 0.00664 0.01382 0.01268 -0.01605 -0.00590
|
|
141 10F-1 -0.00664 0.01268 0.01382 0.01605 0.01816
|
|
142 10F+2 0.00000 -0.01817 -0.01817 0.00000 0.00484
|
|
143 10F-2 -0.03511 0.02226 -0.02226 -0.02226 0.00000
|
|
144 10F+3 -0.00857 -0.01784 0.01330 -0.00895 -0.00669
|
|
145 10F-3 -0.00857 -0.01330 0.01784 -0.00895 0.01705
|
|
146 5 H 1S -0.05677 -0.00737 0.00737 -0.00737 0.00000
|
|
147 2S 0.08378 1.58384 -1.58384 1.58384 0.00000
|
|
148 3S -4.77577 4.41001 -4.41001 4.41001 0.00000
|
|
149 4S -0.46115 0.12389 -0.12389 0.12389 0.00000
|
|
150 5PX 0.05806 -0.13135 0.04586 -0.04586 -0.00427
|
|
151 5PY -0.05806 0.04586 -0.13135 0.04586 -0.06254
|
|
152 5PZ 0.05806 -0.04586 0.04586 -0.13135 -0.05827
|
|
153 6PX -0.57960 1.48830 -0.56543 0.56543 0.03869
|
|
154 6PY 0.57960 -0.56543 1.48830 -0.56543 0.56607
|
|
155 6PZ -0.57960 0.56543 -0.56543 1.48830 0.52738
|
|
156 7PX -1.24606 1.34564 -0.67742 0.67742 0.09052
|
|
157 7PY 1.24606 -0.67742 1.34564 -0.67742 1.32456
|
|
158 7PZ -1.24606 0.67742 -0.67742 1.34564 1.23404
|
|
159 8D 0 0.00000 0.02001 -0.02001 -0.04001 -0.05231
|
|
160 8D+1 0.04448 -0.00322 -0.04734 -0.00322 -0.05721
|
|
161 8D-1 -0.04448 -0.04734 -0.00322 0.00322 -0.00391
|
|
162 8D+2 0.00000 -0.03465 -0.03465 0.00000 -0.03463
|
|
163 8D-2 -0.04448 0.00322 -0.00322 -0.04734 -0.05330
|
|
164 9D 0 0.00000 -0.25203 0.25203 0.50406 0.69236
|
|
165 9D+1 -0.65616 0.64928 0.11742 0.64928 0.70316
|
|
166 9D-1 0.65616 0.11742 0.64928 -0.64928 0.04805
|
|
167 9D+2 0.00000 0.43652 0.43652 0.00000 0.45838
|
|
168 9D-2 0.65616 -0.64928 0.64928 0.11742 0.65510
|
|
169 10F 0 0.01084 -0.00275 0.00275 -0.02257 0.02292
|
|
170 10F+1 -0.00664 0.01382 0.01268 0.01605 0.00590
|
|
171 10F-1 0.00664 0.01268 0.01382 -0.01605 -0.01816
|
|
172 10F+2 0.00000 0.01817 0.01817 0.00000 0.00484
|
|
173 10F-2 -0.03511 -0.02226 0.02226 -0.02226 0.00000
|
|
174 10F+3 0.00857 -0.01784 0.01330 0.00895 0.00669
|
|
175 10F-3 0.00857 -0.01330 0.01784 0.00895 -0.01705
|
|
86 87 88 89 90
|
|
(E)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 4.12416 5.59012 5.59012 5.66801 5.66801
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.62100 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.62100
|
|
9 7PX 0.00000 0.00000 0.00000 -1.31462 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.31462
|
|
12 8PX 0.00000 0.00000 0.00000 7.18272 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 7.18272
|
|
15 9PX 0.00000 0.00000 0.00000 1.07119 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 1.07119
|
|
18 10D 0 0.00031 0.23271 0.11442 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.07926 0.00000
|
|
21 10D+2 -0.00047 -0.11442 0.23271 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.07926
|
|
23 11D 0 -1.53962 0.24598 0.12095 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.95593 0.00000
|
|
26 11D+2 2.32552 -0.12095 0.24598 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.95593
|
|
28 12D 0 -2.05523 0.11758 0.05781 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.92891 0.00000
|
|
31 12D+2 3.10433 -0.05781 0.11758 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.92891
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.32199
|
|
34 13F+1 0.00000 0.00000 0.00000 0.19718 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.25456 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.99706
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.61057 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.78824 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.04055 -0.44281 -0.21773 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.35295 0.00000
|
|
50 15G+2 0.09490 -0.33730 0.68599 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.99830
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.93383 0.00000
|
|
54 15G+4 -0.04799 0.52394 0.25762 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.15162 0.15162
|
|
57 2S 0.00000 0.00000 0.00000 -0.30579 -0.30579
|
|
58 3S 0.00000 0.00000 0.00000 -2.52890 -2.52890
|
|
59 4S 0.00000 0.00000 0.00000 -0.38351 -0.38351
|
|
60 5PX 0.06975 -0.04914 0.03292 0.04275 0.01290
|
|
61 5PY -0.03117 -0.00394 -0.05902 0.01290 0.01290
|
|
62 5PZ -0.03858 0.05308 0.02610 0.01290 0.04275
|
|
63 6PX -0.63130 0.18025 -0.12075 -0.55519 0.23768
|
|
64 6PY 0.28215 0.01444 0.21648 0.23768 0.23768
|
|
65 6PZ 0.34915 -0.19470 -0.09573 0.23768 -0.55519
|
|
66 7PX -1.47721 0.01349 -0.00904 -0.17157 0.84587
|
|
67 7PY 0.66021 0.00108 0.01621 0.84587 0.84587
|
|
68 7PZ 0.81700 -0.01457 -0.00717 0.84587 -0.17157
|
|
69 8D 0 0.03463 -0.06679 -0.03284 -0.01116 0.02232
|
|
70 8D+1 -0.02852 0.00139 0.02090 -0.00921 -0.00921
|
|
71 8D-1 0.06380 0.01740 -0.01166 -0.08248 -0.00921
|
|
72 8D+2 -0.05231 0.03284 -0.06679 0.01933 0.00000
|
|
73 8D-2 -0.03529 -0.01879 -0.00924 -0.00921 -0.08248
|
|
74 9D 0 -0.45838 0.19262 0.09471 -0.24620 0.49241
|
|
75 9D+1 0.35048 -0.00257 -0.03846 0.31593 0.31593
|
|
76 9D-1 -0.78419 -0.03202 0.02145 -0.35317 0.31593
|
|
77 9D+2 0.69236 -0.09471 0.19262 0.42644 0.00000
|
|
78 9D-2 0.43371 0.03459 0.01701 0.31593 -0.35317
|
|
79 10F 0 0.01517 0.13148 0.06465 0.11766 0.05512
|
|
80 10F+1 0.01723 0.04461 -0.09462 -0.03375 -0.21522
|
|
81 10F-1 -0.00130 -0.04770 0.09310 0.07112 -0.21522
|
|
82 10F+2 -0.00732 0.03002 -0.06106 -0.18109 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.04829 0.04829
|
|
84 10F+3 -0.02136 -0.11942 0.02985 0.04357 -0.01788
|
|
85 10F-3 -0.01450 0.04928 0.11280 -0.20392 0.01788
|
|
86 3 H 1S 0.00000 0.00000 0.00000 -0.15162 0.15162
|
|
87 2S 0.00000 0.00000 0.00000 0.30579 -0.30579
|
|
88 3S 0.00000 0.00000 0.00000 2.52890 -2.52890
|
|
89 4S 0.00000 0.00000 0.00000 0.38351 -0.38351
|
|
90 5PX -0.06975 0.04914 -0.03292 0.04275 -0.01290
|
|
91 5PY 0.03117 0.00394 0.05902 0.01290 -0.01290
|
|
92 5PZ -0.03858 0.05308 0.02610 -0.01290 0.04275
|
|
93 6PX 0.63130 -0.18025 0.12075 -0.55519 -0.23768
|
|
94 6PY -0.28215 -0.01444 -0.21648 0.23768 -0.23768
|
|
95 6PZ 0.34915 -0.19470 -0.09573 -0.23768 -0.55519
|
|
96 7PX 1.47721 -0.01349 0.00904 -0.17157 -0.84587
|
|
97 7PY -0.66021 -0.00108 -0.01621 0.84587 -0.84587
|
|
98 7PZ 0.81700 -0.01457 -0.00717 -0.84587 -0.17157
|
|
99 8D 0 0.03463 -0.06679 -0.03284 0.01116 0.02232
|
|
100 8D+1 0.02852 -0.00139 -0.02090 -0.00921 0.00921
|
|
101 8D-1 -0.06380 -0.01740 0.01166 -0.08248 0.00921
|
|
102 8D+2 -0.05231 0.03284 -0.06679 -0.01933 0.00000
|
|
103 8D-2 -0.03529 -0.01879 -0.00924 0.00921 -0.08248
|
|
104 9D 0 -0.45838 0.19262 0.09471 0.24620 0.49241
|
|
105 9D+1 -0.35048 0.00257 0.03846 0.31593 -0.31593
|
|
106 9D-1 0.78419 0.03202 -0.02145 -0.35317 -0.31593
|
|
107 9D+2 0.69236 -0.09471 0.19262 -0.42644 0.00000
|
|
108 9D-2 0.43371 0.03459 0.01701 -0.31593 -0.35317
|
|
109 10F 0 0.01517 0.13148 0.06465 -0.11766 0.05512
|
|
110 10F+1 -0.01723 -0.04461 0.09462 -0.03375 0.21522
|
|
111 10F-1 0.00130 0.04770 -0.09310 0.07112 0.21522
|
|
112 10F+2 -0.00732 0.03002 -0.06106 0.18109 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 -0.04829 0.04829
|
|
114 10F+3 0.02136 0.11942 -0.02985 0.04357 0.01788
|
|
115 10F-3 0.01450 -0.04928 -0.11280 -0.20392 -0.01788
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.15162 -0.15162
|
|
117 2S 0.00000 0.00000 0.00000 -0.30579 0.30579
|
|
118 3S 0.00000 0.00000 0.00000 -2.52890 2.52890
|
|
119 4S 0.00000 0.00000 0.00000 -0.38351 0.38351
|
|
120 5PX 0.06975 -0.04914 0.03292 0.04275 -0.01290
|
|
121 5PY 0.03117 0.00394 0.05902 -0.01290 0.01290
|
|
122 5PZ 0.03858 -0.05308 -0.02610 -0.01290 0.04275
|
|
123 6PX -0.63130 0.18025 -0.12075 -0.55519 -0.23768
|
|
124 6PY -0.28215 -0.01444 -0.21648 -0.23768 0.23768
|
|
125 6PZ -0.34915 0.19470 0.09573 -0.23768 -0.55519
|
|
126 7PX -1.47721 0.01349 -0.00904 -0.17157 -0.84587
|
|
127 7PY -0.66021 -0.00108 -0.01621 -0.84587 0.84587
|
|
128 7PZ -0.81700 0.01457 0.00717 -0.84587 -0.17157
|
|
129 8D 0 0.03463 -0.06679 -0.03284 -0.01116 -0.02232
|
|
130 8D+1 0.02852 -0.00139 -0.02090 0.00921 -0.00921
|
|
131 8D-1 0.06380 0.01740 -0.01166 -0.08248 0.00921
|
|
132 8D+2 -0.05231 0.03284 -0.06679 0.01933 0.00000
|
|
133 8D-2 0.03529 0.01879 0.00924 0.00921 -0.08248
|
|
134 9D 0 -0.45838 0.19262 0.09471 -0.24620 -0.49241
|
|
135 9D+1 -0.35048 0.00257 0.03846 -0.31593 0.31593
|
|
136 9D-1 -0.78419 -0.03202 0.02145 -0.35317 -0.31593
|
|
137 9D+2 0.69236 -0.09471 0.19262 0.42644 0.00000
|
|
138 9D-2 -0.43371 -0.03459 -0.01701 -0.31593 -0.35317
|
|
139 10F 0 -0.01517 -0.13148 -0.06465 -0.11766 0.05512
|
|
140 10F+1 0.01723 0.04461 -0.09462 -0.03375 0.21522
|
|
141 10F-1 0.00130 0.04770 -0.09310 -0.07112 -0.21522
|
|
142 10F+2 0.00732 -0.03002 0.06106 0.18109 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.04829 -0.04829
|
|
144 10F+3 -0.02136 -0.11942 0.02985 0.04357 0.01788
|
|
145 10F-3 0.01450 -0.04928 -0.11280 0.20392 0.01788
|
|
146 5 H 1S 0.00000 0.00000 0.00000 -0.15162 -0.15162
|
|
147 2S 0.00000 0.00000 0.00000 0.30579 0.30579
|
|
148 3S 0.00000 0.00000 0.00000 2.52890 2.52890
|
|
149 4S 0.00000 0.00000 0.00000 0.38351 0.38351
|
|
150 5PX -0.06975 0.04914 -0.03292 0.04275 0.01290
|
|
151 5PY -0.03117 -0.00394 -0.05902 -0.01290 -0.01290
|
|
152 5PZ 0.03858 -0.05308 -0.02610 0.01290 0.04275
|
|
153 6PX 0.63130 -0.18025 0.12075 -0.55519 0.23768
|
|
154 6PY 0.28215 0.01444 0.21648 -0.23768 -0.23768
|
|
155 6PZ -0.34915 0.19470 0.09573 0.23768 -0.55519
|
|
156 7PX 1.47721 -0.01349 0.00904 -0.17157 0.84587
|
|
157 7PY 0.66021 0.00108 0.01621 -0.84587 -0.84587
|
|
158 7PZ -0.81700 0.01457 0.00717 0.84587 -0.17157
|
|
159 8D 0 0.03463 -0.06679 -0.03284 0.01116 -0.02232
|
|
160 8D+1 -0.02852 0.00139 0.02090 0.00921 0.00921
|
|
161 8D-1 -0.06380 -0.01740 0.01166 -0.08248 -0.00921
|
|
162 8D+2 -0.05231 0.03284 -0.06679 -0.01933 0.00000
|
|
163 8D-2 0.03529 0.01879 0.00924 -0.00921 -0.08248
|
|
164 9D 0 -0.45838 0.19262 0.09471 0.24620 -0.49241
|
|
165 9D+1 0.35048 -0.00257 -0.03846 -0.31593 -0.31593
|
|
166 9D-1 0.78419 0.03202 -0.02145 -0.35317 0.31593
|
|
167 9D+2 0.69236 -0.09471 0.19262 -0.42644 0.00000
|
|
168 9D-2 -0.43371 -0.03459 -0.01701 0.31593 -0.35317
|
|
169 10F 0 -0.01517 -0.13148 -0.06465 0.11766 0.05512
|
|
170 10F+1 -0.01723 -0.04461 0.09462 -0.03375 -0.21522
|
|
171 10F-1 -0.00130 -0.04770 0.09310 -0.07112 0.21522
|
|
172 10F+2 0.00732 -0.03002 0.06106 -0.18109 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 -0.04829 -0.04829
|
|
174 10F+3 0.02136 0.11942 -0.02985 0.04357 -0.01788
|
|
175 10F-3 -0.01450 0.04928 0.11280 0.20392 -0.01788
|
|
91 92 93 94 95
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (A2)--V
|
|
Eigenvalues -- 5.66801 5.72241 5.72241 5.72241 6.20574
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.62100 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -1.31462 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 7.18272 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 1.07119 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.07926 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.95593 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.92891 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.41446 0.00000
|
|
35 13F-1 0.19718 0.00000 -0.41446 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.52426 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.32104 0.00000
|
|
39 13F-3 0.25456 0.00000 0.32104 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 1.32399 0.00000
|
|
42 14F-1 -0.61057 0.00000 1.32399 0.00000 0.00000
|
|
43 14F+2 0.00000 1.67474 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.02556 0.00000
|
|
46 14F-3 -0.78824 0.00000 -1.02556 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.35295 0.00000 0.67444 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.67444 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.93383 0.00000 -0.25491 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.25491 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.72100 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.15162 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.30579 0.00000 0.00000 0.00000 0.00000
|
|
58 3S -2.52890 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -0.38351 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.01290 -0.00447 0.00447 0.00000 0.00000
|
|
61 5PY 0.04275 0.00447 0.00000 0.00447 0.00000
|
|
62 5PZ 0.01290 0.00000 -0.00447 -0.00447 0.00000
|
|
63 6PX 0.23768 -0.40233 0.40233 0.00000 0.00000
|
|
64 6PY -0.55519 0.40233 0.00000 0.40233 0.00000
|
|
65 6PZ 0.23768 0.00000 -0.40233 -0.40233 0.00000
|
|
66 7PX 0.84587 -0.27898 0.27898 0.00000 0.00000
|
|
67 7PY -0.17157 0.27898 0.00000 0.27898 0.00000
|
|
68 7PZ 0.84587 0.00000 -0.27898 -0.27898 0.00000
|
|
69 8D 0 -0.01116 0.00000 0.10101 0.10101 0.00000
|
|
70 8D+1 -0.08248 0.01493 0.00000 0.01493 0.00000
|
|
71 8D-1 -0.00921 -0.01493 0.01493 0.00000 0.00000
|
|
72 8D+2 -0.01933 0.11664 -0.05832 0.05832 0.00000
|
|
73 8D-2 -0.00921 0.00000 -0.01493 -0.01493 0.00000
|
|
74 9D 0 -0.24620 0.00000 0.29240 0.29240 0.00000
|
|
75 9D+1 -0.35317 0.13240 0.00000 0.13240 0.00000
|
|
76 9D-1 0.31593 -0.13240 0.13240 0.00000 0.00000
|
|
77 9D+2 -0.42644 0.33764 -0.16882 0.16882 0.00000
|
|
78 9D-2 0.31593 0.00000 -0.13240 -0.13240 0.00000
|
|
79 10F 0 0.11766 0.00000 -0.15814 -0.15814 0.00000
|
|
80 10F+1 0.07112 0.00669 -0.18699 -0.15852 -0.22989
|
|
81 10F-1 -0.03375 -0.00669 -0.15852 -0.18699 0.22989
|
|
82 10F+2 0.18109 -0.20051 0.11403 -0.11403 0.29080
|
|
83 10F-2 0.04829 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.20392 -0.19485 0.05519 -0.12279 -0.17807
|
|
85 10F-3 -0.04357 -0.19485 0.12279 -0.05519 -0.17807
|
|
86 3 H 1S -0.15162 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.30579 0.00000 0.00000 0.00000 0.00000
|
|
88 3S 2.52890 0.00000 0.00000 0.00000 0.00000
|
|
89 4S 0.38351 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.01290 0.00447 0.00447 0.00000 0.00000
|
|
91 5PY 0.04275 -0.00447 0.00000 0.00447 0.00000
|
|
92 5PZ -0.01290 0.00000 0.00447 0.00447 0.00000
|
|
93 6PX 0.23768 0.40233 0.40233 0.00000 0.00000
|
|
94 6PY -0.55519 -0.40233 0.00000 0.40233 0.00000
|
|
95 6PZ -0.23768 0.00000 0.40233 0.40233 0.00000
|
|
96 7PX 0.84587 0.27898 0.27898 0.00000 0.00000
|
|
97 7PY -0.17157 -0.27898 0.00000 0.27898 0.00000
|
|
98 7PZ -0.84587 0.00000 0.27898 0.27898 0.00000
|
|
99 8D 0 0.01116 0.00000 -0.10101 -0.10101 0.00000
|
|
100 8D+1 -0.08248 -0.01493 0.00000 0.01493 0.00000
|
|
101 8D-1 -0.00921 0.01493 0.01493 0.00000 0.00000
|
|
102 8D+2 0.01933 0.11664 0.05832 -0.05832 0.00000
|
|
103 8D-2 0.00921 0.00000 0.01493 0.01493 0.00000
|
|
104 9D 0 0.24620 0.00000 -0.29240 -0.29240 0.00000
|
|
105 9D+1 -0.35317 -0.13240 0.00000 0.13240 0.00000
|
|
106 9D-1 0.31593 0.13240 0.13240 0.00000 0.00000
|
|
107 9D+2 0.42644 0.33764 0.16882 -0.16882 0.00000
|
|
108 9D-2 -0.31593 0.00000 0.13240 0.13240 0.00000
|
|
109 10F 0 -0.11766 0.00000 0.15814 0.15814 0.00000
|
|
110 10F+1 0.07112 -0.00669 -0.18699 -0.15852 0.22989
|
|
111 10F-1 -0.03375 0.00669 -0.15852 -0.18699 -0.22989
|
|
112 10F+2 -0.18109 -0.20051 -0.11403 0.11403 0.29080
|
|
113 10F-2 -0.04829 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.20392 0.19485 0.05519 -0.12279 0.17807
|
|
115 10F-3 -0.04357 0.19485 0.12279 -0.05519 0.17807
|
|
116 4 H 1S -0.15162 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.30579 0.00000 0.00000 0.00000 0.00000
|
|
118 3S 2.52890 0.00000 0.00000 0.00000 0.00000
|
|
119 4S 0.38351 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX -0.01290 0.00447 -0.00447 0.00000 0.00000
|
|
121 5PY 0.04275 0.00447 0.00000 -0.00447 0.00000
|
|
122 5PZ 0.01290 0.00000 -0.00447 0.00447 0.00000
|
|
123 6PX -0.23768 0.40233 -0.40233 0.00000 0.00000
|
|
124 6PY -0.55519 0.40233 0.00000 -0.40233 0.00000
|
|
125 6PZ 0.23768 0.00000 -0.40233 0.40233 0.00000
|
|
126 7PX -0.84587 0.27898 -0.27898 0.00000 0.00000
|
|
127 7PY -0.17157 0.27898 0.00000 -0.27898 0.00000
|
|
128 7PZ 0.84587 0.00000 -0.27898 0.27898 0.00000
|
|
129 8D 0 0.01116 0.00000 -0.10101 0.10101 0.00000
|
|
130 8D+1 -0.08248 0.01493 0.00000 -0.01493 0.00000
|
|
131 8D-1 0.00921 0.01493 -0.01493 0.00000 0.00000
|
|
132 8D+2 0.01933 -0.11664 0.05832 0.05832 0.00000
|
|
133 8D-2 -0.00921 0.00000 -0.01493 0.01493 0.00000
|
|
134 9D 0 0.24620 0.00000 -0.29240 0.29240 0.00000
|
|
135 9D+1 -0.35317 0.13240 0.00000 -0.13240 0.00000
|
|
136 9D-1 -0.31593 0.13240 -0.13240 0.00000 0.00000
|
|
137 9D+2 0.42644 -0.33764 0.16882 0.16882 0.00000
|
|
138 9D-2 0.31593 0.00000 -0.13240 0.13240 0.00000
|
|
139 10F 0 0.11766 0.00000 -0.15814 0.15814 0.00000
|
|
140 10F+1 -0.07112 -0.00669 0.18699 -0.15852 -0.22989
|
|
141 10F-1 -0.03375 -0.00669 -0.15852 0.18699 -0.22989
|
|
142 10F+2 0.18109 -0.20051 0.11403 0.11403 -0.29080
|
|
143 10F-2 -0.04829 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 -0.20392 0.19485 -0.05519 -0.12279 -0.17807
|
|
145 10F-3 -0.04357 -0.19485 0.12279 0.05519 0.17807
|
|
146 5 H 1S 0.15162 0.00000 0.00000 0.00000 0.00000
|
|
147 2S -0.30579 0.00000 0.00000 0.00000 0.00000
|
|
148 3S -2.52890 0.00000 0.00000 0.00000 0.00000
|
|
149 4S -0.38351 0.00000 0.00000 0.00000 0.00000
|
|
150 5PX -0.01290 -0.00447 -0.00447 0.00000 0.00000
|
|
151 5PY 0.04275 -0.00447 0.00000 -0.00447 0.00000
|
|
152 5PZ -0.01290 0.00000 0.00447 -0.00447 0.00000
|
|
153 6PX -0.23768 -0.40233 -0.40233 0.00000 0.00000
|
|
154 6PY -0.55519 -0.40233 0.00000 -0.40233 0.00000
|
|
155 6PZ -0.23768 0.00000 0.40233 -0.40233 0.00000
|
|
156 7PX -0.84587 -0.27898 -0.27898 0.00000 0.00000
|
|
157 7PY -0.17157 -0.27898 0.00000 -0.27898 0.00000
|
|
158 7PZ -0.84587 0.00000 0.27898 -0.27898 0.00000
|
|
159 8D 0 -0.01116 0.00000 0.10101 -0.10101 0.00000
|
|
160 8D+1 -0.08248 -0.01493 0.00000 -0.01493 0.00000
|
|
161 8D-1 0.00921 -0.01493 -0.01493 0.00000 0.00000
|
|
162 8D+2 -0.01933 -0.11664 -0.05832 -0.05832 0.00000
|
|
163 8D-2 0.00921 0.00000 0.01493 -0.01493 0.00000
|
|
164 9D 0 -0.24620 0.00000 0.29240 -0.29240 0.00000
|
|
165 9D+1 -0.35317 -0.13240 0.00000 -0.13240 0.00000
|
|
166 9D-1 -0.31593 -0.13240 -0.13240 0.00000 0.00000
|
|
167 9D+2 -0.42644 -0.33764 -0.16882 -0.16882 0.00000
|
|
168 9D-2 -0.31593 0.00000 0.13240 -0.13240 0.00000
|
|
169 10F 0 -0.11766 0.00000 0.15814 -0.15814 0.00000
|
|
170 10F+1 -0.07112 0.00669 0.18699 -0.15852 0.22989
|
|
171 10F-1 -0.03375 0.00669 -0.15852 0.18699 0.22989
|
|
172 10F+2 -0.18109 -0.20051 -0.11403 -0.11403 -0.29080
|
|
173 10F-2 0.04829 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 -0.20392 -0.19485 -0.05519 -0.12279 0.17807
|
|
175 10F-3 -0.04357 0.19485 0.12279 0.05519 -0.17807
|
|
96 97 98 99 100
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 6.24555 6.24555 6.24555 6.32175 6.32175
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.52051 0.00000 0.00000
|
|
7 6PY 0.00000 0.52051 0.00000 0.00000 0.00000
|
|
8 6PZ 0.52051 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -1.08182 0.00000 0.00000
|
|
10 7PY 0.00000 -1.08182 0.00000 0.00000 0.00000
|
|
11 7PZ -1.08182 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 1.69175 0.00000 0.00000
|
|
13 8PY 0.00000 1.69175 0.00000 0.00000 0.00000
|
|
14 8PZ 1.69175 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.33143 0.00000 0.00000
|
|
16 9PY 0.00000 0.33143 0.00000 0.00000 0.00000
|
|
17 9PZ 0.33143 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.14723 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.14723 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.14723 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.55823 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.55823 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.55823 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.34203 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.34203 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.34203 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.06768 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.04145 0.00000 0.00000
|
|
35 13F-1 0.00000 0.04145 0.00000 -0.12569 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.15899
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.05351 0.00000 0.00000
|
|
39 13F-3 0.00000 0.05351 0.00000 0.09736 0.00000
|
|
40 14F 0 0.49949 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.30587 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.30587 0.00000 0.46158 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.58386
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.39488 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.39488 0.00000 -0.35754 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.03111 0.00000 0.00141 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.03111 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.08799 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.08231 0.00000 -0.00053 0.00000
|
|
53 15G-3 0.00000 0.00000 0.08231 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00151
|
|
56 2 H 1S 0.15781 0.15781 0.15781 0.00000 0.00000
|
|
57 2S 0.05650 0.05650 0.05650 0.00000 0.00000
|
|
58 3S -0.55854 -0.55854 -0.55854 0.00000 0.00000
|
|
59 4S -0.21382 -0.21382 -0.21382 0.00000 0.00000
|
|
60 5PX 0.06716 0.06716 0.04016 0.06124 -0.06124
|
|
61 5PY 0.06716 0.04016 0.06716 0.00000 0.06124
|
|
62 5PZ 0.04016 0.06716 0.06716 -0.06124 0.00000
|
|
63 6PX -0.14298 -0.14298 -0.33186 0.06513 -0.06513
|
|
64 6PY -0.14298 -0.33186 -0.14298 0.00000 0.06513
|
|
65 6PZ -0.33186 -0.14298 -0.14298 -0.06513 0.00000
|
|
66 7PX 0.23562 0.23562 0.04603 0.12388 -0.12388
|
|
67 7PY 0.23562 0.04603 0.23562 0.00000 0.12388
|
|
68 7PZ 0.04603 0.23562 0.23562 -0.12388 0.00000
|
|
69 8D 0 -0.00520 0.00260 0.00260 0.00802 0.00000
|
|
70 8D+1 -0.01931 -0.02297 -0.01931 0.00000 0.04495
|
|
71 8D-1 -0.01931 -0.01931 -0.02297 0.04495 -0.04495
|
|
72 8D+2 0.00000 0.00450 -0.00450 -0.00463 0.00926
|
|
73 8D-2 -0.02297 -0.01931 -0.01931 -0.04495 0.00000
|
|
74 9D 0 0.06857 -0.03428 -0.03428 0.10963 0.00000
|
|
75 9D+1 0.15970 -0.03756 0.15970 0.00000 0.03178
|
|
76 9D-1 0.15970 0.15970 -0.03756 0.03178 -0.03178
|
|
77 9D+2 0.00000 -0.05938 0.05938 -0.06330 0.12659
|
|
78 9D-2 -0.03756 0.15970 0.15970 -0.03178 0.00000
|
|
79 10F 0 -0.23888 -0.11006 -0.11006 0.12971 0.00000
|
|
80 10F+1 0.00727 0.12753 0.14629 0.21422 0.05536
|
|
81 10F-1 0.00727 0.14629 0.12753 -0.30626 -0.05536
|
|
82 10F+2 0.00000 0.07606 -0.07606 -0.17050 -0.38740
|
|
83 10F-2 -0.34649 -0.34649 -0.34649 0.00000 0.00000
|
|
84 10F+3 -0.13359 -0.04043 -0.18885 0.00186 0.20695
|
|
85 10F-3 0.13359 0.18885 0.04043 0.23723 0.20695
|
|
86 3 H 1S 0.15781 -0.15781 -0.15781 0.00000 0.00000
|
|
87 2S 0.05650 -0.05650 -0.05650 0.00000 0.00000
|
|
88 3S -0.55854 0.55854 0.55854 0.00000 0.00000
|
|
89 4S -0.21382 0.21382 0.21382 0.00000 0.00000
|
|
90 5PX -0.06716 0.06716 0.04016 0.06124 0.06124
|
|
91 5PY -0.06716 0.04016 0.06716 0.00000 -0.06124
|
|
92 5PZ 0.04016 -0.06716 -0.06716 0.06124 0.00000
|
|
93 6PX 0.14298 -0.14298 -0.33186 0.06513 0.06513
|
|
94 6PY 0.14298 -0.33186 -0.14298 0.00000 -0.06513
|
|
95 6PZ -0.33186 0.14298 0.14298 0.06513 0.00000
|
|
96 7PX -0.23562 0.23562 0.04603 0.12388 0.12388
|
|
97 7PY -0.23562 0.04603 0.23562 0.00000 -0.12388
|
|
98 7PZ 0.04603 -0.23562 -0.23562 0.12388 0.00000
|
|
99 8D 0 -0.00520 -0.00260 -0.00260 -0.00802 0.00000
|
|
100 8D+1 0.01931 -0.02297 -0.01931 0.00000 -0.04495
|
|
101 8D-1 0.01931 -0.01931 -0.02297 0.04495 0.04495
|
|
102 8D+2 0.00000 -0.00450 0.00450 0.00463 0.00926
|
|
103 8D-2 -0.02297 0.01931 0.01931 0.04495 0.00000
|
|
104 9D 0 0.06857 0.03428 0.03428 -0.10963 0.00000
|
|
105 9D+1 -0.15970 -0.03756 0.15970 0.00000 -0.03178
|
|
106 9D-1 -0.15970 0.15970 -0.03756 0.03178 0.03178
|
|
107 9D+2 0.00000 0.05938 -0.05938 0.06330 0.12659
|
|
108 9D-2 -0.03756 -0.15970 -0.15970 0.03178 0.00000
|
|
109 10F 0 -0.23888 0.11006 0.11006 -0.12971 0.00000
|
|
110 10F+1 -0.00727 0.12753 0.14629 0.21422 -0.05536
|
|
111 10F-1 -0.00727 0.14629 0.12753 -0.30626 0.05536
|
|
112 10F+2 0.00000 -0.07606 0.07606 0.17050 -0.38740
|
|
113 10F-2 -0.34649 0.34649 0.34649 0.00000 0.00000
|
|
114 10F+3 0.13359 -0.04043 -0.18885 0.00186 -0.20695
|
|
115 10F-3 -0.13359 0.18885 0.04043 0.23723 -0.20695
|
|
116 4 H 1S -0.15781 -0.15781 0.15781 0.00000 0.00000
|
|
117 2S -0.05650 -0.05650 0.05650 0.00000 0.00000
|
|
118 3S 0.55854 0.55854 -0.55854 0.00000 0.00000
|
|
119 4S 0.21382 0.21382 -0.21382 0.00000 0.00000
|
|
120 5PX -0.06716 -0.06716 0.04016 -0.06124 0.06124
|
|
121 5PY 0.06716 0.04016 -0.06716 0.00000 0.06124
|
|
122 5PZ 0.04016 0.06716 -0.06716 -0.06124 0.00000
|
|
123 6PX 0.14298 0.14298 -0.33186 -0.06513 0.06513
|
|
124 6PY -0.14298 -0.33186 0.14298 0.00000 0.06513
|
|
125 6PZ -0.33186 -0.14298 0.14298 -0.06513 0.00000
|
|
126 7PX -0.23562 -0.23562 0.04603 -0.12388 0.12388
|
|
127 7PY 0.23562 0.04603 -0.23562 0.00000 0.12388
|
|
128 7PZ 0.04603 0.23562 -0.23562 -0.12388 0.00000
|
|
129 8D 0 0.00520 -0.00260 0.00260 -0.00802 0.00000
|
|
130 8D+1 -0.01931 -0.02297 0.01931 0.00000 0.04495
|
|
131 8D-1 0.01931 0.01931 -0.02297 -0.04495 0.04495
|
|
132 8D+2 0.00000 -0.00450 -0.00450 0.00463 -0.00926
|
|
133 8D-2 -0.02297 -0.01931 0.01931 -0.04495 0.00000
|
|
134 9D 0 -0.06857 0.03428 -0.03428 -0.10963 0.00000
|
|
135 9D+1 0.15970 -0.03756 -0.15970 0.00000 0.03178
|
|
136 9D-1 -0.15970 -0.15970 -0.03756 -0.03178 0.03178
|
|
137 9D+2 0.00000 0.05938 0.05938 0.06330 -0.12659
|
|
138 9D-2 -0.03756 0.15970 -0.15970 -0.03178 0.00000
|
|
139 10F 0 -0.23888 -0.11006 0.11006 0.12971 0.00000
|
|
140 10F+1 -0.00727 -0.12753 0.14629 -0.21422 -0.05536
|
|
141 10F-1 0.00727 0.14629 -0.12753 -0.30626 -0.05536
|
|
142 10F+2 0.00000 0.07606 0.07606 -0.17050 -0.38740
|
|
143 10F-2 0.34649 0.34649 -0.34649 0.00000 0.00000
|
|
144 10F+3 0.13359 0.04043 -0.18885 -0.00186 -0.20695
|
|
145 10F-3 0.13359 0.18885 -0.04043 0.23723 0.20695
|
|
146 5 H 1S -0.15781 0.15781 -0.15781 0.00000 0.00000
|
|
147 2S -0.05650 0.05650 -0.05650 0.00000 0.00000
|
|
148 3S 0.55854 -0.55854 0.55854 0.00000 0.00000
|
|
149 4S 0.21382 -0.21382 0.21382 0.00000 0.00000
|
|
150 5PX 0.06716 -0.06716 0.04016 -0.06124 -0.06124
|
|
151 5PY -0.06716 0.04016 -0.06716 0.00000 -0.06124
|
|
152 5PZ 0.04016 -0.06716 0.06716 0.06124 0.00000
|
|
153 6PX -0.14298 0.14298 -0.33186 -0.06513 -0.06513
|
|
154 6PY 0.14298 -0.33186 0.14298 0.00000 -0.06513
|
|
155 6PZ -0.33186 0.14298 -0.14298 0.06513 0.00000
|
|
156 7PX 0.23562 -0.23562 0.04603 -0.12388 -0.12388
|
|
157 7PY -0.23562 0.04603 -0.23562 0.00000 -0.12388
|
|
158 7PZ 0.04603 -0.23562 0.23562 0.12388 0.00000
|
|
159 8D 0 0.00520 0.00260 -0.00260 0.00802 0.00000
|
|
160 8D+1 0.01931 -0.02297 0.01931 0.00000 -0.04495
|
|
161 8D-1 -0.01931 0.01931 -0.02297 -0.04495 -0.04495
|
|
162 8D+2 0.00000 0.00450 0.00450 -0.00463 -0.00926
|
|
163 8D-2 -0.02297 0.01931 -0.01931 0.04495 0.00000
|
|
164 9D 0 -0.06857 -0.03428 0.03428 0.10963 0.00000
|
|
165 9D+1 -0.15970 -0.03756 -0.15970 0.00000 -0.03178
|
|
166 9D-1 0.15970 -0.15970 -0.03756 -0.03178 -0.03178
|
|
167 9D+2 0.00000 -0.05938 -0.05938 -0.06330 -0.12659
|
|
168 9D-2 -0.03756 -0.15970 0.15970 0.03178 0.00000
|
|
169 10F 0 -0.23888 0.11006 -0.11006 -0.12971 0.00000
|
|
170 10F+1 0.00727 -0.12753 0.14629 -0.21422 0.05536
|
|
171 10F-1 -0.00727 0.14629 -0.12753 -0.30626 0.05536
|
|
172 10F+2 0.00000 -0.07606 -0.07606 0.17050 -0.38740
|
|
173 10F-2 0.34649 -0.34649 0.34649 0.00000 0.00000
|
|
174 10F+3 -0.13359 0.04043 -0.18885 -0.00186 0.20695
|
|
175 10F-3 -0.13359 0.18885 -0.04043 0.23723 -0.20695
|
|
101 102 103 104 105
|
|
(T1)--V (A1)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 6.32175 6.35992 6.37852 6.41898 6.41898
|
|
1 1 C 1S 0.00000 0.02856 -0.03026 0.00000 0.00000
|
|
2 2S 0.00000 -0.04601 0.25124 0.00000 0.00000
|
|
3 3S 0.00000 -3.42812 2.82505 0.00000 0.00000
|
|
4 4S 0.00000 11.70478 -1.02024 0.00000 0.00000
|
|
5 5S 0.00000 2.00588 0.39144 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.15534 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.15534
|
|
9 7PX 0.00000 0.00000 0.00000 -1.61771 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.61771
|
|
12 8PX 0.00000 0.00000 0.00000 2.57993 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 2.57993
|
|
15 9PX 0.00000 0.00000 0.00000 0.45382 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.45382
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.32390 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.32390
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -1.32380 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.32380
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.05569 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 1.05569
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.83317
|
|
34 13F+1 -0.12569 0.00000 0.00000 -0.51021 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.24394 0.98538 0.00000 0.00000
|
|
38 13F+3 -0.09736 0.00000 0.00000 0.65868 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.64535
|
|
41 14F+1 0.46158 0.00000 0.00000 0.39519 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 2.47173 -1.92325 0.00000 0.00000
|
|
45 14F+3 0.35754 0.00000 0.00000 -0.51019 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.65497 0.67537 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00141 0.00000 0.00000 -0.11779 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.33317
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00053 0.00000 0.00000 0.31165 0.00000
|
|
54 15G+4 0.00000 -0.55355 0.57079 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.10735 -0.18913 0.20046 0.20046
|
|
57 2S 0.00000 -1.83852 1.48705 -0.34717 -0.34717
|
|
58 3S 0.00000 -2.23084 -0.89204 -0.46250 -0.46250
|
|
59 4S 0.00000 -0.08238 0.01852 -0.23846 -0.23846
|
|
60 5PX 0.00000 -0.12062 -0.15644 0.08921 0.07216
|
|
61 5PY 0.06124 -0.12062 -0.15644 0.07216 0.07216
|
|
62 5PZ -0.06124 -0.12062 -0.15644 0.07216 0.08921
|
|
63 6PX 0.00000 0.67487 0.10463 -0.48059 -0.19684
|
|
64 6PY 0.06513 0.67487 0.10463 -0.19684 -0.19684
|
|
65 6PZ -0.06513 0.67487 0.10463 -0.19684 -0.48059
|
|
66 7PX 0.00000 0.31286 0.26490 -0.13142 0.06507
|
|
67 7PY 0.12388 0.31286 0.26490 0.06507 0.06507
|
|
68 7PZ -0.12388 0.31286 0.26490 0.06507 -0.13142
|
|
69 8D 0 0.00802 0.00000 0.00000 0.01385 -0.02770
|
|
70 8D+1 0.04495 -0.04834 0.07363 -0.01708 -0.01708
|
|
71 8D-1 0.00000 -0.04834 0.07363 0.04699 -0.01708
|
|
72 8D+2 0.00463 0.00000 0.00000 -0.02399 0.00000
|
|
73 8D-2 -0.04495 -0.04834 0.07363 -0.01708 0.04699
|
|
74 9D 0 0.10963 0.00000 0.00000 -0.16534 0.33067
|
|
75 9D+1 0.03178 -0.04714 -0.24837 0.26858 0.26858
|
|
76 9D-1 0.00000 -0.04714 -0.24837 0.13879 0.26858
|
|
77 9D+2 0.06330 0.00000 0.00000 0.28637 0.00000
|
|
78 9D-2 -0.03178 -0.04714 -0.24837 0.26858 0.13879
|
|
79 10F 0 0.12971 -0.20120 -0.04979 0.19745 -0.00744
|
|
80 10F+1 -0.30626 0.12321 0.03049 0.00456 -0.04861
|
|
81 10F-1 0.21422 0.12321 0.03049 -0.19322 -0.04861
|
|
82 10F+2 0.17050 0.00000 0.00000 0.09146 0.00000
|
|
83 10F-2 0.00000 -0.15335 0.00925 -0.21041 -0.21041
|
|
84 10F+3 -0.23723 -0.15907 -0.03936 -0.00588 0.21211
|
|
85 10F-3 -0.00186 0.15907 0.03936 -0.10009 -0.21211
|
|
86 3 H 1S 0.00000 -0.10735 -0.18913 -0.20046 0.20046
|
|
87 2S 0.00000 -1.83852 1.48705 0.34717 -0.34717
|
|
88 3S 0.00000 -2.23084 -0.89204 0.46250 -0.46250
|
|
89 4S 0.00000 -0.08238 0.01852 0.23846 -0.23846
|
|
90 5PX 0.00000 0.12062 0.15644 0.08921 -0.07216
|
|
91 5PY 0.06124 0.12062 0.15644 0.07216 -0.07216
|
|
92 5PZ 0.06124 -0.12062 -0.15644 -0.07216 0.08921
|
|
93 6PX 0.00000 -0.67487 -0.10463 -0.48059 0.19684
|
|
94 6PY 0.06513 -0.67487 -0.10463 -0.19684 0.19684
|
|
95 6PZ 0.06513 0.67487 0.10463 0.19684 -0.48059
|
|
96 7PX 0.00000 -0.31286 -0.26490 -0.13142 -0.06507
|
|
97 7PY 0.12388 -0.31286 -0.26490 0.06507 -0.06507
|
|
98 7PZ 0.12388 0.31286 0.26490 -0.06507 -0.13142
|
|
99 8D 0 -0.00802 0.00000 0.00000 -0.01385 -0.02770
|
|
100 8D+1 0.04495 0.04834 -0.07363 -0.01708 0.01708
|
|
101 8D-1 0.00000 0.04834 -0.07363 0.04699 0.01708
|
|
102 8D+2 -0.00463 0.00000 0.00000 0.02399 0.00000
|
|
103 8D-2 0.04495 -0.04834 0.07363 0.01708 0.04699
|
|
104 9D 0 -0.10963 0.00000 0.00000 0.16534 0.33067
|
|
105 9D+1 0.03178 0.04714 0.24837 0.26858 -0.26858
|
|
106 9D-1 0.00000 0.04714 0.24837 0.13879 -0.26858
|
|
107 9D+2 -0.06330 0.00000 0.00000 -0.28637 0.00000
|
|
108 9D-2 0.03178 -0.04714 -0.24837 -0.26858 0.13879
|
|
109 10F 0 -0.12971 -0.20120 -0.04979 -0.19745 -0.00744
|
|
110 10F+1 -0.30626 -0.12321 -0.03049 0.00456 0.04861
|
|
111 10F-1 0.21422 -0.12321 -0.03049 -0.19322 0.04861
|
|
112 10F+2 -0.17050 0.00000 0.00000 -0.09146 0.00000
|
|
113 10F-2 0.00000 -0.15335 0.00925 0.21041 -0.21041
|
|
114 10F+3 -0.23723 0.15907 0.03936 -0.00588 -0.21211
|
|
115 10F-3 -0.00186 -0.15907 -0.03936 -0.10009 0.21211
|
|
116 4 H 1S 0.00000 -0.10735 -0.18913 0.20046 -0.20046
|
|
117 2S 0.00000 -1.83852 1.48705 -0.34717 0.34717
|
|
118 3S 0.00000 -2.23084 -0.89204 -0.46250 0.46250
|
|
119 4S 0.00000 -0.08238 0.01852 -0.23846 0.23846
|
|
120 5PX 0.00000 -0.12062 -0.15644 0.08921 -0.07216
|
|
121 5PY -0.06124 0.12062 0.15644 -0.07216 0.07216
|
|
122 5PZ 0.06124 0.12062 0.15644 -0.07216 0.08921
|
|
123 6PX 0.00000 0.67487 0.10463 -0.48059 0.19684
|
|
124 6PY -0.06513 -0.67487 -0.10463 0.19684 -0.19684
|
|
125 6PZ 0.06513 -0.67487 -0.10463 0.19684 -0.48059
|
|
126 7PX 0.00000 0.31286 0.26490 -0.13142 -0.06507
|
|
127 7PY -0.12388 -0.31286 -0.26490 -0.06507 0.06507
|
|
128 7PZ 0.12388 -0.31286 -0.26490 -0.06507 -0.13142
|
|
129 8D 0 0.00802 0.00000 0.00000 0.01385 0.02770
|
|
130 8D+1 -0.04495 0.04834 -0.07363 0.01708 -0.01708
|
|
131 8D-1 0.00000 -0.04834 0.07363 0.04699 0.01708
|
|
132 8D+2 0.00463 0.00000 0.00000 -0.02399 0.00000
|
|
133 8D-2 0.04495 0.04834 -0.07363 0.01708 0.04699
|
|
134 9D 0 0.10963 0.00000 0.00000 -0.16534 -0.33067
|
|
135 9D+1 -0.03178 0.04714 0.24837 -0.26858 0.26858
|
|
136 9D-1 0.00000 -0.04714 -0.24837 0.13879 -0.26858
|
|
137 9D+2 0.06330 0.00000 0.00000 0.28637 0.00000
|
|
138 9D-2 0.03178 0.04714 0.24837 -0.26858 0.13879
|
|
139 10F 0 -0.12971 0.20120 0.04979 -0.19745 -0.00744
|
|
140 10F+1 -0.30626 0.12321 0.03049 0.00456 0.04861
|
|
141 10F-1 -0.21422 -0.12321 -0.03049 0.19322 -0.04861
|
|
142 10F+2 -0.17050 0.00000 0.00000 -0.09146 0.00000
|
|
143 10F-2 0.00000 -0.15335 0.00925 -0.21041 0.21041
|
|
144 10F+3 -0.23723 -0.15907 -0.03936 -0.00588 -0.21211
|
|
145 10F-3 0.00186 -0.15907 -0.03936 0.10009 -0.21211
|
|
146 5 H 1S 0.00000 -0.10735 -0.18913 -0.20046 -0.20046
|
|
147 2S 0.00000 -1.83852 1.48705 0.34717 0.34717
|
|
148 3S 0.00000 -2.23084 -0.89204 0.46250 0.46250
|
|
149 4S 0.00000 -0.08238 0.01852 0.23846 0.23846
|
|
150 5PX 0.00000 0.12062 0.15644 0.08921 0.07216
|
|
151 5PY -0.06124 -0.12062 -0.15644 -0.07216 -0.07216
|
|
152 5PZ -0.06124 0.12062 0.15644 0.07216 0.08921
|
|
153 6PX 0.00000 -0.67487 -0.10463 -0.48059 -0.19684
|
|
154 6PY -0.06513 0.67487 0.10463 0.19684 0.19684
|
|
155 6PZ -0.06513 -0.67487 -0.10463 -0.19684 -0.48059
|
|
156 7PX 0.00000 -0.31286 -0.26490 -0.13142 0.06507
|
|
157 7PY -0.12388 0.31286 0.26490 -0.06507 -0.06507
|
|
158 7PZ -0.12388 -0.31286 -0.26490 0.06507 -0.13142
|
|
159 8D 0 -0.00802 0.00000 0.00000 -0.01385 0.02770
|
|
160 8D+1 -0.04495 -0.04834 0.07363 0.01708 0.01708
|
|
161 8D-1 0.00000 0.04834 -0.07363 0.04699 -0.01708
|
|
162 8D+2 -0.00463 0.00000 0.00000 0.02399 0.00000
|
|
163 8D-2 -0.04495 0.04834 -0.07363 -0.01708 0.04699
|
|
164 9D 0 -0.10963 0.00000 0.00000 0.16534 -0.33067
|
|
165 9D+1 -0.03178 -0.04714 -0.24837 -0.26858 -0.26858
|
|
166 9D-1 0.00000 0.04714 0.24837 0.13879 0.26858
|
|
167 9D+2 -0.06330 0.00000 0.00000 -0.28637 0.00000
|
|
168 9D-2 -0.03178 0.04714 0.24837 0.26858 0.13879
|
|
169 10F 0 0.12971 0.20120 0.04979 0.19745 -0.00744
|
|
170 10F+1 -0.30626 -0.12321 -0.03049 0.00456 -0.04861
|
|
171 10F-1 -0.21422 0.12321 0.03049 0.19322 0.04861
|
|
172 10F+2 0.17050 0.00000 0.00000 0.09146 0.00000
|
|
173 10F-2 0.00000 -0.15335 0.00925 0.21041 0.21041
|
|
174 10F+3 -0.23723 0.15907 0.03936 -0.00588 0.21211
|
|
175 10F-3 0.00186 0.15907 0.03936 0.10009 0.21211
|
|
106 107 108 109 110
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 6.41898 6.45521 6.45521 6.45521 6.53126
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.06374
|
|
7 6PY 0.15534 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.07382
|
|
10 7PY -1.61771 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 4.99611
|
|
13 8PY 2.57993 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.18748
|
|
16 9PY 0.45382 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.32390 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.71135
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -1.32380 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 2.04422
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 1.05569 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.35936
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.20510 0.00000 0.00000 -0.17185
|
|
35 13F-1 -0.51021 0.00000 0.00000 0.20510 0.00000
|
|
36 13F+2 0.00000 0.00000 0.25943 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.15887 0.00000 0.00000 0.22185
|
|
39 13F-3 -0.65868 0.00000 0.00000 -0.15887 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 1.82406 0.00000 0.00000 0.69296
|
|
42 14F-1 0.39519 0.00000 0.00000 1.82406 0.00000
|
|
43 14F+2 0.00000 0.00000 2.30727 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 1.41291 0.00000 0.00000 -0.89460
|
|
46 14F-3 0.51019 0.00000 0.00000 -1.41291 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.11779 0.00000 0.00000 0.99265 0.00000
|
|
49 15G-1 0.00000 0.99265 0.00000 0.00000 -0.34096
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 -0.31165 0.00000 0.00000 -0.37519 0.00000
|
|
53 15G-3 0.00000 0.37519 0.00000 0.00000 0.90208
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 1.06119 0.00000 0.00000
|
|
56 2 H 1S 0.20046 0.00000 0.00000 0.00000 0.04819
|
|
57 2S -0.34717 0.00000 0.00000 0.00000 -1.34558
|
|
58 3S -0.46250 0.00000 0.00000 0.00000 -2.12383
|
|
59 4S -0.23846 0.00000 0.00000 0.00000 0.02458
|
|
60 5PX 0.07216 0.00000 0.04482 -0.04482 0.10831
|
|
61 5PY 0.08921 -0.04482 -0.04482 0.00000 -0.06290
|
|
62 5PZ 0.07216 0.04482 0.00000 0.04482 -0.06290
|
|
63 6PX -0.19684 0.00000 -0.73754 0.73754 0.23108
|
|
64 6PY -0.48059 0.73754 0.73754 0.00000 0.49115
|
|
65 6PZ -0.19684 -0.73754 0.00000 -0.73754 0.49115
|
|
66 7PX 0.06507 0.00000 -0.39345 0.39345 0.37683
|
|
67 7PY -0.13142 0.39345 0.39345 0.00000 0.31919
|
|
68 7PZ 0.06507 -0.39345 0.00000 -0.39345 0.31919
|
|
69 8D 0 0.01385 -0.05049 0.00000 -0.05049 0.02721
|
|
70 8D+1 0.04699 -0.09553 -0.09553 0.00000 -0.12012
|
|
71 8D-1 -0.01708 0.00000 0.09553 -0.09553 -0.09509
|
|
72 8D+2 0.02399 -0.02915 -0.05830 0.02915 -0.04712
|
|
73 8D-2 -0.01708 0.09553 0.00000 0.09553 -0.12012
|
|
74 9D 0 -0.16534 0.62640 0.00000 0.62640 -0.06905
|
|
75 9D+1 0.13879 0.31811 0.31811 0.00000 -0.01603
|
|
76 9D-1 0.26858 0.00000 -0.31811 0.31811 0.00970
|
|
77 9D+2 -0.28637 0.36165 0.72330 -0.36165 0.11960
|
|
78 9D-2 0.26858 -0.31811 0.00000 -0.31811 -0.01603
|
|
79 10F 0 0.19745 -0.05600 0.00000 -0.05600 -0.13042
|
|
80 10F+1 -0.19322 -0.05883 0.13225 0.06367 0.06504
|
|
81 10F-1 0.00456 0.06367 -0.13225 -0.05883 0.05123
|
|
82 10F+2 -0.09146 0.12391 -0.07442 -0.12391 0.03623
|
|
83 10F-2 -0.21041 0.00000 0.00000 0.00000 0.16055
|
|
84 10F+3 0.10009 -0.04557 0.03161 0.12015 -0.08397
|
|
85 10F-3 0.00588 -0.12015 0.03161 0.04557 0.12530
|
|
86 3 H 1S -0.20046 0.00000 0.00000 0.00000 -0.04819
|
|
87 2S 0.34717 0.00000 0.00000 0.00000 1.34558
|
|
88 3S 0.46250 0.00000 0.00000 0.00000 2.12383
|
|
89 4S 0.23846 0.00000 0.00000 0.00000 -0.02458
|
|
90 5PX 0.07216 0.00000 -0.04482 -0.04482 0.10831
|
|
91 5PY 0.08921 -0.04482 0.04482 0.00000 -0.06290
|
|
92 5PZ -0.07216 -0.04482 0.00000 -0.04482 0.06290
|
|
93 6PX -0.19684 0.00000 0.73754 0.73754 0.23108
|
|
94 6PY -0.48059 0.73754 -0.73754 0.00000 0.49115
|
|
95 6PZ 0.19684 0.73754 0.00000 0.73754 -0.49115
|
|
96 7PX 0.06507 0.00000 0.39345 0.39345 0.37683
|
|
97 7PY -0.13142 0.39345 -0.39345 0.00000 0.31919
|
|
98 7PZ -0.06507 0.39345 0.00000 0.39345 -0.31919
|
|
99 8D 0 -0.01385 0.05049 0.00000 0.05049 -0.02721
|
|
100 8D+1 0.04699 -0.09553 0.09553 0.00000 -0.12012
|
|
101 8D-1 -0.01708 0.00000 -0.09553 -0.09553 -0.09509
|
|
102 8D+2 -0.02399 0.02915 -0.05830 -0.02915 0.04712
|
|
103 8D-2 0.01708 -0.09553 0.00000 -0.09553 0.12012
|
|
104 9D 0 0.16534 -0.62640 0.00000 -0.62640 0.06905
|
|
105 9D+1 0.13879 0.31811 -0.31811 0.00000 -0.01603
|
|
106 9D-1 0.26858 0.00000 0.31811 0.31811 0.00970
|
|
107 9D+2 0.28637 -0.36165 0.72330 0.36165 -0.11960
|
|
108 9D-2 -0.26858 0.31811 0.00000 0.31811 0.01603
|
|
109 10F 0 -0.19745 0.05600 0.00000 0.05600 0.13042
|
|
110 10F+1 -0.19322 -0.05883 -0.13225 0.06367 0.06504
|
|
111 10F-1 0.00456 0.06367 0.13225 -0.05883 0.05123
|
|
112 10F+2 0.09146 -0.12391 -0.07442 0.12391 -0.03623
|
|
113 10F-2 0.21041 0.00000 0.00000 0.00000 -0.16055
|
|
114 10F+3 0.10009 -0.04557 -0.03161 0.12015 -0.08397
|
|
115 10F-3 0.00588 -0.12015 -0.03161 0.04557 0.12530
|
|
116 4 H 1S -0.20046 0.00000 0.00000 0.00000 0.04819
|
|
117 2S 0.34717 0.00000 0.00000 0.00000 -1.34558
|
|
118 3S 0.46250 0.00000 0.00000 0.00000 -2.12383
|
|
119 4S 0.23846 0.00000 0.00000 0.00000 0.02458
|
|
120 5PX -0.07216 0.00000 -0.04482 0.04482 0.10831
|
|
121 5PY 0.08921 0.04482 -0.04482 0.00000 0.06290
|
|
122 5PZ 0.07216 -0.04482 0.00000 0.04482 0.06290
|
|
123 6PX 0.19684 0.00000 0.73754 -0.73754 0.23108
|
|
124 6PY -0.48059 -0.73754 0.73754 0.00000 -0.49115
|
|
125 6PZ -0.19684 0.73754 0.00000 -0.73754 -0.49115
|
|
126 7PX -0.06507 0.00000 0.39345 -0.39345 0.37683
|
|
127 7PY -0.13142 -0.39345 0.39345 0.00000 -0.31919
|
|
128 7PZ 0.06507 0.39345 0.00000 -0.39345 -0.31919
|
|
129 8D 0 -0.01385 -0.05049 0.00000 0.05049 0.02721
|
|
130 8D+1 0.04699 0.09553 -0.09553 0.00000 0.12012
|
|
131 8D-1 0.01708 0.00000 -0.09553 0.09553 -0.09509
|
|
132 8D+2 -0.02399 -0.02915 0.05830 -0.02915 -0.04712
|
|
133 8D-2 -0.01708 -0.09553 0.00000 0.09553 0.12012
|
|
134 9D 0 0.16534 0.62640 0.00000 -0.62640 -0.06905
|
|
135 9D+1 0.13879 -0.31811 0.31811 0.00000 0.01603
|
|
136 9D-1 -0.26858 0.00000 0.31811 -0.31811 0.00970
|
|
137 9D+2 0.28637 0.36165 -0.72330 0.36165 0.11960
|
|
138 9D-2 0.26858 0.31811 0.00000 -0.31811 0.01603
|
|
139 10F 0 0.19745 0.05600 0.00000 -0.05600 0.13042
|
|
140 10F+1 0.19322 -0.05883 -0.13225 -0.06367 0.06504
|
|
141 10F-1 0.00456 -0.06367 -0.13225 -0.05883 -0.05123
|
|
142 10F+2 -0.09146 -0.12391 -0.07442 -0.12391 -0.03623
|
|
143 10F-2 0.21041 0.00000 0.00000 0.00000 0.16055
|
|
144 10F+3 -0.10009 -0.04557 -0.03161 -0.12015 -0.08397
|
|
145 10F-3 0.00588 0.12015 0.03161 0.04557 -0.12530
|
|
146 5 H 1S 0.20046 0.00000 0.00000 0.00000 -0.04819
|
|
147 2S -0.34717 0.00000 0.00000 0.00000 1.34558
|
|
148 3S -0.46250 0.00000 0.00000 0.00000 2.12383
|
|
149 4S -0.23846 0.00000 0.00000 0.00000 -0.02458
|
|
150 5PX -0.07216 0.00000 0.04482 0.04482 0.10831
|
|
151 5PY 0.08921 0.04482 0.04482 0.00000 0.06290
|
|
152 5PZ -0.07216 0.04482 0.00000 -0.04482 -0.06290
|
|
153 6PX 0.19684 0.00000 -0.73754 -0.73754 0.23108
|
|
154 6PY -0.48059 -0.73754 -0.73754 0.00000 -0.49115
|
|
155 6PZ 0.19684 -0.73754 0.00000 0.73754 0.49115
|
|
156 7PX -0.06507 0.00000 -0.39345 -0.39345 0.37683
|
|
157 7PY -0.13142 -0.39345 -0.39345 0.00000 -0.31919
|
|
158 7PZ -0.06507 -0.39345 0.00000 0.39345 0.31919
|
|
159 8D 0 0.01385 0.05049 0.00000 -0.05049 -0.02721
|
|
160 8D+1 0.04699 0.09553 0.09553 0.00000 0.12012
|
|
161 8D-1 0.01708 0.00000 0.09553 0.09553 -0.09509
|
|
162 8D+2 0.02399 0.02915 0.05830 0.02915 0.04712
|
|
163 8D-2 0.01708 0.09553 0.00000 -0.09553 -0.12012
|
|
164 9D 0 -0.16534 -0.62640 0.00000 0.62640 0.06905
|
|
165 9D+1 0.13879 -0.31811 -0.31811 0.00000 0.01603
|
|
166 9D-1 -0.26858 0.00000 -0.31811 -0.31811 0.00970
|
|
167 9D+2 -0.28637 -0.36165 -0.72330 -0.36165 -0.11960
|
|
168 9D-2 -0.26858 -0.31811 0.00000 0.31811 -0.01603
|
|
169 10F 0 -0.19745 -0.05600 0.00000 0.05600 -0.13042
|
|
170 10F+1 0.19322 -0.05883 0.13225 -0.06367 0.06504
|
|
171 10F-1 0.00456 -0.06367 0.13225 -0.05883 -0.05123
|
|
172 10F+2 0.09146 0.12391 -0.07442 0.12391 0.03623
|
|
173 10F-2 -0.21041 0.00000 0.00000 0.00000 -0.16055
|
|
174 10F+3 -0.10009 -0.04557 0.03161 -0.12015 -0.08397
|
|
175 10F-3 0.00588 0.12015 -0.03161 0.04557 -0.12530
|
|
111 112 113 114 115
|
|
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 6.53126 6.53126 7.01212 7.01212 7.02534
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.01223
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01040
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.71508
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 14.13899
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.48833
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.06374 0.00000 0.00000 0.00000
|
|
8 6PZ 0.06374 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.07382 0.00000 0.00000 0.00000
|
|
11 7PZ 0.07382 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 4.99611 0.00000 0.00000 0.00000
|
|
14 8PZ 4.99611 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.18748 0.00000 0.00000 0.00000
|
|
17 9PZ 0.18748 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -1.28676 -0.08957 0.00000
|
|
19 10D+1 0.00000 -0.71135 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.08957 -1.28676 0.00000
|
|
22 10D-2 -0.71135 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 3.34793 0.23304 0.00000
|
|
24 11D+1 0.00000 2.04422 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.23304 3.34793 0.00000
|
|
27 11D-2 2.04422 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 1.11190 0.07740 0.00000
|
|
29 12D+1 0.00000 1.35936 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.07740 1.11190 0.00000
|
|
32 12D-2 1.35936 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.28062 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.17185 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.54146
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.22185 0.00000 0.00000 0.00000
|
|
40 14F 0 -1.13159 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.69296 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.04360
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.89460 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.29487 -0.02053 -0.70032
|
|
48 15G+1 0.00000 -0.34096 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.03180 0.45681 0.00000
|
|
51 15G-2 0.96437 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.90208 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.34889 0.02429 -0.59188
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.04819 0.04819 0.00000 0.00000 -0.04141
|
|
57 2S -1.34558 -1.34558 0.00000 0.00000 -1.01936
|
|
58 3S -2.12383 -2.12383 0.00000 0.00000 -3.58477
|
|
59 4S 0.02458 0.02458 0.00000 0.00000 -0.24603
|
|
60 5PX -0.06290 -0.06290 0.12919 -0.19166 -0.18705
|
|
61 5PY -0.06290 0.10831 0.10139 0.20771 -0.18705
|
|
62 5PZ 0.10831 -0.06290 -0.23058 -0.01605 -0.18705
|
|
63 6PX 0.49115 0.49115 0.18360 -0.27238 0.69283
|
|
64 6PY 0.49115 0.23108 0.14409 0.29519 0.69283
|
|
65 6PZ 0.23108 0.49115 -0.32769 -0.02281 0.69283
|
|
66 7PX 0.31919 0.31919 0.39868 -0.59147 0.75326
|
|
67 7PY 0.31919 0.37683 0.31289 0.64100 0.75326
|
|
68 7PZ 0.37683 0.31919 -0.71157 -0.04953 0.75326
|
|
69 8D 0 -0.05441 0.02721 -0.04375 -0.00305 0.00000
|
|
70 8D+1 -0.12012 -0.09509 0.01445 0.02961 -0.02651
|
|
71 8D-1 -0.12012 -0.12012 0.01842 -0.02732 -0.02651
|
|
72 8D+2 0.00000 0.04712 0.00305 -0.04375 0.00000
|
|
73 8D-2 -0.09509 -0.12012 -0.03287 -0.00229 -0.02651
|
|
74 9D 0 0.13810 -0.06905 0.69666 0.04849 0.00000
|
|
75 9D+1 -0.01603 0.00970 0.19318 0.39577 -0.19840
|
|
76 9D-1 -0.01603 -0.01603 0.24615 -0.36518 -0.19840
|
|
77 9D+2 0.00000 -0.11960 -0.04849 0.69666 0.00000
|
|
78 9D-2 0.00970 -0.01603 -0.43933 -0.03058 -0.19840
|
|
79 10F 0 -0.10621 -0.13042 -0.04910 -0.00342 0.16839
|
|
80 10F+1 0.10851 0.05123 -0.17261 -0.08000 -0.10312
|
|
81 10F-1 0.10851 0.06504 -0.18202 0.05531 -0.10312
|
|
82 10F+2 0.00000 -0.03623 0.01650 -0.23703 0.00000
|
|
83 10F-2 0.16055 0.16055 0.00000 0.00000 0.22003
|
|
84 10F+3 -0.08092 -0.12530 -0.09890 -0.11359 0.13312
|
|
85 10F-3 0.08092 0.08397 0.11369 -0.09879 -0.13312
|
|
86 3 H 1S 0.04819 -0.04819 0.00000 0.00000 -0.04141
|
|
87 2S -1.34558 1.34558 0.00000 0.00000 -1.01936
|
|
88 3S -2.12383 2.12383 0.00000 0.00000 -3.58477
|
|
89 4S 0.02458 -0.02458 0.00000 0.00000 -0.24603
|
|
90 5PX 0.06290 -0.06290 -0.12919 0.19166 0.18705
|
|
91 5PY 0.06290 0.10831 -0.10139 -0.20771 0.18705
|
|
92 5PZ 0.10831 0.06290 -0.23058 -0.01605 -0.18705
|
|
93 6PX -0.49115 0.49115 -0.18360 0.27238 -0.69283
|
|
94 6PY -0.49115 0.23108 -0.14409 -0.29519 -0.69283
|
|
95 6PZ 0.23108 -0.49115 -0.32769 -0.02281 0.69283
|
|
96 7PX -0.31919 0.31919 -0.39868 0.59147 -0.75326
|
|
97 7PY -0.31919 0.37683 -0.31289 -0.64100 -0.75326
|
|
98 7PZ 0.37683 -0.31919 -0.71157 -0.04953 0.75326
|
|
99 8D 0 -0.05441 -0.02721 -0.04375 -0.00305 0.00000
|
|
100 8D+1 0.12012 -0.09509 -0.01445 -0.02961 0.02651
|
|
101 8D-1 0.12012 -0.12012 -0.01842 0.02732 0.02651
|
|
102 8D+2 0.00000 -0.04712 0.00305 -0.04375 0.00000
|
|
103 8D-2 -0.09509 0.12012 -0.03287 -0.00229 -0.02651
|
|
104 9D 0 0.13810 0.06905 0.69666 0.04849 0.00000
|
|
105 9D+1 0.01603 0.00970 -0.19318 -0.39577 0.19840
|
|
106 9D-1 0.01603 -0.01603 -0.24615 0.36518 0.19840
|
|
107 9D+2 0.00000 0.11960 -0.04849 0.69666 0.00000
|
|
108 9D-2 0.00970 0.01603 -0.43933 -0.03058 -0.19840
|
|
109 10F 0 -0.10621 0.13042 -0.04910 -0.00342 0.16839
|
|
110 10F+1 -0.10851 0.05123 0.17261 0.08000 0.10312
|
|
111 10F-1 -0.10851 0.06504 0.18202 -0.05531 0.10312
|
|
112 10F+2 0.00000 0.03623 0.01650 -0.23703 0.00000
|
|
113 10F-2 0.16055 -0.16055 0.00000 0.00000 0.22003
|
|
114 10F+3 0.08092 -0.12530 0.09890 0.11359 -0.13312
|
|
115 10F-3 -0.08092 0.08397 -0.11369 0.09879 0.13312
|
|
116 4 H 1S -0.04819 -0.04819 0.00000 0.00000 -0.04141
|
|
117 2S 1.34558 1.34558 0.00000 0.00000 -1.01936
|
|
118 3S 2.12383 2.12383 0.00000 0.00000 -3.58477
|
|
119 4S -0.02458 -0.02458 0.00000 0.00000 -0.24603
|
|
120 5PX 0.06290 0.06290 0.12919 -0.19166 -0.18705
|
|
121 5PY -0.06290 0.10831 -0.10139 -0.20771 0.18705
|
|
122 5PZ 0.10831 -0.06290 0.23058 0.01605 0.18705
|
|
123 6PX -0.49115 -0.49115 0.18360 -0.27238 0.69283
|
|
124 6PY 0.49115 0.23108 -0.14409 -0.29519 -0.69283
|
|
125 6PZ 0.23108 0.49115 0.32769 0.02281 -0.69283
|
|
126 7PX -0.31919 -0.31919 0.39868 -0.59147 0.75326
|
|
127 7PY 0.31919 0.37683 -0.31289 -0.64100 -0.75326
|
|
128 7PZ 0.37683 0.31919 0.71157 0.04953 -0.75326
|
|
129 8D 0 0.05441 -0.02721 -0.04375 -0.00305 0.00000
|
|
130 8D+1 -0.12012 -0.09509 -0.01445 -0.02961 0.02651
|
|
131 8D-1 0.12012 0.12012 0.01842 -0.02732 -0.02651
|
|
132 8D+2 0.00000 -0.04712 0.00305 -0.04375 0.00000
|
|
133 8D-2 -0.09509 -0.12012 0.03287 0.00229 0.02651
|
|
134 9D 0 -0.13810 0.06905 0.69666 0.04849 0.00000
|
|
135 9D+1 -0.01603 0.00970 -0.19318 -0.39577 0.19840
|
|
136 9D-1 0.01603 0.01603 0.24615 -0.36518 -0.19840
|
|
137 9D+2 0.00000 0.11960 -0.04849 0.69666 0.00000
|
|
138 9D-2 0.00970 -0.01603 0.43933 0.03058 0.19840
|
|
139 10F 0 -0.10621 -0.13042 0.04910 0.00342 -0.16839
|
|
140 10F+1 -0.10851 -0.05123 -0.17261 -0.08000 -0.10312
|
|
141 10F-1 0.10851 0.06504 0.18202 -0.05531 0.10312
|
|
142 10F+2 0.00000 -0.03623 -0.01650 0.23703 0.00000
|
|
143 10F-2 -0.16055 -0.16055 0.00000 0.00000 0.22003
|
|
144 10F+3 0.08092 0.12530 -0.09890 -0.11359 0.13312
|
|
145 10F-3 0.08092 0.08397 -0.11369 0.09879 0.13312
|
|
146 5 H 1S -0.04819 0.04819 0.00000 0.00000 -0.04141
|
|
147 2S 1.34558 -1.34558 0.00000 0.00000 -1.01936
|
|
148 3S 2.12383 -2.12383 0.00000 0.00000 -3.58477
|
|
149 4S -0.02458 0.02458 0.00000 0.00000 -0.24603
|
|
150 5PX -0.06290 0.06290 -0.12919 0.19166 0.18705
|
|
151 5PY 0.06290 0.10831 0.10139 0.20771 -0.18705
|
|
152 5PZ 0.10831 0.06290 0.23058 0.01605 0.18705
|
|
153 6PX 0.49115 -0.49115 -0.18360 0.27238 -0.69283
|
|
154 6PY -0.49115 0.23108 0.14409 0.29519 0.69283
|
|
155 6PZ 0.23108 -0.49115 0.32769 0.02281 -0.69283
|
|
156 7PX 0.31919 -0.31919 -0.39868 0.59147 -0.75326
|
|
157 7PY -0.31919 0.37683 0.31289 0.64100 0.75326
|
|
158 7PZ 0.37683 -0.31919 0.71157 0.04953 -0.75326
|
|
159 8D 0 0.05441 0.02721 -0.04375 -0.00305 0.00000
|
|
160 8D+1 0.12012 -0.09509 0.01445 0.02961 -0.02651
|
|
161 8D-1 -0.12012 0.12012 -0.01842 0.02732 0.02651
|
|
162 8D+2 0.00000 0.04712 0.00305 -0.04375 0.00000
|
|
163 8D-2 -0.09509 0.12012 0.03287 0.00229 0.02651
|
|
164 9D 0 -0.13810 -0.06905 0.69666 0.04849 0.00000
|
|
165 9D+1 0.01603 0.00970 0.19318 0.39577 -0.19840
|
|
166 9D-1 -0.01603 0.01603 -0.24615 0.36518 0.19840
|
|
167 9D+2 0.00000 -0.11960 -0.04849 0.69666 0.00000
|
|
168 9D-2 0.00970 0.01603 0.43933 0.03058 0.19840
|
|
169 10F 0 -0.10621 0.13042 0.04910 0.00342 -0.16839
|
|
170 10F+1 0.10851 -0.05123 0.17261 0.08000 0.10312
|
|
171 10F-1 -0.10851 0.06504 -0.18202 0.05531 -0.10312
|
|
172 10F+2 0.00000 0.03623 -0.01650 0.23703 0.00000
|
|
173 10F-2 -0.16055 0.16055 0.00000 0.00000 0.22003
|
|
174 10F+3 -0.08092 0.12530 0.09890 0.11359 -0.13312
|
|
175 10F-3 -0.08092 0.08397 0.11369 -0.09879 -0.13312
|
|
116 117 118 119 120
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 7.09980 7.09980 7.09980 7.55374 7.55374
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.72297 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.72297 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.72297 0.00000 0.00000
|
|
9 7PX 1.59517 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 1.59517 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 1.59517 0.00000 0.00000
|
|
12 8PX 4.50364 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 4.50364 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 4.50364 0.00000 0.00000
|
|
15 9PX 0.45586 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.45586 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.45586 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.42124 0.00000 0.00000 0.00000
|
|
20 10D-1 0.42124 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.42124 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.08820 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.08820 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.08820 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.05707 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.05707 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.05707 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.39104 0.00000 0.00000
|
|
34 13F+1 0.23946 0.00000 0.00000 0.00000 -0.08697
|
|
35 13F-1 0.00000 0.23946 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.11001 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.30914 0.00000 0.00000 0.00000 -0.06737
|
|
39 13F-3 0.00000 0.30914 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 1.11883 0.00000 0.00000
|
|
41 14F+1 -0.68514 0.00000 0.00000 0.00000 0.37838
|
|
42 14F-1 0.00000 -0.68514 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.47862 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.88452 0.00000 0.00000 0.00000 0.29310
|
|
46 14F-3 0.00000 -0.88452 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.25770 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.25770 0.00000 0.00000 0.00000 0.94847
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.72889 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.68181 0.00000 0.00000 0.00000
|
|
53 15G-3 0.68181 0.00000 0.00000 0.00000 0.35849
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 1.01395 0.00000
|
|
56 2 H 1S -0.17428 -0.17428 -0.17428 0.00000 0.00000
|
|
57 2S 0.23154 0.23154 0.23154 0.00000 0.00000
|
|
58 3S -2.52619 -2.52619 -2.52619 0.00000 0.00000
|
|
59 4S 0.00627 0.00627 0.00627 0.00000 0.00000
|
|
60 5PX -0.15789 -0.15353 -0.15353 0.23082 0.00000
|
|
61 5PY -0.15353 -0.15789 -0.15353 -0.23082 -0.23082
|
|
62 5PZ -0.15353 -0.15353 -0.15789 0.00000 0.23082
|
|
63 6PX -0.00427 0.62637 0.62637 -0.43756 0.00000
|
|
64 6PY 0.62637 -0.00427 0.62637 0.43756 0.43756
|
|
65 6PZ 0.62637 0.62637 -0.00427 0.00000 -0.43756
|
|
66 7PX 0.17092 0.81353 0.81353 -0.03020 0.00000
|
|
67 7PY 0.81353 0.17092 0.81353 0.03020 0.03020
|
|
68 7PZ 0.81353 0.81353 0.17092 0.00000 -0.03020
|
|
69 8D 0 0.05732 0.05732 -0.11464 0.00000 0.00774
|
|
70 8D+1 0.02454 0.10378 0.02454 -0.01926 -0.01926
|
|
71 8D-1 0.10378 0.02454 0.02454 0.01926 0.00000
|
|
72 8D+2 -0.09928 0.09928 0.00000 0.00894 0.00447
|
|
73 8D-2 0.02454 0.02454 0.10378 0.00000 0.01926
|
|
74 9D 0 -0.18201 -0.18201 0.36402 0.00000 0.10363
|
|
75 9D+1 -0.08785 -0.59238 -0.08785 0.23531 0.23531
|
|
76 9D-1 -0.59238 -0.08785 -0.08785 -0.23531 0.00000
|
|
77 9D+2 0.31525 -0.31525 0.00000 0.11966 0.05983
|
|
78 9D-2 -0.08785 -0.08785 -0.59238 0.00000 -0.23531
|
|
79 10F 0 -0.11946 -0.11946 0.00037 0.00000 0.29980
|
|
80 10F+1 -0.00022 0.09943 0.04689 -0.35468 -0.08015
|
|
81 10F-1 0.09943 -0.00022 0.04689 0.35468 0.01250
|
|
82 10F+2 -0.03323 0.03323 0.00000 -0.10138 -0.21642
|
|
83 10F-2 -0.14736 -0.14736 -0.14736 0.00000 0.00000
|
|
84 10F+3 0.00029 -0.07410 -0.11479 0.10448 -0.06208
|
|
85 10F-3 0.07410 -0.00029 0.11479 0.10448 0.36954
|
|
86 3 H 1S 0.17428 0.17428 -0.17428 0.00000 0.00000
|
|
87 2S -0.23154 -0.23154 0.23154 0.00000 0.00000
|
|
88 3S 2.52619 2.52619 -2.52619 0.00000 0.00000
|
|
89 4S -0.00627 -0.00627 0.00627 0.00000 0.00000
|
|
90 5PX -0.15789 -0.15353 0.15353 -0.23082 0.00000
|
|
91 5PY -0.15353 -0.15789 0.15353 0.23082 -0.23082
|
|
92 5PZ 0.15353 0.15353 -0.15789 0.00000 -0.23082
|
|
93 6PX -0.00427 0.62637 -0.62637 0.43756 0.00000
|
|
94 6PY 0.62637 -0.00427 -0.62637 -0.43756 0.43756
|
|
95 6PZ -0.62637 -0.62637 -0.00427 0.00000 0.43756
|
|
96 7PX 0.17092 0.81353 -0.81353 0.03020 0.00000
|
|
97 7PY 0.81353 0.17092 -0.81353 -0.03020 0.03020
|
|
98 7PZ -0.81353 -0.81353 0.17092 0.00000 0.03020
|
|
99 8D 0 -0.05732 -0.05732 -0.11464 0.00000 -0.00774
|
|
100 8D+1 0.02454 0.10378 -0.02454 0.01926 -0.01926
|
|
101 8D-1 0.10378 0.02454 -0.02454 -0.01926 0.00000
|
|
102 8D+2 0.09928 -0.09928 0.00000 0.00894 -0.00447
|
|
103 8D-2 -0.02454 -0.02454 0.10378 0.00000 -0.01926
|
|
104 9D 0 0.18201 0.18201 0.36402 0.00000 -0.10363
|
|
105 9D+1 -0.08785 -0.59238 0.08785 -0.23531 0.23531
|
|
106 9D-1 -0.59238 -0.08785 0.08785 0.23531 0.00000
|
|
107 9D+2 -0.31525 0.31525 0.00000 0.11966 -0.05983
|
|
108 9D-2 0.08785 0.08785 -0.59238 0.00000 0.23531
|
|
109 10F 0 0.11946 0.11946 0.00037 0.00000 -0.29980
|
|
110 10F+1 -0.00022 0.09943 -0.04689 0.35468 -0.08015
|
|
111 10F-1 0.09943 -0.00022 -0.04689 -0.35468 0.01250
|
|
112 10F+2 0.03323 -0.03323 0.00000 -0.10138 0.21642
|
|
113 10F-2 0.14736 0.14736 -0.14736 0.00000 0.00000
|
|
114 10F+3 0.00029 -0.07410 0.11479 -0.10448 -0.06208
|
|
115 10F-3 0.07410 -0.00029 -0.11479 -0.10448 0.36954
|
|
116 4 H 1S -0.17428 0.17428 0.17428 0.00000 0.00000
|
|
117 2S 0.23154 -0.23154 -0.23154 0.00000 0.00000
|
|
118 3S -2.52619 2.52619 2.52619 0.00000 0.00000
|
|
119 4S 0.00627 -0.00627 -0.00627 0.00000 0.00000
|
|
120 5PX -0.15789 0.15353 0.15353 -0.23082 0.00000
|
|
121 5PY 0.15353 -0.15789 -0.15353 -0.23082 0.23082
|
|
122 5PZ 0.15353 -0.15353 -0.15789 0.00000 -0.23082
|
|
123 6PX -0.00427 -0.62637 -0.62637 0.43756 0.00000
|
|
124 6PY -0.62637 -0.00427 0.62637 0.43756 -0.43756
|
|
125 6PZ -0.62637 0.62637 -0.00427 0.00000 0.43756
|
|
126 7PX 0.17092 -0.81353 -0.81353 0.03020 0.00000
|
|
127 7PY -0.81353 0.17092 0.81353 0.03020 -0.03020
|
|
128 7PZ -0.81353 0.81353 0.17092 0.00000 0.03020
|
|
129 8D 0 0.05732 -0.05732 0.11464 0.00000 0.00774
|
|
130 8D+1 -0.02454 0.10378 0.02454 -0.01926 0.01926
|
|
131 8D-1 0.10378 -0.02454 -0.02454 -0.01926 0.00000
|
|
132 8D+2 -0.09928 -0.09928 0.00000 -0.00894 0.00447
|
|
133 8D-2 -0.02454 0.02454 0.10378 0.00000 -0.01926
|
|
134 9D 0 -0.18201 0.18201 -0.36402 0.00000 0.10363
|
|
135 9D+1 0.08785 -0.59238 -0.08785 0.23531 -0.23531
|
|
136 9D-1 -0.59238 0.08785 0.08785 0.23531 0.00000
|
|
137 9D+2 0.31525 0.31525 0.00000 -0.11966 0.05983
|
|
138 9D-2 0.08785 -0.08785 -0.59238 0.00000 0.23531
|
|
139 10F 0 0.11946 -0.11946 0.00037 0.00000 -0.29980
|
|
140 10F+1 -0.00022 -0.09943 -0.04689 0.35468 -0.08015
|
|
141 10F-1 -0.09943 -0.00022 0.04689 0.35468 -0.01250
|
|
142 10F+2 0.03323 0.03323 0.00000 -0.10138 0.21642
|
|
143 10F-2 -0.14736 0.14736 0.14736 0.00000 0.00000
|
|
144 10F+3 0.00029 0.07410 0.11479 -0.10448 -0.06208
|
|
145 10F-3 -0.07410 -0.00029 0.11479 0.10448 -0.36954
|
|
146 5 H 1S 0.17428 -0.17428 0.17428 0.00000 0.00000
|
|
147 2S -0.23154 0.23154 -0.23154 0.00000 0.00000
|
|
148 3S 2.52619 -2.52619 2.52619 0.00000 0.00000
|
|
149 4S -0.00627 0.00627 -0.00627 0.00000 0.00000
|
|
150 5PX -0.15789 0.15353 -0.15353 0.23082 0.00000
|
|
151 5PY 0.15353 -0.15789 0.15353 0.23082 0.23082
|
|
152 5PZ -0.15353 0.15353 -0.15789 0.00000 0.23082
|
|
153 6PX -0.00427 -0.62637 0.62637 -0.43756 0.00000
|
|
154 6PY -0.62637 -0.00427 -0.62637 -0.43756 -0.43756
|
|
155 6PZ 0.62637 -0.62637 -0.00427 0.00000 -0.43756
|
|
156 7PX 0.17092 -0.81353 0.81353 -0.03020 0.00000
|
|
157 7PY -0.81353 0.17092 -0.81353 -0.03020 -0.03020
|
|
158 7PZ 0.81353 -0.81353 0.17092 0.00000 -0.03020
|
|
159 8D 0 -0.05732 0.05732 0.11464 0.00000 -0.00774
|
|
160 8D+1 -0.02454 0.10378 -0.02454 0.01926 0.01926
|
|
161 8D-1 0.10378 -0.02454 0.02454 0.01926 0.00000
|
|
162 8D+2 0.09928 0.09928 0.00000 -0.00894 -0.00447
|
|
163 8D-2 0.02454 -0.02454 0.10378 0.00000 0.01926
|
|
164 9D 0 0.18201 -0.18201 -0.36402 0.00000 -0.10363
|
|
165 9D+1 0.08785 -0.59238 0.08785 -0.23531 -0.23531
|
|
166 9D-1 -0.59238 0.08785 -0.08785 -0.23531 0.00000
|
|
167 9D+2 -0.31525 -0.31525 0.00000 -0.11966 -0.05983
|
|
168 9D-2 -0.08785 0.08785 -0.59238 0.00000 -0.23531
|
|
169 10F 0 -0.11946 0.11946 0.00037 0.00000 0.29980
|
|
170 10F+1 -0.00022 -0.09943 0.04689 -0.35468 -0.08015
|
|
171 10F-1 -0.09943 -0.00022 -0.04689 -0.35468 -0.01250
|
|
172 10F+2 -0.03323 -0.03323 0.00000 -0.10138 -0.21642
|
|
173 10F-2 0.14736 -0.14736 0.14736 0.00000 0.00000
|
|
174 10F+3 0.00029 0.07410 -0.11479 0.10448 -0.06208
|
|
175 10F-3 -0.07410 -0.00029 -0.11479 -0.10448 -0.36954
|
|
121 122 123 124 125
|
|
(T1)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 7.55374 7.62601 7.62601 7.64263 7.64263
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.09389
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.09389 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.08938
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.08938 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.35987
|
|
14 8PZ 0.00000 0.00000 0.00000 1.35987 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.05783
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.05783 0.00000
|
|
18 10D 0 0.00000 0.13027 -0.62944 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.59455
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.62944 -0.13027 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.59455 0.00000
|
|
23 11D 0 0.00000 -0.14463 0.69882 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.13862
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.69882 0.14463 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 1.13862 0.00000
|
|
28 12D 0 0.00000 0.03894 -0.18815 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.81697
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.18815 -0.03894 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.81697 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.35336 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.08697 0.00000 0.00000 0.00000 0.21639
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.06737 0.00000 0.00000 0.00000 0.27935
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.98941 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.37838 0.00000 0.00000 0.00000 0.60589
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.29310 0.00000 0.00000 0.00000 0.78220
|
|
47 15G 0 0.00000 0.09363 -0.45240 0.00000 0.00000
|
|
48 15G+1 0.94847 0.00000 0.00000 0.00000 0.00782
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.70086 0.14505 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.02212 0.00000
|
|
52 15G+3 -0.35849 0.00000 0.00000 0.00000 0.02069
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.11078 0.53529 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 -0.08365 -0.08365
|
|
57 2S 0.00000 0.00000 0.00000 -0.44951 -0.44951
|
|
58 3S 0.00000 0.00000 0.00000 -0.97428 -0.97428
|
|
59 4S 0.00000 0.00000 0.00000 0.20301 0.20301
|
|
60 5PX -0.23082 0.32764 -0.10840 -0.25409 -0.25409
|
|
61 5PY 0.00000 -0.25770 -0.22955 -0.25409 -0.18537
|
|
62 5PZ 0.23082 -0.06994 0.33795 -0.18537 -0.25409
|
|
63 6PX 0.43756 -0.46401 0.15352 0.33051 0.33051
|
|
64 6PY 0.00000 0.36496 0.32509 0.33051 0.51030
|
|
65 6PZ -0.43756 0.09905 -0.47861 0.51030 0.33051
|
|
66 7PX 0.03020 0.12188 -0.04032 -0.08920 -0.08920
|
|
67 7PY 0.00000 -0.09586 -0.08539 -0.08920 0.20162
|
|
68 7PZ -0.03020 -0.02602 0.12571 0.20162 -0.08920
|
|
69 8D 0 0.00774 0.03844 -0.18573 0.11000 -0.05500
|
|
70 8D+1 0.00000 0.06524 0.05812 -0.08168 -0.05042
|
|
71 8D-1 -0.01926 -0.08295 0.02745 -0.08168 -0.08168
|
|
72 8D+2 -0.00447 -0.18573 -0.03844 0.00000 -0.09527
|
|
73 8D-2 0.01926 0.01771 -0.08556 -0.05042 -0.08168
|
|
74 9D 0 0.10363 -0.06246 0.30180 -0.10589 0.05294
|
|
75 9D+1 0.00000 -0.06019 -0.05361 -0.06809 0.27134
|
|
76 9D-1 0.23531 0.07652 -0.02532 -0.06809 -0.06809
|
|
77 9D+2 -0.05983 0.30180 0.06246 0.00000 0.09170
|
|
78 9D-2 -0.23531 -0.01634 0.07893 0.27134 -0.06809
|
|
79 10F 0 0.29980 0.04775 -0.23073 -0.20602 0.21877
|
|
80 10F+1 0.01250 0.18921 0.11252 -0.01992 -0.24802
|
|
81 10F-1 -0.08015 -0.21833 0.02818 -0.01992 0.12616
|
|
82 10F+2 0.21642 0.20594 0.04262 0.00000 -0.14427
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.07534 -0.07534
|
|
84 10F+3 -0.36954 -0.13639 0.18077 0.26130 0.08461
|
|
85 10F-3 0.06208 -0.05344 -0.22006 -0.26130 0.16287
|
|
86 3 H 1S 0.00000 0.00000 0.00000 -0.08365 0.08365
|
|
87 2S 0.00000 0.00000 0.00000 -0.44951 0.44951
|
|
88 3S 0.00000 0.00000 0.00000 -0.97428 0.97428
|
|
89 4S 0.00000 0.00000 0.00000 0.20301 -0.20301
|
|
90 5PX -0.23082 -0.32764 0.10840 0.25409 -0.25409
|
|
91 5PY 0.00000 0.25770 0.22955 0.25409 -0.18537
|
|
92 5PZ -0.23082 -0.06994 0.33795 -0.18537 0.25409
|
|
93 6PX 0.43756 0.46401 -0.15352 -0.33051 0.33051
|
|
94 6PY 0.00000 -0.36496 -0.32509 -0.33051 0.51030
|
|
95 6PZ 0.43756 0.09905 -0.47861 0.51030 -0.33051
|
|
96 7PX 0.03020 -0.12188 0.04032 0.08920 -0.08920
|
|
97 7PY 0.00000 0.09586 0.08539 0.08920 0.20162
|
|
98 7PZ 0.03020 -0.02602 0.12571 0.20162 0.08920
|
|
99 8D 0 -0.00774 0.03844 -0.18573 0.11000 0.05500
|
|
100 8D+1 0.00000 -0.06524 -0.05812 0.08168 -0.05042
|
|
101 8D-1 -0.01926 0.08295 -0.02745 0.08168 -0.08168
|
|
102 8D+2 0.00447 -0.18573 -0.03844 0.00000 0.09527
|
|
103 8D-2 -0.01926 0.01771 -0.08556 -0.05042 0.08168
|
|
104 9D 0 -0.10363 -0.06246 0.30180 -0.10589 -0.05294
|
|
105 9D+1 0.00000 0.06019 0.05361 0.06809 0.27134
|
|
106 9D-1 0.23531 -0.07652 0.02532 0.06809 -0.06809
|
|
107 9D+2 0.05983 0.30180 0.06246 0.00000 -0.09170
|
|
108 9D-2 0.23531 -0.01634 0.07893 0.27134 0.06809
|
|
109 10F 0 -0.29980 0.04775 -0.23073 -0.20602 -0.21877
|
|
110 10F+1 0.01250 -0.18921 -0.11252 0.01992 -0.24802
|
|
111 10F-1 -0.08015 0.21833 -0.02818 0.01992 0.12616
|
|
112 10F+2 -0.21642 0.20594 0.04262 0.00000 0.14427
|
|
113 10F-2 0.00000 0.00000 0.00000 -0.07534 0.07534
|
|
114 10F+3 -0.36954 0.13639 -0.18077 -0.26130 0.08461
|
|
115 10F-3 0.06208 0.05344 0.22006 0.26130 0.16287
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.08365 0.08365
|
|
117 2S 0.00000 0.00000 0.00000 0.44951 0.44951
|
|
118 3S 0.00000 0.00000 0.00000 0.97428 0.97428
|
|
119 4S 0.00000 0.00000 0.00000 -0.20301 -0.20301
|
|
120 5PX 0.23082 0.32764 -0.10840 0.25409 0.25409
|
|
121 5PY 0.00000 0.25770 0.22955 -0.25409 -0.18537
|
|
122 5PZ 0.23082 0.06994 -0.33795 -0.18537 -0.25409
|
|
123 6PX -0.43756 -0.46401 0.15352 -0.33051 -0.33051
|
|
124 6PY 0.00000 -0.36496 -0.32509 0.33051 0.51030
|
|
125 6PZ -0.43756 -0.09905 0.47861 0.51030 0.33051
|
|
126 7PX -0.03020 0.12188 -0.04032 0.08920 0.08920
|
|
127 7PY 0.00000 0.09586 0.08539 -0.08920 0.20162
|
|
128 7PZ -0.03020 0.02602 -0.12571 0.20162 -0.08920
|
|
129 8D 0 -0.00774 0.03844 -0.18573 -0.11000 0.05500
|
|
130 8D+1 0.00000 -0.06524 -0.05812 -0.08168 -0.05042
|
|
131 8D-1 0.01926 -0.08295 0.02745 0.08168 0.08168
|
|
132 8D+2 0.00447 -0.18573 -0.03844 0.00000 0.09527
|
|
133 8D-2 0.01926 -0.01771 0.08556 -0.05042 -0.08168
|
|
134 9D 0 -0.10363 -0.06246 0.30180 0.10589 -0.05294
|
|
135 9D+1 0.00000 0.06019 0.05361 -0.06809 0.27134
|
|
136 9D-1 -0.23531 0.07652 -0.02532 0.06809 0.06809
|
|
137 9D+2 0.05983 0.30180 0.06246 0.00000 -0.09170
|
|
138 9D-2 -0.23531 0.01634 -0.07893 0.27134 -0.06809
|
|
139 10F 0 0.29980 -0.04775 0.23073 -0.20602 0.21877
|
|
140 10F+1 -0.01250 0.18921 0.11252 0.01992 0.24802
|
|
141 10F-1 -0.08015 0.21833 -0.02818 -0.01992 0.12616
|
|
142 10F+2 0.21642 -0.20594 -0.04262 0.00000 -0.14427
|
|
143 10F-2 0.00000 0.00000 0.00000 0.07534 0.07534
|
|
144 10F+3 0.36954 -0.13639 0.18077 -0.26130 -0.08461
|
|
145 10F-3 0.06208 0.05344 0.22006 -0.26130 0.16287
|
|
146 5 H 1S 0.00000 0.00000 0.00000 0.08365 -0.08365
|
|
147 2S 0.00000 0.00000 0.00000 0.44951 -0.44951
|
|
148 3S 0.00000 0.00000 0.00000 0.97428 -0.97428
|
|
149 4S 0.00000 0.00000 0.00000 -0.20301 0.20301
|
|
150 5PX 0.23082 -0.32764 0.10840 -0.25409 0.25409
|
|
151 5PY 0.00000 -0.25770 -0.22955 0.25409 -0.18537
|
|
152 5PZ -0.23082 0.06994 -0.33795 -0.18537 0.25409
|
|
153 6PX -0.43756 0.46401 -0.15352 0.33051 -0.33051
|
|
154 6PY 0.00000 0.36496 0.32509 -0.33051 0.51030
|
|
155 6PZ 0.43756 -0.09905 0.47861 0.51030 -0.33051
|
|
156 7PX -0.03020 -0.12188 0.04032 -0.08920 0.08920
|
|
157 7PY 0.00000 -0.09586 -0.08539 0.08920 0.20162
|
|
158 7PZ 0.03020 0.02602 -0.12571 0.20162 0.08920
|
|
159 8D 0 0.00774 0.03844 -0.18573 -0.11000 -0.05500
|
|
160 8D+1 0.00000 0.06524 0.05812 0.08168 -0.05042
|
|
161 8D-1 0.01926 0.08295 -0.02745 -0.08168 0.08168
|
|
162 8D+2 -0.00447 -0.18573 -0.03844 0.00000 -0.09527
|
|
163 8D-2 -0.01926 -0.01771 0.08556 -0.05042 0.08168
|
|
164 9D 0 0.10363 -0.06246 0.30180 0.10589 0.05294
|
|
165 9D+1 0.00000 -0.06019 -0.05361 0.06809 0.27134
|
|
166 9D-1 -0.23531 -0.07652 0.02532 -0.06809 0.06809
|
|
167 9D+2 -0.05983 0.30180 0.06246 0.00000 0.09170
|
|
168 9D-2 0.23531 0.01634 -0.07893 0.27134 0.06809
|
|
169 10F 0 -0.29980 -0.04775 0.23073 -0.20602 -0.21877
|
|
170 10F+1 -0.01250 -0.18921 -0.11252 -0.01992 0.24802
|
|
171 10F-1 -0.08015 -0.21833 0.02818 0.01992 0.12616
|
|
172 10F+2 -0.21642 -0.20594 -0.04262 0.00000 0.14427
|
|
173 10F-2 0.00000 0.00000 0.00000 0.07534 -0.07534
|
|
174 10F+3 0.36954 0.13639 -0.18077 0.26130 -0.08461
|
|
175 10F-3 0.06208 -0.05344 -0.22006 0.26130 0.16287
|
|
126 127 128 129 130
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (E)--V
|
|
Eigenvalues -- 7.64263 7.98180 7.98180 7.98180 7.98468
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.09389 -0.25406 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.25406 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.25406 0.00000 0.00000
|
|
9 7PX -0.08938 0.54884 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.54884 0.00000
|
|
11 7PZ 0.00000 0.00000 0.54884 0.00000 0.00000
|
|
12 8PX 1.35987 -0.51337 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.51337 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.51337 0.00000 0.00000
|
|
15 9PX -0.05783 0.46488 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.46488 0.00000
|
|
17 9PZ 0.00000 0.00000 0.46488 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.58857
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.14906 0.00000
|
|
20 10D-1 -0.59455 -0.14906 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.06646
|
|
22 10D-2 0.00000 0.00000 -0.14906 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.57540
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.74174 0.00000
|
|
25 11D-1 1.13862 -0.74174 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.06497
|
|
27 11D-2 0.00000 0.00000 -0.74174 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.17604
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.17001 0.00000
|
|
30 12D-1 0.81697 -0.17001 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.01988
|
|
32 12D-2 0.00000 0.00000 -0.17001 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.55060 0.00000 0.00000
|
|
34 13F+1 0.21639 -0.33717 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.33717 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.27935 0.43529 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.43529 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.23430 0.00000 0.00000
|
|
41 14F+1 0.60589 0.14348 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.14348 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.78220 -0.18523 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.18523 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.44136
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.07078 0.00000
|
|
49 15G-1 0.00782 -0.07078 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.07721
|
|
51 15G-2 0.00000 0.00000 0.20020 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.18727 0.00000
|
|
53 15G-3 -0.02069 0.18727 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.52223
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.08365 -0.11996 -0.11996 -0.11996 0.00000
|
|
57 2S -0.44951 0.00852 0.00852 0.00852 0.00000
|
|
58 3S -0.97428 0.81634 0.81634 0.81634 0.00000
|
|
59 4S 0.20301 -0.06993 -0.06993 -0.06993 0.00000
|
|
60 5PX -0.18537 -0.48278 0.16012 0.16012 0.05419
|
|
61 5PY -0.25409 0.16012 0.16012 -0.48278 0.08054
|
|
62 5PZ -0.25409 0.16012 -0.48278 0.16012 -0.13473
|
|
63 6PX 0.51030 0.33777 -0.17043 -0.17043 0.01103
|
|
64 6PY 0.33051 -0.17043 -0.17043 0.33777 0.01640
|
|
65 6PZ 0.33051 -0.17043 0.33777 -0.17043 -0.02743
|
|
66 7PX 0.20162 -0.80478 -0.14859 -0.14859 0.09504
|
|
67 7PY -0.08920 -0.14859 -0.14859 -0.80478 0.14125
|
|
68 7PZ -0.08920 -0.14859 -0.80478 -0.14859 -0.23629
|
|
69 8D 0 -0.05500 0.03074 -0.06149 0.03074 -0.27013
|
|
70 8D+1 -0.08168 -0.13791 -0.13791 0.08869 0.03799
|
|
71 8D-1 -0.05042 0.08869 -0.13791 -0.13791 0.02556
|
|
72 8D+2 0.09527 -0.05325 0.00000 0.05325 -0.03050
|
|
73 8D-2 -0.08168 -0.13791 0.08869 -0.13791 -0.06355
|
|
74 9D 0 0.05294 -0.17906 0.35812 -0.17906 0.56316
|
|
75 9D+1 -0.06809 0.23828 0.23828 -0.08831 0.01396
|
|
76 9D-1 0.27134 -0.08831 0.23828 0.23828 0.00939
|
|
77 9D+2 -0.09170 0.31014 0.00000 -0.31014 0.06359
|
|
78 9D-2 -0.06809 0.23828 -0.08831 0.23828 -0.02335
|
|
79 10F 0 0.21877 0.08023 -0.10699 0.08023 -0.40636
|
|
80 10F+1 0.12616 0.06552 -0.25750 0.15923 -0.26900
|
|
81 10F-1 -0.24802 0.15923 -0.25750 0.06552 -0.29699
|
|
82 10F+2 0.14427 -0.26357 0.00000 0.26357 -0.02615
|
|
83 10F-2 -0.07534 0.03308 0.03308 0.03308 0.00000
|
|
84 10F+3 -0.16287 -0.08458 -0.09797 0.22483 -0.00163
|
|
85 10F-3 -0.08461 -0.22483 0.09797 0.08458 -0.07722
|
|
86 3 H 1S 0.08365 0.11996 -0.11996 0.11996 0.00000
|
|
87 2S 0.44951 -0.00852 0.00852 -0.00852 0.00000
|
|
88 3S 0.97428 -0.81634 0.81634 -0.81634 0.00000
|
|
89 4S -0.20301 0.06993 -0.06993 0.06993 0.00000
|
|
90 5PX -0.18537 -0.48278 -0.16012 0.16012 -0.05419
|
|
91 5PY -0.25409 0.16012 -0.16012 -0.48278 -0.08054
|
|
92 5PZ 0.25409 -0.16012 -0.48278 -0.16012 -0.13473
|
|
93 6PX 0.51030 0.33777 0.17043 -0.17043 -0.01103
|
|
94 6PY 0.33051 -0.17043 0.17043 0.33777 -0.01640
|
|
95 6PZ -0.33051 0.17043 0.33777 0.17043 -0.02743
|
|
96 7PX 0.20162 -0.80478 0.14859 -0.14859 -0.09504
|
|
97 7PY -0.08920 -0.14859 0.14859 -0.80478 -0.14125
|
|
98 7PZ 0.08920 0.14859 -0.80478 0.14859 -0.23629
|
|
99 8D 0 0.05500 -0.03074 -0.06149 -0.03074 -0.27013
|
|
100 8D+1 -0.08168 -0.13791 0.13791 0.08869 -0.03799
|
|
101 8D-1 -0.05042 0.08869 0.13791 -0.13791 -0.02556
|
|
102 8D+2 -0.09527 0.05325 0.00000 -0.05325 -0.03050
|
|
103 8D-2 0.08168 0.13791 0.08869 0.13791 -0.06355
|
|
104 9D 0 -0.05294 0.17906 0.35812 0.17906 0.56316
|
|
105 9D+1 -0.06809 0.23828 -0.23828 -0.08831 -0.01396
|
|
106 9D-1 0.27134 -0.08831 -0.23828 0.23828 -0.00939
|
|
107 9D+2 0.09170 -0.31014 0.00000 0.31014 0.06359
|
|
108 9D-2 0.06809 -0.23828 -0.08831 -0.23828 -0.02335
|
|
109 10F 0 -0.21877 -0.08023 -0.10699 -0.08023 -0.40636
|
|
110 10F+1 0.12616 0.06552 0.25750 0.15923 0.26900
|
|
111 10F-1 -0.24802 0.15923 0.25750 0.06552 0.29699
|
|
112 10F+2 -0.14427 0.26357 0.00000 -0.26357 -0.02615
|
|
113 10F-2 0.07534 -0.03308 0.03308 -0.03308 0.00000
|
|
114 10F+3 -0.16287 -0.08458 0.09797 0.22483 0.00163
|
|
115 10F-3 -0.08461 -0.22483 -0.09797 0.08458 0.07722
|
|
116 4 H 1S -0.08365 -0.11996 0.11996 0.11996 0.00000
|
|
117 2S -0.44951 0.00852 -0.00852 -0.00852 0.00000
|
|
118 3S -0.97428 0.81634 -0.81634 -0.81634 0.00000
|
|
119 4S 0.20301 -0.06993 0.06993 0.06993 0.00000
|
|
120 5PX -0.18537 -0.48278 -0.16012 -0.16012 0.05419
|
|
121 5PY 0.25409 -0.16012 0.16012 -0.48278 -0.08054
|
|
122 5PZ 0.25409 -0.16012 -0.48278 0.16012 0.13473
|
|
123 6PX 0.51030 0.33777 0.17043 0.17043 0.01103
|
|
124 6PY -0.33051 0.17043 -0.17043 0.33777 -0.01640
|
|
125 6PZ -0.33051 0.17043 0.33777 -0.17043 0.02743
|
|
126 7PX 0.20162 -0.80478 0.14859 0.14859 0.09504
|
|
127 7PY 0.08920 0.14859 -0.14859 -0.80478 -0.14125
|
|
128 7PZ 0.08920 0.14859 -0.80478 -0.14859 0.23629
|
|
129 8D 0 -0.05500 0.03074 0.06149 -0.03074 -0.27013
|
|
130 8D+1 0.08168 0.13791 -0.13791 0.08869 -0.03799
|
|
131 8D-1 -0.05042 0.08869 0.13791 0.13791 0.02556
|
|
132 8D+2 0.09527 -0.05325 0.00000 -0.05325 -0.03050
|
|
133 8D-2 0.08168 0.13791 0.08869 -0.13791 0.06355
|
|
134 9D 0 0.05294 -0.17906 -0.35812 0.17906 0.56316
|
|
135 9D+1 0.06809 -0.23828 0.23828 -0.08831 -0.01396
|
|
136 9D-1 0.27134 -0.08831 -0.23828 -0.23828 0.00939
|
|
137 9D+2 -0.09170 0.31014 0.00000 0.31014 0.06359
|
|
138 9D-2 0.06809 -0.23828 -0.08831 0.23828 0.02335
|
|
139 10F 0 -0.21877 -0.08023 -0.10699 0.08023 0.40636
|
|
140 10F+1 0.12616 0.06552 0.25750 -0.15923 -0.26900
|
|
141 10F-1 0.24802 -0.15923 -0.25750 0.06552 0.29699
|
|
142 10F+2 -0.14427 0.26357 0.00000 0.26357 0.02615
|
|
143 10F-2 -0.07534 0.03308 -0.03308 -0.03308 0.00000
|
|
144 10F+3 -0.16287 -0.08458 0.09797 -0.22483 -0.00163
|
|
145 10F-3 0.08461 0.22483 0.09797 0.08458 0.07722
|
|
146 5 H 1S 0.08365 0.11996 0.11996 -0.11996 0.00000
|
|
147 2S 0.44951 -0.00852 -0.00852 0.00852 0.00000
|
|
148 3S 0.97428 -0.81634 -0.81634 0.81634 0.00000
|
|
149 4S -0.20301 0.06993 0.06993 -0.06993 0.00000
|
|
150 5PX -0.18537 -0.48278 0.16012 -0.16012 -0.05419
|
|
151 5PY 0.25409 -0.16012 -0.16012 -0.48278 0.08054
|
|
152 5PZ -0.25409 0.16012 -0.48278 -0.16012 0.13473
|
|
153 6PX 0.51030 0.33777 -0.17043 0.17043 -0.01103
|
|
154 6PY -0.33051 0.17043 0.17043 0.33777 0.01640
|
|
155 6PZ 0.33051 -0.17043 0.33777 0.17043 0.02743
|
|
156 7PX 0.20162 -0.80478 -0.14859 0.14859 -0.09504
|
|
157 7PY 0.08920 0.14859 0.14859 -0.80478 0.14125
|
|
158 7PZ -0.08920 -0.14859 -0.80478 0.14859 0.23629
|
|
159 8D 0 0.05500 -0.03074 0.06149 0.03074 -0.27013
|
|
160 8D+1 0.08168 0.13791 0.13791 0.08869 0.03799
|
|
161 8D-1 -0.05042 0.08869 -0.13791 0.13791 -0.02556
|
|
162 8D+2 -0.09527 0.05325 0.00000 0.05325 -0.03050
|
|
163 8D-2 -0.08168 -0.13791 0.08869 0.13791 0.06355
|
|
164 9D 0 -0.05294 0.17906 -0.35812 -0.17906 0.56316
|
|
165 9D+1 0.06809 -0.23828 -0.23828 -0.08831 0.01396
|
|
166 9D-1 0.27134 -0.08831 0.23828 -0.23828 -0.00939
|
|
167 9D+2 0.09170 -0.31014 0.00000 -0.31014 0.06359
|
|
168 9D-2 -0.06809 0.23828 -0.08831 -0.23828 0.02335
|
|
169 10F 0 0.21877 0.08023 -0.10699 -0.08023 0.40636
|
|
170 10F+1 0.12616 0.06552 -0.25750 -0.15923 0.26900
|
|
171 10F-1 0.24802 -0.15923 0.25750 0.06552 -0.29699
|
|
172 10F+2 0.14427 -0.26357 0.00000 -0.26357 0.02615
|
|
173 10F-2 0.07534 -0.03308 -0.03308 0.03308 0.00000
|
|
174 10F+3 -0.16287 -0.08458 -0.09797 -0.22483 0.00163
|
|
175 10F-3 0.08461 0.22483 -0.09797 0.08458 -0.07722
|
|
131 132 133 134 135
|
|
(E)--V (T1)--V (T1)--V (T1)--V (A1)--V
|
|
Eigenvalues -- 7.98468 8.03451 8.03451 8.03451 8.25171
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.11418
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.42900
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 2.60948
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 7.41912
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.13866
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.06646 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.58857 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.06497 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.57540 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.01988 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.17604 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.47976 0.00000
|
|
35 13F-1 0.00000 0.00000 0.47976 0.00000 0.00000
|
|
36 13F+2 0.00000 0.60686 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.70135
|
|
38 13F+3 0.00000 0.00000 0.00000 0.37162 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.37162 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.15336 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.15336 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.19399 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.27670
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.11879 0.00000
|
|
46 14F-3 0.00000 0.00000 0.11879 0.00000 0.00000
|
|
47 15G 0 0.04984 0.00000 0.00000 0.00000 -0.43239
|
|
48 15G+1 0.00000 0.00000 0.33813 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.33813 0.00000
|
|
50 15G+2 0.68375 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.12780 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.12780 0.00000
|
|
54 15G+4 -0.05897 0.00000 0.00000 0.00000 -0.36544
|
|
55 15G-4 0.00000 0.36147 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.20481
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 -0.60515
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 -2.41246
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 -0.39420
|
|
60 5PX -0.12429 -0.32536 0.32536 0.00000 0.11991
|
|
61 5PY 0.10907 0.32536 0.00000 0.32536 0.11991
|
|
62 5PZ 0.01521 0.00000 -0.32536 -0.32536 0.11991
|
|
63 6PX -0.02530 0.26460 -0.26460 0.00000 0.28961
|
|
64 6PY 0.02220 -0.26460 0.00000 -0.26460 0.28961
|
|
65 6PZ 0.00310 0.00000 0.26460 0.26460 0.28961
|
|
66 7PX -0.21797 -0.27560 0.27560 0.00000 0.83616
|
|
67 7PY 0.19129 0.27560 0.00000 0.27560 0.83616
|
|
68 7PZ 0.02668 0.00000 -0.27560 -0.27560 0.83616
|
|
69 8D 0 0.03050 0.00000 -0.30156 -0.30156 0.00000
|
|
70 8D+1 0.05145 0.04071 0.00000 0.04071 0.10088
|
|
71 8D-1 -0.05862 -0.04071 0.04071 0.00000 0.10088
|
|
72 8D+2 -0.27013 -0.34821 0.17410 -0.17410 0.00000
|
|
73 8D-2 0.00718 0.00000 -0.04071 -0.04071 0.10088
|
|
74 9D 0 -0.06359 0.00000 0.32514 0.32514 0.00000
|
|
75 9D+1 0.01891 0.18004 0.00000 0.18004 -0.54914
|
|
76 9D-1 -0.02154 -0.18004 0.18004 0.00000 -0.54914
|
|
77 9D+2 0.56316 0.37544 -0.18772 0.18772 0.00000
|
|
78 9D-2 0.00264 0.00000 -0.18004 -0.18004 -0.54914
|
|
79 10F 0 0.04589 0.00000 -0.01999 -0.01999 -0.20165
|
|
80 10F+1 0.15591 -0.16824 -0.19272 -0.17494 0.12349
|
|
81 10F-1 -0.09199 0.16824 -0.17494 -0.19272 0.12349
|
|
82 10F+2 -0.23161 -0.22129 0.22829 -0.22829 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.54938
|
|
84 10F+3 -0.35340 -0.15561 -0.12399 -0.13551 -0.15942
|
|
85 10F-3 -0.34486 -0.15561 0.13551 0.12399 0.15942
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.20481
|
|
87 2S 0.00000 0.00000 0.00000 0.00000 -0.60515
|
|
88 3S 0.00000 0.00000 0.00000 0.00000 -2.41246
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 -0.39420
|
|
90 5PX 0.12429 0.32536 0.32536 0.00000 -0.11991
|
|
91 5PY -0.10907 -0.32536 0.00000 0.32536 -0.11991
|
|
92 5PZ 0.01521 0.00000 0.32536 0.32536 0.11991
|
|
93 6PX 0.02530 -0.26460 -0.26460 0.00000 -0.28961
|
|
94 6PY -0.02220 0.26460 0.00000 -0.26460 -0.28961
|
|
95 6PZ 0.00310 0.00000 -0.26460 -0.26460 0.28961
|
|
96 7PX 0.21797 0.27560 0.27560 0.00000 -0.83616
|
|
97 7PY -0.19129 -0.27560 0.00000 0.27560 -0.83616
|
|
98 7PZ 0.02668 0.00000 0.27560 0.27560 0.83616
|
|
99 8D 0 0.03050 0.00000 0.30156 0.30156 0.00000
|
|
100 8D+1 -0.05145 -0.04071 0.00000 0.04071 -0.10088
|
|
101 8D-1 0.05862 0.04071 0.04071 0.00000 -0.10088
|
|
102 8D+2 -0.27013 -0.34821 -0.17410 0.17410 0.00000
|
|
103 8D-2 0.00718 0.00000 0.04071 0.04071 0.10088
|
|
104 9D 0 -0.06359 0.00000 -0.32514 -0.32514 0.00000
|
|
105 9D+1 -0.01891 -0.18004 0.00000 0.18004 0.54914
|
|
106 9D-1 0.02154 0.18004 0.18004 0.00000 0.54914
|
|
107 9D+2 0.56316 0.37544 0.18772 -0.18772 0.00000
|
|
108 9D-2 0.00264 0.00000 0.18004 0.18004 -0.54914
|
|
109 10F 0 0.04589 0.00000 0.01999 0.01999 -0.20165
|
|
110 10F+1 -0.15591 0.16824 -0.19272 -0.17494 -0.12349
|
|
111 10F-1 0.09199 -0.16824 -0.17494 -0.19272 -0.12349
|
|
112 10F+2 -0.23161 -0.22129 -0.22829 0.22829 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.54938
|
|
114 10F+3 0.35340 0.15561 -0.12399 -0.13551 0.15942
|
|
115 10F-3 0.34486 0.15561 0.13551 0.12399 -0.15942
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.20481
|
|
117 2S 0.00000 0.00000 0.00000 0.00000 -0.60515
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 -2.41246
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 -0.39420
|
|
120 5PX -0.12429 0.32536 -0.32536 0.00000 0.11991
|
|
121 5PY -0.10907 0.32536 0.00000 -0.32536 -0.11991
|
|
122 5PZ -0.01521 0.00000 -0.32536 0.32536 -0.11991
|
|
123 6PX -0.02530 -0.26460 0.26460 0.00000 0.28961
|
|
124 6PY -0.02220 -0.26460 0.00000 0.26460 -0.28961
|
|
125 6PZ -0.00310 0.00000 0.26460 -0.26460 -0.28961
|
|
126 7PX -0.21797 0.27560 -0.27560 0.00000 0.83616
|
|
127 7PY -0.19129 0.27560 0.00000 -0.27560 -0.83616
|
|
128 7PZ -0.02668 0.00000 -0.27560 0.27560 -0.83616
|
|
129 8D 0 0.03050 0.00000 0.30156 -0.30156 0.00000
|
|
130 8D+1 -0.05145 0.04071 0.00000 -0.04071 -0.10088
|
|
131 8D-1 -0.05862 0.04071 -0.04071 0.00000 0.10088
|
|
132 8D+2 -0.27013 0.34821 -0.17410 -0.17410 0.00000
|
|
133 8D-2 -0.00718 0.00000 -0.04071 0.04071 -0.10088
|
|
134 9D 0 -0.06359 0.00000 -0.32514 0.32514 0.00000
|
|
135 9D+1 -0.01891 0.18004 0.00000 -0.18004 0.54914
|
|
136 9D-1 -0.02154 0.18004 -0.18004 0.00000 -0.54914
|
|
137 9D+2 0.56316 -0.37544 0.18772 0.18772 0.00000
|
|
138 9D-2 -0.00264 0.00000 -0.18004 0.18004 0.54914
|
|
139 10F 0 -0.04589 0.00000 -0.01999 0.01999 0.20165
|
|
140 10F+1 0.15591 0.16824 0.19272 -0.17494 0.12349
|
|
141 10F-1 0.09199 0.16824 -0.17494 0.19272 -0.12349
|
|
142 10F+2 0.23161 -0.22129 0.22829 0.22829 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.54938
|
|
144 10F+3 -0.35340 0.15561 0.12399 -0.13551 -0.15942
|
|
145 10F-3 0.34486 -0.15561 0.13551 -0.12399 -0.15942
|
|
146 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.20481
|
|
147 2S 0.00000 0.00000 0.00000 0.00000 -0.60515
|
|
148 3S 0.00000 0.00000 0.00000 0.00000 -2.41246
|
|
149 4S 0.00000 0.00000 0.00000 0.00000 -0.39420
|
|
150 5PX 0.12429 -0.32536 -0.32536 0.00000 -0.11991
|
|
151 5PY 0.10907 -0.32536 0.00000 -0.32536 0.11991
|
|
152 5PZ -0.01521 0.00000 0.32536 -0.32536 -0.11991
|
|
153 6PX 0.02530 0.26460 0.26460 0.00000 -0.28961
|
|
154 6PY 0.02220 0.26460 0.00000 0.26460 0.28961
|
|
155 6PZ -0.00310 0.00000 -0.26460 0.26460 -0.28961
|
|
156 7PX 0.21797 -0.27560 -0.27560 0.00000 -0.83616
|
|
157 7PY 0.19129 -0.27560 0.00000 -0.27560 0.83616
|
|
158 7PZ -0.02668 0.00000 0.27560 -0.27560 -0.83616
|
|
159 8D 0 0.03050 0.00000 -0.30156 0.30156 0.00000
|
|
160 8D+1 0.05145 -0.04071 0.00000 -0.04071 0.10088
|
|
161 8D-1 0.05862 -0.04071 -0.04071 0.00000 -0.10088
|
|
162 8D+2 -0.27013 0.34821 0.17410 0.17410 0.00000
|
|
163 8D-2 -0.00718 0.00000 0.04071 -0.04071 -0.10088
|
|
164 9D 0 -0.06359 0.00000 0.32514 -0.32514 0.00000
|
|
165 9D+1 0.01891 -0.18004 0.00000 -0.18004 -0.54914
|
|
166 9D-1 0.02154 -0.18004 -0.18004 0.00000 0.54914
|
|
167 9D+2 0.56316 -0.37544 -0.18772 -0.18772 0.00000
|
|
168 9D-2 -0.00264 0.00000 0.18004 -0.18004 0.54914
|
|
169 10F 0 -0.04589 0.00000 0.01999 -0.01999 0.20165
|
|
170 10F+1 -0.15591 -0.16824 0.19272 -0.17494 -0.12349
|
|
171 10F-1 -0.09199 -0.16824 -0.17494 0.19272 0.12349
|
|
172 10F+2 0.23161 -0.22129 -0.22829 -0.22829 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.54938
|
|
174 10F+3 0.35340 -0.15561 0.12399 -0.13551 0.15942
|
|
175 10F-3 -0.34486 0.15561 0.13551 -0.12399 0.15942
|
|
136 137 138 139 140
|
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
|
Eigenvalues -- 8.28215 8.28215 8.28215 8.66113 8.66113
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.07763 0.00000 0.00000
|
|
7 6PY 0.00000 -0.07763 0.00000 0.00000 0.00000
|
|
8 6PZ -0.07763 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 1.31654 0.00000 0.00000
|
|
10 7PY 0.00000 1.31654 0.00000 0.00000 0.00000
|
|
11 7PZ 1.31654 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 1.93406 0.00000 0.00000
|
|
13 8PY 0.00000 1.93406 0.00000 0.00000 0.00000
|
|
14 8PZ 1.93406 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.45438 0.00000 0.00000
|
|
16 9PY 0.00000 0.45438 0.00000 0.00000 0.00000
|
|
17 9PZ 0.45438 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.23026 0.01615
|
|
19 10D+1 0.00000 0.61499 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.61499 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.01615 -0.23026
|
|
22 10D-2 0.61499 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 1.45988 -0.10238
|
|
24 11D+1 0.00000 -0.94089 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.94089 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.10238 1.45988
|
|
27 11D-2 -0.94089 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 2.58082 -0.18099
|
|
29 12D+1 0.00000 0.39299 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.39299 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.18099 2.58082
|
|
32 12D-2 0.39299 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.22926 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.14039 0.00000 0.00000
|
|
35 13F-1 0.00000 0.14039 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.18125 0.00000 0.00000
|
|
39 13F-3 0.00000 0.18125 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.13833 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.08471 0.00000 0.00000
|
|
42 14F-1 0.00000 0.08471 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.10936 0.00000 0.00000
|
|
46 14F-3 0.00000 0.10936 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.16307 0.01144
|
|
48 15G+1 0.00000 -0.15747 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.15747 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.01772 0.25263
|
|
51 15G-2 0.44540 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 -0.41663 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.41663 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.19295 -0.01353
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.05326 0.05326 0.05326 0.00000 0.00000
|
|
57 2S -0.02958 -0.02958 -0.02958 0.00000 0.00000
|
|
58 3S -1.37662 -1.37662 -1.37662 0.00000 0.00000
|
|
59 4S -0.27477 -0.27477 -0.27477 0.00000 0.00000
|
|
60 5PX 0.05492 0.05492 0.20828 -0.04254 0.08727
|
|
61 5PY 0.05492 0.20828 0.05492 -0.05431 -0.08048
|
|
62 5PZ 0.20828 0.05492 0.05492 0.09685 -0.00679
|
|
63 6PX 0.13235 0.13235 -0.28197 0.12575 -0.25795
|
|
64 6PY 0.13235 -0.28197 0.13235 0.16052 0.23787
|
|
65 6PZ -0.28197 0.13235 0.13235 -0.28626 0.02008
|
|
66 7PX 0.55653 0.55653 0.41491 0.45426 -0.93184
|
|
67 7PY 0.55653 0.41491 0.55653 0.57987 0.85932
|
|
68 7PZ 0.41491 0.55653 0.55653 -1.03413 0.07252
|
|
69 8D 0 0.04653 -0.02327 -0.02327 -0.07483 0.00525
|
|
70 8D+1 0.02220 0.37250 0.02220 -0.29328 -0.43462
|
|
71 8D-1 0.02220 0.02220 0.37250 -0.22975 0.47130
|
|
72 8D+2 0.00000 -0.04030 0.04030 -0.00525 -0.07483
|
|
73 8D-2 0.37250 0.02220 0.02220 0.52304 -0.03668
|
|
74 9D 0 0.34485 -0.17242 -0.17242 0.46875 -0.03287
|
|
75 9D+1 -0.24651 -0.47023 -0.24651 0.34341 0.50890
|
|
76 9D-1 -0.24651 -0.24651 -0.47023 0.26902 -0.55185
|
|
77 9D+2 0.00000 -0.29865 0.29865 0.03287 0.46875
|
|
78 9D-2 -0.47023 -0.24651 -0.24651 -0.61243 0.04295
|
|
79 10F 0 -0.42889 0.00859 0.00859 -0.09325 0.00654
|
|
80 10F+1 -0.03765 0.02713 0.26264 -0.10749 0.01128
|
|
81 10F-1 -0.03765 0.26264 0.02713 -0.10801 0.00383
|
|
82 10F+2 0.00000 0.04097 -0.04097 -0.00811 -0.11568
|
|
83 10F-2 0.27992 0.27992 0.27992 0.00000 0.00000
|
|
84 10F+3 -0.01830 0.03188 -0.33907 -0.03145 -0.09754
|
|
85 10F-3 0.01830 0.33907 -0.03188 0.01753 -0.10098
|
|
86 3 H 1S 0.05326 -0.05326 -0.05326 0.00000 0.00000
|
|
87 2S -0.02958 0.02958 0.02958 0.00000 0.00000
|
|
88 3S -1.37662 1.37662 1.37662 0.00000 0.00000
|
|
89 4S -0.27477 0.27477 0.27477 0.00000 0.00000
|
|
90 5PX -0.05492 0.05492 0.20828 0.04254 -0.08727
|
|
91 5PY -0.05492 0.20828 0.05492 0.05431 0.08048
|
|
92 5PZ 0.20828 -0.05492 -0.05492 0.09685 -0.00679
|
|
93 6PX -0.13235 0.13235 -0.28197 -0.12575 0.25795
|
|
94 6PY -0.13235 -0.28197 0.13235 -0.16052 -0.23787
|
|
95 6PZ -0.28197 -0.13235 -0.13235 -0.28626 0.02008
|
|
96 7PX -0.55653 0.55653 0.41491 -0.45426 0.93184
|
|
97 7PY -0.55653 0.41491 0.55653 -0.57987 -0.85932
|
|
98 7PZ 0.41491 -0.55653 -0.55653 -1.03413 0.07252
|
|
99 8D 0 0.04653 0.02327 0.02327 -0.07483 0.00525
|
|
100 8D+1 -0.02220 0.37250 0.02220 0.29328 0.43462
|
|
101 8D-1 -0.02220 0.02220 0.37250 0.22975 -0.47130
|
|
102 8D+2 0.00000 0.04030 -0.04030 -0.00525 -0.07483
|
|
103 8D-2 0.37250 -0.02220 -0.02220 0.52304 -0.03668
|
|
104 9D 0 0.34485 0.17242 0.17242 0.46875 -0.03287
|
|
105 9D+1 0.24651 -0.47023 -0.24651 -0.34341 -0.50890
|
|
106 9D-1 0.24651 -0.24651 -0.47023 -0.26902 0.55185
|
|
107 9D+2 0.00000 0.29865 -0.29865 0.03287 0.46875
|
|
108 9D-2 -0.47023 0.24651 0.24651 -0.61243 0.04295
|
|
109 10F 0 -0.42889 -0.00859 -0.00859 -0.09325 0.00654
|
|
110 10F+1 0.03765 0.02713 0.26264 0.10749 -0.01128
|
|
111 10F-1 0.03765 0.26264 0.02713 0.10801 -0.00383
|
|
112 10F+2 0.00000 -0.04097 0.04097 -0.00811 -0.11568
|
|
113 10F-2 0.27992 -0.27992 -0.27992 0.00000 0.00000
|
|
114 10F+3 0.01830 0.03188 -0.33907 0.03145 0.09754
|
|
115 10F-3 -0.01830 0.33907 -0.03188 -0.01753 0.10098
|
|
116 4 H 1S -0.05326 -0.05326 0.05326 0.00000 0.00000
|
|
117 2S 0.02958 0.02958 -0.02958 0.00000 0.00000
|
|
118 3S 1.37662 1.37662 -1.37662 0.00000 0.00000
|
|
119 4S 0.27477 0.27477 -0.27477 0.00000 0.00000
|
|
120 5PX -0.05492 -0.05492 0.20828 -0.04254 0.08727
|
|
121 5PY 0.05492 0.20828 -0.05492 0.05431 0.08048
|
|
122 5PZ 0.20828 0.05492 -0.05492 -0.09685 0.00679
|
|
123 6PX -0.13235 -0.13235 -0.28197 0.12575 -0.25795
|
|
124 6PY 0.13235 -0.28197 -0.13235 -0.16052 -0.23787
|
|
125 6PZ -0.28197 0.13235 -0.13235 0.28626 -0.02008
|
|
126 7PX -0.55653 -0.55653 0.41491 0.45426 -0.93184
|
|
127 7PY 0.55653 0.41491 -0.55653 -0.57987 -0.85932
|
|
128 7PZ 0.41491 0.55653 -0.55653 1.03413 -0.07252
|
|
129 8D 0 -0.04653 0.02327 -0.02327 -0.07483 0.00525
|
|
130 8D+1 0.02220 0.37250 -0.02220 0.29328 0.43462
|
|
131 8D-1 -0.02220 -0.02220 0.37250 -0.22975 0.47130
|
|
132 8D+2 0.00000 0.04030 0.04030 -0.00525 -0.07483
|
|
133 8D-2 0.37250 0.02220 -0.02220 -0.52304 0.03668
|
|
134 9D 0 -0.34485 0.17242 -0.17242 0.46875 -0.03287
|
|
135 9D+1 -0.24651 -0.47023 0.24651 -0.34341 -0.50890
|
|
136 9D-1 0.24651 0.24651 -0.47023 0.26902 -0.55185
|
|
137 9D+2 0.00000 0.29865 0.29865 0.03287 0.46875
|
|
138 9D-2 -0.47023 -0.24651 0.24651 0.61243 -0.04295
|
|
139 10F 0 -0.42889 0.00859 -0.00859 0.09325 -0.00654
|
|
140 10F+1 0.03765 -0.02713 0.26264 -0.10749 0.01128
|
|
141 10F-1 -0.03765 0.26264 -0.02713 0.10801 -0.00383
|
|
142 10F+2 0.00000 0.04097 0.04097 0.00811 0.11568
|
|
143 10F-2 -0.27992 -0.27992 0.27992 0.00000 0.00000
|
|
144 10F+3 0.01830 -0.03188 -0.33907 -0.03145 -0.09754
|
|
145 10F-3 0.01830 0.33907 0.03188 -0.01753 0.10098
|
|
146 5 H 1S -0.05326 0.05326 -0.05326 0.00000 0.00000
|
|
147 2S 0.02958 -0.02958 0.02958 0.00000 0.00000
|
|
148 3S 1.37662 -1.37662 1.37662 0.00000 0.00000
|
|
149 4S 0.27477 -0.27477 0.27477 0.00000 0.00000
|
|
150 5PX 0.05492 -0.05492 0.20828 0.04254 -0.08727
|
|
151 5PY -0.05492 0.20828 -0.05492 -0.05431 -0.08048
|
|
152 5PZ 0.20828 -0.05492 0.05492 -0.09685 0.00679
|
|
153 6PX 0.13235 -0.13235 -0.28197 -0.12575 0.25795
|
|
154 6PY -0.13235 -0.28197 -0.13235 0.16052 0.23787
|
|
155 6PZ -0.28197 -0.13235 0.13235 0.28626 -0.02008
|
|
156 7PX 0.55653 -0.55653 0.41491 -0.45426 0.93184
|
|
157 7PY -0.55653 0.41491 -0.55653 0.57987 0.85932
|
|
158 7PZ 0.41491 -0.55653 0.55653 1.03413 -0.07252
|
|
159 8D 0 -0.04653 -0.02327 0.02327 -0.07483 0.00525
|
|
160 8D+1 -0.02220 0.37250 -0.02220 -0.29328 -0.43462
|
|
161 8D-1 0.02220 -0.02220 0.37250 0.22975 -0.47130
|
|
162 8D+2 0.00000 -0.04030 -0.04030 -0.00525 -0.07483
|
|
163 8D-2 0.37250 -0.02220 0.02220 -0.52304 0.03668
|
|
164 9D 0 -0.34485 -0.17242 0.17242 0.46875 -0.03287
|
|
165 9D+1 0.24651 -0.47023 0.24651 0.34341 0.50890
|
|
166 9D-1 -0.24651 0.24651 -0.47023 -0.26902 0.55185
|
|
167 9D+2 0.00000 -0.29865 -0.29865 0.03287 0.46875
|
|
168 9D-2 -0.47023 0.24651 -0.24651 0.61243 -0.04295
|
|
169 10F 0 -0.42889 -0.00859 0.00859 0.09325 -0.00654
|
|
170 10F+1 -0.03765 -0.02713 0.26264 0.10749 -0.01128
|
|
171 10F-1 0.03765 0.26264 -0.02713 -0.10801 0.00383
|
|
172 10F+2 0.00000 -0.04097 -0.04097 0.00811 0.11568
|
|
173 10F-2 -0.27992 0.27992 -0.27992 0.00000 0.00000
|
|
174 10F+3 -0.01830 -0.03188 -0.33907 0.03145 0.09754
|
|
175 10F-3 -0.01830 0.33907 0.03188 0.01753 -0.10098
|
|
141 142 143 144 145
|
|
(A1)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 8.67272 8.72908 8.72908 8.72908 8.75159
|
|
1 1 C 1S 0.12596 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.33395 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -5.46012 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 15.91177 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.05397 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.35589
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 1.12582
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.37227
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.10215
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00835
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.42490
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.79744
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.32477 0.00000 0.00000 -0.05267
|
|
35 13F-1 0.00000 0.00000 -0.32477 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.41081 0.00000
|
|
37 13F-2 -0.09272 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.25157 0.00000 0.00000 0.06800
|
|
39 13F-3 0.00000 0.00000 0.25157 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 1.12420 0.00000 0.00000 0.43094
|
|
42 14F-1 0.00000 0.00000 1.12420 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 1.42201 0.00000
|
|
44 14F-2 1.91518 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.87080 0.00000 0.00000 -0.55634
|
|
46 14F-3 0.00000 0.00000 -0.87080 0.00000 0.00000
|
|
47 15G 0 -0.23060 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.13188 0.00000 0.00000
|
|
49 15G-1 0.00000 0.13188 0.00000 0.00000 -0.06016
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.04985 0.00000 0.00000
|
|
53 15G-3 0.00000 0.04985 0.00000 0.00000 0.15916
|
|
54 15G+4 -0.19489 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.14099 0.00000
|
|
56 2 H 1S 0.39044 0.00000 0.00000 0.00000 -0.02833
|
|
57 2S -1.85864 0.00000 0.00000 0.00000 -0.09629
|
|
58 3S -3.07940 0.00000 0.00000 0.00000 0.13139
|
|
59 4S -0.31313 0.00000 0.00000 0.00000 -0.02183
|
|
60 5PX 0.11257 0.00000 -0.26507 0.26507 0.13133
|
|
61 5PY 0.11257 -0.26507 0.00000 -0.26507 0.03301
|
|
62 5PZ 0.11257 0.26507 0.26507 0.00000 0.03301
|
|
63 6PX 0.27903 0.00000 0.55628 -0.55628 -0.09633
|
|
64 6PY 0.27903 0.55628 0.00000 0.55628 0.03355
|
|
65 6PZ 0.27903 -0.55628 -0.55628 0.00000 0.03355
|
|
66 7PX 0.80502 0.00000 0.03793 -0.03793 -0.11617
|
|
67 7PY 0.80502 0.03793 0.00000 0.03793 0.22535
|
|
68 7PZ 0.80502 -0.03793 -0.03793 0.00000 0.22535
|
|
69 8D 0 0.00000 -0.30346 -0.30346 0.00000 0.22878
|
|
70 8D+1 0.23885 0.31209 0.00000 0.31209 0.17544
|
|
71 8D-1 0.23885 0.00000 0.31209 -0.31209 -0.25613
|
|
72 8D+2 0.00000 -0.17520 0.17520 -0.35041 -0.39626
|
|
73 8D-2 0.23885 -0.31209 -0.31209 0.00000 0.17544
|
|
74 9D 0 0.00000 0.39759 0.39759 0.00000 -0.32507
|
|
75 9D+1 -0.12670 -0.18617 0.00000 -0.18617 -0.22558
|
|
76 9D-1 -0.12670 0.00000 -0.18617 0.18617 0.14413
|
|
77 9D+2 0.00000 0.22955 -0.22955 0.45910 0.56304
|
|
78 9D-2 -0.12670 0.18617 0.18617 0.00000 -0.22558
|
|
79 10F 0 0.08500 -0.06717 -0.06717 0.00000 0.13599
|
|
80 10F+1 -0.05205 0.06093 0.04395 0.12622 0.18208
|
|
81 10F-1 -0.05205 0.04395 0.06093 -0.12622 -0.02460
|
|
82 10F+2 0.00000 0.10763 -0.10763 0.07707 -0.07422
|
|
83 10F-2 -0.31710 0.00000 0.00000 0.00000 0.08031
|
|
84 10F+3 0.06720 0.04719 0.11901 0.01280 -0.23507
|
|
85 10F-3 -0.06720 -0.11901 -0.04719 0.01280 -0.15296
|
|
86 3 H 1S 0.39044 0.00000 0.00000 0.00000 0.02833
|
|
87 2S -1.85864 0.00000 0.00000 0.00000 0.09629
|
|
88 3S -3.07940 0.00000 0.00000 0.00000 -0.13139
|
|
89 4S -0.31313 0.00000 0.00000 0.00000 0.02183
|
|
90 5PX -0.11257 0.00000 -0.26507 -0.26507 0.13133
|
|
91 5PY -0.11257 -0.26507 0.00000 0.26507 0.03301
|
|
92 5PZ 0.11257 -0.26507 -0.26507 0.00000 -0.03301
|
|
93 6PX -0.27903 0.00000 0.55628 0.55628 -0.09633
|
|
94 6PY -0.27903 0.55628 0.00000 -0.55628 0.03355
|
|
95 6PZ 0.27903 0.55628 0.55628 0.00000 -0.03355
|
|
96 7PX -0.80502 0.00000 0.03793 0.03793 -0.11617
|
|
97 7PY -0.80502 0.03793 0.00000 -0.03793 0.22535
|
|
98 7PZ 0.80502 0.03793 0.03793 0.00000 -0.22535
|
|
99 8D 0 0.00000 0.30346 0.30346 0.00000 -0.22878
|
|
100 8D+1 -0.23885 0.31209 0.00000 -0.31209 0.17544
|
|
101 8D-1 -0.23885 0.00000 0.31209 0.31209 -0.25613
|
|
102 8D+2 0.00000 0.17520 -0.17520 -0.35041 0.39626
|
|
103 8D-2 0.23885 0.31209 0.31209 0.00000 -0.17544
|
|
104 9D 0 0.00000 -0.39759 -0.39759 0.00000 0.32507
|
|
105 9D+1 0.12670 -0.18617 0.00000 0.18617 -0.22558
|
|
106 9D-1 0.12670 0.00000 -0.18617 -0.18617 0.14413
|
|
107 9D+2 0.00000 -0.22955 0.22955 0.45910 -0.56304
|
|
108 9D-2 -0.12670 -0.18617 -0.18617 0.00000 0.22558
|
|
109 10F 0 0.08500 0.06717 0.06717 0.00000 -0.13599
|
|
110 10F+1 0.05205 0.06093 0.04395 -0.12622 0.18208
|
|
111 10F-1 0.05205 0.04395 0.06093 0.12622 -0.02460
|
|
112 10F+2 0.00000 -0.10763 0.10763 0.07707 0.07422
|
|
113 10F-2 -0.31710 0.00000 0.00000 0.00000 -0.08031
|
|
114 10F+3 -0.06720 0.04719 0.11901 -0.01280 -0.23507
|
|
115 10F-3 0.06720 -0.11901 -0.04719 -0.01280 -0.15296
|
|
116 4 H 1S 0.39044 0.00000 0.00000 0.00000 -0.02833
|
|
117 2S -1.85864 0.00000 0.00000 0.00000 -0.09629
|
|
118 3S -3.07940 0.00000 0.00000 0.00000 0.13139
|
|
119 4S -0.31313 0.00000 0.00000 0.00000 -0.02183
|
|
120 5PX 0.11257 0.00000 0.26507 -0.26507 0.13133
|
|
121 5PY -0.11257 0.26507 0.00000 -0.26507 -0.03301
|
|
122 5PZ -0.11257 -0.26507 0.26507 0.00000 -0.03301
|
|
123 6PX 0.27903 0.00000 -0.55628 0.55628 -0.09633
|
|
124 6PY -0.27903 -0.55628 0.00000 0.55628 -0.03355
|
|
125 6PZ -0.27903 0.55628 -0.55628 0.00000 -0.03355
|
|
126 7PX 0.80502 0.00000 -0.03793 0.03793 -0.11617
|
|
127 7PY -0.80502 -0.03793 0.00000 0.03793 -0.22535
|
|
128 7PZ -0.80502 0.03793 -0.03793 0.00000 -0.22535
|
|
129 8D 0 0.00000 -0.30346 0.30346 0.00000 0.22878
|
|
130 8D+1 -0.23885 -0.31209 0.00000 0.31209 -0.17544
|
|
131 8D-1 0.23885 0.00000 -0.31209 0.31209 -0.25613
|
|
132 8D+2 0.00000 -0.17520 -0.17520 0.35041 -0.39626
|
|
133 8D-2 -0.23885 0.31209 -0.31209 0.00000 -0.17544
|
|
134 9D 0 0.00000 0.39759 -0.39759 0.00000 -0.32507
|
|
135 9D+1 0.12670 0.18617 0.00000 -0.18617 0.22558
|
|
136 9D-1 -0.12670 0.00000 0.18617 -0.18617 0.14413
|
|
137 9D+2 0.00000 0.22955 0.22955 -0.45910 0.56304
|
|
138 9D-2 0.12670 -0.18617 0.18617 0.00000 0.22558
|
|
139 10F 0 -0.08500 0.06717 -0.06717 0.00000 -0.13599
|
|
140 10F+1 -0.05205 0.06093 -0.04395 -0.12622 0.18208
|
|
141 10F-1 0.05205 -0.04395 0.06093 -0.12622 0.02460
|
|
142 10F+2 0.00000 -0.10763 -0.10763 0.07707 0.07422
|
|
143 10F-2 -0.31710 0.00000 0.00000 0.00000 0.08031
|
|
144 10F+3 0.06720 0.04719 -0.11901 -0.01280 -0.23507
|
|
145 10F-3 0.06720 0.11901 -0.04719 0.01280 0.15296
|
|
146 5 H 1S 0.39044 0.00000 0.00000 0.00000 0.02833
|
|
147 2S -1.85864 0.00000 0.00000 0.00000 0.09629
|
|
148 3S -3.07940 0.00000 0.00000 0.00000 -0.13139
|
|
149 4S -0.31313 0.00000 0.00000 0.00000 0.02183
|
|
150 5PX -0.11257 0.00000 0.26507 0.26507 0.13133
|
|
151 5PY 0.11257 0.26507 0.00000 0.26507 -0.03301
|
|
152 5PZ -0.11257 0.26507 -0.26507 0.00000 0.03301
|
|
153 6PX -0.27903 0.00000 -0.55628 -0.55628 -0.09633
|
|
154 6PY 0.27903 -0.55628 0.00000 -0.55628 -0.03355
|
|
155 6PZ -0.27903 -0.55628 0.55628 0.00000 0.03355
|
|
156 7PX -0.80502 0.00000 -0.03793 -0.03793 -0.11617
|
|
157 7PY 0.80502 -0.03793 0.00000 -0.03793 -0.22535
|
|
158 7PZ -0.80502 -0.03793 0.03793 0.00000 0.22535
|
|
159 8D 0 0.00000 0.30346 -0.30346 0.00000 -0.22878
|
|
160 8D+1 0.23885 -0.31209 0.00000 -0.31209 -0.17544
|
|
161 8D-1 -0.23885 0.00000 -0.31209 -0.31209 -0.25613
|
|
162 8D+2 0.00000 0.17520 0.17520 0.35041 0.39626
|
|
163 8D-2 -0.23885 -0.31209 0.31209 0.00000 0.17544
|
|
164 9D 0 0.00000 -0.39759 0.39759 0.00000 0.32507
|
|
165 9D+1 -0.12670 0.18617 0.00000 0.18617 0.22558
|
|
166 9D-1 0.12670 0.00000 0.18617 0.18617 0.14413
|
|
167 9D+2 0.00000 -0.22955 -0.22955 -0.45910 -0.56304
|
|
168 9D-2 0.12670 0.18617 -0.18617 0.00000 -0.22558
|
|
169 10F 0 -0.08500 -0.06717 0.06717 0.00000 0.13599
|
|
170 10F+1 0.05205 0.06093 -0.04395 0.12622 0.18208
|
|
171 10F-1 -0.05205 -0.04395 0.06093 0.12622 0.02460
|
|
172 10F+2 0.00000 0.10763 0.10763 0.07707 -0.07422
|
|
173 10F-2 -0.31710 0.00000 0.00000 0.00000 -0.08031
|
|
174 10F+3 -0.06720 0.04719 -0.11901 0.01280 -0.23507
|
|
175 10F-3 -0.06720 0.11901 -0.04719 -0.01280 0.15296
|
|
146 147 148 149 150
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 8.75159 8.75159 8.90257 8.90257 8.90257
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.48483 0.00000
|
|
7 6PY -0.35589 0.00000 0.00000 0.00000 -0.48483
|
|
8 6PZ 0.00000 -0.35589 -0.48483 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 1.31102 0.00000
|
|
10 7PY 1.12582 0.00000 0.00000 0.00000 1.31102
|
|
11 7PZ 0.00000 1.12582 1.31102 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 4.87764 0.00000
|
|
13 8PY 0.37227 0.00000 0.00000 0.00000 4.87764
|
|
14 8PZ 0.00000 0.37227 4.87764 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.78931 0.00000
|
|
16 9PY -0.10215 0.00000 0.00000 0.00000 0.78931
|
|
17 9PZ 0.00000 -0.10215 0.78931 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.00835 0.00000 0.00000 0.00000 -0.85838
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.85838 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00835 -0.85838 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.42490 0.00000 0.00000 0.00000 3.22767
|
|
25 11D-1 0.00000 0.00000 0.00000 3.22767 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.42490 3.22767 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.79744 0.00000 0.00000 0.00000 1.84249
|
|
30 12D-1 0.00000 0.00000 0.00000 1.84249 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.79744 1.84249 0.00000 0.00000
|
|
33 13F 0 0.00000 0.08601 0.00804 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00493 0.00000
|
|
35 13F-1 -0.05267 0.00000 0.00000 0.00000 -0.00493
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00636 0.00000
|
|
39 13F-3 -0.06800 0.00000 0.00000 0.00000 -0.00636
|
|
40 14F 0 0.00000 -0.70372 -1.29085 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.79048 0.00000
|
|
42 14F-1 0.43094 0.00000 0.00000 0.00000 0.79048
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -1.02051 0.00000
|
|
46 14F-3 0.55634 0.00000 0.00000 0.00000 1.02051
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.06016 0.00000 0.00000 0.00000 -0.08668
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.08668 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.17015 0.24516 0.00000 0.00000
|
|
52 15G+3 -0.15916 0.00000 0.00000 0.00000 -0.22933
|
|
53 15G-3 0.00000 0.00000 0.00000 0.22933 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.02833 -0.02833 0.41595 0.41595 0.41595
|
|
57 2S -0.09629 -0.09629 -1.58663 -1.58663 -1.58663
|
|
58 3S 0.13139 0.13139 -3.50132 -3.50132 -3.50132
|
|
59 4S -0.02183 -0.02183 -0.37227 -0.37227 -0.37227
|
|
60 5PX 0.03301 0.03301 0.11931 -0.25943 0.11931
|
|
61 5PY 0.13133 0.03301 0.11931 0.11931 -0.25943
|
|
62 5PZ 0.03301 0.13133 -0.25943 0.11931 0.11931
|
|
63 6PX 0.03355 0.03355 0.33621 0.99294 0.33621
|
|
64 6PY -0.09633 0.03355 0.33621 0.33621 0.99294
|
|
65 6PZ 0.03355 -0.09633 0.99294 0.33621 0.33621
|
|
66 7PX 0.22535 0.22535 0.81608 1.14261 0.81608
|
|
67 7PY -0.11617 0.22535 0.81608 0.81608 1.14261
|
|
68 7PZ 0.22535 -0.11617 1.14261 0.81608 0.81608
|
|
69 8D 0 0.22878 -0.45756 0.20434 -0.10217 -0.10217
|
|
70 8D+1 -0.25613 0.17544 0.26989 0.26989 0.04826
|
|
71 8D-1 0.17544 0.17544 0.26989 0.04826 0.26989
|
|
72 8D+2 0.39626 0.00000 0.00000 0.17696 -0.17696
|
|
73 8D-2 0.17544 -0.25613 0.04826 0.26989 0.26989
|
|
74 9D 0 -0.32507 0.65014 -0.33929 0.16965 0.16965
|
|
75 9D+1 0.14413 -0.22558 -0.56399 -0.56399 -0.12038
|
|
76 9D-1 -0.22558 -0.22558 -0.56399 -0.12038 -0.56399
|
|
77 9D+2 -0.56304 0.00000 0.00000 -0.29384 0.29384
|
|
78 9D-2 -0.22558 0.14413 -0.12038 -0.56399 -0.56399
|
|
79 10F 0 0.13599 -0.29734 0.00012 -0.01960 -0.01960
|
|
80 10F+1 -0.02460 -0.14196 0.04948 -0.00007 -0.02547
|
|
81 10F-1 0.18208 -0.14196 0.04948 -0.02547 -0.00007
|
|
82 10F+2 0.07422 0.00000 0.00000 0.04741 -0.04741
|
|
83 10F-2 0.08031 0.08031 0.02815 0.02815 0.02815
|
|
84 10F+3 0.15296 0.06206 0.01353 0.00009 -0.04453
|
|
85 10F-3 0.23507 -0.06206 -0.01353 0.04453 -0.00009
|
|
86 3 H 1S 0.02833 -0.02833 0.41595 -0.41595 -0.41595
|
|
87 2S 0.09629 -0.09629 -1.58663 1.58663 1.58663
|
|
88 3S -0.13139 0.13139 -3.50132 3.50132 3.50132
|
|
89 4S 0.02183 -0.02183 -0.37227 0.37227 0.37227
|
|
90 5PX 0.03301 -0.03301 -0.11931 -0.25943 0.11931
|
|
91 5PY 0.13133 -0.03301 -0.11931 0.11931 -0.25943
|
|
92 5PZ -0.03301 0.13133 -0.25943 -0.11931 -0.11931
|
|
93 6PX 0.03355 -0.03355 -0.33621 0.99294 0.33621
|
|
94 6PY -0.09633 -0.03355 -0.33621 0.33621 0.99294
|
|
95 6PZ -0.03355 -0.09633 0.99294 -0.33621 -0.33621
|
|
96 7PX 0.22535 -0.22535 -0.81608 1.14261 0.81608
|
|
97 7PY -0.11617 -0.22535 -0.81608 0.81608 1.14261
|
|
98 7PZ -0.22535 -0.11617 1.14261 -0.81608 -0.81608
|
|
99 8D 0 -0.22878 -0.45756 0.20434 0.10217 0.10217
|
|
100 8D+1 -0.25613 -0.17544 -0.26989 0.26989 0.04826
|
|
101 8D-1 0.17544 -0.17544 -0.26989 0.04826 0.26989
|
|
102 8D+2 -0.39626 0.00000 0.00000 -0.17696 0.17696
|
|
103 8D-2 -0.17544 -0.25613 0.04826 -0.26989 -0.26989
|
|
104 9D 0 0.32507 0.65014 -0.33929 -0.16965 -0.16965
|
|
105 9D+1 0.14413 0.22558 0.56399 -0.56399 -0.12038
|
|
106 9D-1 -0.22558 0.22558 0.56399 -0.12038 -0.56399
|
|
107 9D+2 0.56304 0.00000 0.00000 0.29384 -0.29384
|
|
108 9D-2 0.22558 0.14413 -0.12038 0.56399 0.56399
|
|
109 10F 0 -0.13599 -0.29734 0.00012 0.01960 0.01960
|
|
110 10F+1 -0.02460 0.14196 -0.04948 -0.00007 -0.02547
|
|
111 10F-1 0.18208 0.14196 -0.04948 -0.02547 -0.00007
|
|
112 10F+2 -0.07422 0.00000 0.00000 -0.04741 0.04741
|
|
113 10F-2 -0.08031 0.08031 0.02815 -0.02815 -0.02815
|
|
114 10F+3 0.15296 -0.06206 -0.01353 0.00009 -0.04453
|
|
115 10F-3 0.23507 0.06206 0.01353 0.04453 -0.00009
|
|
116 4 H 1S 0.02833 0.02833 -0.41595 0.41595 -0.41595
|
|
117 2S 0.09629 0.09629 1.58663 -1.58663 1.58663
|
|
118 3S -0.13139 -0.13139 3.50132 -3.50132 3.50132
|
|
119 4S 0.02183 0.02183 0.37227 -0.37227 0.37227
|
|
120 5PX -0.03301 -0.03301 -0.11931 -0.25943 -0.11931
|
|
121 5PY 0.13133 0.03301 0.11931 -0.11931 -0.25943
|
|
122 5PZ 0.03301 0.13133 -0.25943 -0.11931 0.11931
|
|
123 6PX -0.03355 -0.03355 -0.33621 0.99294 -0.33621
|
|
124 6PY -0.09633 0.03355 0.33621 -0.33621 0.99294
|
|
125 6PZ 0.03355 -0.09633 0.99294 -0.33621 0.33621
|
|
126 7PX -0.22535 -0.22535 -0.81608 1.14261 -0.81608
|
|
127 7PY -0.11617 0.22535 0.81608 -0.81608 1.14261
|
|
128 7PZ 0.22535 -0.11617 1.14261 -0.81608 0.81608
|
|
129 8D 0 -0.22878 0.45756 -0.20434 -0.10217 0.10217
|
|
130 8D+1 -0.25613 0.17544 0.26989 -0.26989 0.04826
|
|
131 8D-1 -0.17544 -0.17544 -0.26989 0.04826 -0.26989
|
|
132 8D+2 -0.39626 0.00000 0.00000 0.17696 0.17696
|
|
133 8D-2 0.17544 -0.25613 0.04826 -0.26989 0.26989
|
|
134 9D 0 0.32507 -0.65014 0.33929 0.16965 -0.16965
|
|
135 9D+1 0.14413 -0.22558 -0.56399 0.56399 -0.12038
|
|
136 9D-1 0.22558 0.22558 0.56399 -0.12038 0.56399
|
|
137 9D+2 0.56304 0.00000 0.00000 -0.29384 -0.29384
|
|
138 9D-2 -0.22558 0.14413 -0.12038 0.56399 -0.56399
|
|
139 10F 0 0.13599 -0.29734 0.00012 0.01960 -0.01960
|
|
140 10F+1 0.02460 0.14196 -0.04948 -0.00007 0.02547
|
|
141 10F-1 0.18208 -0.14196 0.04948 0.02547 -0.00007
|
|
142 10F+2 0.07422 0.00000 0.00000 -0.04741 -0.04741
|
|
143 10F-2 -0.08031 -0.08031 -0.02815 0.02815 -0.02815
|
|
144 10F+3 -0.15296 -0.06206 -0.01353 0.00009 0.04453
|
|
145 10F-3 0.23507 -0.06206 -0.01353 -0.04453 -0.00009
|
|
146 5 H 1S -0.02833 0.02833 -0.41595 -0.41595 0.41595
|
|
147 2S -0.09629 0.09629 1.58663 1.58663 -1.58663
|
|
148 3S 0.13139 -0.13139 3.50132 3.50132 -3.50132
|
|
149 4S -0.02183 0.02183 0.37227 0.37227 -0.37227
|
|
150 5PX -0.03301 0.03301 0.11931 -0.25943 -0.11931
|
|
151 5PY 0.13133 -0.03301 -0.11931 -0.11931 -0.25943
|
|
152 5PZ -0.03301 0.13133 -0.25943 0.11931 -0.11931
|
|
153 6PX -0.03355 0.03355 0.33621 0.99294 -0.33621
|
|
154 6PY -0.09633 -0.03355 -0.33621 -0.33621 0.99294
|
|
155 6PZ -0.03355 -0.09633 0.99294 0.33621 -0.33621
|
|
156 7PX -0.22535 0.22535 0.81608 1.14261 -0.81608
|
|
157 7PY -0.11617 -0.22535 -0.81608 -0.81608 1.14261
|
|
158 7PZ -0.22535 -0.11617 1.14261 0.81608 -0.81608
|
|
159 8D 0 0.22878 0.45756 -0.20434 0.10217 -0.10217
|
|
160 8D+1 -0.25613 -0.17544 -0.26989 -0.26989 0.04826
|
|
161 8D-1 -0.17544 0.17544 0.26989 0.04826 -0.26989
|
|
162 8D+2 0.39626 0.00000 0.00000 -0.17696 -0.17696
|
|
163 8D-2 -0.17544 -0.25613 0.04826 0.26989 -0.26989
|
|
164 9D 0 -0.32507 -0.65014 0.33929 -0.16965 0.16965
|
|
165 9D+1 0.14413 0.22558 0.56399 0.56399 -0.12038
|
|
166 9D-1 0.22558 -0.22558 -0.56399 -0.12038 0.56399
|
|
167 9D+2 -0.56304 0.00000 0.00000 0.29384 0.29384
|
|
168 9D-2 0.22558 0.14413 -0.12038 -0.56399 0.56399
|
|
169 10F 0 -0.13599 -0.29734 0.00012 -0.01960 0.01960
|
|
170 10F+1 0.02460 -0.14196 0.04948 -0.00007 0.02547
|
|
171 10F-1 0.18208 0.14196 -0.04948 0.02547 -0.00007
|
|
172 10F+2 -0.07422 0.00000 0.00000 0.04741 0.04741
|
|
173 10F-2 0.08031 -0.08031 -0.02815 -0.02815 0.02815
|
|
174 10F+3 -0.15296 0.06206 0.01353 0.00009 0.04453
|
|
175 10F-3 0.23507 0.06206 0.01353 -0.04453 -0.00009
|
|
151 152 153 154 155
|
|
(T1)--V (T1)--V (T1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 9.30647 9.30647 9.30647 9.39015 9.39015
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.29003
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.29003 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.37275
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.37275 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 6.92509
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 6.92509 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.73562
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.73562 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.78613
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.78613 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.42446
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.42446 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.27785
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 1.27785 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.21719 0.00000
|
|
34 13F+1 0.00000 0.00000 0.59106 0.00000 -0.13300
|
|
35 13F-1 0.59106 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.74764 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.45783 0.00000 0.17170
|
|
39 13F-3 -0.45783 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.56621 0.00000
|
|
41 14F+1 0.00000 0.00000 1.06617 0.00000 -0.34673
|
|
42 14F-1 1.06617 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 1.34861 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.82585 0.00000 0.44763
|
|
46 14F-3 -0.82585 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 -0.04344 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.04344 0.00000 0.02222
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.06285 0.00000
|
|
52 15G+3 0.01642 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.01642 0.00000 -0.05879
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.04644 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.23094 0.23094
|
|
57 2S 0.00000 0.00000 0.00000 -0.61301 -0.61301
|
|
58 3S 0.00000 0.00000 0.00000 -2.74982 -2.74982
|
|
59 4S 0.00000 0.00000 0.00000 -0.17915 -0.17915
|
|
60 5PX -0.43544 0.43544 0.00000 -0.19358 0.42390
|
|
61 5PY 0.00000 -0.43544 -0.43544 -0.19358 -0.19358
|
|
62 5PZ 0.43544 0.00000 0.43544 0.42390 -0.19358
|
|
63 6PX 0.74543 -0.74543 0.00000 0.40608 -0.51242
|
|
64 6PY 0.00000 0.74543 0.74543 0.40608 0.40608
|
|
65 6PZ -0.74543 0.00000 -0.74543 -0.51242 0.40608
|
|
66 7PX 0.32842 -0.32842 0.00000 0.70026 0.09983
|
|
67 7PY 0.00000 0.32842 0.32842 0.70026 0.70026
|
|
68 7PZ -0.32842 0.00000 -0.32842 0.09983 0.70026
|
|
69 8D 0 -0.20032 0.00000 -0.20032 -0.19930 0.09965
|
|
70 8D+1 0.00000 -0.20150 -0.20150 -0.10569 -0.10569
|
|
71 8D-1 -0.20150 0.20150 0.00000 -0.10569 0.30769
|
|
72 8D+2 0.11566 -0.23131 -0.11566 0.00000 -0.17260
|
|
73 8D-2 0.20150 0.00000 0.20150 0.30769 -0.10569
|
|
74 9D 0 0.75926 0.00000 0.75926 0.42543 -0.21271
|
|
75 9D+1 0.00000 0.38254 0.38254 0.40640 0.40640
|
|
76 9D-1 0.38254 -0.38254 0.00000 0.40640 -0.47598
|
|
77 9D+2 -0.43836 0.87671 0.43836 0.00000 0.36843
|
|
78 9D-2 -0.38254 0.00000 -0.38254 -0.47598 0.40640
|
|
79 10F 0 -0.21931 0.00000 -0.21931 0.20926 0.11165
|
|
80 10F+1 -0.21132 0.05728 -0.31578 -0.25623 -0.12814
|
|
81 10F-1 -0.31578 -0.05728 -0.21132 -0.25623 0.11949
|
|
82 10F+2 0.09743 -0.39943 -0.09743 0.00000 -0.23762
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.21379 -0.21379
|
|
84 10F+3 0.11372 -0.23304 -0.24460 -0.05725 0.16543
|
|
85 10F-3 0.24460 -0.23304 -0.11372 0.05725 -0.23378
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.23094 -0.23094
|
|
87 2S 0.00000 0.00000 0.00000 -0.61301 0.61301
|
|
88 3S 0.00000 0.00000 0.00000 -2.74982 2.74982
|
|
89 4S 0.00000 0.00000 0.00000 -0.17915 0.17915
|
|
90 5PX -0.43544 -0.43544 0.00000 0.19358 0.42390
|
|
91 5PY 0.00000 0.43544 -0.43544 0.19358 -0.19358
|
|
92 5PZ -0.43544 0.00000 -0.43544 0.42390 0.19358
|
|
93 6PX 0.74543 0.74543 0.00000 -0.40608 -0.51242
|
|
94 6PY 0.00000 -0.74543 0.74543 -0.40608 0.40608
|
|
95 6PZ 0.74543 0.00000 0.74543 -0.51242 -0.40608
|
|
96 7PX 0.32842 0.32842 0.00000 -0.70026 0.09983
|
|
97 7PY 0.00000 -0.32842 0.32842 -0.70026 0.70026
|
|
98 7PZ 0.32842 0.00000 0.32842 0.09983 -0.70026
|
|
99 8D 0 0.20032 0.00000 0.20032 -0.19930 -0.09965
|
|
100 8D+1 0.00000 0.20150 -0.20150 0.10569 -0.10569
|
|
101 8D-1 -0.20150 -0.20150 0.00000 0.10569 0.30769
|
|
102 8D+2 -0.11566 -0.23131 0.11566 0.00000 0.17260
|
|
103 8D-2 -0.20150 0.00000 -0.20150 0.30769 0.10569
|
|
104 9D 0 -0.75926 0.00000 -0.75926 0.42543 0.21271
|
|
105 9D+1 0.00000 -0.38254 0.38254 -0.40640 0.40640
|
|
106 9D-1 0.38254 0.38254 0.00000 -0.40640 -0.47598
|
|
107 9D+2 0.43836 0.87671 -0.43836 0.00000 -0.36843
|
|
108 9D-2 0.38254 0.00000 0.38254 -0.47598 -0.40640
|
|
109 10F 0 0.21931 0.00000 0.21931 0.20926 -0.11165
|
|
110 10F+1 -0.21132 -0.05728 -0.31578 0.25623 -0.12814
|
|
111 10F-1 -0.31578 0.05728 -0.21132 0.25623 0.11949
|
|
112 10F+2 -0.09743 -0.39943 0.09743 0.00000 0.23762
|
|
113 10F-2 0.00000 0.00000 0.00000 -0.21379 0.21379
|
|
114 10F+3 0.11372 0.23304 -0.24460 0.05725 0.16543
|
|
115 10F-3 0.24460 0.23304 -0.11372 -0.05725 -0.23378
|
|
116 4 H 1S 0.00000 0.00000 0.00000 -0.23094 0.23094
|
|
117 2S 0.00000 0.00000 0.00000 0.61301 -0.61301
|
|
118 3S 0.00000 0.00000 0.00000 2.74982 -2.74982
|
|
119 4S 0.00000 0.00000 0.00000 0.17915 -0.17915
|
|
120 5PX 0.43544 -0.43544 0.00000 0.19358 0.42390
|
|
121 5PY 0.00000 -0.43544 0.43544 -0.19358 0.19358
|
|
122 5PZ 0.43544 0.00000 -0.43544 0.42390 0.19358
|
|
123 6PX -0.74543 0.74543 0.00000 -0.40608 -0.51242
|
|
124 6PY 0.00000 0.74543 -0.74543 0.40608 -0.40608
|
|
125 6PZ -0.74543 0.00000 0.74543 -0.51242 -0.40608
|
|
126 7PX -0.32842 0.32842 0.00000 -0.70026 0.09983
|
|
127 7PY 0.00000 0.32842 -0.32842 0.70026 -0.70026
|
|
128 7PZ -0.32842 0.00000 0.32842 0.09983 -0.70026
|
|
129 8D 0 0.20032 0.00000 -0.20032 0.19930 0.09965
|
|
130 8D+1 0.00000 -0.20150 0.20150 -0.10569 0.10569
|
|
131 8D-1 0.20150 -0.20150 0.00000 0.10569 0.30769
|
|
132 8D+2 -0.11566 0.23131 -0.11566 0.00000 -0.17260
|
|
133 8D-2 0.20150 0.00000 -0.20150 0.30769 0.10569
|
|
134 9D 0 -0.75926 0.00000 0.75926 -0.42543 -0.21271
|
|
135 9D+1 0.00000 0.38254 -0.38254 0.40640 -0.40640
|
|
136 9D-1 -0.38254 0.38254 0.00000 -0.40640 -0.47598
|
|
137 9D+2 0.43836 -0.87671 0.43836 0.00000 0.36843
|
|
138 9D-2 -0.38254 0.00000 0.38254 -0.47598 -0.40640
|
|
139 10F 0 -0.21931 0.00000 0.21931 0.20926 -0.11165
|
|
140 10F+1 0.21132 -0.05728 -0.31578 0.25623 -0.12814
|
|
141 10F-1 -0.31578 -0.05728 0.21132 -0.25623 -0.11949
|
|
142 10F+2 0.09743 -0.39943 0.09743 0.00000 0.23762
|
|
143 10F-2 0.00000 0.00000 0.00000 0.21379 -0.21379
|
|
144 10F+3 -0.11372 0.23304 -0.24460 0.05725 0.16543
|
|
145 10F-3 0.24460 -0.23304 0.11372 0.05725 0.23378
|
|
146 5 H 1S 0.00000 0.00000 0.00000 -0.23094 -0.23094
|
|
147 2S 0.00000 0.00000 0.00000 0.61301 0.61301
|
|
148 3S 0.00000 0.00000 0.00000 2.74982 2.74982
|
|
149 4S 0.00000 0.00000 0.00000 0.17915 0.17915
|
|
150 5PX 0.43544 0.43544 0.00000 -0.19358 0.42390
|
|
151 5PY 0.00000 0.43544 0.43544 0.19358 0.19358
|
|
152 5PZ -0.43544 0.00000 0.43544 0.42390 -0.19358
|
|
153 6PX -0.74543 -0.74543 0.00000 0.40608 -0.51242
|
|
154 6PY 0.00000 -0.74543 -0.74543 -0.40608 -0.40608
|
|
155 6PZ 0.74543 0.00000 -0.74543 -0.51242 0.40608
|
|
156 7PX -0.32842 -0.32842 0.00000 0.70026 0.09983
|
|
157 7PY 0.00000 -0.32842 -0.32842 -0.70026 -0.70026
|
|
158 7PZ 0.32842 0.00000 -0.32842 0.09983 0.70026
|
|
159 8D 0 -0.20032 0.00000 0.20032 0.19930 -0.09965
|
|
160 8D+1 0.00000 0.20150 0.20150 0.10569 0.10569
|
|
161 8D-1 0.20150 0.20150 0.00000 -0.10569 0.30769
|
|
162 8D+2 0.11566 0.23131 0.11566 0.00000 0.17260
|
|
163 8D-2 -0.20150 0.00000 0.20150 0.30769 -0.10569
|
|
164 9D 0 0.75926 0.00000 -0.75926 -0.42543 0.21271
|
|
165 9D+1 0.00000 -0.38254 -0.38254 -0.40640 -0.40640
|
|
166 9D-1 -0.38254 -0.38254 0.00000 0.40640 -0.47598
|
|
167 9D+2 -0.43836 -0.87671 -0.43836 0.00000 -0.36843
|
|
168 9D-2 0.38254 0.00000 -0.38254 -0.47598 0.40640
|
|
169 10F 0 0.21931 0.00000 -0.21931 0.20926 0.11165
|
|
170 10F+1 0.21132 0.05728 -0.31578 -0.25623 -0.12814
|
|
171 10F-1 -0.31578 0.05728 0.21132 0.25623 -0.11949
|
|
172 10F+2 -0.09743 -0.39943 -0.09743 0.00000 -0.23762
|
|
173 10F-2 0.00000 0.00000 0.00000 0.21379 0.21379
|
|
174 10F+3 -0.11372 -0.23304 -0.24460 -0.05725 0.16543
|
|
175 10F-3 0.24460 0.23304 0.11372 -0.05725 0.23378
|
|
156 157 158 159 160
|
|
(T2)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 9.39015 9.76309 9.76309 10.15200 10.15200
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.29003 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.37275 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 6.92509 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.73562 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.06657 -0.20017 -0.51841 0.11440
|
|
19 10D+1 -0.78613 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.20017 0.06657 -0.11440 -0.51841
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.42527 1.27878 4.49678 -0.99228
|
|
24 11D+1 0.42446 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 1.27878 -0.42527 0.99228 4.49678
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.50967 1.53256 1.59077 -0.35103
|
|
29 12D+1 1.27785 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 1.53256 -0.50967 0.35103 1.59077
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.13300 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.17170 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.34673 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.44763 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.24759 0.74450 -0.51775 0.11425
|
|
48 15G+1 0.02222 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -1.15338 0.38357 0.17700 0.80210
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.05879 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 -0.29295 -0.88091 0.61261 -0.13518
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.23094 0.00000 0.00000 0.00000 0.00000
|
|
57 2S -0.61301 0.00000 0.00000 0.00000 0.00000
|
|
58 3S -2.74982 0.00000 0.00000 0.00000 0.00000
|
|
59 4S -0.17915 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX -0.19358 0.18973 -0.21366 -0.17782 0.56206
|
|
61 5PY 0.42390 -0.27990 -0.05748 -0.39784 -0.43503
|
|
62 5PZ -0.19358 0.09017 0.27114 0.57567 -0.12703
|
|
63 6PX 0.40608 -0.19429 0.21879 0.42683 -1.34911
|
|
64 6PY -0.51242 0.28662 0.05886 0.95495 1.04420
|
|
65 6PZ 0.40608 -0.09234 -0.27765 -1.38178 0.30491
|
|
66 7PX 0.70026 -0.42767 0.48162 0.21003 -0.66387
|
|
67 7PY 0.09983 0.63093 0.12957 0.46991 0.51383
|
|
68 7PZ 0.70026 -0.20326 -0.61119 -0.67994 0.15004
|
|
69 8D 0 0.09965 -0.15337 -0.46119 0.31909 -0.07041
|
|
70 8D+1 0.30769 -0.02054 -0.00422 0.02677 0.02928
|
|
71 8D-1 -0.10569 0.01392 -0.01568 0.01197 -0.03783
|
|
72 8D+2 0.17260 -0.46119 0.15337 0.07041 0.31909
|
|
73 8D-2 -0.10569 0.00662 0.01990 -0.03874 0.00855
|
|
74 9D 0 -0.21271 0.10819 0.32533 0.90878 -0.20054
|
|
75 9D+1 -0.47598 0.44962 0.09233 0.46517 0.50865
|
|
76 9D-1 0.40640 -0.30477 0.34322 0.20791 -0.65717
|
|
77 9D+2 -0.36843 0.32533 -0.10819 0.20054 0.90878
|
|
78 9D-2 0.40640 -0.14485 -0.43555 -0.67308 0.14853
|
|
79 10F 0 0.11165 0.10098 0.30365 -0.24025 0.05301
|
|
80 10F+1 0.11949 -0.28790 0.00642 -0.43657 0.01990
|
|
81 10F-1 -0.12814 0.23440 -0.16727 -0.40440 0.16567
|
|
82 10F+2 0.23762 -0.25327 0.08423 -0.11182 -0.50672
|
|
83 10F-2 -0.21379 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.23378 0.04576 -0.29769 -0.24429 -0.28129
|
|
85 10F-3 -0.16543 0.21493 0.21100 0.10323 -0.35798
|
|
86 3 H 1S -0.23094 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.61301 0.00000 0.00000 0.00000 0.00000
|
|
88 3S 2.74982 0.00000 0.00000 0.00000 0.00000
|
|
89 4S 0.17915 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX -0.19358 -0.18973 0.21366 0.17782 -0.56206
|
|
91 5PY 0.42390 0.27990 0.05748 0.39784 0.43503
|
|
92 5PZ 0.19358 0.09017 0.27114 0.57567 -0.12703
|
|
93 6PX 0.40608 0.19429 -0.21879 -0.42683 1.34911
|
|
94 6PY -0.51242 -0.28662 -0.05886 -0.95495 -1.04420
|
|
95 6PZ -0.40608 -0.09234 -0.27765 -1.38178 0.30491
|
|
96 7PX 0.70026 0.42767 -0.48162 -0.21003 0.66387
|
|
97 7PY 0.09983 -0.63093 -0.12957 -0.46991 -0.51383
|
|
98 7PZ -0.70026 -0.20326 -0.61119 -0.67994 0.15004
|
|
99 8D 0 -0.09965 -0.15337 -0.46119 0.31909 -0.07041
|
|
100 8D+1 0.30769 0.02054 0.00422 -0.02677 -0.02928
|
|
101 8D-1 -0.10569 -0.01392 0.01568 -0.01197 0.03783
|
|
102 8D+2 -0.17260 -0.46119 0.15337 0.07041 0.31909
|
|
103 8D-2 0.10569 0.00662 0.01990 -0.03874 0.00855
|
|
104 9D 0 0.21271 0.10819 0.32533 0.90878 -0.20054
|
|
105 9D+1 -0.47598 -0.44962 -0.09233 -0.46517 -0.50865
|
|
106 9D-1 0.40640 0.30477 -0.34322 -0.20791 0.65717
|
|
107 9D+2 0.36843 0.32533 -0.10819 0.20054 0.90878
|
|
108 9D-2 -0.40640 -0.14485 -0.43555 -0.67308 0.14853
|
|
109 10F 0 -0.11165 0.10098 0.30365 -0.24025 0.05301
|
|
110 10F+1 0.11949 0.28790 -0.00642 0.43657 -0.01990
|
|
111 10F-1 -0.12814 -0.23440 0.16727 0.40440 -0.16567
|
|
112 10F+2 -0.23762 -0.25327 0.08423 -0.11182 -0.50672
|
|
113 10F-2 0.21379 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.23378 -0.04576 0.29769 0.24429 0.28129
|
|
115 10F-3 -0.16543 -0.21493 -0.21100 -0.10323 0.35798
|
|
116 4 H 1S -0.23094 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.61301 0.00000 0.00000 0.00000 0.00000
|
|
118 3S 2.74982 0.00000 0.00000 0.00000 0.00000
|
|
119 4S 0.17915 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.19358 0.18973 -0.21366 -0.17782 0.56206
|
|
121 5PY 0.42390 0.27990 0.05748 0.39784 0.43503
|
|
122 5PZ -0.19358 -0.09017 -0.27114 -0.57567 0.12703
|
|
123 6PX -0.40608 -0.19429 0.21879 0.42683 -1.34911
|
|
124 6PY -0.51242 -0.28662 -0.05886 -0.95495 -1.04420
|
|
125 6PZ 0.40608 0.09234 0.27765 1.38178 -0.30491
|
|
126 7PX -0.70026 -0.42767 0.48162 0.21003 -0.66387
|
|
127 7PY 0.09983 -0.63093 -0.12957 -0.46991 -0.51383
|
|
128 7PZ 0.70026 0.20326 0.61119 0.67994 -0.15004
|
|
129 8D 0 -0.09965 -0.15337 -0.46119 0.31909 -0.07041
|
|
130 8D+1 0.30769 0.02054 0.00422 -0.02677 -0.02928
|
|
131 8D-1 0.10569 0.01392 -0.01568 0.01197 -0.03783
|
|
132 8D+2 -0.17260 -0.46119 0.15337 0.07041 0.31909
|
|
133 8D-2 -0.10569 -0.00662 -0.01990 0.03874 -0.00855
|
|
134 9D 0 0.21271 0.10819 0.32533 0.90878 -0.20054
|
|
135 9D+1 -0.47598 -0.44962 -0.09233 -0.46517 -0.50865
|
|
136 9D-1 -0.40640 -0.30477 0.34322 0.20791 -0.65717
|
|
137 9D+2 0.36843 0.32533 -0.10819 0.20054 0.90878
|
|
138 9D-2 0.40640 0.14485 0.43555 0.67308 -0.14853
|
|
139 10F 0 0.11165 -0.10098 -0.30365 0.24025 -0.05301
|
|
140 10F+1 -0.11949 -0.28790 0.00642 -0.43657 0.01990
|
|
141 10F-1 -0.12814 -0.23440 0.16727 0.40440 -0.16567
|
|
142 10F+2 0.23762 0.25327 -0.08423 0.11182 0.50672
|
|
143 10F-2 0.21379 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 -0.23378 0.04576 -0.29769 -0.24429 -0.28129
|
|
145 10F-3 -0.16543 -0.21493 -0.21100 -0.10323 0.35798
|
|
146 5 H 1S 0.23094 0.00000 0.00000 0.00000 0.00000
|
|
147 2S -0.61301 0.00000 0.00000 0.00000 0.00000
|
|
148 3S -2.74982 0.00000 0.00000 0.00000 0.00000
|
|
149 4S -0.17915 0.00000 0.00000 0.00000 0.00000
|
|
150 5PX 0.19358 -0.18973 0.21366 0.17782 -0.56206
|
|
151 5PY 0.42390 -0.27990 -0.05748 -0.39784 -0.43503
|
|
152 5PZ 0.19358 -0.09017 -0.27114 -0.57567 0.12703
|
|
153 6PX -0.40608 0.19429 -0.21879 -0.42683 1.34911
|
|
154 6PY -0.51242 0.28662 0.05886 0.95495 1.04420
|
|
155 6PZ -0.40608 0.09234 0.27765 1.38178 -0.30491
|
|
156 7PX -0.70026 0.42767 -0.48162 -0.21003 0.66387
|
|
157 7PY 0.09983 0.63093 0.12957 0.46991 0.51383
|
|
158 7PZ -0.70026 0.20326 0.61119 0.67994 -0.15004
|
|
159 8D 0 0.09965 -0.15337 -0.46119 0.31909 -0.07041
|
|
160 8D+1 0.30769 -0.02054 -0.00422 0.02677 0.02928
|
|
161 8D-1 0.10569 -0.01392 0.01568 -0.01197 0.03783
|
|
162 8D+2 0.17260 -0.46119 0.15337 0.07041 0.31909
|
|
163 8D-2 0.10569 -0.00662 -0.01990 0.03874 -0.00855
|
|
164 9D 0 -0.21271 0.10819 0.32533 0.90878 -0.20054
|
|
165 9D+1 -0.47598 0.44962 0.09233 0.46517 0.50865
|
|
166 9D-1 -0.40640 0.30477 -0.34322 -0.20791 0.65717
|
|
167 9D+2 -0.36843 0.32533 -0.10819 0.20054 0.90878
|
|
168 9D-2 -0.40640 0.14485 0.43555 0.67308 -0.14853
|
|
169 10F 0 -0.11165 -0.10098 -0.30365 0.24025 -0.05301
|
|
170 10F+1 -0.11949 0.28790 -0.00642 0.43657 -0.01990
|
|
171 10F-1 -0.12814 0.23440 -0.16727 -0.40440 0.16567
|
|
172 10F+2 -0.23762 0.25327 -0.08423 0.11182 0.50672
|
|
173 10F-2 -0.21379 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 -0.23378 -0.04576 0.29769 0.24429 0.28129
|
|
175 10F-3 -0.16543 0.21493 0.21100 0.10323 -0.35798
|
|
161 162 163 164 165
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 10.28204 10.28204 10.28204 10.45566 10.45566
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.65334 0.00000 0.45885 0.00000
|
|
7 6PY 0.00000 0.00000 -0.65334 0.00000 0.00000
|
|
8 6PZ -0.65334 0.00000 0.00000 0.00000 0.45885
|
|
9 7PX 0.00000 -0.29588 0.00000 -2.15333 0.00000
|
|
10 7PY 0.00000 0.00000 -0.29588 0.00000 0.00000
|
|
11 7PZ -0.29588 0.00000 0.00000 0.00000 -2.15333
|
|
12 8PX 0.00000 1.65048 0.00000 -1.99584 0.00000
|
|
13 8PY 0.00000 0.00000 1.65048 0.00000 0.00000
|
|
14 8PZ 1.65048 0.00000 0.00000 0.00000 -1.99584
|
|
15 9PX 0.00000 0.03753 0.00000 -0.13236 0.00000
|
|
16 9PY 0.00000 0.00000 0.03753 0.00000 0.00000
|
|
17 9PZ 0.03753 0.00000 0.00000 0.00000 -0.13236
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.45543 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.45543 0.00000 -0.89065 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.45543 0.00000 0.00000 0.00000 -0.89065
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.31634 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.31634 0.00000 2.94797 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.31634 0.00000 0.00000 0.00000 2.94797
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.41787 0.00000 0.00000
|
|
30 12D-1 0.00000 0.41787 0.00000 0.52002 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.41787 0.00000 0.00000 0.00000 0.52002
|
|
33 13F 0 0.02907 0.00000 0.00000 0.00000 -0.64263
|
|
34 13F+1 0.00000 -0.01780 0.00000 0.39353 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.01780 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.02298 0.00000 -0.50804 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.02298 0.00000 0.00000
|
|
40 14F 0 -0.15295 0.00000 0.00000 0.00000 -1.62066
|
|
41 14F+1 0.00000 0.09366 0.00000 0.99245 0.00000
|
|
42 14F-1 0.00000 0.00000 0.09366 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.12092 0.00000 -1.28125 0.00000
|
|
46 14F-3 0.00000 0.00000 0.12092 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.41951 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.41951 0.00000 0.24553 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 1.18654 0.00000 0.00000 0.00000 -0.69446
|
|
52 15G+3 0.00000 0.00000 -1.10991 0.00000 0.00000
|
|
53 15G-3 0.00000 1.10991 0.00000 -0.64961 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.25087 -0.25087 -0.25087 0.02502 0.02502
|
|
57 2S -0.50210 -0.50210 -0.50210 -0.92562 -0.92562
|
|
58 3S 0.51308 0.51308 0.51308 1.07501 1.07501
|
|
59 4S -0.05363 -0.05363 -0.05363 -0.02230 -0.02230
|
|
60 5PX 0.40254 0.54669 0.40254 -0.21094 0.43959
|
|
61 5PY 0.40254 0.40254 0.54669 0.43959 0.43959
|
|
62 5PZ 0.54669 0.40254 0.40254 0.43959 -0.21094
|
|
63 6PX -0.17002 -0.84523 -0.17002 1.07409 -0.71598
|
|
64 6PY -0.17002 -0.17002 -0.84523 -0.71598 -0.71598
|
|
65 6PZ -0.84523 -0.17002 -0.17002 -0.71598 1.07409
|
|
66 7PX -0.18309 -0.38464 -0.18309 0.00805 -0.49548
|
|
67 7PY -0.18309 -0.18309 -0.38464 -0.49548 -0.49548
|
|
68 7PZ -0.38464 -0.18309 -0.18309 -0.49548 0.00805
|
|
69 8D 0 0.27907 -0.13953 -0.13953 0.14551 -0.29101
|
|
70 8D+1 -0.16034 -0.16034 -0.26648 -0.12019 -0.12019
|
|
71 8D-1 -0.16034 -0.26648 -0.16034 0.12828 -0.12019
|
|
72 8D+2 0.00000 0.24168 -0.24168 -0.25202 0.00000
|
|
73 8D-2 -0.26648 -0.16034 -0.16034 -0.12019 0.12828
|
|
74 9D 0 0.25798 -0.12899 -0.12899 0.31214 -0.62428
|
|
75 9D+1 0.48701 0.48701 0.22107 -0.04458 -0.04458
|
|
76 9D-1 0.48701 0.22107 0.48701 0.72182 -0.04458
|
|
77 9D+2 0.00000 0.22342 -0.22342 -0.54064 0.00000
|
|
78 9D-2 0.22107 0.48701 0.48701 -0.04458 0.72182
|
|
79 10F 0 -0.08628 0.12935 0.12935 0.06405 0.23525
|
|
80 10F+1 -0.18920 0.05284 0.03078 -0.14406 0.26355
|
|
81 10F-1 -0.18920 0.03078 0.05284 -0.34199 0.26355
|
|
82 10F+2 0.00000 -0.13913 0.13913 0.38298 0.00000
|
|
83 10F-2 -0.18511 -0.18511 -0.18511 -0.08842 -0.08842
|
|
84 10F+3 0.01706 -0.06821 0.18746 0.18598 0.28516
|
|
85 10F-3 -0.01706 -0.18746 0.06821 0.18389 -0.28516
|
|
86 3 H 1S -0.25087 0.25087 0.25087 -0.02502 0.02502
|
|
87 2S -0.50210 0.50210 0.50210 0.92562 -0.92562
|
|
88 3S 0.51308 -0.51308 -0.51308 -1.07501 1.07501
|
|
89 4S -0.05363 0.05363 0.05363 0.02230 -0.02230
|
|
90 5PX -0.40254 0.54669 0.40254 -0.21094 -0.43959
|
|
91 5PY -0.40254 0.40254 0.54669 0.43959 -0.43959
|
|
92 5PZ 0.54669 -0.40254 -0.40254 -0.43959 -0.21094
|
|
93 6PX 0.17002 -0.84523 -0.17002 1.07409 0.71598
|
|
94 6PY 0.17002 -0.17002 -0.84523 -0.71598 0.71598
|
|
95 6PZ -0.84523 0.17002 0.17002 0.71598 1.07409
|
|
96 7PX 0.18309 -0.38464 -0.18309 0.00805 0.49548
|
|
97 7PY 0.18309 -0.18309 -0.38464 -0.49548 0.49548
|
|
98 7PZ -0.38464 0.18309 0.18309 0.49548 0.00805
|
|
99 8D 0 0.27907 0.13953 0.13953 -0.14551 -0.29101
|
|
100 8D+1 0.16034 -0.16034 -0.26648 -0.12019 0.12019
|
|
101 8D-1 0.16034 -0.26648 -0.16034 0.12828 0.12019
|
|
102 8D+2 0.00000 -0.24168 0.24168 0.25202 0.00000
|
|
103 8D-2 -0.26648 0.16034 0.16034 0.12019 0.12828
|
|
104 9D 0 0.25798 0.12899 0.12899 -0.31214 -0.62428
|
|
105 9D+1 -0.48701 0.48701 0.22107 -0.04458 0.04458
|
|
106 9D-1 -0.48701 0.22107 0.48701 0.72182 0.04458
|
|
107 9D+2 0.00000 -0.22342 0.22342 0.54064 0.00000
|
|
108 9D-2 0.22107 -0.48701 -0.48701 0.04458 0.72182
|
|
109 10F 0 -0.08628 -0.12935 -0.12935 -0.06405 0.23525
|
|
110 10F+1 0.18920 0.05284 0.03078 -0.14406 -0.26355
|
|
111 10F-1 0.18920 0.03078 0.05284 -0.34199 -0.26355
|
|
112 10F+2 0.00000 0.13913 -0.13913 -0.38298 0.00000
|
|
113 10F-2 -0.18511 0.18511 0.18511 0.08842 -0.08842
|
|
114 10F+3 -0.01706 -0.06821 0.18746 0.18598 -0.28516
|
|
115 10F-3 0.01706 -0.18746 0.06821 0.18389 0.28516
|
|
116 4 H 1S 0.25087 -0.25087 0.25087 0.02502 -0.02502
|
|
117 2S 0.50210 -0.50210 0.50210 -0.92562 0.92562
|
|
118 3S -0.51308 0.51308 -0.51308 1.07501 -1.07501
|
|
119 4S 0.05363 -0.05363 0.05363 -0.02230 0.02230
|
|
120 5PX -0.40254 0.54669 -0.40254 -0.21094 -0.43959
|
|
121 5PY 0.40254 -0.40254 0.54669 -0.43959 0.43959
|
|
122 5PZ 0.54669 -0.40254 0.40254 -0.43959 -0.21094
|
|
123 6PX 0.17002 -0.84523 0.17002 1.07409 0.71598
|
|
124 6PY -0.17002 0.17002 -0.84523 0.71598 -0.71598
|
|
125 6PZ -0.84523 0.17002 -0.17002 0.71598 1.07409
|
|
126 7PX 0.18309 -0.38464 0.18309 0.00805 0.49548
|
|
127 7PY -0.18309 0.18309 -0.38464 0.49548 -0.49548
|
|
128 7PZ -0.38464 0.18309 -0.18309 0.49548 0.00805
|
|
129 8D 0 -0.27907 -0.13953 0.13953 0.14551 0.29101
|
|
130 8D+1 -0.16034 0.16034 -0.26648 0.12019 -0.12019
|
|
131 8D-1 0.16034 -0.26648 0.16034 0.12828 0.12019
|
|
132 8D+2 0.00000 0.24168 0.24168 -0.25202 0.00000
|
|
133 8D-2 -0.26648 0.16034 -0.16034 0.12019 0.12828
|
|
134 9D 0 -0.25798 -0.12899 0.12899 0.31214 0.62428
|
|
135 9D+1 0.48701 -0.48701 0.22107 0.04458 -0.04458
|
|
136 9D-1 -0.48701 0.22107 -0.48701 0.72182 0.04458
|
|
137 9D+2 0.00000 0.22342 0.22342 -0.54064 0.00000
|
|
138 9D-2 0.22107 -0.48701 0.48701 0.04458 0.72182
|
|
139 10F 0 -0.08628 -0.12935 0.12935 -0.06405 0.23525
|
|
140 10F+1 0.18920 0.05284 -0.03078 -0.14406 -0.26355
|
|
141 10F-1 -0.18920 -0.03078 0.05284 0.34199 0.26355
|
|
142 10F+2 0.00000 0.13913 0.13913 -0.38298 0.00000
|
|
143 10F-2 0.18511 -0.18511 0.18511 -0.08842 0.08842
|
|
144 10F+3 -0.01706 -0.06821 -0.18746 0.18598 -0.28516
|
|
145 10F-3 -0.01706 0.18746 0.06821 -0.18389 -0.28516
|
|
146 5 H 1S 0.25087 0.25087 -0.25087 -0.02502 -0.02502
|
|
147 2S 0.50210 0.50210 -0.50210 0.92562 0.92562
|
|
148 3S -0.51308 -0.51308 0.51308 -1.07501 -1.07501
|
|
149 4S 0.05363 0.05363 -0.05363 0.02230 0.02230
|
|
150 5PX 0.40254 0.54669 -0.40254 -0.21094 0.43959
|
|
151 5PY -0.40254 -0.40254 0.54669 -0.43959 -0.43959
|
|
152 5PZ 0.54669 0.40254 -0.40254 0.43959 -0.21094
|
|
153 6PX -0.17002 -0.84523 0.17002 1.07409 -0.71598
|
|
154 6PY 0.17002 0.17002 -0.84523 0.71598 0.71598
|
|
155 6PZ -0.84523 -0.17002 0.17002 -0.71598 1.07409
|
|
156 7PX -0.18309 -0.38464 0.18309 0.00805 -0.49548
|
|
157 7PY 0.18309 0.18309 -0.38464 0.49548 0.49548
|
|
158 7PZ -0.38464 -0.18309 0.18309 -0.49548 0.00805
|
|
159 8D 0 -0.27907 0.13953 -0.13953 -0.14551 0.29101
|
|
160 8D+1 0.16034 0.16034 -0.26648 0.12019 0.12019
|
|
161 8D-1 -0.16034 -0.26648 0.16034 0.12828 -0.12019
|
|
162 8D+2 0.00000 -0.24168 -0.24168 0.25202 0.00000
|
|
163 8D-2 -0.26648 -0.16034 0.16034 -0.12019 0.12828
|
|
164 9D 0 -0.25798 0.12899 -0.12899 -0.31214 0.62428
|
|
165 9D+1 -0.48701 -0.48701 0.22107 0.04458 0.04458
|
|
166 9D-1 0.48701 0.22107 -0.48701 0.72182 -0.04458
|
|
167 9D+2 0.00000 -0.22342 -0.22342 0.54064 0.00000
|
|
168 9D-2 0.22107 0.48701 -0.48701 -0.04458 0.72182
|
|
169 10F 0 -0.08628 0.12935 -0.12935 0.06405 0.23525
|
|
170 10F+1 -0.18920 0.05284 -0.03078 -0.14406 0.26355
|
|
171 10F-1 0.18920 -0.03078 0.05284 0.34199 -0.26355
|
|
172 10F+2 0.00000 -0.13913 -0.13913 0.38298 0.00000
|
|
173 10F-2 0.18511 0.18511 -0.18511 0.08842 0.08842
|
|
174 10F+3 0.01706 -0.06821 -0.18746 0.18598 0.28516
|
|
175 10F-3 0.01706 0.18746 0.06821 -0.18389 0.28516
|
|
166 167 168 169 170
|
|
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 10.45566 10.49962 10.88621 10.88621 10.88621
|
|
1 1 C 1S 0.00000 -0.18375 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.15165 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -1.13887 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 17.42059 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 4.30691 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.45885 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -2.15333 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -1.99584 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.13236 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.89065 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 2.94797 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.52002 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 1.03164
|
|
35 13F-1 0.39353 0.00000 0.00000 1.03164 0.00000
|
|
36 13F+2 0.00000 0.00000 1.30494 0.00000 0.00000
|
|
37 13F-2 0.00000 0.29153 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.79911
|
|
39 13F-3 0.50804 0.00000 0.00000 -0.79911 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.35911
|
|
42 14F-1 0.99245 0.00000 0.00000 1.35911 0.00000
|
|
43 14F+2 0.00000 0.00000 1.71916 0.00000 0.00000
|
|
44 14F-2 0.00000 1.08520 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.05276
|
|
46 14F-3 1.28125 0.00000 0.00000 -1.05276 0.00000
|
|
47 15G 0 0.00000 0.14165 0.00000 0.00000 0.00000
|
|
48 15G+1 0.24553 0.00000 0.00000 1.11415 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 1.11415
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.64961 0.00000 0.00000 -0.42111 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.42111
|
|
54 15G+4 0.00000 0.11971 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 1.19107 0.00000 0.00000
|
|
56 2 H 1S 0.02502 0.76597 0.00000 0.00000 0.00000
|
|
57 2S -0.92562 -1.73100 0.00000 0.00000 0.00000
|
|
58 3S 1.07501 -4.55036 0.00000 0.00000 0.00000
|
|
59 4S -0.02230 -0.32357 0.00000 0.00000 0.00000
|
|
60 5PX 0.43959 -0.48174 0.20149 -0.20149 0.00000
|
|
61 5PY -0.21094 -0.48174 -0.20149 0.00000 -0.20149
|
|
62 5PZ 0.43959 -0.48174 0.00000 0.20149 0.20149
|
|
63 6PX -0.71598 1.17129 -0.91598 0.91598 0.00000
|
|
64 6PY 1.07409 1.17129 0.91598 0.00000 0.91598
|
|
65 6PZ -0.71598 1.17129 0.00000 -0.91598 -0.91598
|
|
66 7PX -0.49548 1.03252 -0.18006 0.18006 0.00000
|
|
67 7PY 0.00805 1.03252 0.18006 0.00000 0.18006
|
|
68 7PZ -0.49548 1.03252 0.00000 -0.18006 -0.18006
|
|
69 8D 0 0.14551 0.00000 0.00000 0.34458 0.34458
|
|
70 8D+1 0.12828 -0.01460 0.31435 0.00000 0.31435
|
|
71 8D-1 -0.12019 -0.01460 -0.31435 0.31435 0.00000
|
|
72 8D+2 0.25202 0.00000 0.39788 -0.19894 0.19894
|
|
73 8D-2 -0.12019 -0.01460 0.00000 -0.31435 -0.31435
|
|
74 9D 0 0.31214 0.00000 0.00000 0.47525 0.47525
|
|
75 9D+1 0.72182 -0.44342 0.17730 0.00000 0.17730
|
|
76 9D-1 -0.04458 -0.44342 -0.17730 0.17730 0.00000
|
|
77 9D+2 0.54064 0.00000 0.54877 -0.27439 0.27439
|
|
78 9D-2 -0.04458 -0.44342 0.00000 -0.17730 -0.17730
|
|
79 10F 0 0.06405 -0.10017 0.00000 -0.11762 -0.11762
|
|
80 10F+1 -0.34199 0.06134 -0.08125 -0.22530 -0.29882
|
|
81 10F-1 -0.14406 0.06134 0.08125 -0.29882 -0.22530
|
|
82 10F+2 -0.38298 0.00000 -0.37799 0.19388 -0.19388
|
|
83 10F-2 -0.08842 0.08736 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.18389 -0.07919 -0.21171 -0.02574 -0.23147
|
|
85 10F-3 -0.18598 0.07919 -0.21171 0.23147 0.02574
|
|
86 3 H 1S -0.02502 0.76597 0.00000 0.00000 0.00000
|
|
87 2S 0.92562 -1.73100 0.00000 0.00000 0.00000
|
|
88 3S -1.07501 -4.55036 0.00000 0.00000 0.00000
|
|
89 4S 0.02230 -0.32357 0.00000 0.00000 0.00000
|
|
90 5PX 0.43959 0.48174 -0.20149 -0.20149 0.00000
|
|
91 5PY -0.21094 0.48174 0.20149 0.00000 -0.20149
|
|
92 5PZ -0.43959 -0.48174 0.00000 -0.20149 -0.20149
|
|
93 6PX -0.71598 -1.17129 0.91598 0.91598 0.00000
|
|
94 6PY 1.07409 -1.17129 -0.91598 0.00000 0.91598
|
|
95 6PZ 0.71598 1.17129 0.00000 0.91598 0.91598
|
|
96 7PX -0.49548 -1.03252 0.18006 0.18006 0.00000
|
|
97 7PY 0.00805 -1.03252 -0.18006 0.00000 0.18006
|
|
98 7PZ 0.49548 1.03252 0.00000 0.18006 0.18006
|
|
99 8D 0 -0.14551 0.00000 0.00000 -0.34458 -0.34458
|
|
100 8D+1 0.12828 0.01460 -0.31435 0.00000 0.31435
|
|
101 8D-1 -0.12019 0.01460 0.31435 0.31435 0.00000
|
|
102 8D+2 -0.25202 0.00000 0.39788 0.19894 -0.19894
|
|
103 8D-2 0.12019 -0.01460 0.00000 0.31435 0.31435
|
|
104 9D 0 -0.31214 0.00000 0.00000 -0.47525 -0.47525
|
|
105 9D+1 0.72182 0.44342 -0.17730 0.00000 0.17730
|
|
106 9D-1 -0.04458 0.44342 0.17730 0.17730 0.00000
|
|
107 9D+2 -0.54064 0.00000 0.54877 0.27439 -0.27439
|
|
108 9D-2 0.04458 -0.44342 0.00000 0.17730 0.17730
|
|
109 10F 0 -0.06405 -0.10017 0.00000 0.11762 0.11762
|
|
110 10F+1 -0.34199 -0.06134 0.08125 -0.22530 -0.29882
|
|
111 10F-1 -0.14406 -0.06134 -0.08125 -0.29882 -0.22530
|
|
112 10F+2 0.38298 0.00000 -0.37799 -0.19388 0.19388
|
|
113 10F-2 0.08842 0.08736 0.00000 0.00000 0.00000
|
|
114 10F+3 -0.18389 0.07919 0.21171 -0.02574 -0.23147
|
|
115 10F-3 -0.18598 -0.07919 0.21171 0.23147 0.02574
|
|
116 4 H 1S -0.02502 0.76597 0.00000 0.00000 0.00000
|
|
117 2S 0.92562 -1.73100 0.00000 0.00000 0.00000
|
|
118 3S -1.07501 -4.55036 0.00000 0.00000 0.00000
|
|
119 4S 0.02230 -0.32357 0.00000 0.00000 0.00000
|
|
120 5PX -0.43959 -0.48174 -0.20149 0.20149 0.00000
|
|
121 5PY -0.21094 0.48174 -0.20149 0.00000 0.20149
|
|
122 5PZ 0.43959 0.48174 0.00000 0.20149 -0.20149
|
|
123 6PX 0.71598 1.17129 0.91598 -0.91598 0.00000
|
|
124 6PY 1.07409 -1.17129 0.91598 0.00000 -0.91598
|
|
125 6PZ -0.71598 -1.17129 0.00000 -0.91598 0.91598
|
|
126 7PX 0.49548 1.03252 0.18006 -0.18006 0.00000
|
|
127 7PY 0.00805 -1.03252 0.18006 0.00000 -0.18006
|
|
128 7PZ -0.49548 -1.03252 0.00000 -0.18006 0.18006
|
|
129 8D 0 -0.14551 0.00000 0.00000 -0.34458 0.34458
|
|
130 8D+1 0.12828 0.01460 0.31435 0.00000 -0.31435
|
|
131 8D-1 0.12019 -0.01460 0.31435 -0.31435 0.00000
|
|
132 8D+2 -0.25202 0.00000 -0.39788 0.19894 0.19894
|
|
133 8D-2 -0.12019 0.01460 0.00000 -0.31435 0.31435
|
|
134 9D 0 -0.31214 0.00000 0.00000 -0.47525 0.47525
|
|
135 9D+1 0.72182 0.44342 0.17730 0.00000 -0.17730
|
|
136 9D-1 0.04458 -0.44342 0.17730 -0.17730 0.00000
|
|
137 9D+2 -0.54064 0.00000 -0.54877 0.27439 0.27439
|
|
138 9D-2 -0.04458 0.44342 0.00000 -0.17730 0.17730
|
|
139 10F 0 0.06405 0.10017 0.00000 -0.11762 0.11762
|
|
140 10F+1 0.34199 0.06134 0.08125 0.22530 -0.29882
|
|
141 10F-1 -0.14406 -0.06134 0.08125 -0.29882 0.22530
|
|
142 10F+2 -0.38298 0.00000 -0.37799 0.19388 0.19388
|
|
143 10F-2 0.08842 0.08736 0.00000 0.00000 0.00000
|
|
144 10F+3 0.18389 -0.07919 0.21171 0.02574 -0.23147
|
|
145 10F-3 -0.18598 -0.07919 -0.21171 0.23147 -0.02574
|
|
146 5 H 1S 0.02502 0.76597 0.00000 0.00000 0.00000
|
|
147 2S -0.92562 -1.73100 0.00000 0.00000 0.00000
|
|
148 3S 1.07501 -4.55036 0.00000 0.00000 0.00000
|
|
149 4S -0.02230 -0.32357 0.00000 0.00000 0.00000
|
|
150 5PX -0.43959 0.48174 0.20149 0.20149 0.00000
|
|
151 5PY -0.21094 -0.48174 0.20149 0.00000 0.20149
|
|
152 5PZ -0.43959 0.48174 0.00000 -0.20149 0.20149
|
|
153 6PX 0.71598 -1.17129 -0.91598 -0.91598 0.00000
|
|
154 6PY 1.07409 1.17129 -0.91598 0.00000 -0.91598
|
|
155 6PZ 0.71598 -1.17129 0.00000 0.91598 -0.91598
|
|
156 7PX 0.49548 -1.03252 -0.18006 -0.18006 0.00000
|
|
157 7PY 0.00805 1.03252 -0.18006 0.00000 -0.18006
|
|
158 7PZ 0.49548 -1.03252 0.00000 0.18006 -0.18006
|
|
159 8D 0 0.14551 0.00000 0.00000 0.34458 -0.34458
|
|
160 8D+1 0.12828 -0.01460 -0.31435 0.00000 -0.31435
|
|
161 8D-1 0.12019 0.01460 -0.31435 -0.31435 0.00000
|
|
162 8D+2 0.25202 0.00000 -0.39788 -0.19894 -0.19894
|
|
163 8D-2 0.12019 0.01460 0.00000 0.31435 -0.31435
|
|
164 9D 0 0.31214 0.00000 0.00000 0.47525 -0.47525
|
|
165 9D+1 0.72182 -0.44342 -0.17730 0.00000 -0.17730
|
|
166 9D-1 0.04458 0.44342 -0.17730 -0.17730 0.00000
|
|
167 9D+2 0.54064 0.00000 -0.54877 -0.27439 -0.27439
|
|
168 9D-2 0.04458 0.44342 0.00000 0.17730 -0.17730
|
|
169 10F 0 -0.06405 0.10017 0.00000 0.11762 -0.11762
|
|
170 10F+1 0.34199 -0.06134 -0.08125 0.22530 -0.29882
|
|
171 10F-1 -0.14406 0.06134 -0.08125 -0.29882 0.22530
|
|
172 10F+2 0.38298 0.00000 -0.37799 -0.19388 -0.19388
|
|
173 10F-2 -0.08842 0.08736 0.00000 0.00000 0.00000
|
|
174 10F+3 0.18389 0.07919 -0.21171 0.02574 -0.23147
|
|
175 10F-3 -0.18598 0.07919 0.21171 0.23147 -0.02574
|
|
171 172 173 174 175
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 11.13067 12.80217 12.80217 12.80217 27.45536
|
|
1 1 C 1S -0.22583 0.00000 0.00000 0.00000 2.37939
|
|
2 2S -0.37105 0.00000 0.00000 0.00000 4.00800
|
|
3 3S -6.52203 0.00000 0.00000 0.00000 6.15685
|
|
4 4S 17.64679 0.00000 0.00000 0.00000 -0.08507
|
|
5 5S 2.00848 0.00000 0.00000 0.00000 0.95816
|
|
6 6PX 0.00000 0.00000 -1.16318 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -1.16318 0.00000
|
|
8 6PZ 0.00000 -1.16318 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 4.46472 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 4.46472 0.00000
|
|
11 7PZ 0.00000 4.46472 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 6.24749 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 6.24749 0.00000
|
|
14 8PZ 0.00000 6.24749 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.58493 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.58493 0.00000
|
|
17 9PZ 0.00000 0.58493 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.24121 0.00000
|
|
20 10D-1 0.00000 0.00000 0.24121 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.24121 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 4.54079 0.00000
|
|
25 11D-1 0.00000 0.00000 4.54079 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 4.54079 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 1.68473 0.00000
|
|
30 12D-1 0.00000 0.00000 1.68473 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 1.68473 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.92434 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.56604 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.56604 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 1.21116 0.00000 0.00000 0.00000 0.74663
|
|
38 13F+3 0.00000 0.00000 -0.73075 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.73075 0.00000
|
|
40 14F 0 0.00000 -1.22097 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.74769 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.74769 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 2.89700 0.00000 0.00000 0.00000 -0.57336
|
|
45 14F+3 0.00000 0.00000 -0.96526 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.96526 0.00000
|
|
47 15G 0 -0.76491 0.00000 0.00000 0.00000 -0.03689
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.14131 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.14131 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.39968 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.37387 0.00000
|
|
53 15G-3 0.00000 0.00000 0.37387 0.00000 0.00000
|
|
54 15G+4 -0.64647 0.00000 0.00000 0.00000 -0.03118
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.51200 0.85741 0.85741 0.85741 0.22881
|
|
57 2S -3.37704 -2.96990 -2.96990 -2.96990 -0.12891
|
|
58 3S -2.60351 -4.01168 -4.01168 -4.01168 -0.81734
|
|
59 4S -0.12648 -0.07033 -0.07033 -0.07033 -0.09069
|
|
60 5PX 0.23011 -0.13608 -0.27074 -0.13608 -0.12829
|
|
61 5PY 0.23011 -0.13608 -0.13608 -0.27074 -0.12829
|
|
62 5PZ 0.23011 -0.27074 -0.13608 -0.13608 -0.12829
|
|
63 6PX 0.71620 1.37079 1.77052 1.37079 0.51245
|
|
64 6PY 0.71620 1.37079 1.37079 1.77052 0.51245
|
|
65 6PZ 0.71620 1.77052 1.37079 1.37079 0.51245
|
|
66 7PX 0.46046 0.81989 0.94742 0.81989 0.26280
|
|
67 7PY 0.46046 0.81989 0.81989 0.94742 0.26280
|
|
68 7PZ 0.46046 0.94742 0.81989 0.81989 0.26280
|
|
69 8D 0 0.00000 -0.01277 0.00638 0.00638 0.00000
|
|
70 8D+1 -0.38091 -0.32033 -0.32033 -0.30718 -0.09324
|
|
71 8D-1 -0.38091 -0.32033 -0.30718 -0.32033 -0.09324
|
|
72 8D+2 0.00000 0.00000 -0.01106 0.01106 0.00000
|
|
73 8D-2 -0.38091 -0.30718 -0.32033 -0.32033 -0.09324
|
|
74 9D 0 0.00000 -0.14029 0.07014 0.07014 0.00000
|
|
75 9D+1 0.19543 -0.58426 -0.58426 -0.34863 -0.40300
|
|
76 9D-1 0.19543 -0.58426 -0.34863 -0.58426 -0.40300
|
|
77 9D+2 0.00000 0.00000 -0.12149 0.12149 0.00000
|
|
78 9D-2 0.19543 -0.34863 -0.58426 -0.58426 -0.40300
|
|
79 10F 0 0.00005 -0.14855 -0.13726 -0.13726 -0.12250
|
|
80 10F+1 -0.00003 0.12948 0.09097 0.03863 0.07501
|
|
81 10F-1 -0.00003 0.12948 0.03863 0.09097 0.07501
|
|
82 10F+2 0.00000 0.00000 0.05746 -0.05746 0.00000
|
|
83 10F-2 -0.09257 0.30350 0.30350 0.30350 0.29649
|
|
84 10F+3 0.00004 -0.07333 -0.11744 -0.14370 -0.09684
|
|
85 10F-3 -0.00004 0.07333 0.14370 0.11744 0.09684
|
|
86 3 H 1S 0.51200 0.85741 -0.85741 -0.85741 0.22881
|
|
87 2S -3.37704 -2.96990 2.96990 2.96990 -0.12891
|
|
88 3S -2.60351 -4.01168 4.01168 4.01168 -0.81734
|
|
89 4S -0.12648 -0.07033 0.07033 0.07033 -0.09069
|
|
90 5PX -0.23011 0.13608 -0.27074 -0.13608 0.12829
|
|
91 5PY -0.23011 0.13608 -0.13608 -0.27074 0.12829
|
|
92 5PZ 0.23011 -0.27074 0.13608 0.13608 -0.12829
|
|
93 6PX -0.71620 -1.37079 1.77052 1.37079 -0.51245
|
|
94 6PY -0.71620 -1.37079 1.37079 1.77052 -0.51245
|
|
95 6PZ 0.71620 1.77052 -1.37079 -1.37079 0.51245
|
|
96 7PX -0.46046 -0.81989 0.94742 0.81989 -0.26280
|
|
97 7PY -0.46046 -0.81989 0.81989 0.94742 -0.26280
|
|
98 7PZ 0.46046 0.94742 -0.81989 -0.81989 0.26280
|
|
99 8D 0 0.00000 -0.01277 -0.00638 -0.00638 0.00000
|
|
100 8D+1 0.38091 0.32033 -0.32033 -0.30718 0.09324
|
|
101 8D-1 0.38091 0.32033 -0.30718 -0.32033 0.09324
|
|
102 8D+2 0.00000 0.00000 0.01106 -0.01106 0.00000
|
|
103 8D-2 -0.38091 -0.30718 0.32033 0.32033 -0.09324
|
|
104 9D 0 0.00000 -0.14029 -0.07014 -0.07014 0.00000
|
|
105 9D+1 -0.19543 0.58426 -0.58426 -0.34863 0.40300
|
|
106 9D-1 -0.19543 0.58426 -0.34863 -0.58426 0.40300
|
|
107 9D+2 0.00000 0.00000 0.12149 -0.12149 0.00000
|
|
108 9D-2 0.19543 -0.34863 0.58426 0.58426 -0.40300
|
|
109 10F 0 0.00005 -0.14855 0.13726 0.13726 -0.12250
|
|
110 10F+1 0.00003 -0.12948 0.09097 0.03863 -0.07501
|
|
111 10F-1 0.00003 -0.12948 0.03863 0.09097 -0.07501
|
|
112 10F+2 0.00000 0.00000 -0.05746 0.05746 0.00000
|
|
113 10F-2 -0.09257 0.30350 -0.30350 -0.30350 0.29649
|
|
114 10F+3 -0.00004 0.07333 -0.11744 -0.14370 0.09684
|
|
115 10F-3 0.00004 -0.07333 0.14370 0.11744 -0.09684
|
|
116 4 H 1S 0.51200 -0.85741 0.85741 -0.85741 0.22881
|
|
117 2S -3.37704 2.96990 -2.96990 2.96990 -0.12891
|
|
118 3S -2.60351 4.01168 -4.01168 4.01168 -0.81734
|
|
119 4S -0.12648 0.07033 -0.07033 0.07033 -0.09069
|
|
120 5PX 0.23011 0.13608 -0.27074 0.13608 -0.12829
|
|
121 5PY -0.23011 -0.13608 0.13608 -0.27074 0.12829
|
|
122 5PZ -0.23011 -0.27074 0.13608 -0.13608 0.12829
|
|
123 6PX 0.71620 -1.37079 1.77052 -1.37079 0.51245
|
|
124 6PY -0.71620 1.37079 -1.37079 1.77052 -0.51245
|
|
125 6PZ -0.71620 1.77052 -1.37079 1.37079 -0.51245
|
|
126 7PX 0.46046 -0.81989 0.94742 -0.81989 0.26280
|
|
127 7PY -0.46046 0.81989 -0.81989 0.94742 -0.26280
|
|
128 7PZ -0.46046 0.94742 -0.81989 0.81989 -0.26280
|
|
129 8D 0 0.00000 0.01277 0.00638 -0.00638 0.00000
|
|
130 8D+1 0.38091 -0.32033 0.32033 -0.30718 0.09324
|
|
131 8D-1 -0.38091 0.32033 -0.30718 0.32033 -0.09324
|
|
132 8D+2 0.00000 0.00000 -0.01106 -0.01106 0.00000
|
|
133 8D-2 0.38091 -0.30718 0.32033 -0.32033 0.09324
|
|
134 9D 0 0.00000 0.14029 0.07014 -0.07014 0.00000
|
|
135 9D+1 -0.19543 -0.58426 0.58426 -0.34863 0.40300
|
|
136 9D-1 0.19543 0.58426 -0.34863 0.58426 -0.40300
|
|
137 9D+2 0.00000 0.00000 -0.12149 -0.12149 0.00000
|
|
138 9D-2 -0.19543 -0.34863 0.58426 -0.58426 0.40300
|
|
139 10F 0 -0.00005 -0.14855 0.13726 -0.13726 0.12250
|
|
140 10F+1 -0.00003 -0.12948 0.09097 -0.03863 0.07501
|
|
141 10F-1 0.00003 0.12948 -0.03863 0.09097 -0.07501
|
|
142 10F+2 0.00000 0.00000 -0.05746 -0.05746 0.00000
|
|
143 10F-2 -0.09257 -0.30350 0.30350 -0.30350 0.29649
|
|
144 10F+3 0.00004 0.07333 -0.11744 0.14370 -0.09684
|
|
145 10F-3 0.00004 0.07333 -0.14370 0.11744 -0.09684
|
|
146 5 H 1S 0.51200 -0.85741 -0.85741 0.85741 0.22881
|
|
147 2S -3.37704 2.96990 2.96990 -2.96990 -0.12891
|
|
148 3S -2.60351 4.01168 4.01168 -4.01168 -0.81734
|
|
149 4S -0.12648 0.07033 0.07033 -0.07033 -0.09069
|
|
150 5PX -0.23011 -0.13608 -0.27074 0.13608 0.12829
|
|
151 5PY 0.23011 0.13608 0.13608 -0.27074 -0.12829
|
|
152 5PZ -0.23011 -0.27074 -0.13608 0.13608 0.12829
|
|
153 6PX -0.71620 1.37079 1.77052 -1.37079 -0.51245
|
|
154 6PY 0.71620 -1.37079 -1.37079 1.77052 0.51245
|
|
155 6PZ -0.71620 1.77052 1.37079 -1.37079 -0.51245
|
|
156 7PX -0.46046 0.81989 0.94742 -0.81989 -0.26280
|
|
157 7PY 0.46046 -0.81989 -0.81989 0.94742 0.26280
|
|
158 7PZ -0.46046 0.94742 0.81989 -0.81989 -0.26280
|
|
159 8D 0 0.00000 0.01277 -0.00638 0.00638 0.00000
|
|
160 8D+1 -0.38091 0.32033 0.32033 -0.30718 -0.09324
|
|
161 8D-1 0.38091 -0.32033 -0.30718 0.32033 0.09324
|
|
162 8D+2 0.00000 0.00000 0.01106 0.01106 0.00000
|
|
163 8D-2 0.38091 -0.30718 -0.32033 0.32033 0.09324
|
|
164 9D 0 0.00000 0.14029 -0.07014 0.07014 0.00000
|
|
165 9D+1 0.19543 0.58426 0.58426 -0.34863 -0.40300
|
|
166 9D-1 -0.19543 -0.58426 -0.34863 0.58426 0.40300
|
|
167 9D+2 0.00000 0.00000 0.12149 0.12149 0.00000
|
|
168 9D-2 -0.19543 -0.34863 -0.58426 0.58426 0.40300
|
|
169 10F 0 -0.00005 -0.14855 -0.13726 0.13726 0.12250
|
|
170 10F+1 0.00003 0.12948 0.09097 -0.03863 -0.07501
|
|
171 10F-1 -0.00003 -0.12948 -0.03863 0.09097 0.07501
|
|
172 10F+2 0.00000 0.00000 0.05746 0.05746 0.00000
|
|
173 10F-2 -0.09257 -0.30350 -0.30350 0.30350 0.29649
|
|
174 10F+3 -0.00004 -0.07333 -0.11744 0.14370 0.09684
|
|
175 10F-3 -0.00004 -0.07333 -0.14370 0.11744 0.09684
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40505
|
|
2 2S -0.27528 0.19831
|
|
3 3S -0.00895 0.02675 0.03823
|
|
4 4S -0.05303 0.07934 0.08088 0.17399
|
|
5 5S -0.01340 0.02087 0.02195 0.04713 0.01277
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 147 148 149 150
|
|
146 5 H 1S 0.00531
|
|
147 2S 0.01394 0.03664
|
|
148 3S 0.01948 0.05145 0.07304
|
|
149 4S 0.00622 0.01657 0.02405 0.00825
|
|
150 5PX 0.00020 0.00053 0.00072 0.00021 0.00001
|
|
151 5PY -0.00020 -0.00053 -0.00072 -0.00021 -0.00001
|
|
152 5PZ 0.00020 0.00053 0.00072 0.00021 0.00001
|
|
153 6PX 0.00083 0.00219 0.00307 0.00099 0.00004
|
|
154 6PY -0.00083 -0.00219 -0.00307 -0.00099 -0.00003
|
|
155 6PZ 0.00083 0.00219 0.00307 0.00099 0.00003
|
|
156 7PX 0.00072 0.00190 0.00270 0.00089 0.00004
|
|
157 7PY -0.00072 -0.00190 -0.00270 -0.00089 -0.00002
|
|
158 7PZ 0.00072 0.00190 0.00270 0.00089 0.00002
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00008 0.00020 0.00028 0.00009 0.00000
|
|
161 8D-1 -0.00008 -0.00020 -0.00028 -0.00009 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 -0.00008 -0.00020 -0.00028 -0.00009 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00020 0.00053 0.00075 0.00024 0.00001
|
|
166 9D-1 -0.00020 -0.00053 -0.00075 -0.00024 -0.00001
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 -0.00020 -0.00053 -0.00075 -0.00024 -0.00001
|
|
169 10F 0 -0.00002 -0.00006 -0.00008 -0.00003 0.00000
|
|
170 10F+1 0.00001 0.00004 0.00005 0.00002 0.00000
|
|
171 10F-1 -0.00001 -0.00004 -0.00005 -0.00002 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 -0.00005 -0.00014 -0.00019 -0.00006 0.00000
|
|
174 10F+3 -0.00002 -0.00005 -0.00006 -0.00002 0.00000
|
|
175 10F-3 -0.00002 -0.00005 -0.00006 -0.00002 0.00000
|
|
151 152 153 154 155
|
|
151 5PY 0.00001
|
|
152 5PZ -0.00001 0.00001
|
|
153 6PX -0.00003 0.00003 0.00015
|
|
154 6PY 0.00004 -0.00003 -0.00012 0.00015
|
|
155 6PZ -0.00003 0.00004 0.00012 -0.00012 0.00015
|
|
156 7PX -0.00002 0.00002 0.00015 -0.00010 0.00010
|
|
157 7PY 0.00004 -0.00002 -0.00010 0.00015 -0.00010
|
|
158 7PZ -0.00002 0.00004 0.00010 -0.00010 0.00015
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
161 8D-1 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
165 9D+1 -0.00001 0.00001 0.00003 -0.00003 0.00003
|
|
166 9D-1 0.00001 -0.00001 -0.00003 0.00003 -0.00003
|
|
167 9D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
168 9D-2 0.00001 -0.00001 -0.00003 0.00003 -0.00003
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 7PX 0.00016
|
|
157 7PY -0.00007 0.00016
|
|
158 7PZ 0.00007 -0.00007 0.00016
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
161 8D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
164 9D 0 -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
165 9D+1 0.00003 -0.00002 0.00003 0.00000 0.00000
|
|
166 9D-1 -0.00002 0.00003 -0.00003 0.00000 0.00000
|
|
167 9D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
168 9D-2 -0.00003 0.00003 -0.00002 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 162 163 164 165
|
|
161 8D-1 0.00000
|
|
162 8D+2 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 9D-1 0.00001
|
|
167 9D+2 0.00000 0.00000
|
|
168 9D-2 0.00001 0.00000 0.00001
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 172 173 174 175
|
|
171 10F-1 0.00000
|
|
172 10F+2 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40505
|
|
2 2S -0.27528 0.19831
|
|
3 3S -0.00895 0.02675 0.03823
|
|
4 4S -0.05303 0.07934 0.08088 0.17399
|
|
5 5S -0.01340 0.02087 0.02195 0.04713 0.01277
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 -0.00015 0.00044 0.00063 0.00134 0.00036
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.00138 0.00203 0.00204 0.00440 0.00119
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00009 -0.00017 -0.00020 -0.00043 -0.00012
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00008 -0.00014 -0.00017 -0.00036 -0.00010
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00349 0.00567 0.00615 0.01317 0.00357
|
|
57 2S -0.00825 0.01349 0.01469 0.03149 0.00853
|
|
58 3S -0.00769 0.01359 0.01556 0.03327 0.00902
|
|
59 4S -0.00096 0.00158 0.00174 0.00372 0.00101
|
|
60 5PX 0.00020 -0.00034 -0.00038 -0.00082 -0.00022
|
|
61 5PY 0.00020 -0.00034 -0.00038 -0.00082 -0.00022
|
|
62 5PZ 0.00020 -0.00034 -0.00038 -0.00082 -0.00022
|
|
63 6PX 0.00050 -0.00082 -0.00089 -0.00192 -0.00052
|
|
64 6PY 0.00050 -0.00082 -0.00089 -0.00192 -0.00052
|
|
65 6PZ 0.00050 -0.00082 -0.00089 -0.00192 -0.00052
|
|
66 7PX 0.00001 -0.00030 -0.00054 -0.00113 -0.00031
|
|
67 7PY 0.00001 -0.00030 -0.00054 -0.00113 -0.00031
|
|
68 7PZ 0.00001 -0.00030 -0.00054 -0.00113 -0.00031
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 -0.00004 0.00007 0.00009 0.00019 0.00005
|
|
71 8D-1 -0.00004 0.00007 0.00009 0.00019 0.00005
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 -0.00004 0.00007 0.00009 0.00019 0.00005
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 -0.00013 0.00019 0.00019 0.00041 0.00011
|
|
76 9D-1 -0.00013 0.00019 0.00019 0.00041 0.00011
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 -0.00013 0.00019 0.00019 0.00041 0.00011
|
|
79 10F 0 0.00000 0.00001 0.00001 0.00003 0.00001
|
|
80 10F+1 0.00000 0.00000 -0.00001 -0.00002 -0.00001
|
|
81 10F-1 0.00000 0.00000 -0.00001 -0.00002 -0.00001
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00001 -0.00003 -0.00003 -0.00007 -0.00002
|
|
84 10F+3 0.00000 0.00001 0.00001 0.00002 0.00001
|
|
85 10F-3 0.00000 -0.00001 -0.00001 -0.00002 -0.00001
|
|
86 3 H 1S -0.00349 0.00567 0.00615 0.01317 0.00357
|
|
87 2S -0.00825 0.01349 0.01469 0.03149 0.00853
|
|
88 3S -0.00769 0.01359 0.01556 0.03327 0.00902
|
|
89 4S -0.00096 0.00158 0.00174 0.00372 0.00101
|
|
90 5PX -0.00020 0.00034 0.00038 0.00082 0.00022
|
|
91 5PY -0.00020 0.00034 0.00038 0.00082 0.00022
|
|
92 5PZ 0.00020 -0.00034 -0.00038 -0.00082 -0.00022
|
|
93 6PX -0.00050 0.00082 0.00089 0.00192 0.00052
|
|
94 6PY -0.00050 0.00082 0.00089 0.00192 0.00052
|
|
95 6PZ 0.00050 -0.00082 -0.00089 -0.00192 -0.00052
|
|
96 7PX -0.00001 0.00030 0.00054 0.00113 0.00031
|
|
97 7PY -0.00001 0.00030 0.00054 0.00113 0.00031
|
|
98 7PZ 0.00001 -0.00030 -0.00054 -0.00113 -0.00031
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00004 -0.00007 -0.00009 -0.00019 -0.00005
|
|
101 8D-1 0.00004 -0.00007 -0.00009 -0.00019 -0.00005
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 -0.00004 0.00007 0.00009 0.00019 0.00005
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00013 -0.00019 -0.00019 -0.00041 -0.00011
|
|
106 9D-1 0.00013 -0.00019 -0.00019 -0.00041 -0.00011
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 -0.00013 0.00019 0.00019 0.00041 0.00011
|
|
109 10F 0 0.00000 0.00001 0.00001 0.00003 0.00001
|
|
110 10F+1 0.00000 0.00000 0.00001 0.00002 0.00001
|
|
111 10F-1 0.00000 0.00000 0.00001 0.00002 0.00001
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00001 -0.00003 -0.00003 -0.00007 -0.00002
|
|
114 10F+3 0.00000 -0.00001 -0.00001 -0.00002 -0.00001
|
|
115 10F-3 0.00000 0.00001 0.00001 0.00002 0.00001
|
|
116 4 H 1S -0.00349 0.00567 0.00615 0.01317 0.00357
|
|
117 2S -0.00825 0.01349 0.01469 0.03149 0.00853
|
|
118 3S -0.00769 0.01359 0.01556 0.03327 0.00902
|
|
119 4S -0.00096 0.00158 0.00174 0.00372 0.00101
|
|
120 5PX 0.00020 -0.00034 -0.00038 -0.00082 -0.00022
|
|
121 5PY -0.00020 0.00034 0.00038 0.00082 0.00022
|
|
122 5PZ -0.00020 0.00034 0.00038 0.00082 0.00022
|
|
123 6PX 0.00050 -0.00082 -0.00089 -0.00192 -0.00052
|
|
124 6PY -0.00050 0.00082 0.00089 0.00192 0.00052
|
|
125 6PZ -0.00050 0.00082 0.00089 0.00192 0.00052
|
|
126 7PX 0.00001 -0.00030 -0.00054 -0.00113 -0.00031
|
|
127 7PY -0.00001 0.00030 0.00054 0.00113 0.00031
|
|
128 7PZ -0.00001 0.00030 0.00054 0.00113 0.00031
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00004 -0.00007 -0.00009 -0.00019 -0.00005
|
|
131 8D-1 -0.00004 0.00007 0.00009 0.00019 0.00005
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00004 -0.00007 -0.00009 -0.00019 -0.00005
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00013 -0.00019 -0.00019 -0.00041 -0.00011
|
|
136 9D-1 -0.00013 0.00019 0.00019 0.00041 0.00011
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00013 -0.00019 -0.00019 -0.00041 -0.00011
|
|
139 10F 0 0.00000 -0.00001 -0.00001 -0.00003 -0.00001
|
|
140 10F+1 0.00000 0.00000 -0.00001 -0.00002 -0.00001
|
|
141 10F-1 0.00000 0.00000 0.00001 0.00002 0.00001
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00001 -0.00003 -0.00003 -0.00007 -0.00002
|
|
144 10F+3 0.00000 0.00001 0.00001 0.00002 0.00001
|
|
145 10F-3 0.00000 0.00001 0.00001 0.00002 0.00001
|
|
146 5 H 1S -0.00349 0.00567 0.00615 0.01317 0.00357
|
|
147 2S -0.00825 0.01349 0.01469 0.03149 0.00853
|
|
148 3S -0.00769 0.01359 0.01556 0.03327 0.00902
|
|
149 4S -0.00096 0.00158 0.00174 0.00372 0.00101
|
|
150 5PX -0.00020 0.00034 0.00038 0.00082 0.00022
|
|
151 5PY 0.00020 -0.00034 -0.00038 -0.00082 -0.00022
|
|
152 5PZ -0.00020 0.00034 0.00038 0.00082 0.00022
|
|
153 6PX -0.00050 0.00082 0.00089 0.00192 0.00052
|
|
154 6PY 0.00050 -0.00082 -0.00089 -0.00192 -0.00052
|
|
155 6PZ -0.00050 0.00082 0.00089 0.00192 0.00052
|
|
156 7PX -0.00001 0.00030 0.00054 0.00113 0.00031
|
|
157 7PY 0.00001 -0.00030 -0.00054 -0.00113 -0.00031
|
|
158 7PZ -0.00001 0.00030 0.00054 0.00113 0.00031
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 -0.00004 0.00007 0.00009 0.00019 0.00005
|
|
161 8D-1 0.00004 -0.00007 -0.00009 -0.00019 -0.00005
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00000
|
|
132 8D+2 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5 H 1S -0.00002 0.00000 -0.00002 -0.00009 0.00005
|
|
147 2S -0.00005 0.00000 -0.00005 -0.00025 0.00015
|
|
148 3S -0.00009 0.00000 -0.00005 -0.00037 0.00025
|
|
149 4S -0.00004 0.00000 -0.00001 -0.00013 0.00011
|
|
150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 6PX 0.00000 0.00000 -0.00001 -0.00002 0.00001
|
|
154 6PY 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
155 6PZ -0.00001 0.00000 0.00000 -0.00001 0.00002
|
|
156 7PX 0.00000 0.00000 -0.00001 -0.00002 0.00001
|
|
157 7PY 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
158 7PZ -0.00001 0.00000 0.00001 -0.00001 0.00003
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 9D-1 0.00001
|
|
137 9D+2 0.00000 0.00000
|
|
138 9D-2 -0.00001 0.00000 0.00001
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5 H 1S -0.00005 0.00000 -0.00003 0.00000 0.00002
|
|
147 2S -0.00015 0.00000 -0.00007 0.00000 0.00004
|
|
148 3S -0.00025 0.00000 -0.00007 0.00000 0.00007
|
|
149 4S -0.00011 0.00000 -0.00001 0.00000 0.00002
|
|
150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 6PX 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
154 6PY 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
155 6PZ -0.00002 0.00000 0.00001 0.00000 0.00000
|
|
156 7PX 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
157 7PY 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
158 7PZ -0.00003 0.00000 0.00002 0.00000 0.00000
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 10F-1 0.00000
|
|
142 10F+2 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5 H 1S -0.00002 0.00000 0.00001 0.00000 0.00000
|
|
147 2S -0.00004 0.00000 0.00003 0.00001 0.00001
|
|
148 3S -0.00007 0.00000 0.00005 0.00002 0.00002
|
|
149 4S -0.00002 0.00000 0.00002 0.00000 0.00000
|
|
150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 147 148 149 150
|
|
146 5 H 1S 0.00531
|
|
147 2S 0.01394 0.03664
|
|
148 3S 0.01948 0.05145 0.07304
|
|
149 4S 0.00622 0.01657 0.02405 0.00825
|
|
150 5PX 0.00020 0.00053 0.00072 0.00021 0.00001
|
|
151 5PY -0.00020 -0.00053 -0.00072 -0.00021 -0.00001
|
|
152 5PZ 0.00020 0.00053 0.00072 0.00021 0.00001
|
|
153 6PX 0.00083 0.00219 0.00307 0.00099 0.00004
|
|
154 6PY -0.00083 -0.00219 -0.00307 -0.00099 -0.00003
|
|
155 6PZ 0.00083 0.00219 0.00307 0.00099 0.00003
|
|
156 7PX 0.00072 0.00190 0.00270 0.00089 0.00004
|
|
157 7PY -0.00072 -0.00190 -0.00270 -0.00089 -0.00002
|
|
158 7PZ 0.00072 0.00190 0.00270 0.00089 0.00002
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00008 0.00020 0.00028 0.00009 0.00000
|
|
161 8D-1 -0.00008 -0.00020 -0.00028 -0.00009 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 -0.00008 -0.00020 -0.00028 -0.00009 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00020 0.00053 0.00075 0.00024 0.00001
|
|
166 9D-1 -0.00020 -0.00053 -0.00075 -0.00024 -0.00001
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 -0.00020 -0.00053 -0.00075 -0.00024 -0.00001
|
|
169 10F 0 -0.00002 -0.00006 -0.00008 -0.00003 0.00000
|
|
170 10F+1 0.00001 0.00004 0.00005 0.00002 0.00000
|
|
171 10F-1 -0.00001 -0.00004 -0.00005 -0.00002 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 -0.00005 -0.00014 -0.00019 -0.00006 0.00000
|
|
174 10F+3 -0.00002 -0.00005 -0.00006 -0.00002 0.00000
|
|
175 10F-3 -0.00002 -0.00005 -0.00006 -0.00002 0.00000
|
|
151 152 153 154 155
|
|
151 5PY 0.00001
|
|
152 5PZ -0.00001 0.00001
|
|
153 6PX -0.00003 0.00003 0.00015
|
|
154 6PY 0.00004 -0.00003 -0.00012 0.00015
|
|
155 6PZ -0.00003 0.00004 0.00012 -0.00012 0.00015
|
|
156 7PX -0.00002 0.00002 0.00015 -0.00010 0.00010
|
|
157 7PY 0.00004 -0.00002 -0.00010 0.00015 -0.00010
|
|
158 7PZ -0.00002 0.00004 0.00010 -0.00010 0.00015
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
161 8D-1 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
165 9D+1 -0.00001 0.00001 0.00003 -0.00003 0.00003
|
|
166 9D-1 0.00001 -0.00001 -0.00003 0.00003 -0.00003
|
|
167 9D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
168 9D-2 0.00001 -0.00001 -0.00003 0.00003 -0.00003
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 7PX 0.00016
|
|
157 7PY -0.00007 0.00016
|
|
158 7PZ 0.00007 -0.00007 0.00016
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
161 8D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
164 9D 0 -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
165 9D+1 0.00003 -0.00002 0.00003 0.00000 0.00000
|
|
166 9D-1 -0.00002 0.00003 -0.00003 0.00000 0.00000
|
|
167 9D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
168 9D-2 -0.00003 0.00003 -0.00002 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 162 163 164 165
|
|
161 8D-1 0.00000
|
|
162 8D+2 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 9D-1 0.00001
|
|
167 9D+2 0.00000 0.00000
|
|
168 9D-2 0.00001 0.00000 0.00001
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 172 173 174 175
|
|
171 10F-1 0.00000
|
|
172 10F+2 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81011
|
|
2 2S 0.45899 0.39662
|
|
3 3S -0.00601 -0.03423 0.07645
|
|
4 4S -0.01906 -0.06033 0.13835 0.34798
|
|
5 5S -0.00241 -0.00835 0.02436 0.07977 0.02554
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00002 0.00068 0.00353 0.00099
|
|
57 2S -0.00026 -0.00118 0.00576 0.02117 0.00598
|
|
58 3S -0.00088 -0.00347 0.01133 0.03709 0.01138
|
|
59 4S -0.00010 -0.00038 0.00122 0.00436 0.00162
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158 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 10F-1 0.00000
|
|
142 10F+2 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 147 148 149 150
|
|
146 5 H 1S 0.01063
|
|
147 2S 0.01986 0.07329
|
|
148 3S 0.01495 0.08199 0.14608
|
|
149 4S 0.00234 0.01554 0.03940 0.01650
|
|
150 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
151 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 6PX 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
154 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
157 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 152 153 154 155
|
|
151 5PY 0.00002
|
|
152 5PZ 0.00000 0.00002
|
|
153 6PX 0.00000 0.00000 0.00030
|
|
154 6PY 0.00006 0.00000 0.00000 0.00030
|
|
155 6PZ 0.00000 0.00006 0.00000 0.00000 0.00030
|
|
156 7PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
157 7PY 0.00002 0.00000 0.00000 0.00021 0.00000
|
|
158 7PZ 0.00000 0.00002 0.00000 0.00000 0.00021
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 7PX 0.00032
|
|
157 7PY 0.00000 0.00032
|
|
158 7PZ 0.00000 0.00000 0.00032
|
|
159 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
160 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 162 163 164 165
|
|
161 8D-1 0.00000
|
|
162 8D+2 0.00000 0.00000
|
|
163 8D-2 0.00000 0.00000 0.00000
|
|
164 9D 0 0.00000 0.00000 0.00000 0.00000
|
|
165 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
166 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 9D-1 0.00002
|
|
167 9D+2 0.00000 0.00000
|
|
168 9D-2 0.00000 0.00000 0.00002
|
|
169 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
170 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 172 173 174 175
|
|
171 10F-1 0.00000
|
|
172 10F+2 0.00000 0.00000
|
|
173 10F-2 0.00000 0.00000 0.00000
|
|
174 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
175 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23606 0.61803 0.61803 0.00000
|
|
2 2S 0.72933 0.36467 0.36467 0.00000
|
|
3 3S 0.28504 0.14252 0.14252 0.00000
|
|
4 4S 0.77187 0.38593 0.38593 0.00000
|
|
5 5S 0.20167 0.10083 0.10083 0.00000
|
|
6 6PX 0.09029 0.04514 0.04514 0.00000
|
|
7 6PY 0.09029 0.04514 0.04514 0.00000
|
|
8 6PZ 0.09029 0.04514 0.04514 0.00000
|
|
9 7PX 0.32058 0.16029 0.16029 0.00000
|
|
10 7PY 0.32058 0.16029 0.16029 0.00000
|
|
11 7PZ 0.32058 0.16029 0.16029 0.00000
|
|
12 8PX 0.45004 0.22502 0.22502 0.00000
|
|
13 8PY 0.45004 0.22502 0.22502 0.00000
|
|
14 8PZ 0.45004 0.22502 0.22502 0.00000
|
|
15 9PX 0.13227 0.06613 0.06613 0.00000
|
|
16 9PY 0.13227 0.06613 0.06613 0.00000
|
|
17 9PZ 0.13227 0.06613 0.06613 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00122 0.00061 0.00061 0.00000
|
|
20 10D-1 0.00122 0.00061 0.00061 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00122 0.00061 0.00061 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00814 0.00407 0.00407 0.00000
|
|
25 11D-1 0.00814 0.00407 0.00407 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00814 0.00407 0.00407 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00966 0.00483 0.00483 0.00000
|
|
30 12D-1 0.00966 0.00483 0.00483 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00966 0.00483 0.00483 0.00000
|
|
33 13F 0 0.00009 0.00005 0.00005 0.00000
|
|
34 13F+1 0.00003 0.00002 0.00002 0.00000
|
|
35 13F-1 0.00003 0.00002 0.00002 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00044 0.00022 0.00022 0.00000
|
|
38 13F+3 0.00006 0.00003 0.00003 0.00000
|
|
39 13F-3 0.00006 0.00003 0.00003 0.00000
|
|
40 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00335 0.00168 0.00168 0.00000
|
|
45 14F+3 0.00001 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00001 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00008 0.00004 0.00004 0.00000
|
|
48 15G+1 0.00001 0.00001 0.00001 0.00000
|
|
49 15G-1 0.00001 0.00001 0.00001 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00011 0.00006 0.00006 0.00000
|
|
52 15G+3 0.00010 0.00005 0.00005 0.00000
|
|
53 15G-3 0.00010 0.00005 0.00005 0.00000
|
|
54 15G+4 0.00005 0.00003 0.00003 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.06828 0.03414 0.03414 0.00000
|
|
57 2S 0.30788 0.15394 0.15394 0.00000
|
|
58 3S 0.44287 0.22144 0.22144 0.00000
|
|
59 4S 0.07675 0.03838 0.03838 0.00000
|
|
60 5PX 0.00063 0.00031 0.00031 0.00000
|
|
61 5PY 0.00063 0.00031 0.00031 0.00000
|
|
62 5PZ 0.00063 0.00031 0.00031 0.00000
|
|
63 6PX 0.00464 0.00232 0.00232 0.00000
|
|
64 6PY 0.00464 0.00232 0.00232 0.00000
|
|
65 6PZ 0.00464 0.00232 0.00232 0.00000
|
|
66 7PX 0.00624 0.00312 0.00312 0.00000
|
|
67 7PY 0.00624 0.00312 0.00312 0.00000
|
|
68 7PZ 0.00624 0.00312 0.00312 0.00000
|
|
69 8D 0 0.00005 0.00002 0.00002 0.00000
|
|
70 8D+1 0.00011 0.00005 0.00005 0.00000
|
|
71 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
72 8D+2 0.00005 0.00002 0.00002 0.00000
|
|
73 8D-2 0.00011 0.00005 0.00005 0.00000
|
|
74 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
75 9D+1 0.00051 0.00026 0.00026 0.00000
|
|
76 9D-1 0.00051 0.00026 0.00026 0.00000
|
|
77 9D+2 0.00062 0.00031 0.00031 0.00000
|
|
78 9D-2 0.00051 0.00026 0.00026 0.00000
|
|
79 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
80 10F+1 0.00003 0.00002 0.00002 0.00000
|
|
81 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
82 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
83 10F-2 0.00005 0.00003 0.00003 0.00000
|
|
84 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
85 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
86 3 H 1S 0.06828 0.03414 0.03414 0.00000
|
|
87 2S 0.30788 0.15394 0.15394 0.00000
|
|
88 3S 0.44287 0.22144 0.22144 0.00000
|
|
89 4S 0.07675 0.03838 0.03838 0.00000
|
|
90 5PX 0.00063 0.00031 0.00031 0.00000
|
|
91 5PY 0.00063 0.00031 0.00031 0.00000
|
|
92 5PZ 0.00063 0.00031 0.00031 0.00000
|
|
93 6PX 0.00464 0.00232 0.00232 0.00000
|
|
94 6PY 0.00464 0.00232 0.00232 0.00000
|
|
95 6PZ 0.00464 0.00232 0.00232 0.00000
|
|
96 7PX 0.00624 0.00312 0.00312 0.00000
|
|
97 7PY 0.00624 0.00312 0.00312 0.00000
|
|
98 7PZ 0.00624 0.00312 0.00312 0.00000
|
|
99 8D 0 0.00005 0.00002 0.00002 0.00000
|
|
100 8D+1 0.00011 0.00005 0.00005 0.00000
|
|
101 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
102 8D+2 0.00005 0.00002 0.00002 0.00000
|
|
103 8D-2 0.00011 0.00005 0.00005 0.00000
|
|
104 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
105 9D+1 0.00051 0.00026 0.00026 0.00000
|
|
106 9D-1 0.00051 0.00026 0.00026 0.00000
|
|
107 9D+2 0.00062 0.00031 0.00031 0.00000
|
|
108 9D-2 0.00051 0.00026 0.00026 0.00000
|
|
109 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
110 10F+1 0.00003 0.00002 0.00002 0.00000
|
|
111 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
112 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
113 10F-2 0.00005 0.00003 0.00003 0.00000
|
|
114 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
115 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
116 4 H 1S 0.06828 0.03414 0.03414 0.00000
|
|
117 2S 0.30788 0.15394 0.15394 0.00000
|
|
118 3S 0.44287 0.22144 0.22144 0.00000
|
|
119 4S 0.07675 0.03838 0.03838 0.00000
|
|
120 5PX 0.00063 0.00031 0.00031 0.00000
|
|
121 5PY 0.00063 0.00031 0.00031 0.00000
|
|
122 5PZ 0.00063 0.00031 0.00031 0.00000
|
|
123 6PX 0.00464 0.00232 0.00232 0.00000
|
|
124 6PY 0.00464 0.00232 0.00232 0.00000
|
|
125 6PZ 0.00464 0.00232 0.00232 0.00000
|
|
126 7PX 0.00624 0.00312 0.00312 0.00000
|
|
127 7PY 0.00624 0.00312 0.00312 0.00000
|
|
128 7PZ 0.00624 0.00312 0.00312 0.00000
|
|
129 8D 0 0.00005 0.00002 0.00002 0.00000
|
|
130 8D+1 0.00011 0.00005 0.00005 0.00000
|
|
131 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
132 8D+2 0.00005 0.00002 0.00002 0.00000
|
|
133 8D-2 0.00011 0.00005 0.00005 0.00000
|
|
134 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
135 9D+1 0.00051 0.00026 0.00026 0.00000
|
|
136 9D-1 0.00051 0.00026 0.00026 0.00000
|
|
137 9D+2 0.00062 0.00031 0.00031 0.00000
|
|
138 9D-2 0.00051 0.00026 0.00026 0.00000
|
|
139 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
140 10F+1 0.00003 0.00002 0.00002 0.00000
|
|
141 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
142 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
143 10F-2 0.00005 0.00003 0.00003 0.00000
|
|
144 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
145 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
146 5 H 1S 0.06828 0.03414 0.03414 0.00000
|
|
147 2S 0.30788 0.15394 0.15394 0.00000
|
|
148 3S 0.44287 0.22144 0.22144 0.00000
|
|
149 4S 0.07675 0.03838 0.03838 0.00000
|
|
150 5PX 0.00063 0.00031 0.00031 0.00000
|
|
151 5PY 0.00063 0.00031 0.00031 0.00000
|
|
152 5PZ 0.00063 0.00031 0.00031 0.00000
|
|
153 6PX 0.00464 0.00232 0.00232 0.00000
|
|
154 6PY 0.00464 0.00232 0.00232 0.00000
|
|
155 6PZ 0.00464 0.00232 0.00232 0.00000
|
|
156 7PX 0.00624 0.00312 0.00312 0.00000
|
|
157 7PY 0.00624 0.00312 0.00312 0.00000
|
|
158 7PZ 0.00624 0.00312 0.00312 0.00000
|
|
159 8D 0 0.00005 0.00002 0.00002 0.00000
|
|
160 8D+1 0.00011 0.00005 0.00005 0.00000
|
|
161 8D-1 0.00011 0.00005 0.00005 0.00000
|
|
162 8D+2 0.00005 0.00002 0.00002 0.00000
|
|
163 8D-2 0.00011 0.00005 0.00005 0.00000
|
|
164 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
165 9D+1 0.00051 0.00026 0.00026 0.00000
|
|
166 9D-1 0.00051 0.00026 0.00026 0.00000
|
|
167 9D+2 0.00062 0.00031 0.00031 0.00000
|
|
168 9D-2 0.00051 0.00026 0.00026 0.00000
|
|
169 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
170 10F+1 0.00003 0.00002 0.00002 0.00000
|
|
171 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
172 10F+2 0.00004 0.00002 0.00002 0.00000
|
|
173 10F-2 0.00005 0.00003 0.00003 0.00000
|
|
174 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
175 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 C 4.596067 0.417256 0.417256 0.417256 0.417256
|
|
2 H 0.417256 0.598456 -0.027328 -0.027328 -0.027328
|
|
3 H 0.417256 -0.027328 0.598456 -0.027328 -0.027328
|
|
4 H 0.417256 -0.027328 -0.027328 0.598456 -0.027328
|
|
5 H 0.417256 -0.027328 -0.027328 -0.027328 0.598456
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.265092 0.000000
|
|
2 H 0.066273 0.000000
|
|
3 H 0.066273 0.000000
|
|
4 H 0.066273 0.000000
|
|
5 H 0.066273 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 35.8204
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -8.4251 YY= -8.4251 ZZ= -8.4251
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.7074
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -16.7479 YYYY= -16.7479 ZZZZ= -16.7479 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0225 XXZZ= -5.0225 YYZZ= -5.0225
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.341257317792D+01 E-N=-1.198476208768D+02 KE= 4.015348034718D+01
|
|
Symmetry A KE= 3.445863319738D+01
|
|
Symmetry B1 KE= 1.898282383266D+00
|
|
Symmetry B2 KE= 1.898282383266D+00
|
|
Symmetry B3 KE= 1.898282383266D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.207288 16.020768
|
|
2 (A1)--O -0.941536 1.208549
|
|
3 (T2)--O -0.544233 0.949141
|
|
4 (T2)--O -0.544233 0.949141
|
|
5 (T2)--O -0.544233 0.949141
|
|
6 (A1)--V 0.115312 0.295520
|
|
7 (T2)--V 0.199353 0.348262
|
|
8 (T2)--V 0.199353 0.348262
|
|
9 (T2)--V 0.199353 0.348262
|
|
10 (T2)--V 0.277264 0.395729
|
|
11 (T2)--V 0.277264 0.395729
|
|
12 (T2)--V 0.277264 0.395729
|
|
13 (A1)--V 0.484910 1.020556
|
|
14 (T2)--V 0.531997 1.099243
|
|
15 (T2)--V 0.531997 1.099243
|
|
16 (T2)--V 0.531997 1.099243
|
|
17 (E)--V 0.539619 0.711780
|
|
18 (E)--V 0.539619 0.711780
|
|
19 (A1)--V 0.627400 0.955916
|
|
20 (T1)--V 0.827188 0.908700
|
|
21 (T1)--V 0.827188 0.908700
|
|
22 (T1)--V 0.827188 0.908700
|
|
23 (T2)--V 0.832625 1.054211
|
|
24 (T2)--V 0.832625 1.054211
|
|
25 (T2)--V 0.832625 1.054211
|
|
26 (T2)--V 0.952571 1.204343
|
|
27 (T2)--V 0.952571 1.204343
|
|
28 (T2)--V 0.952571 1.204343
|
|
29 (T2)--V 1.147925 1.499501
|
|
30 (T2)--V 1.147925 1.499501
|
|
31 (T2)--V 1.147925 1.499501
|
|
32 (A1)--V 1.181831 1.939855
|
|
33 (E)--V 1.207501 1.280746
|
|
34 (E)--V 1.207501 1.280746
|
|
35 (T2)--V 1.491907 2.028024
|
|
36 (T2)--V 1.491907 2.028024
|
|
37 (T2)--V 1.491907 2.028024
|
|
38 (A1)--V 1.529078 2.137678
|
|
39 (E)--V 1.923080 2.391705
|
|
40 (E)--V 1.923080 2.391705
|
|
41 (T2)--V 1.952863 2.787599
|
|
42 (T2)--V 1.952863 2.787599
|
|
43 (T2)--V 1.952863 2.787599
|
|
44 (T1)--V 2.044392 2.280137
|
|
45 (T1)--V 2.044392 2.280137
|
|
46 (T1)--V 2.044392 2.280137
|
|
47 (T2)--V 2.158924 2.556902
|
|
48 (T2)--V 2.158924 2.556902
|
|
49 (T2)--V 2.158924 2.556902
|
|
50 (A1)--V 2.336860 3.351960
|
|
51 (T1)--V 2.354212 2.509554
|
|
52 (T1)--V 2.354212 2.509554
|
|
53 (T1)--V 2.354212 2.509554
|
|
54 (E)--V 2.482072 2.603973
|
|
55 (E)--V 2.482072 2.603973
|
|
56 (T2)--V 2.588129 3.006480
|
|
57 (T2)--V 2.588129 3.006480
|
|
58 (T2)--V 2.588129 3.006480
|
|
59 (T2)--V 2.642958 2.860363
|
|
60 (T2)--V 2.642958 2.860363
|
|
61 (T2)--V 2.642958 2.860363
|
|
62 (E)--V 2.750671 2.981986
|
|
63 (E)--V 2.750671 2.981986
|
|
64 (A1)--V 2.794524 3.418036
|
|
65 (T1)--V 3.105730 3.273778
|
|
66 (T1)--V 3.105730 3.273778
|
|
67 (T1)--V 3.105730 3.273778
|
|
68 (T2)--V 3.183200 3.374391
|
|
69 (T2)--V 3.183200 3.374391
|
|
70 (T2)--V 3.183200 3.374391
|
|
71 (A1)--V 3.376342 3.999546
|
|
72 (T2)--V 3.429934 3.767071
|
|
73 (T2)--V 3.429934 3.767071
|
|
74 (T2)--V 3.429934 3.767071
|
|
75 (T1)--V 3.456176 3.657833
|
|
76 (T1)--V 3.456176 3.657833
|
|
77 (T1)--V 3.456176 3.657833
|
|
78 (T2)--V 3.666782 4.425753
|
|
79 (T2)--V 3.666782 4.425753
|
|
80 (T2)--V 3.666782 4.425753
|
|
81 (A1)--V 3.996393 5.457063
|
|
82 (T2)--V 4.117474 4.961969
|
|
83 (T2)--V 4.117474 4.961969
|
|
84 (T2)--V 4.117474 4.961969
|
|
85 (E)--V 4.124160 4.646171
|
|
86 (E)--V 4.124160 4.646171
|
|
87 (E)--V 5.590125 6.116679
|
|
88 (E)--V 5.590125 6.116679
|
|
89 (T2)--V 5.668012 7.149428
|
|
90 (T2)--V 5.668012 7.149428
|
|
91 (T2)--V 5.668012 7.149428
|
|
92 (T1)--V 5.722413 6.341741
|
|
93 (T1)--V 5.722413 6.341741
|
|
94 (T1)--V 5.722413 6.341741
|
|
95 (A2)--V 6.205744 6.413686
|
|
96 (T2)--V 6.245549 7.195036
|
|
97 (T2)--V 6.245549 7.195036
|
|
98 (T2)--V 6.245549 7.195036
|
|
99 (T1)--V 6.321750 6.595240
|
|
100 (T1)--V 6.321750 6.595240
|
|
101 (T1)--V 6.321750 6.595240
|
|
102 (A1)--V 6.359915 6.918461
|
|
103 (A1)--V 6.378521 7.438995
|
|
104 (T2)--V 6.418979 7.331408
|
|
105 (T2)--V 6.418979 7.331408
|
|
106 (T2)--V 6.418979 7.331408
|
|
107 (T1)--V 6.455214 6.956632
|
|
108 (T1)--V 6.455214 6.956632
|
|
109 (T1)--V 6.455214 6.956632
|
|
110 (T2)--V 6.531259 7.377133
|
|
111 (T2)--V 6.531259 7.377133
|
|
112 (T2)--V 6.531259 7.377133
|
|
113 (E)--V 7.012118 8.271225
|
|
114 (E)--V 7.012118 8.271225
|
|
115 (A1)--V 7.025337 7.587936
|
|
116 (T2)--V 7.099797 8.734052
|
|
117 (T2)--V 7.099797 8.734052
|
|
118 (T2)--V 7.099797 8.734052
|
|
119 (T1)--V 7.553743 7.959436
|
|
120 (T1)--V 7.553743 7.959436
|
|
121 (T1)--V 7.553743 7.959436
|
|
122 (E)--V 7.626005 8.400573
|
|
123 (E)--V 7.626005 8.400573
|
|
124 (T2)--V 7.642629 8.419207
|
|
125 (T2)--V 7.642629 8.419207
|
|
126 (T2)--V 7.642629 8.419207
|
|
127 (T2)--V 7.981796 8.727866
|
|
128 (T2)--V 7.981796 8.727866
|
|
129 (T2)--V 7.981796 8.727866
|
|
130 (E)--V 7.984681 8.576007
|
|
131 (E)--V 7.984681 8.576007
|
|
132 (T1)--V 8.034511 8.590892
|
|
133 (T1)--V 8.034511 8.590892
|
|
134 (T1)--V 8.034511 8.590892
|
|
135 (A1)--V 8.251707 9.519827
|
|
136 (T2)--V 8.282149 8.795714
|
|
137 (T2)--V 8.282149 8.795714
|
|
138 (T2)--V 8.282149 8.795714
|
|
139 (E)--V 8.661127 9.167923
|
|
140 (E)--V 8.661127 9.167923
|
|
141 (A1)--V 8.672723 10.257075
|
|
142 (T1)--V 8.729077 9.263579
|
|
143 (T1)--V 8.729077 9.263579
|
|
144 (T1)--V 8.729077 9.263579
|
|
145 (T2)--V 8.751587 9.324283
|
|
146 (T2)--V 8.751587 9.324283
|
|
147 (T2)--V 8.751587 9.324283
|
|
148 (T2)--V 8.902568 10.379428
|
|
149 (T2)--V 8.902568 10.379428
|
|
150 (T2)--V 8.902568 10.379428
|
|
151 (T1)--V 9.306467 9.880476
|
|
152 (T1)--V 9.306467 9.880476
|
|
153 (T1)--V 9.306467 9.880476
|
|
154 (T2)--V 9.390151 10.346589
|
|
155 (T2)--V 9.390151 10.346589
|
|
156 (T2)--V 9.390151 10.346589
|
|
157 (E)--V 9.763085 10.305239
|
|
158 (E)--V 9.763085 10.305239
|
|
159 (E)--V 10.152001 10.737660
|
|
160 (E)--V 10.152001 10.737660
|
|
161 (T2)--V 10.282043 11.901934
|
|
162 (T2)--V 10.282043 11.901934
|
|
163 (T2)--V 10.282043 11.901934
|
|
164 (T2)--V 10.455664 11.422851
|
|
165 (T2)--V 10.455664 11.422851
|
|
166 (T2)--V 10.455664 11.422851
|
|
167 (A1)--V 10.499622 13.084413
|
|
168 (T1)--V 10.886207 11.756550
|
|
169 (T1)--V 10.886207 11.756550
|
|
170 (T1)--V 10.886207 11.756550
|
|
171 (A1)--V 11.130667 12.728718
|
|
172 (T2)--V 12.802168 15.705586
|
|
173 (T2)--V 12.802168 15.705586
|
|
174 (T2)--V 12.802168 15.705586
|
|
175 (A1)--V 27.455357 58.866845
|
|
Total kinetic energy from orbitals= 4.015348034718D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 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
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 00:02:33 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\C1H4\LOOS\30-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\C\H,1,1.09185419\H,1,1.
|
|
09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47122063,1
|
|
\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64L-G09Rev
|
|
D.01\State=1-A1\HF=-40.216019\MP2=-40.4261546\MP3=-40.4421872\PUHF=-40
|
|
.216019\PMP2-0=-40.4261546\MP4SDQ=-40.4439071\CCSD=-40.4439032\CCSD(T)
|
|
=-40.4508489\RMSD=3.082e-09\PG=TD [O(C1),4C3(H1)]\\@
|
|
|
|
|
|
THOSE WHO ASPIRE NOT TO GUESS AND DIVINE,
|
|
BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE
|
|
MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO
|
|
EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD
|
|
ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING.
|
|
|
|
-- FRANCIS BACON, 1620
|
|
Job cpu time: 0 days 0 hours 14 minutes 34.3 seconds.
|
|
File lengths (MBytes): RWF= 426 Int= 0 D2E= 0 Chk= 4 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 00:02:33 2019.
|