16170 lines
1.1 MiB
16170 lines
1.1 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=H2O2.inp
|
|
Output=H2O2.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-46916.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 46917.
|
|
|
|
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,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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|
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******************************************
|
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
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30-Mar-2019
|
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******************************************
|
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-------------------------------------
|
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
|
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-------------------------------------
|
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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|
9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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|
Leave Link 1 at Sat Mar 30 06:50:02 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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O
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O 1 AA
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H 1 AH4 2 H4AA
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H 2 AH4 1 H4AA 3 H4AAH8 0
|
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Variables:
|
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AA 1.44583
|
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AH4 0.96725
|
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H4AA 100.44937
|
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H4AAH8 112.3368
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|
|
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
|
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4
|
|
IAtWgt= 16 16 1 1
|
|
AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250
|
|
NucSpn= 0 0 1 1
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|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
|
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AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000
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|
Leave Link 101 at Sat Mar 30 06:50:02 2019, MaxMem= 33554432 cpu: 0.1
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
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Input orientation:
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|
---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.445828
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3 1 0 0.951208 0.000000 -0.175427
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4 1 0 -0.361507 0.879834 1.621254
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|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
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1 2 3 4
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|
1 O 0.000000
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|
2 O 1.445828 0.000000
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3 H 0.967249 1.879697 0.000000
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4 H 1.879697 0.967249 2.392779 0.000000
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|
Stoichiometry H2O2
|
|
Framework group C2[X(H2O2)]
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|
Deg. of freedom 4
|
|
Full point group C2 NOp 2
|
|
Largest Abelian subgroup C2 NOp 2
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 8 0 0.000000 0.722914 -0.058843
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|
2 8 0 0.000000 -0.722914 -0.058843
|
|
3 1 0 0.790147 0.898341 0.470745
|
|
4 1 0 -0.790147 -0.898341 0.470745
|
|
---------------------------------------------------------------------
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|
Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
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|
Leave Link 202 at Sat Mar 30 06:50:02 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: 6 primitive shells out of 90 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom O1 Shell 1 S 8 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254
|
|
0.6142000000D+05 0.1555184099D-03
|
|
0.9199000000D+04 0.1184405834D-02
|
|
0.2091000000D+04 0.6248769097D-02
|
|
0.5909000000D+03 0.2559127665D-01
|
|
0.1923000000D+03 0.8775669353D-01
|
|
0.6932000000D+02 0.2307291002D+00
|
|
0.2697000000D+02 0.4428043050D+00
|
|
0.1110000000D+02 0.3336804620D+00
|
|
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.366109326451 -0.111197460254
|
|
0.9199000000D+04 -0.7858278867D-05
|
|
0.5909000000D+03 -0.4745929019D-03
|
|
0.1923000000D+03 -0.2159162994D-02
|
|
0.6932000000D+02 -0.2375420471D-01
|
|
0.2697000000D+02 -0.1019215293D+00
|
|
0.1110000000D+02 -0.4532285868D+00
|
|
0.4682000000D+01 -0.4847930118D+00
|
|
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.366109326451 -0.111197460254
|
|
0.1428000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254
|
|
0.5547000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.366109326451 -0.111197460254
|
|
0.2067000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.366109326451 -0.111197460254
|
|
0.6342000000D+02 0.3132750252D-01
|
|
0.1466000000D+02 0.2166542485D+00
|
|
0.4459000000D+01 0.8352428422D+00
|
|
Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.366109326451 -0.111197460254
|
|
0.1531000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.366109326451 -0.111197460254
|
|
0.5302000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.366109326451 -0.111197460254
|
|
0.1750000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.366109326451 -0.111197460254
|
|
0.3775000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.366109326451 -0.111197460254
|
|
0.1300000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.366109326451 -0.111197460254
|
|
0.4440000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.366109326451 -0.111197460254
|
|
0.2666000000D+01 0.1000000000D+01
|
|
Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.366109326451 -0.111197460254
|
|
0.8590000000D+00 0.1000000000D+01
|
|
Atom O1 Shell 15 G 1 bf 47 - 55 0.000000000000 1.366109326451 -0.111197460254
|
|
0.1846000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 16 S 8 bf 56 - 56 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.6142000000D+05 0.1555184099D-03
|
|
0.9199000000D+04 0.1184405834D-02
|
|
0.2091000000D+04 0.6248769097D-02
|
|
0.5909000000D+03 0.2559127665D-01
|
|
0.1923000000D+03 0.8775669353D-01
|
|
0.6932000000D+02 0.2307291002D+00
|
|
0.2697000000D+02 0.4428043050D+00
|
|
0.1110000000D+02 0.3336804620D+00
|
|
Atom O2 Shell 17 S 7 bf 57 - 57 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.9199000000D+04 -0.7858278867D-05
|
|
0.5909000000D+03 -0.4745929019D-03
|
|
0.1923000000D+03 -0.2159162994D-02
|
|
0.6932000000D+02 -0.2375420471D-01
|
|
0.2697000000D+02 -0.1019215293D+00
|
|
0.1110000000D+02 -0.4532285868D+00
|
|
0.4682000000D+01 -0.4847930118D+00
|
|
Atom O2 Shell 18 S 1 bf 58 - 58 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.1428000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 19 S 1 bf 59 - 59 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.5547000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 20 S 1 bf 60 - 60 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.2067000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 21 P 3 bf 61 - 63 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.6342000000D+02 0.3132750252D-01
|
|
0.1466000000D+02 0.2166542485D+00
|
|
0.4459000000D+01 0.8352428422D+00
|
|
Atom O2 Shell 22 P 1 bf 64 - 66 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.1531000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 23 P 1 bf 67 - 69 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.5302000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 24 P 1 bf 70 - 72 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.1750000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 25 D 1 bf 73 - 77 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.3775000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 26 D 1 bf 78 - 82 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.1300000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 27 D 1 bf 83 - 87 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.4440000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 28 F 1 bf 88 - 94 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.2666000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 29 F 1 bf 95 - 101 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.8590000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 30 G 1 bf 102 - 110 0.000000000000 -1.366109326451 -0.111197460254
|
|
0.1846000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 31 S 3 bf 111 - 111 1.493160871794 1.697617594760 0.889579682035
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 32 S 1 bf 112 - 112 1.493160871794 1.697617594760 0.889579682035
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 S 1 bf 113 - 113 1.493160871794 1.697617594760 0.889579682035
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 34 S 1 bf 114 - 114 1.493160871794 1.697617594760 0.889579682035
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 35 P 1 bf 115 - 117 1.493160871794 1.697617594760 0.889579682035
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 36 P 1 bf 118 - 120 1.493160871794 1.697617594760 0.889579682035
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 37 P 1 bf 121 - 123 1.493160871794 1.697617594760 0.889579682035
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 38 D 1 bf 124 - 128 1.493160871794 1.697617594760 0.889579682035
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 D 1 bf 129 - 133 1.493160871794 1.697617594760 0.889579682035
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 F 1 bf 134 - 140 1.493160871794 1.697617594760 0.889579682035
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 41 S 3 bf 141 - 141 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 42 S 1 bf 142 - 142 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 43 S 1 bf 143 - 143 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 44 S 1 bf 144 - 144 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 45 P 1 bf 145 - 147 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 46 P 1 bf 148 - 150 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 47 P 1 bf 151 - 153 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 48 D 1 bf 154 - 158 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 49 D 1 bf 159 - 163 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 50 F 1 bf 164 - 170 -1.493160871794 -1.697617594760 0.889579682035
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 105 symmetry adapted cartesian basis functions of A symmetry.
|
|
There are 105 symmetry adapted cartesian basis functions of B symmetry.
|
|
There are 85 symmetry adapted basis functions of A symmetry.
|
|
There are 85 symmetry adapted basis functions of B symmetry.
|
|
170 basis functions, 252 primitive gaussians, 210 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 36.9032276141 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Sat Mar 30 06:50:02 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= 170 RedAO= T EigKep= 3.71D-04 NBF= 85 85
|
|
NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 85 85
|
|
Leave Link 302 at Sat Mar 30 06:50:02 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Sat Mar 30 06:50:02 2019, MaxMem= 33554432 cpu: 0.0
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -150.948090851949
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
|
|
Virtual (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
|
|
(B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A)
|
|
(B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B)
|
|
(B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B)
|
|
(A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B)
|
|
(A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A)
|
|
(B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A)
|
|
(B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B)
|
|
(A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (B) (A) (A) (B)
|
|
The electronic state of the initial guess is 1-A.
|
|
Leave Link 401 at Sat Mar 30 06:50:03 2019, MaxMem= 33554432 cpu: 0.3
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(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= 153822 IEndB= 153822 NGot= 33554432 MDV= 33461561
|
|
LenX= 33461561 LenY= 33417020
|
|
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= -150.785161169011
|
|
DIIS: error= 3.45D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -150.785161169011 IErMin= 1 ErrMin= 3.45D-02
|
|
ErrMax= 3.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-01 BMatP= 2.65D-01
|
|
IDIUse=3 WtCom= 6.55D-01 WtEn= 3.45D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.565 Goal= None Shift= 0.000
|
|
GapD= 0.565 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=8.67D-04 MaxDP=2.06D-02 OVMax= 6.26D-02
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 8.67D-04 CP: 1.00D+00
|
|
E= -150.839193718552 Delta-E= -0.054032549541 Rises=F Damp=F
|
|
DIIS: error= 9.33D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -150.839193718552 IErMin= 2 ErrMin= 9.33D-03
|
|
ErrMax= 9.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-02 BMatP= 2.65D-01
|
|
IDIUse=3 WtCom= 9.07D-01 WtEn= 9.33D-02
|
|
Coeff-Com: 0.930D-01 0.907D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.844D-01 0.916D+00
|
|
Gap= 0.633 Goal= None Shift= 0.000
|
|
RMSDP=4.00D-04 MaxDP=1.21D-02 DE=-5.40D-02 OVMax= 2.65D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 2.95D-04 CP: 1.01D+00 6.97D-01
|
|
E= -150.846964987979 Delta-E= -0.007771269427 Rises=F Damp=F
|
|
DIIS: error= 4.09D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -150.846964987979 IErMin= 3 ErrMin= 4.09D-03
|
|
ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 1.61D-02
|
|
IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02
|
|
Coeff-Com: -0.192D-01 0.254D+00 0.765D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.184D-01 0.244D+00 0.775D+00
|
|
Gap= 0.607 Goal= None Shift= 0.000
|
|
RMSDP=1.06D-04 MaxDP=2.53D-03 DE=-7.77D-03 OVMax= 8.86D-03
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 4.07D-05 CP: 1.01D+00 7.99D-01 8.60D-01
|
|
E= -150.848366322248 Delta-E= -0.001401334269 Rises=F Damp=F
|
|
DIIS: error= 3.70D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -150.848366322248 IErMin= 4 ErrMin= 3.70D-04
|
|
ErrMax= 3.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-05 BMatP= 2.31D-03
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.70D-03
|
|
Coeff-Com: -0.158D-02-0.108D-01 0.180D-01 0.994D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.158D-02-0.108D-01 0.179D-01 0.994D+00
|
|
Gap= 0.608 Goal= None Shift= 0.000
|
|
RMSDP=1.95D-05 MaxDP=6.45D-04 DE=-1.40D-03 OVMax= 1.20D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 9.27D-06 CP: 1.01D+00 7.99D-01 9.02D-01 1.26D+00
|
|
E= -150.848386898635 Delta-E= -0.000020576387 Rises=F Damp=F
|
|
DIIS: error= 1.40D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -150.848386898635 IErMin= 5 ErrMin= 1.40D-04
|
|
ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.67D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
|
|
Coeff-Com: 0.152D-02-0.169D-01-0.571D-01-0.152D+00 0.122D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.152D-02-0.169D-01-0.570D-01-0.152D+00 0.122D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=9.24D-06 MaxDP=2.93D-04 DE=-2.06D-05 OVMax= 7.35D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -150.848390168843 Delta-E= -0.000003270208 Rises=F Damp=F
|
|
DIIS: error= 2.38D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -150.848390168843 IErMin= 1 ErrMin= 2.38D-05
|
|
ErrMax= 2.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-08 BMatP= 6.60D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=9.24D-06 MaxDP=2.93D-04 DE=-3.27D-06 OVMax= 1.38D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
RMSU= 1.46D-06 CP: 1.00D+00
|
|
E= -150.848390322705 Delta-E= -0.000000153862 Rises=F Damp=F
|
|
DIIS: error= 1.14D-05 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -150.848390322705 IErMin= 2 ErrMin= 1.14D-05
|
|
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 6.60D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.504D+00 0.150D+01
|
|
Coeff: -0.504D+00 0.150D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=9.91D-07 MaxDP=1.67D-05 DE=-1.54D-07 OVMax= 1.03D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 2.80D-07 CP: 1.00D+00 1.65D+00
|
|
E= -150.848390365761 Delta-E= -0.000000043056 Rises=F Damp=F
|
|
DIIS: error= 4.04D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -150.848390365761 IErMin= 3 ErrMin= 4.04D-06
|
|
ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.40D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.267D+00 0.436D+00 0.831D+00
|
|
Coeff: -0.267D+00 0.436D+00 0.831D+00
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=2.77D-07 MaxDP=5.59D-06 DE=-4.31D-08 OVMax= 3.43D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 1.11D-07 CP: 1.00D+00 1.82D+00 1.03D+00
|
|
E= -150.848390369595 Delta-E= -0.000000003833 Rises=F Damp=F
|
|
DIIS: error= 1.57D-06 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -150.848390369595 IErMin= 4 ErrMin= 1.57D-06
|
|
ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.22D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.164D+00-0.318D+00-0.392D+00 0.155D+01
|
|
Coeff: 0.164D+00-0.318D+00-0.392D+00 0.155D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-07 MaxDP=2.76D-06 DE=-3.83D-09 OVMax= 2.29D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 4.67D-08 CP: 1.00D+00 1.86D+00 1.26D+00 1.79D+00
|
|
E= -150.848390370402 Delta-E= -0.000000000808 Rises=F Damp=F
|
|
DIIS: error= 6.25D-07 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -150.848390370402 IErMin= 5 ErrMin= 6.25D-07
|
|
ErrMax= 6.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-11 BMatP= 1.87D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.842D-01 0.171D+00 0.194D+00-0.115D+01 0.187D+01
|
|
Coeff: -0.842D-01 0.171D+00 0.194D+00-0.115D+01 0.187D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=8.17D-08 MaxDP=1.68D-06 DE=-8.08D-10 OVMax= 1.38D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
RMSU= 1.03D-08 CP: 1.00D+00 1.88D+00 1.37D+00 2.23D+00 2.10D+00
|
|
E= -150.848390370569 Delta-E= -0.000000000167 Rises=F Damp=F
|
|
DIIS: error= 1.11D-07 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -150.848390370569 IErMin= 6 ErrMin= 1.11D-07
|
|
ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 3.14D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.532D-02 0.100D-01 0.155D-01-0.499D-01-0.155D+00 0.118D+01
|
|
Coeff: -0.532D-02 0.100D-01 0.155D-01-0.499D-01-0.155D+00 0.118D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=1.86D-08 MaxDP=4.05D-07 DE=-1.67D-10 OVMax= 2.89D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
RMSU= 2.30D-09 CP: 1.00D+00 1.88D+00 1.39D+00 2.32D+00 2.37D+00
|
|
CP: 1.45D+00
|
|
E= -150.848390370576 Delta-E= -0.000000000007 Rises=F Damp=F
|
|
DIIS: error= 3.24D-08 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -150.848390370576 IErMin= 7 ErrMin= 3.24D-08
|
|
ErrMax= 3.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-14 BMatP= 1.26D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.801D-02-0.165D-01-0.176D-01 0.104D+00-0.116D+00-0.225D+00
|
|
Coeff-Com: 0.126D+01
|
|
Coeff: 0.801D-02-0.165D-01-0.176D-01 0.104D+00-0.116D+00-0.225D+00
|
|
Coeff: 0.126D+01
|
|
Gap= 0.609 Goal= None Shift= 0.000
|
|
RMSDP=2.71D-09 MaxDP=5.92D-08 DE=-6.85D-12 OVMax= 2.59D-07
|
|
|
|
SCF Done: E(ROHF) = -150.848390371 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.27D-08 -V/T= 2.0013
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.506485681641D+02 PE=-4.321933176939D+02 EE= 9.379313154519D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sat Mar 30 06:50:48 2019, MaxMem= 33554432 cpu: 44.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+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 1.05D-04
|
|
Largest core mixing into a valence orbital is 1.96D-05
|
|
Largest valence mixing into a core orbital is 1.05D-04
|
|
Largest core mixing into a valence orbital is 1.96D-05
|
|
Range of M.O.s used for correlation: 3 170
|
|
NBasis= 170 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 168 NOA= 7 NOB= 7 NVA= 161 NVB= 161
|
|
Singles contribution to E2= -0.3169199604D-14
|
|
Leave Link 801 at Sat Mar 30 06:50:52 2019, MaxMem= 33554432 cpu: 4.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 32544171
|
|
LASXX= 8040303 LTotXX= 8040303 LenRXX= 16238619
|
|
LTotAB= 8198316 MaxLAS= 13877976 LenRXY= 0
|
|
NonZer= 24278922 LenScr= 36765696 LnRSAI= 13877976
|
|
LnScr1= 21233664 LExtra= 0 Total= 88115955
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(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= 7 LenV= 32544171
|
|
LASXX= 8040303 LTotXX= 8040303 LenRXX= 15571602
|
|
LTotAB= 7531299 MaxLAS= 13877976 LenRXY= 0
|
|
NonZer= 23611905 LenScr= 36044800 LnRSAI= 13877976
|
|
LnScr1= 21233664 LExtra= 0 Total= 86728042
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.1592316934D-01 E2= -0.6461288665D-01
|
|
alpha-beta T2 = 0.9383934639D-01 E2= -0.4067827350D+00
|
|
beta-beta T2 = 0.1592316934D-01 E2= -0.6461288665D-01
|
|
ANorm= 0.1060983358D+01
|
|
E2 = -0.5360085083D+00 EUMP2 = -0.15138439887884D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.15084839037D+03 E(PMP2)= -0.15138439888D+03
|
|
Leave Link 804 at Sat Mar 30 06:51:21 2019, MaxMem= 33554432 cpu: 28.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Would need an additional 124954953 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= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 140 IRICut= 227 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= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
MP4(R+Q)= 0.11230549D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1173167D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5244675940
|
|
E3= 0.56432299D-03 EROMP3= -0.15138383456D+03
|
|
E4(SDQ)= -0.44550822D-02 ROMP4(SDQ)= -0.15138828964D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.52421364 E(Corr)= -151.37260401
|
|
NORM(A)= 0.10575019D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.8215584D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5242917793
|
|
DE(Corr)= -0.52376457 E(CORR)= -151.37215494 Delta= 4.49D-04
|
|
NORM(A)= 0.10573728D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.6431984D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5314133417
|
|
DE(Corr)= -0.52740445 E(CORR)= -151.37579482 Delta=-3.64D-03
|
|
NORM(A)= 0.10600957D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 2.3898147D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5395398196
|
|
DE(Corr)= -0.53119819 E(CORR)= -151.37958857 Delta=-3.79D-03
|
|
NORM(A)= 0.10659317D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.9642314D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5386002199
|
|
DE(Corr)= -0.53982942 E(CORR)= -151.38821979 Delta=-8.63D-03
|
|
NORM(A)= 0.10652282D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 7.4174047D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5387399922
|
|
DE(Corr)= -0.53852534 E(CORR)= -151.38691572 Delta= 1.30D-03
|
|
NORM(A)= 0.10654032D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.5755744D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5387310000
|
|
DE(Corr)= -0.53873557 E(CORR)= -151.38712594 Delta=-2.10D-04
|
|
NORM(A)= 0.10654115D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 6.7713712D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5387375079
|
|
DE(Corr)= -0.53873880 E(CORR)= -151.38712917 Delta=-3.23D-06
|
|
NORM(A)= 0.10654129D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 3.2030413D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5387351146
|
|
DE(Corr)= -0.53873389 E(CORR)= -151.38712426 Delta= 4.91D-06
|
|
NORM(A)= 0.10654133D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.3788459D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5387355386
|
|
DE(Corr)= -0.53873505 E(CORR)= -151.38712542 Delta=-1.16D-06
|
|
NORM(A)= 0.10654140D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 8.2214984D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5387354320
|
|
DE(Corr)= -0.53873506 E(CORR)= -151.38712543 Delta=-4.68D-09
|
|
NORM(A)= 0.10654144D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 4.0640244D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5387356225
|
|
DE(Corr)= -0.53873553 E(CORR)= -151.38712590 Delta=-4.76D-07
|
|
NORM(A)= 0.10654146D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 1.6908460D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5387355461
|
|
DE(Corr)= -0.53873551 E(CORR)= -151.38712588 Delta= 2.22D-08
|
|
NORM(A)= 0.10654146D+01
|
|
Iteration Nr. 14
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
|
Norm of the A-vectors is 7.8170744D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5387355692
|
|
DE(Corr)= -0.53873556 E(CORR)= -151.38712593 Delta=-5.49D-08
|
|
NORM(A)= 0.10654146D+01
|
|
CI/CC converged in 14 iterations to DelEn=-5.49D-08 Conv= 1.00D-07 ErrA1= 7.82D-06 Conv= 1.00D-05
|
|
Largest amplitude= 5.27D-02
|
|
Time for triples= 655.92 seconds.
|
|
T4(CCSD)= -0.21682439D-01
|
|
T5(CCSD)= 0.65639359D-03
|
|
CCSD(T)= -0.15140815198D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 07:24:25 2019, MaxMem= 33554432 cpu: 1002.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
|
Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
|
|
(B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A)
|
|
(B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
|
|
(B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B)
|
|
(A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
|
|
(B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B)
|
|
(A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A)
|
|
(B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B)
|
|
(A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
(B) (B) (A) (A) (B)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -20.62795 -20.62765 -1.47562 -1.21168 -0.71417
|
|
Alpha occ. eigenvalues -- -0.70967 -0.60972 -0.51684 -0.48595
|
|
Alpha virt. eigenvalues -- 0.12275 0.13421 0.25862 0.44894 0.46598
|
|
Alpha virt. eigenvalues -- 0.47446 0.49743 0.57201 0.60616 0.62271
|
|
Alpha virt. eigenvalues -- 0.62894 0.65120 0.69623 0.76535 0.77391
|
|
Alpha virt. eigenvalues -- 0.93563 0.97194 1.15221 1.16565 1.29134
|
|
Alpha virt. eigenvalues -- 1.32649 1.44717 1.46397 1.46576 1.51055
|
|
Alpha virt. eigenvalues -- 1.66159 1.66334 1.73022 1.76325 1.88507
|
|
Alpha virt. eigenvalues -- 1.95740 2.13772 2.19949 2.31979 2.32314
|
|
Alpha virt. eigenvalues -- 2.36635 2.46474 2.54277 2.55413 2.59289
|
|
Alpha virt. eigenvalues -- 2.60930 2.66602 2.74930 2.77831 2.83975
|
|
Alpha virt. eigenvalues -- 2.92345 3.01213 3.08602 3.13029 3.23163
|
|
Alpha virt. eigenvalues -- 3.32929 3.39401 3.45973 3.47603 3.54721
|
|
Alpha virt. eigenvalues -- 3.60467 3.75541 3.76065 3.90903 4.02553
|
|
Alpha virt. eigenvalues -- 4.16451 4.20426 4.23995 4.28342 4.33470
|
|
Alpha virt. eigenvalues -- 4.39601 4.48080 4.57606 4.63930 4.74224
|
|
Alpha virt. eigenvalues -- 4.78379 4.82878 4.84865 4.87072 4.97142
|
|
Alpha virt. eigenvalues -- 5.20537 5.36023 5.41475 6.10872 6.11516
|
|
Alpha virt. eigenvalues -- 6.15140 6.17455 6.39456 6.79966 6.82560
|
|
Alpha virt. eigenvalues -- 6.97811 7.02566 7.33266 7.39921 7.40109
|
|
Alpha virt. eigenvalues -- 7.42772 7.43131 7.58822 7.95654 8.05392
|
|
Alpha virt. eigenvalues -- 8.07251 8.11014 8.17158 8.17926 8.24414
|
|
Alpha virt. eigenvalues -- 8.25374 8.33143 8.46689 8.78447 8.80789
|
|
Alpha virt. eigenvalues -- 8.80878 8.87219 8.87435 8.94921 9.05660
|
|
Alpha virt. eigenvalues -- 9.10337 9.30054 9.47080 9.56797 9.88371
|
|
Alpha virt. eigenvalues -- 9.90167 10.01656 10.08072 10.20425 10.52321
|
|
Alpha virt. eigenvalues -- 10.54527 10.61431 10.67378 10.70838 10.94509
|
|
Alpha virt. eigenvalues -- 11.00658 11.24471 11.25962 11.33994 11.38619
|
|
Alpha virt. eigenvalues -- 11.41342 11.59702 11.66848 11.67949 11.73468
|
|
Alpha virt. eigenvalues -- 11.74839 11.81350 11.89544 11.93476 11.97743
|
|
Alpha virt. eigenvalues -- 12.24222 12.31024 12.32464 12.39088 12.54001
|
|
Alpha virt. eigenvalues -- 12.54934 12.65025 13.12779 13.14085 13.45966
|
|
Alpha virt. eigenvalues -- 13.75709 14.05768 14.34194 14.35761 14.39001
|
|
Alpha virt. eigenvalues -- 14.42890 15.18368 16.50919 16.58058 42.53129
|
|
Alpha virt. eigenvalues -- 44.46288
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.62795 -20.62765 -1.47562 -1.21168 -0.71417
|
|
1 1 O 1S 0.41462 0.41464 -0.08503 -0.08638 0.00858
|
|
2 2S -0.31630 -0.31631 0.15024 0.15449 -0.01519
|
|
3 3S 0.01293 0.01308 0.17308 0.18547 -0.01593
|
|
4 4S -0.00253 -0.00304 0.36169 0.37094 -0.05385
|
|
5 5S 0.00121 0.00157 0.13478 0.18831 -0.05860
|
|
6 6PX 0.00077 0.00077 0.00744 0.01787 0.04322
|
|
7 6PY -0.00095 -0.00089 -0.01833 0.02292 0.05420
|
|
8 6PZ 0.00058 0.00059 0.00655 0.01011 0.08547
|
|
9 7PX -0.00019 -0.00018 0.01574 0.03483 0.07985
|
|
10 7PY 0.00028 0.00030 -0.03589 0.04072 0.09974
|
|
11 7PZ -0.00012 -0.00016 0.01333 0.01976 0.15649
|
|
12 8PX -0.00008 -0.00033 0.02046 0.04095 0.09267
|
|
13 8PY -0.00032 0.00001 -0.04824 0.04693 0.13073
|
|
14 8PZ -0.00013 -0.00017 0.01807 0.02440 0.19180
|
|
15 9PX 0.00011 -0.00001 0.00211 0.00665 0.03473
|
|
16 9PY -0.00016 -0.00048 -0.00628 0.00949 0.04495
|
|
17 9PZ 0.00014 0.00000 0.00364 0.00553 0.08343
|
|
18 10D 0 -0.00003 -0.00003 -0.00020 0.00062 0.00089
|
|
19 10D+1 0.00005 0.00005 0.00034 0.00083 0.00204
|
|
20 10D-1 0.00000 0.00001 -0.00012 0.00024 -0.00025
|
|
21 10D+2 -0.00001 -0.00002 -0.00007 0.00177 0.00217
|
|
22 10D-2 0.00002 0.00002 -0.00003 0.00020 0.00072
|
|
23 11D 0 0.00015 0.00020 -0.00436 0.00131 0.00526
|
|
24 11D+1 -0.00015 -0.00019 0.00344 0.00455 0.00745
|
|
25 11D-1 -0.00001 -0.00003 0.00008 0.00140 -0.00293
|
|
26 11D+2 0.00012 0.00018 -0.00467 0.00600 0.01162
|
|
27 11D-2 -0.00005 -0.00006 0.00083 0.00104 0.00357
|
|
28 12D 0 -0.00008 0.00000 -0.00444 0.00277 0.00916
|
|
29 12D+1 -0.00010 -0.00010 0.00197 0.00361 0.00913
|
|
30 12D-1 -0.00014 -0.00009 -0.00151 0.00069 -0.00449
|
|
31 12D+2 -0.00019 -0.00007 -0.00507 0.00863 0.01383
|
|
32 12D-2 -0.00024 -0.00005 0.00012 0.00122 0.00147
|
|
33 13F 0 -0.00001 -0.00001 -0.00025 -0.00034 -0.00093
|
|
34 13F+1 0.00001 0.00001 0.00017 0.00015 0.00049
|
|
35 13F-1 0.00001 0.00001 0.00043 -0.00019 -0.00044
|
|
36 13F+2 0.00002 0.00002 0.00037 0.00051 0.00016
|
|
37 13F-2 0.00002 0.00001 0.00010 0.00028 0.00063
|
|
38 13F+3 0.00002 0.00001 0.00024 0.00012 0.00020
|
|
39 13F-3 0.00003 0.00002 0.00065 -0.00003 -0.00034
|
|
40 14F 0 0.00003 0.00002 -0.00093 -0.00073 -0.00295
|
|
41 14F+1 -0.00003 -0.00002 0.00022 0.00019 0.00100
|
|
42 14F-1 0.00004 -0.00005 0.00301 -0.00041 -0.00268
|
|
43 14F+2 -0.00004 -0.00007 0.00051 0.00093 -0.00124
|
|
44 14F-2 -0.00007 -0.00003 0.00038 0.00071 0.00079
|
|
45 14F+3 -0.00006 -0.00002 0.00034 0.00004 -0.00008
|
|
46 14F-3 -0.00001 -0.00008 0.00373 -0.00015 -0.00258
|
|
47 15G 0 0.00000 0.00000 0.00033 -0.00010 -0.00053
|
|
48 15G+1 0.00000 0.00000 -0.00008 -0.00009 -0.00005
|
|
49 15G-1 0.00000 0.00000 0.00006 -0.00004 0.00042
|
|
50 15G+2 0.00001 -0.00001 0.00065 0.00006 -0.00039
|
|
51 15G-2 0.00000 0.00000 0.00005 0.00007 0.00005
|
|
52 15G+3 0.00000 0.00000 0.00008 0.00010 0.00011
|
|
53 15G-3 -0.00001 0.00000 0.00013 0.00008 0.00047
|
|
54 15G+4 0.00001 0.00000 0.00074 -0.00001 -0.00063
|
|
55 15G-4 0.00001 0.00000 0.00007 0.00015 -0.00004
|
|
56 2 O 1S 0.41462 -0.41464 -0.08503 0.08638 0.00858
|
|
57 2S -0.31630 0.31631 0.15024 -0.15449 -0.01519
|
|
58 3S 0.01293 -0.01308 0.17308 -0.18547 -0.01593
|
|
59 4S -0.00253 0.00304 0.36169 -0.37094 -0.05385
|
|
60 5S 0.00121 -0.00157 0.13478 -0.18831 -0.05860
|
|
61 6PX -0.00077 0.00077 -0.00744 0.01787 -0.04322
|
|
62 6PY 0.00095 -0.00089 0.01833 0.02292 -0.05420
|
|
63 6PZ 0.00058 -0.00059 0.00655 -0.01011 0.08547
|
|
64 7PX 0.00019 -0.00018 -0.01574 0.03483 -0.07985
|
|
65 7PY -0.00028 0.00030 0.03589 0.04072 -0.09974
|
|
66 7PZ -0.00012 0.00016 0.01333 -0.01976 0.15649
|
|
67 8PX 0.00008 -0.00033 -0.02046 0.04095 -0.09267
|
|
68 8PY 0.00032 0.00001 0.04824 0.04693 -0.13073
|
|
69 8PZ -0.00013 0.00017 0.01807 -0.02440 0.19180
|
|
70 9PX -0.00011 -0.00001 -0.00211 0.00665 -0.03473
|
|
71 9PY 0.00016 -0.00048 0.00628 0.00949 -0.04495
|
|
72 9PZ 0.00014 0.00000 0.00364 -0.00553 0.08343
|
|
73 10D 0 -0.00003 0.00003 -0.00020 -0.00062 0.00089
|
|
74 10D+1 -0.00005 0.00005 -0.00034 0.00083 -0.00204
|
|
75 10D-1 0.00000 0.00001 0.00012 0.00024 0.00025
|
|
76 10D+2 -0.00001 0.00002 -0.00007 -0.00177 0.00217
|
|
77 10D-2 0.00002 -0.00002 -0.00003 -0.00020 0.00072
|
|
78 11D 0 0.00015 -0.00020 -0.00436 -0.00131 0.00526
|
|
79 11D+1 0.00015 -0.00019 -0.00344 0.00455 -0.00745
|
|
80 11D-1 0.00001 -0.00003 -0.00008 0.00140 0.00293
|
|
81 11D+2 0.00012 -0.00018 -0.00467 -0.00600 0.01162
|
|
82 11D-2 -0.00005 0.00006 0.00083 -0.00104 0.00357
|
|
83 12D 0 -0.00008 0.00000 -0.00444 -0.00277 0.00916
|
|
84 12D+1 0.00010 -0.00010 -0.00197 0.00361 -0.00913
|
|
85 12D-1 0.00014 -0.00009 0.00151 0.00069 0.00449
|
|
86 12D+2 -0.00019 0.00007 -0.00507 -0.00863 0.01383
|
|
87 12D-2 -0.00024 0.00005 0.00012 -0.00122 0.00147
|
|
88 13F 0 -0.00001 0.00001 -0.00025 0.00034 -0.00093
|
|
89 13F+1 -0.00001 0.00001 -0.00017 0.00015 -0.00049
|
|
90 13F-1 -0.00001 0.00001 -0.00043 -0.00019 0.00044
|
|
91 13F+2 0.00002 -0.00002 0.00037 -0.00051 0.00016
|
|
92 13F-2 0.00002 -0.00001 0.00010 -0.00028 0.00063
|
|
93 13F+3 -0.00002 0.00001 -0.00024 0.00012 -0.00020
|
|
94 13F-3 -0.00003 0.00002 -0.00065 -0.00003 0.00034
|
|
95 14F 0 0.00003 -0.00002 -0.00093 0.00073 -0.00295
|
|
96 14F+1 0.00003 -0.00002 -0.00022 0.00019 -0.00100
|
|
97 14F-1 -0.00004 -0.00005 -0.00301 -0.00041 0.00268
|
|
98 14F+2 -0.00004 0.00007 0.00051 -0.00093 -0.00124
|
|
99 14F-2 -0.00007 0.00003 0.00038 -0.00071 0.00079
|
|
100 14F+3 0.00006 -0.00002 -0.00034 0.00004 0.00008
|
|
101 14F-3 0.00001 -0.00008 -0.00373 -0.00015 0.00258
|
|
102 15G 0 0.00000 0.00000 0.00033 0.00010 -0.00053
|
|
103 15G+1 0.00000 0.00000 0.00008 -0.00009 0.00005
|
|
104 15G-1 0.00000 0.00000 -0.00006 -0.00004 -0.00042
|
|
105 15G+2 0.00001 0.00001 0.00065 -0.00006 -0.00039
|
|
106 15G-2 0.00000 0.00000 0.00005 -0.00007 0.00005
|
|
107 15G+3 0.00000 0.00000 -0.00008 0.00010 -0.00011
|
|
108 15G-3 0.00001 0.00000 -0.00013 0.00008 -0.00047
|
|
109 15G+4 0.00001 0.00000 0.00074 0.00001 -0.00063
|
|
110 15G-4 0.00001 0.00000 0.00007 -0.00015 -0.00004
|
|
111 3 H 1S -0.00001 -0.00001 0.02149 0.03147 0.04021
|
|
112 2S 0.00059 0.00054 0.05157 0.07875 0.10784
|
|
113 3S -0.00025 0.00031 0.02376 0.05135 0.13362
|
|
114 4S -0.00018 -0.00001 -0.00024 0.00312 0.02068
|
|
115 5PX 0.00002 0.00002 -0.00352 -0.00475 -0.00495
|
|
116 5PY -0.00002 0.00000 -0.00124 -0.00080 -0.00029
|
|
117 5PZ 0.00000 0.00001 -0.00236 -0.00322 -0.00193
|
|
118 6PX -0.00030 -0.00035 -0.00546 -0.00948 -0.01137
|
|
119 6PY 0.00002 -0.00007 -0.00277 -0.00084 0.00087
|
|
120 6PZ -0.00017 -0.00023 -0.00334 -0.00635 -0.00445
|
|
121 7PX 0.00010 -0.00015 -0.00153 -0.00513 -0.01511
|
|
122 7PY 0.00024 -0.00002 -0.00021 0.00099 0.00396
|
|
123 7PZ 0.00002 -0.00009 -0.00094 -0.00343 -0.00152
|
|
124 8D 0 -0.00001 0.00000 -0.00024 -0.00009 -0.00043
|
|
125 8D+1 0.00001 0.00002 0.00117 0.00170 0.00134
|
|
126 8D-1 0.00000 0.00001 0.00047 0.00029 0.00006
|
|
127 8D+2 0.00001 0.00002 0.00057 0.00119 0.00148
|
|
128 8D-2 0.00002 0.00001 0.00075 0.00043 0.00027
|
|
129 9D 0 0.00003 -0.00002 0.00006 0.00020 -0.00093
|
|
130 9D+1 0.00004 0.00011 -0.00028 0.00143 0.00217
|
|
131 9D-1 -0.00004 0.00002 0.00015 0.00011 -0.00084
|
|
132 9D+2 0.00008 0.00007 0.00015 0.00160 0.00275
|
|
133 9D-2 -0.00008 0.00003 0.00023 -0.00001 -0.00007
|
|
134 10F 0 0.00000 0.00001 0.00019 0.00022 0.00020
|
|
135 10F+1 0.00000 0.00000 -0.00003 -0.00021 0.00010
|
|
136 10F-1 0.00000 0.00000 -0.00002 -0.00013 0.00014
|
|
137 10F+2 0.00000 -0.00001 -0.00012 -0.00049 -0.00054
|
|
138 10F-2 0.00000 -0.00002 -0.00020 -0.00011 -0.00003
|
|
139 10F+3 -0.00001 0.00000 0.00004 -0.00037 -0.00045
|
|
140 10F-3 0.00000 -0.00001 -0.00022 -0.00019 -0.00016
|
|
141 4 H 1S -0.00001 0.00001 0.02149 -0.03147 0.04021
|
|
142 2S 0.00059 -0.00054 0.05157 -0.07875 0.10784
|
|
143 3S -0.00025 -0.00031 0.02376 -0.05135 0.13362
|
|
144 4S -0.00018 0.00001 -0.00024 -0.00312 0.02068
|
|
145 5PX -0.00002 0.00002 0.00352 -0.00475 0.00495
|
|
146 5PY 0.00002 0.00000 0.00124 -0.00080 0.00029
|
|
147 5PZ 0.00000 -0.00001 -0.00236 0.00322 -0.00193
|
|
148 6PX 0.00030 -0.00035 0.00546 -0.00948 0.01137
|
|
149 6PY -0.00002 -0.00007 0.00277 -0.00084 -0.00087
|
|
150 6PZ -0.00017 0.00023 -0.00334 0.00635 -0.00445
|
|
151 7PX -0.00010 -0.00015 0.00153 -0.00513 0.01511
|
|
152 7PY -0.00024 -0.00002 0.00021 0.00099 -0.00396
|
|
153 7PZ 0.00002 0.00009 -0.00094 0.00343 -0.00152
|
|
154 8D 0 -0.00001 0.00000 -0.00024 0.00009 -0.00043
|
|
155 8D+1 -0.00001 0.00002 -0.00117 0.00170 -0.00134
|
|
156 8D-1 0.00000 0.00001 -0.00047 0.00029 -0.00006
|
|
157 8D+2 0.00001 -0.00002 0.00057 -0.00119 0.00148
|
|
158 8D-2 0.00002 -0.00001 0.00075 -0.00043 0.00027
|
|
159 9D 0 0.00003 0.00002 0.00006 -0.00020 -0.00093
|
|
160 9D+1 -0.00004 0.00011 0.00028 0.00143 -0.00217
|
|
161 9D-1 0.00004 0.00002 -0.00015 0.00011 0.00084
|
|
162 9D+2 0.00008 -0.00007 0.00015 -0.00160 0.00275
|
|
163 9D-2 -0.00008 -0.00003 0.00023 0.00001 -0.00007
|
|
164 10F 0 0.00000 -0.00001 0.00019 -0.00022 0.00020
|
|
165 10F+1 0.00000 0.00000 0.00003 -0.00021 -0.00010
|
|
166 10F-1 0.00000 0.00000 0.00002 -0.00013 -0.00014
|
|
167 10F+2 0.00000 0.00001 -0.00012 0.00049 -0.00054
|
|
168 10F-2 0.00000 0.00002 -0.00020 0.00011 -0.00003
|
|
169 10F+3 0.00001 0.00000 -0.00004 -0.00037 0.00045
|
|
170 10F-3 0.00000 -0.00001 0.00022 -0.00019 0.00016
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.70967 -0.60972 -0.51684 -0.48595 0.12275
|
|
1 1 O 1S 0.02819 -0.01680 0.01780 0.01069 0.02010
|
|
2 2S -0.05143 0.03142 -0.03309 -0.01957 -0.04239
|
|
3 3S -0.06524 0.04616 -0.04582 -0.02468 -0.08690
|
|
4 4S -0.14259 0.06724 -0.07945 -0.06005 0.06805
|
|
5 5S -0.14020 0.05091 -0.10886 -0.05606 -1.05424
|
|
6 6PX 0.10555 0.02332 0.11164 -0.03566 -0.02357
|
|
7 6PY -0.01235 0.09316 -0.05077 -0.00479 -0.01588
|
|
8 6PZ 0.01929 -0.07460 -0.03845 0.12963 -0.01973
|
|
9 7PX 0.19303 0.04278 0.20426 -0.06450 -0.02868
|
|
10 7PY -0.02143 0.16977 -0.09210 -0.00779 -0.02415
|
|
11 7PZ 0.03577 -0.13574 -0.06940 0.23695 -0.02562
|
|
12 8PX 0.23507 0.04479 0.25841 -0.08790 -0.10929
|
|
13 8PY -0.02920 0.22284 -0.12484 -0.01450 -0.05785
|
|
14 8PZ 0.03853 -0.17840 -0.09041 0.29770 -0.08371
|
|
15 9PX 0.10094 0.01691 0.17551 -0.06593 -0.26725
|
|
16 9PY -0.03087 0.11339 -0.07422 -0.01982 -0.09337
|
|
17 9PZ 0.00774 -0.10940 -0.05638 0.20874 -0.20935
|
|
18 10D 0 -0.00059 0.00036 -0.00129 0.00086 -0.00011
|
|
19 10D+1 0.00183 -0.00014 0.00108 0.00132 -0.00001
|
|
20 10D-1 0.00017 0.00135 0.00030 0.00029 0.00004
|
|
21 10D+2 0.00105 0.00200 0.00050 -0.00005 -0.00018
|
|
22 10D-2 -0.00081 0.00067 0.00009 0.00060 -0.00039
|
|
23 11D 0 -0.00192 0.00291 -0.00525 0.00348 0.00127
|
|
24 11D+1 0.00623 -0.00158 0.00378 0.00498 0.00185
|
|
25 11D-1 0.00097 0.00657 0.00202 0.00250 0.00234
|
|
26 11D+2 0.00444 0.00966 0.00138 -0.00008 0.00547
|
|
27 11D-2 -0.00555 0.00269 0.00129 0.00277 0.00267
|
|
28 12D 0 -0.00417 0.00460 -0.00886 0.00668 0.00016
|
|
29 12D+1 0.00857 -0.00455 0.00758 0.00550 -0.03905
|
|
30 12D-1 -0.00008 0.01143 0.00081 0.00068 -0.00759
|
|
31 12D+2 0.00103 0.01505 0.00105 -0.00324 -0.02862
|
|
32 12D-2 -0.01008 0.00324 -0.00329 0.00305 -0.02462
|
|
33 13F 0 -0.00054 0.00030 -0.00029 -0.00029 -0.00063
|
|
34 13F+1 -0.00015 -0.00047 -0.00033 0.00090 0.00061
|
|
35 13F-1 0.00006 -0.00089 0.00035 0.00025 0.00057
|
|
36 13F+2 0.00079 0.00038 0.00094 0.00009 0.00130
|
|
37 13F-2 0.00024 0.00035 0.00004 0.00023 0.00063
|
|
38 13F+3 -0.00038 -0.00014 0.00032 0.00029 0.00114
|
|
39 13F-3 0.00036 -0.00072 0.00075 0.00005 0.00120
|
|
40 14F 0 -0.00116 0.00245 0.00039 -0.00049 0.00554
|
|
41 14F+1 -0.00123 -0.00132 -0.00081 0.00242 -0.00383
|
|
42 14F-1 0.00052 -0.00342 0.00110 0.00057 -0.00297
|
|
43 14F+2 0.00121 0.00237 0.00277 -0.00012 -0.00599
|
|
44 14F-2 -0.00043 0.00033 -0.00119 0.00028 -0.00407
|
|
45 14F+3 -0.00361 -0.00038 0.00061 0.00161 -0.00609
|
|
46 14F-3 0.00138 -0.00351 0.00153 -0.00030 -0.00729
|
|
47 15G 0 -0.00006 -0.00031 0.00016 -0.00013 0.00031
|
|
48 15G+1 -0.00020 -0.00004 -0.00017 0.00010 0.00051
|
|
49 15G-1 -0.00006 -0.00051 -0.00020 -0.00017 0.00001
|
|
50 15G+2 0.00012 -0.00068 0.00035 0.00018 -0.00087
|
|
51 15G-2 0.00032 -0.00004 -0.00014 -0.00003 -0.00007
|
|
52 15G+3 -0.00003 0.00001 0.00021 0.00005 -0.00055
|
|
53 15G-3 0.00007 -0.00035 -0.00021 -0.00021 -0.00087
|
|
54 15G+4 0.00005 -0.00077 0.00044 0.00004 -0.00066
|
|
55 15G-4 0.00077 -0.00004 -0.00022 -0.00031 -0.00005
|
|
56 2 O 1S -0.02819 -0.01680 0.01780 -0.01069 0.02010
|
|
57 2S 0.05143 0.03142 -0.03309 0.01957 -0.04239
|
|
58 3S 0.06524 0.04616 -0.04582 0.02468 -0.08690
|
|
59 4S 0.14259 0.06724 -0.07945 0.06005 0.06805
|
|
60 5S 0.14020 0.05091 -0.10886 0.05606 -1.05424
|
|
61 6PX 0.10555 -0.02332 -0.11164 -0.03566 0.02357
|
|
62 6PY -0.01235 -0.09316 0.05077 -0.00479 0.01588
|
|
63 6PZ -0.01929 -0.07460 -0.03845 -0.12963 -0.01973
|
|
64 7PX 0.19303 -0.04278 -0.20426 -0.06450 0.02868
|
|
65 7PY -0.02143 -0.16977 0.09210 -0.00779 0.02415
|
|
66 7PZ -0.03577 -0.13574 -0.06940 -0.23695 -0.02562
|
|
67 8PX 0.23507 -0.04479 -0.25841 -0.08790 0.10929
|
|
68 8PY -0.02920 -0.22284 0.12484 -0.01450 0.05785
|
|
69 8PZ -0.03853 -0.17840 -0.09041 -0.29770 -0.08371
|
|
70 9PX 0.10094 -0.01691 -0.17551 -0.06593 0.26725
|
|
71 9PY -0.03087 -0.11339 0.07422 -0.01982 0.09337
|
|
72 9PZ -0.00774 -0.10940 -0.05638 -0.20874 -0.20935
|
|
73 10D 0 0.00059 0.00036 -0.00129 -0.00086 -0.00011
|
|
74 10D+1 0.00183 0.00014 -0.00108 0.00132 0.00001
|
|
75 10D-1 0.00017 -0.00135 -0.00030 0.00029 -0.00004
|
|
76 10D+2 -0.00105 0.00200 0.00050 0.00005 -0.00018
|
|
77 10D-2 0.00081 0.00067 0.00009 -0.00060 -0.00039
|
|
78 11D 0 0.00192 0.00291 -0.00525 -0.00348 0.00127
|
|
79 11D+1 0.00623 0.00158 -0.00378 0.00498 -0.00185
|
|
80 11D-1 0.00097 -0.00657 -0.00202 0.00250 -0.00234
|
|
81 11D+2 -0.00444 0.00966 0.00138 0.00008 0.00547
|
|
82 11D-2 0.00555 0.00269 0.00129 -0.00277 0.00267
|
|
83 12D 0 0.00417 0.00460 -0.00886 -0.00668 0.00016
|
|
84 12D+1 0.00857 0.00455 -0.00758 0.00550 0.03905
|
|
85 12D-1 -0.00008 -0.01143 -0.00081 0.00068 0.00759
|
|
86 12D+2 -0.00103 0.01505 0.00105 0.00324 -0.02862
|
|
87 12D-2 0.01008 0.00324 -0.00329 -0.00305 -0.02462
|
|
88 13F 0 0.00054 0.00030 -0.00029 0.00029 -0.00063
|
|
89 13F+1 -0.00015 0.00047 0.00033 0.00090 -0.00061
|
|
90 13F-1 0.00006 0.00089 -0.00035 0.00025 -0.00057
|
|
91 13F+2 -0.00079 0.00038 0.00094 -0.00009 0.00130
|
|
92 13F-2 -0.00024 0.00035 0.00004 -0.00023 0.00063
|
|
93 13F+3 -0.00038 0.00014 -0.00032 0.00029 -0.00114
|
|
94 13F-3 0.00036 0.00072 -0.00075 0.00005 -0.00120
|
|
95 14F 0 0.00116 0.00245 0.00039 0.00049 0.00554
|
|
96 14F+1 -0.00123 0.00132 0.00081 0.00242 0.00383
|
|
97 14F-1 0.00052 0.00342 -0.00110 0.00057 0.00297
|
|
98 14F+2 -0.00121 0.00237 0.00277 0.00012 -0.00599
|
|
99 14F-2 0.00043 0.00033 -0.00119 -0.00028 -0.00407
|
|
100 14F+3 -0.00361 0.00038 -0.00061 0.00161 0.00609
|
|
101 14F-3 0.00138 0.00351 -0.00153 -0.00030 0.00729
|
|
102 15G 0 0.00006 -0.00031 0.00016 0.00013 0.00031
|
|
103 15G+1 -0.00020 0.00004 0.00017 0.00010 -0.00051
|
|
104 15G-1 -0.00006 0.00051 0.00020 -0.00017 -0.00001
|
|
105 15G+2 -0.00012 -0.00068 0.00035 -0.00018 -0.00087
|
|
106 15G-2 -0.00032 -0.00004 -0.00014 0.00003 -0.00007
|
|
107 15G+3 -0.00003 -0.00001 -0.00021 0.00005 0.00055
|
|
108 15G-3 0.00007 0.00035 0.00021 -0.00021 0.00087
|
|
109 15G+4 -0.00005 -0.00077 0.00044 -0.00004 -0.00066
|
|
110 15G-4 -0.00077 -0.00004 -0.00022 0.00031 -0.00005
|
|
111 3 H 1S 0.03363 0.00579 0.02286 0.01710 0.00094
|
|
112 2S 0.08948 0.01665 0.06381 0.04969 0.07612
|
|
113 3S 0.12867 0.05545 0.07258 0.07294 0.22067
|
|
114 4S 0.01902 0.01878 -0.00501 0.01474 1.11276
|
|
115 5PX -0.00276 0.00026 -0.00060 -0.00302 -0.00214
|
|
116 5PY -0.00167 0.00191 -0.00156 -0.00041 -0.00090
|
|
117 5PZ -0.00278 -0.00189 -0.00310 0.00161 -0.00099
|
|
118 6PX -0.00523 -0.00345 -0.00063 -0.00952 0.01420
|
|
119 6PY -0.00459 0.00755 -0.00310 0.00031 0.00414
|
|
120 6PZ -0.00759 -0.00831 -0.00780 0.00377 0.00729
|
|
121 7PX -0.00987 -0.01059 0.01381 -0.01408 -0.15208
|
|
122 7PY -0.00656 0.00415 0.00285 0.00300 -0.03645
|
|
123 7PZ -0.01189 -0.01886 -0.00991 0.01343 -0.08829
|
|
124 8D 0 0.00024 0.00086 0.00061 -0.00117 0.00072
|
|
125 8D+1 0.00120 0.00082 0.00114 0.00009 -0.00179
|
|
126 8D-1 0.00065 -0.00042 0.00068 -0.00013 -0.00053
|
|
127 8D+2 0.00046 0.00035 -0.00011 0.00109 -0.00057
|
|
128 8D-2 0.00074 -0.00107 0.00068 0.00045 -0.00125
|
|
129 9D 0 0.00038 0.00191 0.00325 -0.00251 -0.00252
|
|
130 9D+1 0.00278 0.00465 0.00093 -0.00008 0.00332
|
|
131 9D-1 0.00150 -0.00032 -0.00019 -0.00012 0.00040
|
|
132 9D+2 -0.00005 0.00274 -0.00087 0.00346 0.00054
|
|
133 9D-2 0.00132 -0.00098 -0.00108 -0.00083 0.00372
|
|
134 10F 0 0.00014 0.00014 -0.00016 0.00042 -0.00223
|
|
135 10F+1 -0.00034 -0.00070 -0.00067 0.00070 0.00137
|
|
136 10F-1 -0.00019 -0.00012 -0.00026 0.00005 0.00073
|
|
137 10F+2 -0.00019 -0.00063 -0.00004 -0.00015 0.00330
|
|
138 10F-2 -0.00053 0.00010 -0.00003 0.00011 0.00130
|
|
139 10F+3 -0.00006 -0.00031 0.00026 -0.00052 0.00174
|
|
140 10F-3 -0.00023 0.00027 0.00003 -0.00015 0.00153
|
|
141 4 H 1S -0.03363 0.00579 0.02286 -0.01710 0.00094
|
|
142 2S -0.08948 0.01665 0.06381 -0.04969 0.07612
|
|
143 3S -0.12867 0.05545 0.07258 -0.07294 0.22067
|
|
144 4S -0.01902 0.01878 -0.00501 -0.01474 1.11276
|
|
145 5PX -0.00276 -0.00026 0.00060 -0.00302 0.00214
|
|
146 5PY -0.00167 -0.00191 0.00156 -0.00041 0.00090
|
|
147 5PZ 0.00278 -0.00189 -0.00310 -0.00161 -0.00099
|
|
148 6PX -0.00523 0.00345 0.00063 -0.00952 -0.01420
|
|
149 6PY -0.00459 -0.00755 0.00310 0.00031 -0.00414
|
|
150 6PZ 0.00759 -0.00831 -0.00780 -0.00377 0.00729
|
|
151 7PX -0.00987 0.01059 -0.01381 -0.01408 0.15208
|
|
152 7PY -0.00656 -0.00415 -0.00285 0.00300 0.03645
|
|
153 7PZ 0.01189 -0.01886 -0.00991 -0.01343 -0.08829
|
|
154 8D 0 -0.00024 0.00086 0.00061 0.00117 0.00072
|
|
155 8D+1 0.00120 -0.00082 -0.00114 0.00009 0.00179
|
|
156 8D-1 0.00065 0.00042 -0.00068 -0.00013 0.00053
|
|
157 8D+2 -0.00046 0.00035 -0.00011 -0.00109 -0.00057
|
|
158 8D-2 -0.00074 -0.00107 0.00068 -0.00045 -0.00125
|
|
159 9D 0 -0.00038 0.00191 0.00325 0.00251 -0.00252
|
|
160 9D+1 0.00278 -0.00465 -0.00093 -0.00008 -0.00332
|
|
161 9D-1 0.00150 0.00032 0.00019 -0.00012 -0.00040
|
|
162 9D+2 0.00005 0.00274 -0.00087 -0.00346 0.00054
|
|
163 9D-2 -0.00132 -0.00098 -0.00108 0.00083 0.00372
|
|
164 10F 0 -0.00014 0.00014 -0.00016 -0.00042 -0.00223
|
|
165 10F+1 -0.00034 0.00070 0.00067 0.00070 -0.00137
|
|
166 10F-1 -0.00019 0.00012 0.00026 0.00005 -0.00073
|
|
167 10F+2 0.00019 -0.00063 -0.00004 0.00015 0.00330
|
|
168 10F-2 0.00053 0.00010 -0.00003 -0.00011 0.00130
|
|
169 10F+3 -0.00006 0.00031 -0.00026 -0.00052 -0.00174
|
|
170 10F-3 -0.00023 -0.00027 -0.00003 -0.00015 -0.00153
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.13421 0.25862 0.44894 0.46598 0.47446
|
|
1 1 O 1S 0.02324 0.03260 -0.01629 0.01319 0.01310
|
|
2 2S -0.04462 -0.05908 0.02414 -0.01500 -0.01697
|
|
3 3S -0.06863 -0.06685 -0.05592 0.10899 0.05336
|
|
4 4S -0.05790 -0.09121 0.28737 -0.69299 -0.33954
|
|
5 5S -0.87669 -1.27912 3.59492 -3.66578 0.15238
|
|
6 6PX -0.02783 0.02295 0.00466 0.02339 -0.04911
|
|
7 6PY 0.03032 0.11022 0.02586 0.00311 0.01703
|
|
8 6PZ -0.01692 0.00884 0.02331 0.04927 -0.03038
|
|
9 7PX -0.04417 0.03284 -0.00543 0.07851 -0.09301
|
|
10 7PY 0.05413 0.17946 0.06133 0.01938 0.00265
|
|
11 7PZ -0.02338 0.01448 0.01887 0.07720 -0.05020
|
|
12 8PX -0.09761 0.06454 0.49998 -0.74487 -0.22826
|
|
13 8PY 0.08173 0.36802 0.10740 -0.15264 0.17046
|
|
14 8PZ -0.07258 0.01768 0.43901 -0.28309 -0.16159
|
|
15 9PX -0.40270 0.10736 1.31069 -2.16310 -0.47914
|
|
16 9PY -0.11467 1.39962 -0.73553 -0.05987 -0.49078
|
|
17 9PZ -0.21010 0.07213 1.12910 -1.43334 0.01751
|
|
18 10D 0 -0.00053 -0.00010 -0.00092 0.00108 -0.00202
|
|
19 10D+1 -0.00079 -0.00057 -0.00587 0.00435 0.00341
|
|
20 10D-1 -0.00017 0.00115 -0.00225 0.00038 0.00019
|
|
21 10D+2 -0.00154 -0.00061 -0.00567 0.00588 0.00205
|
|
22 10D-2 0.00025 0.00121 -0.00199 0.00147 0.00194
|
|
23 11D 0 -0.00137 -0.01329 0.00753 -0.00481 0.01046
|
|
24 11D+1 0.00675 -0.00015 0.01325 -0.03407 -0.00925
|
|
25 11D-1 0.00371 -0.00100 0.01556 -0.01397 0.00555
|
|
26 11D+2 0.00189 -0.02183 0.03101 -0.02630 0.01153
|
|
27 11D-2 0.00633 -0.00206 0.01062 -0.01832 -0.00900
|
|
28 12D 0 -0.00467 0.08778 -0.08139 0.05751 -0.00075
|
|
29 12D+1 -0.03933 0.00583 0.31284 -0.40491 -0.06938
|
|
30 12D-1 -0.01672 0.01449 0.02279 -0.02204 -0.03177
|
|
31 12D+2 -0.04004 0.14785 0.08852 -0.26378 -0.07970
|
|
32 12D-2 -0.01072 0.00472 0.07053 -0.00099 -0.02969
|
|
33 13F 0 -0.00029 0.00005 0.00063 -0.00140 -0.00013
|
|
34 13F+1 0.00018 -0.00051 -0.00060 -0.00001 -0.00060
|
|
35 13F-1 0.00023 0.00226 -0.00169 0.00030 -0.00309
|
|
36 13F+2 0.00104 -0.00104 -0.00083 -0.00086 0.00090
|
|
37 13F-2 0.00067 -0.00001 0.00069 -0.00146 0.00039
|
|
38 13F+3 0.00054 -0.00075 0.00006 0.00001 0.00048
|
|
39 13F-3 0.00071 0.00297 -0.00136 -0.00198 -0.00235
|
|
40 14F 0 0.00114 -0.00107 -0.03088 0.03441 0.01598
|
|
41 14F+1 -0.00040 0.00203 0.02257 -0.01847 -0.00161
|
|
42 14F-1 -0.00024 -0.01861 0.01719 -0.00402 0.01114
|
|
43 14F+2 -0.00573 0.00558 0.05053 -0.05731 -0.02166
|
|
44 14F-2 -0.00250 0.00192 0.01993 0.00120 -0.01137
|
|
45 14F+3 -0.00005 0.00017 0.02389 -0.03618 -0.01545
|
|
46 14F-3 -0.00114 -0.02306 0.02760 -0.00401 -0.00477
|
|
47 15G 0 0.00052 -0.00114 -0.00234 0.00319 0.00169
|
|
48 15G+1 0.00022 -0.00006 -0.00206 0.00342 0.00096
|
|
49 15G-1 0.00032 -0.00018 -0.00031 0.00012 -0.00039
|
|
50 15G+2 -0.00026 -0.00083 0.00518 -0.00395 -0.00030
|
|
51 15G-2 -0.00044 0.00014 0.00176 0.00051 -0.00058
|
|
52 15G+3 -0.00062 0.00075 0.00559 -0.00611 -0.00232
|
|
53 15G-3 -0.00009 -0.00026 0.00293 0.00038 -0.00170
|
|
54 15G+4 0.00008 -0.00118 0.00350 -0.00375 -0.00113
|
|
55 15G-4 -0.00050 0.00027 0.00181 -0.00111 -0.00063
|
|
56 2 O 1S -0.02324 -0.03260 0.01629 0.01319 0.01310
|
|
57 2S 0.04462 0.05908 -0.02414 -0.01500 -0.01697
|
|
58 3S 0.06863 0.06685 0.05592 0.10899 0.05336
|
|
59 4S 0.05790 0.09121 -0.28737 -0.69299 -0.33954
|
|
60 5S 0.87669 1.27912 -3.59492 -3.66578 0.15238
|
|
61 6PX -0.02783 0.02295 0.00466 -0.02339 0.04911
|
|
62 6PY 0.03032 0.11022 0.02586 -0.00311 -0.01703
|
|
63 6PZ 0.01692 -0.00884 -0.02331 0.04927 -0.03038
|
|
64 7PX -0.04417 0.03284 -0.00543 -0.07851 0.09301
|
|
65 7PY 0.05413 0.17946 0.06133 -0.01938 -0.00265
|
|
66 7PZ 0.02338 -0.01448 -0.01887 0.07720 -0.05020
|
|
67 8PX -0.09761 0.06454 0.49998 0.74487 0.22826
|
|
68 8PY 0.08173 0.36802 0.10740 0.15264 -0.17046
|
|
69 8PZ 0.07258 -0.01768 -0.43901 -0.28309 -0.16159
|
|
70 9PX -0.40270 0.10736 1.31069 2.16310 0.47914
|
|
71 9PY -0.11467 1.39962 -0.73553 0.05987 0.49078
|
|
72 9PZ 0.21010 -0.07213 -1.12910 -1.43334 0.01751
|
|
73 10D 0 0.00053 0.00010 0.00092 0.00108 -0.00202
|
|
74 10D+1 -0.00079 -0.00057 -0.00587 -0.00435 -0.00341
|
|
75 10D-1 -0.00017 0.00115 -0.00225 -0.00038 -0.00019
|
|
76 10D+2 0.00154 0.00061 0.00567 0.00588 0.00205
|
|
77 10D-2 -0.00025 -0.00121 0.00199 0.00147 0.00194
|
|
78 11D 0 0.00137 0.01329 -0.00753 -0.00481 0.01046
|
|
79 11D+1 0.00675 -0.00015 0.01325 0.03407 0.00925
|
|
80 11D-1 0.00371 -0.00100 0.01556 0.01397 -0.00555
|
|
81 11D+2 -0.00189 0.02183 -0.03101 -0.02630 0.01153
|
|
82 11D-2 -0.00633 0.00206 -0.01062 -0.01832 -0.00900
|
|
83 12D 0 0.00467 -0.08778 0.08139 0.05751 -0.00075
|
|
84 12D+1 -0.03933 0.00583 0.31284 0.40491 0.06938
|
|
85 12D-1 -0.01672 0.01449 0.02279 0.02204 0.03177
|
|
86 12D+2 0.04004 -0.14785 -0.08852 -0.26378 -0.07970
|
|
87 12D-2 0.01072 -0.00472 -0.07053 -0.00099 -0.02969
|
|
88 13F 0 0.00029 -0.00005 -0.00063 -0.00140 -0.00013
|
|
89 13F+1 0.00018 -0.00051 -0.00060 0.00001 0.00060
|
|
90 13F-1 0.00023 0.00226 -0.00169 -0.00030 0.00309
|
|
91 13F+2 -0.00104 0.00104 0.00083 -0.00086 0.00090
|
|
92 13F-2 -0.00067 0.00001 -0.00069 -0.00146 0.00039
|
|
93 13F+3 0.00054 -0.00075 0.00006 -0.00001 -0.00048
|
|
94 13F-3 0.00071 0.00297 -0.00136 0.00198 0.00235
|
|
95 14F 0 -0.00114 0.00107 0.03088 0.03441 0.01598
|
|
96 14F+1 -0.00040 0.00203 0.02257 0.01847 0.00161
|
|
97 14F-1 -0.00024 -0.01861 0.01719 0.00402 -0.01114
|
|
98 14F+2 0.00573 -0.00558 -0.05053 -0.05731 -0.02166
|
|
99 14F-2 0.00250 -0.00192 -0.01993 0.00120 -0.01137
|
|
100 14F+3 -0.00005 0.00017 0.02389 0.03618 0.01545
|
|
101 14F-3 -0.00114 -0.02306 0.02760 0.00401 0.00477
|
|
102 15G 0 -0.00052 0.00114 0.00234 0.00319 0.00169
|
|
103 15G+1 0.00022 -0.00006 -0.00206 -0.00342 -0.00096
|
|
104 15G-1 0.00032 -0.00018 -0.00031 -0.00012 0.00039
|
|
105 15G+2 0.00026 0.00083 -0.00518 -0.00395 -0.00030
|
|
106 15G-2 0.00044 -0.00014 -0.00176 0.00051 -0.00058
|
|
107 15G+3 -0.00062 0.00075 0.00559 0.00611 0.00232
|
|
108 15G-3 -0.00009 -0.00026 0.00293 -0.00038 0.00170
|
|
109 15G+4 -0.00008 0.00118 -0.00350 -0.00375 -0.00113
|
|
110 15G-4 0.00050 -0.00027 -0.00181 -0.00111 -0.00063
|
|
111 3 H 1S 0.00158 -0.00054 -0.02256 -0.01231 0.03477
|
|
112 2S 0.06643 -0.04999 -0.22527 0.14121 0.15244
|
|
113 3S 0.24517 0.11127 -3.53489 4.38034 1.10847
|
|
114 4S 1.45366 -0.79798 0.53652 0.28263 -0.80794
|
|
115 5PX -0.00311 0.00054 -0.02457 0.01853 0.02722
|
|
116 5PY 0.00106 0.00499 -0.00520 -0.00153 0.00247
|
|
117 5PZ -0.00252 0.00026 -0.02183 0.00615 0.00947
|
|
118 6PX 0.02513 -0.00505 0.27541 -0.27539 -0.16605
|
|
119 6PY 0.00916 0.00791 0.06556 -0.06035 -0.04159
|
|
120 6PZ 0.01933 -0.00391 0.19808 -0.17361 -0.07874
|
|
121 7PX -0.18857 0.00502 0.58330 -1.38453 0.45832
|
|
122 7PY -0.01384 0.02449 0.27886 -0.73851 0.15704
|
|
123 7PZ -0.14050 -0.00621 0.26282 -1.02712 0.08590
|
|
124 8D 0 0.00050 -0.00057 0.00162 0.00221 -0.00458
|
|
125 8D+1 -0.00317 0.00084 -0.01201 0.00555 0.00975
|
|
126 8D-1 -0.00093 -0.00122 -0.00090 0.00180 0.00333
|
|
127 8D+2 -0.00113 0.00006 -0.00810 0.00423 0.00321
|
|
128 8D-2 -0.00092 -0.00160 -0.00399 -0.00466 0.00857
|
|
129 9D 0 -0.00252 0.00191 0.01796 -0.02794 0.02960
|
|
130 9D+1 0.01022 0.00758 -0.10838 0.20494 0.00970
|
|
131 9D-1 0.00132 -0.00490 -0.03855 0.08224 0.00129
|
|
132 9D+2 0.00318 0.00339 -0.07618 0.11443 0.01634
|
|
133 9D-2 -0.00106 -0.00876 -0.05051 0.15290 -0.02199
|
|
134 10F 0 -0.00116 0.00204 -0.00891 0.01163 0.00044
|
|
135 10F+1 0.00097 -0.00120 0.00042 -0.00793 -0.00423
|
|
136 10F-1 0.00014 0.00017 0.00015 -0.00302 -0.00292
|
|
137 10F+2 0.00217 -0.00280 0.00844 -0.01512 -0.00260
|
|
138 10F-2 0.00118 0.00153 0.00612 -0.01694 -0.00257
|
|
139 10F+3 0.00082 -0.00106 0.00409 -0.00075 -0.00165
|
|
140 10F-3 0.00111 0.00135 0.00567 -0.01394 -0.00303
|
|
141 4 H 1S -0.00158 0.00054 0.02256 -0.01231 0.03477
|
|
142 2S -0.06643 0.04999 0.22527 0.14121 0.15244
|
|
143 3S -0.24517 -0.11127 3.53489 4.38034 1.10847
|
|
144 4S -1.45366 0.79798 -0.53652 0.28263 -0.80794
|
|
145 5PX -0.00311 0.00054 -0.02457 -0.01853 -0.02722
|
|
146 5PY 0.00106 0.00499 -0.00520 0.00153 -0.00247
|
|
147 5PZ 0.00252 -0.00026 0.02183 0.00615 0.00947
|
|
148 6PX 0.02513 -0.00505 0.27541 0.27539 0.16605
|
|
149 6PY 0.00916 0.00791 0.06556 0.06035 0.04159
|
|
150 6PZ -0.01933 0.00391 -0.19808 -0.17361 -0.07874
|
|
151 7PX -0.18857 0.00502 0.58330 1.38453 -0.45832
|
|
152 7PY -0.01384 0.02449 0.27886 0.73851 -0.15704
|
|
153 7PZ 0.14050 0.00621 -0.26282 -1.02712 0.08590
|
|
154 8D 0 -0.00050 0.00057 -0.00162 0.00221 -0.00458
|
|
155 8D+1 -0.00317 0.00084 -0.01201 -0.00555 -0.00975
|
|
156 8D-1 -0.00093 -0.00122 -0.00090 -0.00180 -0.00333
|
|
157 8D+2 0.00113 -0.00006 0.00810 0.00423 0.00321
|
|
158 8D-2 0.00092 0.00160 0.00399 -0.00466 0.00857
|
|
159 9D 0 0.00252 -0.00191 -0.01796 -0.02794 0.02960
|
|
160 9D+1 0.01022 0.00758 -0.10838 -0.20494 -0.00970
|
|
161 9D-1 0.00132 -0.00490 -0.03855 -0.08224 -0.00129
|
|
162 9D+2 -0.00318 -0.00339 0.07618 0.11443 0.01634
|
|
163 9D-2 0.00106 0.00876 0.05051 0.15290 -0.02199
|
|
164 10F 0 0.00116 -0.00204 0.00891 0.01163 0.00044
|
|
165 10F+1 0.00097 -0.00120 0.00042 0.00793 0.00423
|
|
166 10F-1 0.00014 0.00017 0.00015 0.00302 0.00292
|
|
167 10F+2 -0.00217 0.00280 -0.00844 -0.01512 -0.00260
|
|
168 10F-2 -0.00118 -0.00153 -0.00612 -0.01694 -0.00257
|
|
169 10F+3 0.00082 -0.00106 0.00409 0.00075 0.00165
|
|
170 10F-3 0.00111 0.00135 0.00567 0.01394 0.00303
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.49743 0.57201 0.60616 0.62271 0.62894
|
|
1 1 O 1S 0.01117 0.00440 0.00382 -0.00718 0.00742
|
|
2 2S -0.02542 -0.01013 -0.00445 0.01561 -0.01966
|
|
3 3S -0.05322 -0.02368 0.00743 0.08364 -0.07374
|
|
4 4S -0.19631 -0.01817 -0.08533 -0.51005 0.13600
|
|
5 5S 3.56000 0.49065 1.11530 -0.77892 0.75095
|
|
6 6PX -0.05624 -0.05926 0.02989 0.05005 0.01667
|
|
7 6PY 0.06930 -0.03076 -0.02876 0.06796 -0.04537
|
|
8 6PZ -0.02452 0.05937 -0.07514 -0.00806 -0.02704
|
|
9 7PX -0.09852 -0.07699 -0.01147 0.11652 0.00159
|
|
10 7PY 0.16368 -0.02390 -0.05787 0.18764 -0.03022
|
|
11 7PZ -0.06036 0.03034 -0.09299 0.03849 -0.04288
|
|
12 8PX -0.03129 -0.26942 0.33998 -0.34320 0.17745
|
|
13 8PY 0.06561 -0.25356 -0.06892 -0.14390 -0.32552
|
|
14 8PZ 0.06722 0.39203 -0.28621 -0.48070 0.00301
|
|
15 9PX 0.94175 0.78899 0.27162 -1.50999 -0.58598
|
|
16 9PY -1.27886 0.28774 0.10479 -2.32196 0.97778
|
|
17 9PZ 0.45745 -0.29302 1.45380 -0.80567 0.55044
|
|
18 10D 0 -0.00326 -0.00186 0.00129 -0.00165 -0.00232
|
|
19 10D+1 0.00487 0.00117 0.00053 0.00470 -0.00097
|
|
20 10D-1 0.00027 -0.00029 -0.00172 -0.00048 0.00237
|
|
21 10D+2 -0.00233 0.00200 0.00013 -0.00089 0.00149
|
|
22 10D-2 0.00150 -0.00042 0.00035 -0.00072 0.00201
|
|
23 11D 0 0.01645 -0.00049 -0.01051 0.01407 -0.02297
|
|
24 11D+1 -0.01838 -0.00721 -0.01477 -0.01990 0.00262
|
|
25 11D-1 0.00384 -0.00103 0.02090 0.00795 -0.01308
|
|
26 11D+2 0.01499 -0.02534 -0.00059 0.00639 -0.01622
|
|
27 11D-2 0.00835 0.00976 0.00342 0.00383 -0.01941
|
|
28 12D 0 -0.21446 -0.00324 0.10173 -0.22203 0.08125
|
|
29 12D+1 0.16783 0.07269 0.16680 -0.32527 0.11586
|
|
30 12D-1 0.03186 -0.03405 -0.11158 -0.13351 0.12761
|
|
31 12D+2 -0.21897 0.07707 0.18994 -0.60894 0.00850
|
|
32 12D-2 0.05663 -0.07780 -0.04270 -0.13112 0.20923
|
|
33 13F 0 0.00022 0.00029 0.00273 0.00034 -0.00075
|
|
34 13F+1 0.00065 0.00108 -0.00401 0.00026 -0.00519
|
|
35 13F-1 -0.00431 0.00266 0.00123 -0.00498 0.00323
|
|
36 13F+2 -0.00097 -0.00302 0.00037 0.00365 0.00076
|
|
37 13F-2 0.00089 -0.00021 0.00055 0.00213 -0.00366
|
|
38 13F+3 0.00046 -0.00019 -0.00142 -0.00057 -0.00276
|
|
39 13F-3 -0.00537 0.00236 0.00214 -0.00567 0.00286
|
|
40 14F 0 -0.00313 -0.00132 -0.01795 0.01838 0.00125
|
|
41 14F+1 -0.00247 0.00456 0.02424 -0.02281 0.04538
|
|
42 14F-1 0.03641 -0.00729 -0.01310 0.03890 -0.00267
|
|
43 14F+2 0.00548 0.01577 0.01255 -0.06211 0.00416
|
|
44 14F-2 0.00189 -0.00675 -0.01029 -0.02726 0.03391
|
|
45 14F+3 0.00044 0.00496 0.01906 -0.02224 0.01496
|
|
46 14F-3 0.05016 -0.01498 -0.02476 0.04105 -0.00011
|
|
47 15G 0 0.00152 -0.00122 -0.00209 0.00654 -0.00225
|
|
48 15G+1 -0.00107 0.00121 -0.00025 0.00203 0.00153
|
|
49 15G-1 -0.00063 0.00066 0.00127 0.00153 0.00037
|
|
50 15G+2 0.00374 0.00178 0.00099 -0.00057 0.00202
|
|
51 15G-2 0.00084 0.00011 -0.00095 -0.00258 0.00113
|
|
52 15G+3 -0.00021 0.00278 0.00483 -0.00620 0.00106
|
|
53 15G-3 0.00171 -0.00167 -0.00034 -0.00242 0.00442
|
|
54 15G+4 0.00378 0.00183 0.00118 0.00280 -0.00220
|
|
55 15G-4 0.00038 -0.00051 -0.00067 -0.00225 -0.00059
|
|
56 2 O 1S -0.01117 0.00440 -0.00382 0.00718 0.00742
|
|
57 2S 0.02542 -0.01013 0.00445 -0.01561 -0.01966
|
|
58 3S 0.05322 -0.02368 -0.00743 -0.08364 -0.07374
|
|
59 4S 0.19631 -0.01817 0.08533 0.51005 0.13600
|
|
60 5S -3.56000 0.49065 -1.11530 0.77892 0.75095
|
|
61 6PX -0.05624 0.05926 0.02989 0.05005 -0.01667
|
|
62 6PY 0.06930 0.03076 -0.02876 0.06796 0.04537
|
|
63 6PZ 0.02452 0.05937 0.07514 0.00806 -0.02704
|
|
64 7PX -0.09852 0.07699 -0.01147 0.11652 -0.00159
|
|
65 7PY 0.16368 0.02390 -0.05787 0.18764 0.03022
|
|
66 7PZ 0.06036 0.03034 0.09299 -0.03849 -0.04288
|
|
67 8PX -0.03129 0.26942 0.33998 -0.34320 -0.17745
|
|
68 8PY 0.06561 0.25356 -0.06892 -0.14390 0.32552
|
|
69 8PZ -0.06722 0.39203 0.28621 0.48070 0.00301
|
|
70 9PX 0.94175 -0.78899 0.27162 -1.50999 0.58598
|
|
71 9PY -1.27886 -0.28774 0.10479 -2.32196 -0.97778
|
|
72 9PZ -0.45745 -0.29302 -1.45380 0.80567 0.55044
|
|
73 10D 0 0.00326 -0.00186 -0.00129 0.00165 -0.00232
|
|
74 10D+1 0.00487 -0.00117 0.00053 0.00470 0.00097
|
|
75 10D-1 0.00027 0.00029 -0.00172 -0.00048 -0.00237
|
|
76 10D+2 0.00233 0.00200 -0.00013 0.00089 0.00149
|
|
77 10D-2 -0.00150 -0.00042 -0.00035 0.00072 0.00201
|
|
78 11D 0 -0.01645 -0.00049 0.01051 -0.01407 -0.02297
|
|
79 11D+1 -0.01838 0.00721 -0.01477 -0.01990 -0.00262
|
|
80 11D-1 0.00384 0.00103 0.02090 0.00795 0.01308
|
|
81 11D+2 -0.01499 -0.02534 0.00059 -0.00639 -0.01622
|
|
82 11D-2 -0.00835 0.00976 -0.00342 -0.00383 -0.01941
|
|
83 12D 0 0.21446 -0.00324 -0.10173 0.22203 0.08125
|
|
84 12D+1 0.16783 -0.07269 0.16680 -0.32527 -0.11586
|
|
85 12D-1 0.03186 0.03405 -0.11158 -0.13351 -0.12761
|
|
86 12D+2 0.21897 0.07707 -0.18994 0.60894 0.00850
|
|
87 12D-2 -0.05663 -0.07780 0.04270 0.13112 0.20923
|
|
88 13F 0 -0.00022 0.00029 -0.00273 -0.00034 -0.00075
|
|
89 13F+1 0.00065 -0.00108 -0.00401 0.00026 0.00519
|
|
90 13F-1 -0.00431 -0.00266 0.00123 -0.00498 -0.00323
|
|
91 13F+2 0.00097 -0.00302 -0.00037 -0.00365 0.00076
|
|
92 13F-2 -0.00089 -0.00021 -0.00055 -0.00213 -0.00366
|
|
93 13F+3 0.00046 0.00019 -0.00142 -0.00057 0.00276
|
|
94 13F-3 -0.00537 -0.00236 0.00214 -0.00567 -0.00286
|
|
95 14F 0 0.00313 -0.00132 0.01795 -0.01838 0.00125
|
|
96 14F+1 -0.00247 -0.00456 0.02424 -0.02281 -0.04538
|
|
97 14F-1 0.03641 0.00729 -0.01310 0.03890 0.00267
|
|
98 14F+2 -0.00548 0.01577 -0.01255 0.06211 0.00416
|
|
99 14F-2 -0.00189 -0.00675 0.01029 0.02726 0.03391
|
|
100 14F+3 0.00044 -0.00496 0.01906 -0.02224 -0.01496
|
|
101 14F-3 0.05016 0.01498 -0.02476 0.04105 0.00011
|
|
102 15G 0 -0.00152 -0.00122 0.00209 -0.00654 -0.00225
|
|
103 15G+1 -0.00107 -0.00121 -0.00025 0.00203 -0.00153
|
|
104 15G-1 -0.00063 -0.00066 0.00127 0.00153 -0.00037
|
|
105 15G+2 -0.00374 0.00178 -0.00099 0.00057 0.00202
|
|
106 15G-2 -0.00084 0.00011 0.00095 0.00258 0.00113
|
|
107 15G+3 -0.00021 -0.00278 0.00483 -0.00620 -0.00106
|
|
108 15G-3 0.00171 0.00167 -0.00034 -0.00242 -0.00442
|
|
109 15G+4 -0.00378 0.00183 -0.00118 -0.00280 -0.00220
|
|
110 15G-4 -0.00038 -0.00051 0.00067 0.00225 -0.00059
|
|
111 3 H 1S 0.02885 0.01120 0.01304 -0.02863 0.01367
|
|
112 2S 0.00047 -0.05784 -0.08942 0.23873 -0.12501
|
|
113 3S -1.04882 -0.15638 -0.94830 2.53492 -0.06902
|
|
114 4S -0.86405 -0.17247 -0.37785 1.45814 -0.39273
|
|
115 5PX 0.01356 0.01396 0.00061 -0.00326 0.01395
|
|
116 5PY 0.00394 0.01140 0.00954 0.00045 0.00775
|
|
117 5PZ 0.01018 -0.00535 0.00594 0.00985 -0.01322
|
|
118 6PX -0.01289 -0.03186 0.05355 -0.19028 0.01885
|
|
119 6PY -0.00983 -0.00663 0.00611 -0.04317 -0.02252
|
|
120 6PZ -0.01564 0.02731 0.01136 -0.16129 0.07659
|
|
121 7PX 0.75314 0.22916 0.35884 -1.23497 0.62652
|
|
122 7PY 0.26041 0.27702 0.46326 -0.12633 -0.23567
|
|
123 7PZ 0.57443 -0.05318 0.13889 -0.59238 -0.38226
|
|
124 8D 0 0.00127 0.00632 -0.00174 0.00087 -0.00127
|
|
125 8D+1 0.00428 -0.00032 -0.00379 0.00216 -0.00314
|
|
126 8D-1 0.00369 -0.00115 -0.00127 0.00049 -0.00715
|
|
127 8D+2 0.00284 0.00363 0.00240 0.00622 0.00553
|
|
128 8D-2 0.00189 -0.00235 0.00001 0.00463 -0.00462
|
|
129 9D 0 -0.00351 -0.01388 0.02382 -0.02567 0.05232
|
|
130 9D+1 -0.06183 0.02366 0.00998 0.12833 0.01143
|
|
131 9D-1 -0.01865 -0.01588 -0.02614 0.03724 0.06170
|
|
132 9D+2 -0.03549 -0.00936 -0.01210 0.09141 -0.10307
|
|
133 9D-2 -0.00665 -0.02633 -0.06156 0.03718 0.03272
|
|
134 10F 0 -0.00357 -0.00027 0.00198 0.00382 0.00018
|
|
135 10F+1 0.00118 -0.01008 0.00006 0.00403 -0.01236
|
|
136 10F-1 0.00002 0.00090 0.00140 0.00067 -0.00241
|
|
137 10F+2 0.00220 -0.00607 -0.00671 -0.00363 0.00152
|
|
138 10F-2 -0.00147 0.00460 0.00709 -0.00443 -0.00406
|
|
139 10F+3 0.00068 -0.00137 -0.00716 -0.00670 0.00838
|
|
140 10F-3 -0.00167 0.00873 0.00724 -0.00367 0.00274
|
|
141 4 H 1S -0.02885 0.01120 -0.01304 0.02863 0.01367
|
|
142 2S -0.00047 -0.05784 0.08942 -0.23873 -0.12501
|
|
143 3S 1.04882 -0.15638 0.94830 -2.53492 -0.06902
|
|
144 4S 0.86405 -0.17247 0.37785 -1.45814 -0.39273
|
|
145 5PX 0.01356 -0.01396 0.00061 -0.00326 -0.01395
|
|
146 5PY 0.00394 -0.01140 0.00954 0.00045 -0.00775
|
|
147 5PZ -0.01018 -0.00535 -0.00594 -0.00985 -0.01322
|
|
148 6PX -0.01289 0.03186 0.05355 -0.19028 -0.01885
|
|
149 6PY -0.00983 0.00663 0.00611 -0.04317 0.02252
|
|
150 6PZ 0.01564 0.02731 -0.01136 0.16129 0.07659
|
|
151 7PX 0.75314 -0.22916 0.35884 -1.23497 -0.62652
|
|
152 7PY 0.26041 -0.27702 0.46326 -0.12633 0.23567
|
|
153 7PZ -0.57443 -0.05318 -0.13889 0.59238 -0.38226
|
|
154 8D 0 -0.00127 0.00632 0.00174 -0.00087 -0.00127
|
|
155 8D+1 0.00428 0.00032 -0.00379 0.00216 0.00314
|
|
156 8D-1 0.00369 0.00115 -0.00127 0.00049 0.00715
|
|
157 8D+2 -0.00284 0.00363 -0.00240 -0.00622 0.00553
|
|
158 8D-2 -0.00189 -0.00235 -0.00001 -0.00463 -0.00462
|
|
159 9D 0 0.00351 -0.01388 -0.02382 0.02567 0.05232
|
|
160 9D+1 -0.06183 -0.02366 0.00998 0.12833 -0.01143
|
|
161 9D-1 -0.01865 0.01588 -0.02614 0.03724 -0.06170
|
|
162 9D+2 0.03549 -0.00936 0.01210 -0.09141 -0.10307
|
|
163 9D-2 0.00665 -0.02633 0.06156 -0.03718 0.03272
|
|
164 10F 0 0.00357 -0.00027 -0.00198 -0.00382 0.00018
|
|
165 10F+1 0.00118 0.01008 0.00006 0.00403 0.01236
|
|
166 10F-1 0.00002 -0.00090 0.00140 0.00067 0.00241
|
|
167 10F+2 -0.00220 -0.00607 0.00671 0.00363 0.00152
|
|
168 10F-2 0.00147 0.00460 -0.00709 0.00443 -0.00406
|
|
169 10F+3 0.00068 0.00137 -0.00716 -0.00670 -0.00838
|
|
170 10F-3 -0.00167 -0.00873 0.00724 -0.00367 -0.00274
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.65120 0.69623 0.76535 0.77391 0.93563
|
|
1 1 O 1S 0.02245 0.00542 0.02194 0.00214 -0.04180
|
|
2 2S -0.03660 -0.00615 -0.03764 -0.00393 0.05368
|
|
3 3S -0.00325 0.03789 -0.05773 -0.00561 -0.11894
|
|
4 4S -0.40427 -0.30923 -0.28572 -0.03826 1.57944
|
|
5 5S 0.14711 -0.54415 3.19362 0.16136 -1.21642
|
|
6 6PX 0.00673 0.00184 -0.01468 0.00486 -0.00108
|
|
7 6PY -0.03996 -0.00840 0.00901 0.02488 0.00288
|
|
8 6PZ -0.01271 0.02906 0.00067 -0.00848 0.00554
|
|
9 7PX -0.02432 0.02780 -0.05211 0.00253 0.07138
|
|
10 7PY -0.03083 0.01449 -0.00842 0.05167 0.03011
|
|
11 7PZ -0.03027 0.01679 -0.06094 0.00843 0.03638
|
|
12 8PX 0.04718 -0.28708 0.30801 0.01853 -0.02340
|
|
13 8PY -0.29684 -0.22109 0.20709 0.10720 -0.05199
|
|
14 8PZ -0.14607 0.11427 0.38128 -0.04784 0.06704
|
|
15 9PX -0.36286 -0.64456 1.81458 -0.70889 -0.19145
|
|
16 9PY 0.55752 -0.94603 1.01233 0.02462 0.56530
|
|
17 9PZ -0.56807 -0.53606 0.47668 0.85449 -0.54507
|
|
18 10D 0 0.00454 -0.00176 0.00391 -0.00136 -0.00223
|
|
19 10D+1 0.00171 -0.00011 -0.00490 -0.00077 0.00427
|
|
20 10D-1 0.00182 0.00018 -0.00492 -0.00090 -0.00650
|
|
21 10D+2 -0.00025 0.00205 0.00135 0.00065 -0.00298
|
|
22 10D-2 0.00096 0.00351 -0.00094 -0.00478 0.00085
|
|
23 11D 0 -0.00688 -0.00392 -0.00788 -0.01080 -0.00099
|
|
24 11D+1 0.00088 -0.01016 0.01062 0.00290 0.01760
|
|
25 11D-1 -0.00330 -0.00347 -0.00975 0.00580 0.00796
|
|
26 11D+2 -0.02176 0.00129 -0.00197 0.01377 0.00629
|
|
27 11D-2 -0.01193 0.01335 0.00037 -0.00370 -0.00471
|
|
28 12D 0 -0.05548 0.07765 0.01239 0.07520 -0.07703
|
|
29 12D+1 -0.07356 -0.06898 0.24985 -0.00488 -0.15877
|
|
30 12D-1 0.01669 -0.09276 0.09626 0.07970 -0.10326
|
|
31 12D+2 0.06127 -0.13933 0.23341 -0.25804 -0.19012
|
|
32 12D-2 0.10650 -0.11939 0.29950 -0.00020 0.08362
|
|
33 13F 0 0.00141 -0.00129 0.00123 -0.00110 -0.00612
|
|
34 13F+1 0.00205 -0.00277 -0.00045 -0.00448 0.00445
|
|
35 13F-1 0.00295 -0.00110 -0.00025 -0.00223 0.00386
|
|
36 13F+2 -0.00121 -0.00116 -0.00334 0.00300 0.00782
|
|
37 13F-2 -0.00266 0.00297 -0.00364 -0.00325 0.00082
|
|
38 13F+3 -0.00414 0.00072 -0.00194 0.00183 0.00374
|
|
39 13F-3 0.00002 0.00083 -0.00543 -0.00255 0.00542
|
|
40 14F 0 -0.01014 0.01773 -0.03119 0.01324 0.03220
|
|
41 14F+1 -0.03003 0.02699 0.01384 0.03449 -0.03035
|
|
42 14F-1 -0.01793 0.00768 0.00254 0.02264 -0.01584
|
|
43 14F+2 0.00078 -0.00299 0.04092 -0.02312 -0.05407
|
|
44 14F-2 0.01590 -0.03001 0.05095 0.03028 0.00154
|
|
45 14F+3 0.02799 -0.00457 0.02839 -0.02979 -0.02584
|
|
46 14F-3 0.01070 -0.02064 0.05254 0.03039 -0.01828
|
|
47 15G 0 0.00019 -0.00034 -0.00371 -0.00010 0.00243
|
|
48 15G+1 -0.00232 0.00324 -0.00276 0.00305 0.00263
|
|
49 15G-1 -0.00077 0.00142 -0.00092 0.00030 -0.00026
|
|
50 15G+2 -0.00232 0.00217 0.00245 0.00202 -0.00441
|
|
51 15G-2 -0.00055 -0.00047 0.00244 0.00194 -0.00105
|
|
52 15G+3 0.00158 -0.00017 0.00293 -0.00296 -0.00346
|
|
53 15G-3 0.00191 -0.00313 0.00757 0.00177 -0.00252
|
|
54 15G+4 0.00108 0.00084 0.00071 -0.00073 -0.00341
|
|
55 15G-4 0.00033 -0.00369 0.00245 0.00006 -0.00106
|
|
56 2 O 1S 0.02245 -0.00542 0.02194 -0.00214 -0.04180
|
|
57 2S -0.03660 0.00615 -0.03764 0.00393 0.05368
|
|
58 3S -0.00325 -0.03789 -0.05773 0.00561 -0.11894
|
|
59 4S -0.40427 0.30923 -0.28572 0.03826 1.57944
|
|
60 5S 0.14711 0.54415 3.19362 -0.16136 -1.21642
|
|
61 6PX -0.00673 0.00184 0.01468 0.00486 0.00108
|
|
62 6PY 0.03996 -0.00840 -0.00901 0.02488 -0.00288
|
|
63 6PZ -0.01271 -0.02906 0.00067 0.00848 0.00554
|
|
64 7PX 0.02432 0.02780 0.05211 0.00253 -0.07138
|
|
65 7PY 0.03083 0.01449 0.00842 0.05167 -0.03011
|
|
66 7PZ -0.03027 -0.01679 -0.06094 -0.00843 0.03638
|
|
67 8PX -0.04718 -0.28708 -0.30801 0.01853 0.02340
|
|
68 8PY 0.29684 -0.22109 -0.20709 0.10720 0.05199
|
|
69 8PZ -0.14607 -0.11427 0.38128 0.04784 0.06704
|
|
70 9PX 0.36286 -0.64456 -1.81458 -0.70889 0.19145
|
|
71 9PY -0.55752 -0.94603 -1.01233 0.02462 -0.56530
|
|
72 9PZ -0.56807 0.53606 0.47668 -0.85449 -0.54507
|
|
73 10D 0 0.00454 0.00176 0.00391 0.00136 -0.00223
|
|
74 10D+1 -0.00171 -0.00011 0.00490 -0.00077 -0.00427
|
|
75 10D-1 -0.00182 0.00018 0.00492 -0.00090 0.00650
|
|
76 10D+2 -0.00025 -0.00205 0.00135 -0.00065 -0.00298
|
|
77 10D-2 0.00096 -0.00351 -0.00094 0.00478 0.00085
|
|
78 11D 0 -0.00688 0.00392 -0.00788 0.01080 -0.00099
|
|
79 11D+1 -0.00088 -0.01016 -0.01062 0.00290 -0.01760
|
|
80 11D-1 0.00330 -0.00347 0.00975 0.00580 -0.00796
|
|
81 11D+2 -0.02176 -0.00129 -0.00197 -0.01377 0.00629
|
|
82 11D-2 -0.01193 -0.01335 0.00037 0.00370 -0.00471
|
|
83 12D 0 -0.05548 -0.07765 0.01239 -0.07520 -0.07703
|
|
84 12D+1 0.07356 -0.06898 -0.24985 -0.00488 0.15877
|
|
85 12D-1 -0.01669 -0.09276 -0.09626 0.07970 0.10326
|
|
86 12D+2 0.06127 0.13933 0.23341 0.25804 -0.19012
|
|
87 12D-2 0.10650 0.11939 0.29950 0.00020 0.08362
|
|
88 13F 0 0.00141 0.00129 0.00123 0.00110 -0.00612
|
|
89 13F+1 -0.00205 -0.00277 0.00045 -0.00448 -0.00445
|
|
90 13F-1 -0.00295 -0.00110 0.00025 -0.00223 -0.00386
|
|
91 13F+2 -0.00121 0.00116 -0.00334 -0.00300 0.00782
|
|
92 13F-2 -0.00266 -0.00297 -0.00364 0.00325 0.00082
|
|
93 13F+3 0.00414 0.00072 0.00194 0.00183 -0.00374
|
|
94 13F-3 -0.00002 0.00083 0.00543 -0.00255 -0.00542
|
|
95 14F 0 -0.01014 -0.01773 -0.03119 -0.01324 0.03220
|
|
96 14F+1 0.03003 0.02699 -0.01384 0.03449 0.03035
|
|
97 14F-1 0.01793 0.00768 -0.00254 0.02264 0.01584
|
|
98 14F+2 0.00078 0.00299 0.04092 0.02312 -0.05407
|
|
99 14F-2 0.01590 0.03001 0.05095 -0.03028 0.00154
|
|
100 14F+3 -0.02799 -0.00457 -0.02839 -0.02979 0.02584
|
|
101 14F-3 -0.01070 -0.02064 -0.05254 0.03039 0.01828
|
|
102 15G 0 0.00019 0.00034 -0.00371 0.00010 0.00243
|
|
103 15G+1 0.00232 0.00324 0.00276 0.00305 -0.00263
|
|
104 15G-1 0.00077 0.00142 0.00092 0.00030 0.00026
|
|
105 15G+2 -0.00232 -0.00217 0.00245 -0.00202 -0.00441
|
|
106 15G-2 -0.00055 0.00047 0.00244 -0.00194 -0.00105
|
|
107 15G+3 -0.00158 -0.00017 -0.00293 -0.00296 0.00346
|
|
108 15G-3 -0.00191 -0.00313 -0.00757 0.00177 0.00252
|
|
109 15G+4 0.00108 -0.00084 0.00071 0.00073 -0.00341
|
|
110 15G-4 0.00033 0.00369 0.00245 -0.00006 -0.00106
|
|
111 3 H 1S 0.02301 0.00507 0.01382 -0.00220 -0.00887
|
|
112 2S -0.06412 0.08807 -0.29000 0.04611 0.26309
|
|
113 3S 1.15213 1.44354 -2.52883 0.09242 0.10924
|
|
114 4S -0.51470 0.18612 -0.48715 0.26342 0.21907
|
|
115 5PX -0.00686 0.01412 -0.00009 0.02106 -0.00066
|
|
116 5PY 0.01112 0.02296 -0.03084 -0.02352 -0.01574
|
|
117 5PZ 0.03437 -0.02084 0.00328 -0.01944 0.00946
|
|
118 6PX 0.02669 -0.10721 0.19551 -0.08297 -0.11019
|
|
119 6PY -0.03786 -0.07869 0.14180 0.06768 0.03467
|
|
120 6PZ -0.10529 0.01032 0.10859 0.04579 -0.10948
|
|
121 7PX -0.55558 -0.14286 0.82692 0.71036 0.46171
|
|
122 7PY -0.10241 0.66442 -0.94347 -0.78092 -0.57381
|
|
123 7PZ 0.69404 -0.95178 0.68013 -0.74366 0.68005
|
|
124 8D 0 0.00429 -0.00080 0.00324 -0.00297 0.00320
|
|
125 8D+1 0.00179 0.00135 -0.00622 -0.00016 0.01068
|
|
126 8D-1 -0.00041 0.00433 -0.00012 -0.00260 0.00116
|
|
127 8D+2 0.00090 -0.00018 -0.00443 0.00447 0.01052
|
|
128 8D-2 -0.00586 0.00009 -0.00967 -0.00029 -0.00220
|
|
129 9D 0 -0.09635 0.06544 -0.02204 0.07671 -0.03536
|
|
130 9D+1 -0.00321 0.09951 -0.09796 0.01549 -0.10511
|
|
131 9D-1 0.00884 -0.03518 0.02240 0.06943 0.00619
|
|
132 9D+2 0.04386 0.04136 -0.09436 -0.08984 -0.09006
|
|
133 9D-2 0.06249 -0.04355 0.07954 0.05144 0.03389
|
|
134 10F 0 0.01117 -0.00261 0.00351 -0.00579 -0.01203
|
|
135 10F+1 0.01549 -0.01973 0.00263 -0.01247 0.01326
|
|
136 10F-1 0.00451 -0.00325 -0.00245 -0.00451 0.00238
|
|
137 10F+2 -0.00746 -0.01136 0.00560 0.00902 0.02550
|
|
138 10F-2 -0.00008 0.00791 -0.01371 -0.01239 0.00319
|
|
139 10F+3 -0.00799 -0.00394 0.01000 0.01544 0.01576
|
|
140 10F-3 -0.00548 0.00999 -0.01028 -0.00494 0.00513
|
|
141 4 H 1S 0.02301 -0.00507 0.01382 0.00220 -0.00887
|
|
142 2S -0.06412 -0.08807 -0.29000 -0.04611 0.26309
|
|
143 3S 1.15213 -1.44354 -2.52883 -0.09242 0.10924
|
|
144 4S -0.51470 -0.18612 -0.48715 -0.26342 0.21907
|
|
145 5PX 0.00686 0.01412 0.00009 0.02106 0.00066
|
|
146 5PY -0.01112 0.02296 0.03084 -0.02352 0.01574
|
|
147 5PZ 0.03437 0.02084 0.00328 0.01944 0.00946
|
|
148 6PX -0.02669 -0.10721 -0.19551 -0.08297 0.11019
|
|
149 6PY 0.03786 -0.07869 -0.14180 0.06768 -0.03467
|
|
150 6PZ -0.10529 -0.01032 0.10859 -0.04579 -0.10948
|
|
151 7PX 0.55558 -0.14286 -0.82692 0.71036 -0.46171
|
|
152 7PY 0.10241 0.66442 0.94347 -0.78092 0.57381
|
|
153 7PZ 0.69404 0.95178 0.68013 0.74366 0.68005
|
|
154 8D 0 0.00429 0.00080 0.00324 0.00297 0.00320
|
|
155 8D+1 -0.00179 0.00135 0.00622 -0.00016 -0.01068
|
|
156 8D-1 0.00041 0.00433 0.00012 -0.00260 -0.00116
|
|
157 8D+2 0.00090 0.00018 -0.00443 -0.00447 0.01052
|
|
158 8D-2 -0.00586 -0.00009 -0.00967 0.00029 -0.00220
|
|
159 9D 0 -0.09635 -0.06544 -0.02204 -0.07671 -0.03536
|
|
160 9D+1 0.00321 0.09951 0.09796 0.01549 0.10511
|
|
161 9D-1 -0.00884 -0.03518 -0.02240 0.06943 -0.00619
|
|
162 9D+2 0.04386 -0.04136 -0.09436 0.08984 -0.09006
|
|
163 9D-2 0.06249 0.04355 0.07954 -0.05144 0.03389
|
|
164 10F 0 0.01117 0.00261 0.00351 0.00579 -0.01203
|
|
165 10F+1 -0.01549 -0.01973 -0.00263 -0.01247 -0.01326
|
|
166 10F-1 -0.00451 -0.00325 0.00245 -0.00451 -0.00238
|
|
167 10F+2 -0.00746 0.01136 0.00560 -0.00902 0.02550
|
|
168 10F-2 -0.00008 -0.00791 -0.01371 0.01239 0.00319
|
|
169 10F+3 0.00799 -0.00394 -0.01000 0.01544 -0.01576
|
|
170 10F-3 0.00548 0.00999 0.01028 -0.00494 -0.00513
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.97194 1.15221 1.16565 1.29134 1.32649
|
|
1 1 O 1S 0.03889 0.00385 0.03145 0.00409 0.00344
|
|
2 2S -0.05934 0.00019 -0.04952 0.00864 0.01765
|
|
3 3S -0.02303 -0.03543 0.06695 0.20492 0.33785
|
|
4 4S -1.05291 0.48877 -1.67109 -0.89791 -1.65450
|
|
5 5S 7.32289 5.38772 -0.40852 -2.21966 -4.04157
|
|
6 6PX 0.04057 0.06534 -0.04750 0.01841 -0.04110
|
|
7 6PY -0.01200 0.00770 -0.00660 0.00010 -0.01628
|
|
8 6PZ 0.02346 0.05780 -0.03048 -0.02608 0.00416
|
|
9 7PX -0.01940 0.08331 -0.09625 0.05411 -0.01524
|
|
10 7PY 0.09415 -0.00727 0.03640 0.01503 0.03469
|
|
11 7PZ -0.01538 0.06709 -0.07850 -0.03006 0.03522
|
|
12 8PX 0.89941 1.28672 -0.63844 -0.65919 -1.66341
|
|
13 8PY -0.29969 0.42879 -0.26152 -0.22032 -0.65526
|
|
14 8PZ 0.55745 0.95965 -0.36671 -0.60354 -0.92357
|
|
15 9PX 0.76245 1.09142 -0.57174 -1.43855 -1.54695
|
|
16 9PY -1.85409 -0.09358 -1.07073 -0.74645 -0.99549
|
|
17 9PZ 0.29800 1.07202 -0.11097 -0.43016 -1.33631
|
|
18 10D 0 0.00418 0.00376 0.00147 0.00514 0.00127
|
|
19 10D+1 -0.01373 -0.01591 0.00634 0.00573 0.00698
|
|
20 10D-1 -0.00150 0.00229 0.00011 -0.02493 0.00799
|
|
21 10D+2 -0.00130 -0.00938 0.00367 0.00123 0.00802
|
|
22 10D-2 -0.00452 -0.00273 0.00487 0.00813 -0.01451
|
|
23 11D 0 0.00701 0.00351 0.00502 -0.00782 0.01103
|
|
24 11D+1 0.04971 0.07957 -0.02248 -0.07401 -0.11916
|
|
25 11D-1 0.00328 0.01315 0.00407 0.01748 -0.03954
|
|
26 11D+2 0.04282 0.06269 -0.01267 -0.04147 -0.08730
|
|
27 11D-2 0.01579 0.00517 -0.01770 -0.03683 -0.03070
|
|
28 12D 0 -0.23841 0.11853 -0.02122 0.18144 0.10196
|
|
29 12D+1 0.10702 0.03467 0.23138 -0.37498 -0.72140
|
|
30 12D-1 0.08996 0.12159 -0.01981 -0.68117 -0.18461
|
|
31 12D+2 -0.14772 0.01114 -0.04231 -0.29595 -0.57163
|
|
32 12D-2 0.07048 0.10006 0.10268 -0.17119 -0.75779
|
|
33 13F 0 -0.00086 -0.00396 0.00833 -0.00181 0.00360
|
|
34 13F+1 0.00141 0.00113 -0.00428 -0.00131 -0.00390
|
|
35 13F-1 -0.00656 -0.00382 -0.00329 -0.00091 -0.00165
|
|
36 13F+2 -0.00075 0.00951 -0.00846 -0.00613 -0.00531
|
|
37 13F-2 0.00032 0.00051 -0.00585 -0.00035 -0.00107
|
|
38 13F+3 -0.00016 0.00116 -0.00426 -0.00244 -0.00678
|
|
39 13F-3 -0.00876 0.00008 -0.00521 -0.00030 -0.00373
|
|
40 14F 0 -0.02279 0.00023 -0.04692 0.05704 0.06590
|
|
41 14F+1 -0.00009 0.01823 0.03900 -0.02017 -0.01136
|
|
42 14F-1 0.06196 0.02097 0.03016 -0.01059 0.00296
|
|
43 14F+2 0.04615 -0.01987 0.05750 -0.04050 -0.09535
|
|
44 14F-2 0.02423 0.01791 0.02843 -0.05378 -0.07982
|
|
45 14F+3 0.02130 0.00381 0.03094 -0.02394 -0.02688
|
|
46 14F-3 0.09872 0.01249 0.03868 -0.04119 -0.05701
|
|
47 15G 0 0.00123 -0.00018 -0.00335 0.00454 0.00586
|
|
48 15G+1 -0.00406 0.00265 -0.00080 0.00488 0.00965
|
|
49 15G-1 -0.00136 -0.00056 0.00022 0.00161 0.00332
|
|
50 15G+2 0.00727 0.00196 0.00710 -0.00249 -0.00387
|
|
51 15G-2 0.00091 0.00209 0.00217 -0.00350 -0.00544
|
|
52 15G+3 0.00468 -0.00083 0.00558 -0.00299 -0.00674
|
|
53 15G-3 0.00329 0.00110 0.00161 -0.00913 -0.01467
|
|
54 15G+4 0.00915 -0.00208 0.00246 0.00130 -0.00100
|
|
55 15G-4 0.00224 0.00070 0.00237 -0.00622 -0.01005
|
|
56 2 O 1S -0.03889 0.00385 -0.03145 0.00409 -0.00344
|
|
57 2S 0.05934 0.00019 0.04952 0.00864 -0.01765
|
|
58 3S 0.02303 -0.03543 -0.06695 0.20492 -0.33785
|
|
59 4S 1.05291 0.48877 1.67109 -0.89791 1.65450
|
|
60 5S -7.32289 5.38772 0.40852 -2.21966 4.04157
|
|
61 6PX 0.04057 -0.06534 -0.04750 -0.01841 -0.04110
|
|
62 6PY -0.01200 -0.00770 -0.00660 -0.00010 -0.01628
|
|
63 6PZ -0.02346 0.05780 0.03048 -0.02608 -0.00416
|
|
64 7PX -0.01940 -0.08331 -0.09625 -0.05411 -0.01524
|
|
65 7PY 0.09415 0.00727 0.03640 -0.01503 0.03469
|
|
66 7PZ 0.01538 0.06709 0.07850 -0.03006 -0.03522
|
|
67 8PX 0.89941 -1.28672 -0.63844 0.65919 -1.66341
|
|
68 8PY -0.29969 -0.42879 -0.26152 0.22032 -0.65526
|
|
69 8PZ -0.55745 0.95965 0.36671 -0.60354 0.92357
|
|
70 9PX 0.76245 -1.09142 -0.57174 1.43855 -1.54695
|
|
71 9PY -1.85409 0.09358 -1.07073 0.74645 -0.99549
|
|
72 9PZ -0.29800 1.07202 0.11097 -0.43016 1.33631
|
|
73 10D 0 -0.00418 0.00376 -0.00147 0.00514 -0.00127
|
|
74 10D+1 -0.01373 0.01591 0.00634 -0.00573 0.00698
|
|
75 10D-1 -0.00150 -0.00229 0.00011 0.02493 0.00799
|
|
76 10D+2 0.00130 -0.00938 -0.00367 0.00123 -0.00802
|
|
77 10D-2 0.00452 -0.00273 -0.00487 0.00813 0.01451
|
|
78 11D 0 -0.00701 0.00351 -0.00502 -0.00782 -0.01103
|
|
79 11D+1 0.04971 -0.07957 -0.02248 0.07401 -0.11916
|
|
80 11D-1 0.00328 -0.01315 0.00407 -0.01748 -0.03954
|
|
81 11D+2 -0.04282 0.06269 0.01267 -0.04147 0.08730
|
|
82 11D-2 -0.01579 0.00517 0.01770 -0.03683 0.03070
|
|
83 12D 0 0.23841 0.11853 0.02122 0.18144 -0.10196
|
|
84 12D+1 0.10702 -0.03467 0.23138 0.37498 -0.72140
|
|
85 12D-1 0.08996 -0.12159 -0.01981 0.68117 -0.18461
|
|
86 12D+2 0.14772 0.01114 0.04231 -0.29595 0.57163
|
|
87 12D-2 -0.07048 0.10006 -0.10268 -0.17119 0.75779
|
|
88 13F 0 0.00086 -0.00396 -0.00833 -0.00181 -0.00360
|
|
89 13F+1 0.00141 -0.00113 -0.00428 0.00131 -0.00390
|
|
90 13F-1 -0.00656 0.00382 -0.00329 0.00091 -0.00165
|
|
91 13F+2 0.00075 0.00951 0.00846 -0.00613 0.00531
|
|
92 13F-2 -0.00032 0.00051 0.00585 -0.00035 0.00107
|
|
93 13F+3 -0.00016 -0.00116 -0.00426 0.00244 -0.00678
|
|
94 13F-3 -0.00876 -0.00008 -0.00521 0.00030 -0.00373
|
|
95 14F 0 0.02279 0.00023 0.04692 0.05704 -0.06590
|
|
96 14F+1 -0.00009 -0.01823 0.03900 0.02017 -0.01136
|
|
97 14F-1 0.06196 -0.02097 0.03016 0.01059 0.00296
|
|
98 14F+2 -0.04615 -0.01987 -0.05750 -0.04050 0.09535
|
|
99 14F-2 -0.02423 0.01791 -0.02843 -0.05378 0.07982
|
|
100 14F+3 0.02130 -0.00381 0.03094 0.02394 -0.02688
|
|
101 14F-3 0.09872 -0.01249 0.03868 0.04119 -0.05701
|
|
102 15G 0 -0.00123 -0.00018 0.00335 0.00454 -0.00586
|
|
103 15G+1 -0.00406 -0.00265 -0.00080 -0.00488 0.00965
|
|
104 15G-1 -0.00136 0.00056 0.00022 -0.00161 0.00332
|
|
105 15G+2 -0.00727 0.00196 -0.00710 -0.00249 0.00387
|
|
106 15G-2 -0.00091 0.00209 -0.00217 -0.00350 0.00544
|
|
107 15G+3 0.00468 0.00083 0.00558 0.00299 -0.00674
|
|
108 15G-3 0.00329 -0.00110 0.00161 0.00913 -0.01467
|
|
109 15G+4 -0.00915 -0.00208 -0.00246 0.00130 0.00100
|
|
110 15G-4 -0.00224 0.00070 -0.00237 -0.00622 0.01005
|
|
111 3 H 1S 0.01769 -0.02496 0.03835 -0.04911 -0.07161
|
|
112 2S -0.15910 -0.01791 -0.11153 -0.03258 0.03144
|
|
113 3S -3.00902 -5.20783 2.08922 3.38627 6.26247
|
|
114 4S -0.11695 -0.74994 0.98727 -0.16228 0.09960
|
|
115 5PX -0.00878 -0.00562 -0.01395 0.03885 0.05495
|
|
116 5PY -0.00813 0.01240 -0.01352 0.01957 0.01627
|
|
117 5PZ -0.00231 -0.00730 -0.00780 0.02158 0.04241
|
|
118 6PX 0.21126 0.09634 0.18340 -0.41689 -0.65902
|
|
119 6PY 0.06436 -0.07148 0.08005 -0.13256 -0.15937
|
|
120 6PZ 0.13752 0.07584 0.11246 -0.27065 -0.46981
|
|
121 7PX 0.99311 2.78366 -1.86840 -0.81007 -1.98614
|
|
122 7PY 0.18473 0.94895 -0.54349 0.61661 0.18583
|
|
123 7PZ 0.94562 1.49254 -1.40157 -0.73628 -1.44000
|
|
124 8D 0 -0.00196 -0.00452 -0.00054 -0.00123 -0.00168
|
|
125 8D+1 -0.00383 0.00984 -0.01816 0.01461 0.02215
|
|
126 8D-1 -0.00431 0.00363 -0.00562 0.01628 -0.00041
|
|
127 8D+2 -0.00746 0.00239 -0.01549 0.01207 0.01578
|
|
128 8D-2 -0.00547 0.01216 -0.00467 -0.00080 0.01404
|
|
129 9D 0 0.00528 0.07127 0.03284 0.00001 0.01711
|
|
130 9D+1 -0.17879 -0.32690 0.21751 0.20377 0.39884
|
|
131 9D-1 -0.01032 -0.05778 0.05198 -0.08499 0.06252
|
|
132 9D+2 -0.07138 -0.24587 0.15945 0.13249 0.27469
|
|
133 9D-2 -0.00603 -0.13542 0.04438 0.02880 -0.02123
|
|
134 10F 0 -0.00193 -0.02362 0.01536 0.01041 0.02037
|
|
135 10F+1 0.00815 0.00419 -0.01837 -0.01011 -0.02433
|
|
136 10F-1 0.00355 0.00028 -0.00368 -0.00414 -0.00169
|
|
137 10F+2 0.00936 0.03404 -0.03195 -0.02571 -0.04579
|
|
138 10F-2 0.00311 0.01382 -0.01491 0.00435 0.00066
|
|
139 10F+3 0.00480 0.02239 -0.01674 -0.01717 -0.02921
|
|
140 10F-3 0.00265 0.01242 -0.01032 0.00605 -0.00020
|
|
141 4 H 1S -0.01769 -0.02496 -0.03835 -0.04911 0.07161
|
|
142 2S 0.15910 -0.01791 0.11153 -0.03258 -0.03144
|
|
143 3S 3.00902 -5.20783 -2.08922 3.38627 -6.26247
|
|
144 4S 0.11695 -0.74994 -0.98727 -0.16228 -0.09960
|
|
145 5PX -0.00878 0.00562 -0.01395 -0.03885 0.05495
|
|
146 5PY -0.00813 -0.01240 -0.01352 -0.01957 0.01627
|
|
147 5PZ 0.00231 -0.00730 0.00780 0.02158 -0.04241
|
|
148 6PX 0.21126 -0.09634 0.18340 0.41689 -0.65902
|
|
149 6PY 0.06436 0.07148 0.08005 0.13256 -0.15937
|
|
150 6PZ -0.13752 0.07584 -0.11246 -0.27065 0.46981
|
|
151 7PX 0.99311 -2.78366 -1.86840 0.81007 -1.98614
|
|
152 7PY 0.18473 -0.94895 -0.54349 -0.61661 0.18583
|
|
153 7PZ -0.94562 1.49254 1.40157 -0.73628 1.44000
|
|
154 8D 0 0.00196 -0.00452 0.00054 -0.00123 0.00168
|
|
155 8D+1 -0.00383 -0.00984 -0.01816 -0.01461 0.02215
|
|
156 8D-1 -0.00431 -0.00363 -0.00562 -0.01628 -0.00041
|
|
157 8D+2 0.00746 0.00239 0.01549 0.01207 -0.01578
|
|
158 8D-2 0.00547 0.01216 0.00467 -0.00080 -0.01404
|
|
159 9D 0 -0.00528 0.07127 -0.03284 0.00001 -0.01711
|
|
160 9D+1 -0.17879 0.32690 0.21751 -0.20377 0.39884
|
|
161 9D-1 -0.01032 0.05778 0.05198 0.08499 0.06252
|
|
162 9D+2 0.07138 -0.24587 -0.15945 0.13249 -0.27469
|
|
163 9D-2 0.00603 -0.13542 -0.04438 0.02880 0.02123
|
|
164 10F 0 0.00193 -0.02362 -0.01536 0.01041 -0.02037
|
|
165 10F+1 0.00815 -0.00419 -0.01837 0.01011 -0.02433
|
|
166 10F-1 0.00355 -0.00028 -0.00368 0.00414 -0.00169
|
|
167 10F+2 -0.00936 0.03404 0.03195 -0.02571 0.04579
|
|
168 10F-2 -0.00311 0.01382 0.01491 0.00435 -0.00066
|
|
169 10F+3 0.00480 -0.02239 -0.01674 0.01717 -0.02921
|
|
170 10F-3 0.00265 -0.01242 -0.01032 -0.00605 -0.00020
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 1.44717 1.46397 1.46576 1.51055 1.66159
|
|
1 1 O 1S 0.00091 -0.00151 -0.00356 -0.00224 0.01781
|
|
2 2S 0.00508 0.01923 0.02867 0.00355 -0.03083
|
|
3 3S 0.10983 0.27710 0.36736 0.01284 0.00151
|
|
4 4S -0.53393 -1.34961 -1.45960 -0.22483 -0.65194
|
|
5 5S -0.60647 -4.43655 -6.42397 2.05119 2.29510
|
|
6 6PX 0.02022 0.00531 -0.02318 0.02503 0.02771
|
|
7 6PY 0.01011 -0.00910 -0.00265 -0.01657 0.02619
|
|
8 6PZ 0.00722 -0.00508 -0.01530 0.01583 0.02187
|
|
9 7PX 0.02832 0.04599 0.04741 0.05313 0.01987
|
|
10 7PY 0.00511 0.00426 -0.00592 -0.00909 -0.02178
|
|
11 7PZ 0.04042 0.02874 0.00003 -0.01859 0.00654
|
|
12 8PX -0.19802 -1.32497 -2.07838 -0.03723 0.38662
|
|
13 8PY 0.04650 -0.30529 -0.26744 -0.12985 0.58612
|
|
14 8PZ -0.44232 -1.02133 -1.21120 0.35815 0.36388
|
|
15 9PX 0.06519 -1.55493 -2.33446 0.05196 0.75510
|
|
16 9PY -0.12796 0.21943 0.09772 -0.40629 -0.48594
|
|
17 9PZ -0.62309 -0.81723 -1.52929 0.70807 0.63067
|
|
18 10D 0 -0.02466 0.00345 0.00304 0.02002 -0.01758
|
|
19 10D+1 -0.00410 -0.00259 0.00748 0.01443 0.02095
|
|
20 10D-1 0.00027 -0.00028 0.01690 -0.00178 -0.00023
|
|
21 10D+2 0.01056 0.00847 -0.00234 -0.01392 -0.02805
|
|
22 10D-2 0.00221 0.02582 0.00672 0.00433 0.00087
|
|
23 11D 0 0.03693 -0.00256 0.00577 -0.01884 0.04509
|
|
24 11D+1 -0.04344 -0.10120 -0.14364 -0.03320 -0.03901
|
|
25 11D-1 -0.01467 -0.01073 -0.05027 0.00556 0.00070
|
|
26 11D+2 -0.04278 -0.08613 -0.09714 0.01415 0.05733
|
|
27 11D-2 -0.02100 -0.06376 -0.04032 -0.01335 -0.00681
|
|
28 12D 0 -0.91476 -0.03722 0.25895 0.82490 -0.26746
|
|
29 12D+1 -0.53382 -0.97262 -1.00086 0.57266 0.86116
|
|
30 12D-1 -0.10763 -0.06810 0.27446 0.14359 0.09694
|
|
31 12D+2 0.29929 -0.60053 -0.98794 -0.77994 -0.41644
|
|
32 12D-2 0.11338 0.49624 -0.00133 0.14039 0.18240
|
|
33 13F 0 0.00302 0.00595 0.00309 -0.00259 0.00184
|
|
34 13F+1 0.00463 0.00044 -0.00294 -0.00640 -0.00359
|
|
35 13F-1 0.00079 -0.00268 -0.00118 -0.00320 -0.00224
|
|
36 13F+2 -0.00289 -0.00305 -0.00241 -0.00239 -0.00348
|
|
37 13F-2 -0.00199 -0.00511 -0.00461 -0.00289 -0.00339
|
|
38 13F+3 -0.00599 0.00125 0.00066 0.00347 -0.00343
|
|
39 13F-3 -0.00483 -0.00551 -0.00476 -0.00589 -0.00355
|
|
40 14F 0 -0.01495 0.03728 0.08514 0.04789 -0.02463
|
|
41 14F+1 -0.11976 -0.06679 -0.02261 0.12262 0.04917
|
|
42 14F-1 -0.01850 0.01240 0.00369 0.05201 0.00393
|
|
43 14F+2 -0.03551 -0.11770 -0.15763 0.00375 0.03529
|
|
44 14F-2 -0.01169 0.00683 -0.00427 0.03222 0.04477
|
|
45 14F+3 0.03669 -0.07984 -0.11677 -0.07347 0.01248
|
|
46 14F-3 0.01747 0.02505 -0.01450 0.03798 0.01070
|
|
47 15G 0 0.01004 0.00799 0.00782 -0.00931 -0.00345
|
|
48 15G+1 -0.01263 0.00180 0.01198 0.01717 -0.00047
|
|
49 15G-1 -0.00382 -0.00007 0.00076 0.00037 -0.00087
|
|
50 15G+2 -0.01341 -0.01007 -0.00640 0.01653 0.00956
|
|
51 15G-2 -0.00841 -0.00131 0.00170 0.00920 0.00347
|
|
52 15G+3 0.00061 -0.01416 -0.01897 -0.00539 0.00018
|
|
53 15G-3 0.00047 0.00053 -0.00071 0.00458 0.00749
|
|
54 15G+4 0.00384 -0.00737 -0.01035 -0.00446 0.00157
|
|
55 15G-4 0.00368 0.00115 -0.00337 -0.00113 0.00133
|
|
56 2 O 1S 0.00091 0.00151 -0.00356 0.00224 0.01781
|
|
57 2S 0.00508 -0.01923 0.02867 -0.00355 -0.03083
|
|
58 3S 0.10983 -0.27710 0.36736 -0.01284 0.00151
|
|
59 4S -0.53393 1.34961 -1.45960 0.22483 -0.65194
|
|
60 5S -0.60647 4.43655 -6.42397 -2.05119 2.29510
|
|
61 6PX -0.02022 0.00531 0.02318 0.02503 -0.02771
|
|
62 6PY -0.01011 -0.00910 0.00265 -0.01657 -0.02619
|
|
63 6PZ 0.00722 0.00508 -0.01530 -0.01583 0.02187
|
|
64 7PX -0.02832 0.04599 -0.04741 0.05313 -0.01987
|
|
65 7PY -0.00511 0.00426 0.00592 -0.00909 0.02178
|
|
66 7PZ 0.04042 -0.02874 0.00003 0.01859 0.00654
|
|
67 8PX 0.19802 -1.32497 2.07838 -0.03723 -0.38662
|
|
68 8PY -0.04650 -0.30529 0.26744 -0.12985 -0.58612
|
|
69 8PZ -0.44232 1.02133 -1.21120 -0.35815 0.36388
|
|
70 9PX -0.06519 -1.55493 2.33446 0.05196 -0.75510
|
|
71 9PY 0.12796 0.21943 -0.09772 -0.40629 0.48594
|
|
72 9PZ -0.62309 0.81723 -1.52929 -0.70807 0.63067
|
|
73 10D 0 -0.02466 -0.00345 0.00304 -0.02002 -0.01758
|
|
74 10D+1 0.00410 -0.00259 -0.00748 0.01443 -0.02095
|
|
75 10D-1 -0.00027 -0.00028 -0.01690 -0.00178 0.00023
|
|
76 10D+2 0.01056 -0.00847 -0.00234 0.01392 -0.02805
|
|
77 10D-2 0.00221 -0.02582 0.00672 -0.00433 0.00087
|
|
78 11D 0 0.03693 0.00256 0.00577 0.01884 0.04509
|
|
79 11D+1 0.04344 -0.10120 0.14364 -0.03320 0.03901
|
|
80 11D-1 0.01467 -0.01073 0.05027 0.00556 -0.00070
|
|
81 11D+2 -0.04278 0.08613 -0.09714 -0.01415 0.05733
|
|
82 11D-2 -0.02100 0.06376 -0.04032 0.01335 -0.00681
|
|
83 12D 0 -0.91476 0.03722 0.25895 -0.82490 -0.26746
|
|
84 12D+1 0.53382 -0.97262 1.00086 0.57266 -0.86116
|
|
85 12D-1 0.10763 -0.06810 -0.27446 0.14359 -0.09694
|
|
86 12D+2 0.29929 0.60053 -0.98794 0.77994 -0.41644
|
|
87 12D-2 0.11338 -0.49624 -0.00133 -0.14039 0.18240
|
|
88 13F 0 0.00302 -0.00595 0.00309 0.00259 0.00184
|
|
89 13F+1 -0.00463 0.00044 0.00294 -0.00640 0.00359
|
|
90 13F-1 -0.00079 -0.00268 0.00118 -0.00320 0.00224
|
|
91 13F+2 -0.00289 0.00305 -0.00241 0.00239 -0.00348
|
|
92 13F-2 -0.00199 0.00511 -0.00461 0.00289 -0.00339
|
|
93 13F+3 0.00599 0.00125 -0.00066 0.00347 0.00343
|
|
94 13F-3 0.00483 -0.00551 0.00476 -0.00589 0.00355
|
|
95 14F 0 -0.01495 -0.03728 0.08514 -0.04789 -0.02463
|
|
96 14F+1 0.11976 -0.06679 0.02261 0.12262 -0.04917
|
|
97 14F-1 0.01850 0.01240 -0.00369 0.05201 -0.00393
|
|
98 14F+2 -0.03551 0.11770 -0.15763 -0.00375 0.03529
|
|
99 14F-2 -0.01169 -0.00683 -0.00427 -0.03222 0.04477
|
|
100 14F+3 -0.03669 -0.07984 0.11677 -0.07347 -0.01248
|
|
101 14F-3 -0.01747 0.02505 0.01450 0.03798 -0.01070
|
|
102 15G 0 0.01004 -0.00799 0.00782 0.00931 -0.00345
|
|
103 15G+1 0.01263 0.00180 -0.01198 0.01717 0.00047
|
|
104 15G-1 0.00382 -0.00007 -0.00076 0.00037 0.00087
|
|
105 15G+2 -0.01341 0.01007 -0.00640 -0.01653 0.00956
|
|
106 15G-2 -0.00841 0.00131 0.00170 -0.00920 0.00347
|
|
107 15G+3 -0.00061 -0.01416 0.01897 -0.00539 -0.00018
|
|
108 15G-3 -0.00047 0.00053 0.00071 0.00458 -0.00749
|
|
109 15G+4 0.00384 0.00737 -0.01035 0.00446 0.00157
|
|
110 15G-4 0.00368 -0.00115 -0.00337 0.00113 0.00133
|
|
111 3 H 1S -0.03319 -0.05754 -0.07279 -0.01209 0.00349
|
|
112 2S -0.23692 0.00352 0.07717 -0.22718 -0.39590
|
|
113 3S 1.44477 5.58015 8.31107 -0.65898 -2.07182
|
|
114 4S -0.18669 0.09616 0.01081 -0.21501 -0.08319
|
|
115 5PX 0.03136 0.05699 0.06368 0.00226 0.00184
|
|
116 5PY 0.01664 0.00170 0.01039 0.01139 0.00903
|
|
117 5PZ 0.01445 0.03363 0.04850 0.02202 0.00260
|
|
118 6PX -0.27748 -0.62457 -0.77669 0.01248 0.12787
|
|
119 6PY -0.12173 -0.09836 -0.16915 -0.07372 -0.04413
|
|
120 6PZ -0.10836 -0.39192 -0.55997 -0.12959 0.07857
|
|
121 7PX -0.81679 -1.63030 -2.36577 0.92231 0.74635
|
|
122 7PY -0.06072 -1.19584 -1.35620 -0.01016 0.25001
|
|
123 7PZ 0.73259 -1.13437 -1.68508 -0.51204 0.15996
|
|
124 8D 0 0.00106 -0.00871 -0.00032 0.00213 0.00670
|
|
125 8D+1 0.00667 0.01996 0.02462 0.00102 -0.01243
|
|
126 8D-1 -0.00699 0.00786 0.00292 -0.00525 0.00486
|
|
127 8D+2 0.00794 0.00642 0.01400 0.00241 0.00159
|
|
128 8D-2 0.01238 0.00339 0.00877 0.00688 0.00997
|
|
129 9D 0 -0.24538 -0.01342 0.01693 0.23645 0.01238
|
|
130 9D+1 0.00749 0.28749 0.46524 0.11337 0.02138
|
|
131 9D-1 0.06371 0.12714 0.21810 0.13873 -0.00959
|
|
132 9D+2 0.16209 0.28241 0.25679 -0.18815 -0.12628
|
|
133 9D-2 0.03120 0.26011 0.26932 -0.01123 -0.06031
|
|
134 10F 0 0.02333 0.02700 0.02195 -0.01237 -0.00470
|
|
135 10F+1 0.04124 -0.00097 -0.02650 -0.05459 -0.01481
|
|
136 10F-1 0.00931 -0.00615 -0.00919 -0.01736 -0.01224
|
|
137 10F+2 -0.00999 -0.02300 -0.03456 0.00125 -0.00104
|
|
138 10F-2 -0.00270 -0.04096 -0.04232 -0.01943 -0.00712
|
|
139 10F+3 -0.02637 -0.01085 -0.00223 0.02172 -0.00023
|
|
140 10F-3 -0.01694 -0.03438 -0.03619 0.00509 -0.01062
|
|
141 4 H 1S -0.03319 0.05754 -0.07279 0.01209 0.00349
|
|
142 2S -0.23692 -0.00352 0.07717 0.22718 -0.39590
|
|
143 3S 1.44477 -5.58015 8.31107 0.65898 -2.07182
|
|
144 4S -0.18669 -0.09616 0.01081 0.21501 -0.08319
|
|
145 5PX -0.03136 0.05699 -0.06368 0.00226 -0.00184
|
|
146 5PY -0.01664 0.00170 -0.01039 0.01139 -0.00903
|
|
147 5PZ 0.01445 -0.03363 0.04850 -0.02202 0.00260
|
|
148 6PX 0.27748 -0.62457 0.77669 0.01248 -0.12787
|
|
149 6PY 0.12173 -0.09836 0.16915 -0.07372 0.04413
|
|
150 6PZ -0.10836 0.39192 -0.55997 0.12959 0.07857
|
|
151 7PX 0.81679 -1.63030 2.36577 0.92231 -0.74635
|
|
152 7PY 0.06072 -1.19584 1.35620 -0.01016 -0.25001
|
|
153 7PZ 0.73259 1.13437 -1.68508 0.51204 0.15996
|
|
154 8D 0 0.00106 0.00871 -0.00032 -0.00213 0.00670
|
|
155 8D+1 -0.00667 0.01996 -0.02462 0.00102 0.01243
|
|
156 8D-1 0.00699 0.00786 -0.00292 -0.00525 -0.00486
|
|
157 8D+2 0.00794 -0.00642 0.01400 -0.00241 0.00159
|
|
158 8D-2 0.01238 -0.00339 0.00877 -0.00688 0.00997
|
|
159 9D 0 -0.24538 0.01342 0.01693 -0.23645 0.01238
|
|
160 9D+1 -0.00749 0.28749 -0.46524 0.11337 -0.02138
|
|
161 9D-1 -0.06371 0.12714 -0.21810 0.13873 0.00959
|
|
162 9D+2 0.16209 -0.28241 0.25679 0.18815 -0.12628
|
|
163 9D-2 0.03120 -0.26011 0.26932 0.01123 -0.06031
|
|
164 10F 0 0.02333 -0.02700 0.02195 0.01237 -0.00470
|
|
165 10F+1 -0.04124 -0.00097 0.02650 -0.05459 0.01481
|
|
166 10F-1 -0.00931 -0.00615 0.00919 -0.01736 0.01224
|
|
167 10F+2 -0.00999 0.02300 -0.03456 -0.00125 -0.00104
|
|
168 10F-2 -0.00270 0.04096 -0.04232 0.01943 -0.00712
|
|
169 10F+3 0.02637 -0.01085 0.00223 0.02172 0.00023
|
|
170 10F-3 0.01694 -0.03438 0.03619 0.00509 0.01062
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 1.66334 1.73022 1.76325 1.88507 1.95740
|
|
1 1 O 1S -0.00123 -0.00042 -0.00279 -0.00254 0.02464
|
|
2 2S -0.00738 0.01150 -0.00161 0.01123 -0.02915
|
|
3 3S -0.01238 0.19300 -0.09716 0.09091 0.04520
|
|
4 4S -1.06870 -1.08901 0.45876 -0.16902 -0.19765
|
|
5 5S 6.28482 -1.93390 1.16948 -0.42592 -0.28112
|
|
6 6PX 0.03561 0.04214 0.00430 0.06051 -0.04006
|
|
7 6PY -0.09609 -0.00292 -0.01463 0.08092 -0.01443
|
|
8 6PZ 0.02183 0.00044 -0.03229 0.03659 -0.04297
|
|
9 7PX 0.04779 0.04380 0.02398 0.01007 0.00422
|
|
10 7PY -0.01857 0.03012 -0.04768 -0.01100 -0.06271
|
|
11 7PZ 0.05392 -0.02458 -0.07146 0.02352 -0.03267
|
|
12 8PX 0.09199 -0.65016 0.33947 0.44009 0.06852
|
|
13 8PY -1.03913 -0.54334 0.22800 0.95816 0.37933
|
|
14 8PZ -0.11207 -0.50847 0.18508 0.18247 -0.07290
|
|
15 9PX 0.52054 -0.07680 0.07978 0.99537 -0.11752
|
|
16 9PY -2.39511 -0.32528 0.00173 1.56414 -0.93615
|
|
17 9PZ 0.30989 -0.30563 -0.55864 0.45976 -0.16862
|
|
18 10D 0 -0.02232 -0.00204 -0.00065 0.00051 -0.01096
|
|
19 10D+1 0.01814 0.01819 -0.01061 0.01168 -0.01816
|
|
20 10D-1 -0.00052 0.00433 0.03474 0.01095 -0.00589
|
|
21 10D+2 -0.00752 0.00922 -0.00292 0.01953 -0.02431
|
|
22 10D-2 0.00156 -0.02502 -0.00394 0.00647 -0.01960
|
|
23 11D 0 0.06090 0.01699 -0.00417 -0.01202 0.00675
|
|
24 11D+1 -0.07046 -0.11977 0.05229 -0.07076 0.10599
|
|
25 11D-1 -0.01039 -0.04242 -0.07415 -0.04976 0.01510
|
|
26 11D+2 0.03014 -0.06977 0.02548 -0.09511 0.11090
|
|
27 11D-2 -0.01602 0.03282 0.04321 -0.03995 0.07405
|
|
28 12D 0 -1.22673 0.05206 -0.12675 0.31822 -0.31098
|
|
29 12D+1 0.36411 0.17635 -0.12466 0.72870 -0.80731
|
|
30 12D-1 0.10436 -0.27133 1.39071 0.44362 -0.25966
|
|
31 12D+2 -1.00267 0.02616 -0.23409 1.62144 -0.64891
|
|
32 12D-2 0.19026 -1.50027 0.35231 0.23191 -0.81318
|
|
33 13F 0 0.00374 0.00491 -0.00801 0.00537 -0.00562
|
|
34 13F+1 0.00069 -0.00155 0.00137 -0.00479 0.00868
|
|
35 13F-1 -0.01368 0.00133 -0.00295 0.00636 -0.00053
|
|
36 13F+2 -0.00390 -0.00889 -0.00267 -0.01785 0.01393
|
|
37 13F-2 -0.00326 0.00604 -0.00410 -0.00530 0.00582
|
|
38 13F+3 -0.00144 0.00662 0.00235 -0.00876 0.01302
|
|
39 13F-3 -0.01938 0.00425 -0.00655 0.00642 0.00255
|
|
40 14F 0 -0.02477 0.02645 0.02032 -0.03469 0.01104
|
|
41 14F+1 -0.04687 0.00420 -0.00429 0.01219 -0.06865
|
|
42 14F-1 0.11168 -0.01574 0.04569 -0.07179 -0.01872
|
|
43 14F+2 -0.00611 0.01161 0.01428 0.10345 -0.06745
|
|
44 14F-2 0.01655 -0.14309 0.10906 0.01311 -0.04376
|
|
45 14F+3 -0.00845 -0.04224 -0.03277 0.05405 -0.05736
|
|
46 14F-3 0.17972 -0.11758 0.11899 -0.07543 -0.02174
|
|
47 15G 0 0.00938 -0.00263 0.00116 -0.01065 0.01008
|
|
48 15G+1 -0.00931 -0.00021 0.00035 -0.00842 0.00349
|
|
49 15G-1 -0.00315 0.00311 -0.01112 -0.00491 0.00071
|
|
50 15G+2 0.00658 0.00699 0.00015 -0.00336 -0.00786
|
|
51 15G-2 0.00148 -0.00413 0.00948 0.00544 0.00090
|
|
52 15G+3 -0.00260 0.00537 -0.00857 0.01236 -0.00969
|
|
53 15G-3 0.00589 -0.02019 0.00900 0.00381 -0.01086
|
|
54 15G+4 0.01316 0.00847 -0.00206 -0.00433 0.00023
|
|
55 15G-4 0.00507 -0.00444 0.00998 0.00861 0.00153
|
|
56 2 O 1S 0.00123 -0.00042 0.00279 0.00254 0.02464
|
|
57 2S 0.00738 0.01150 0.00161 -0.01123 -0.02915
|
|
58 3S 0.01238 0.19300 0.09716 -0.09091 0.04520
|
|
59 4S 1.06870 -1.08901 -0.45876 0.16902 -0.19765
|
|
60 5S -6.28482 -1.93390 -1.16948 0.42592 -0.28112
|
|
61 6PX 0.03561 -0.04214 0.00430 0.06051 0.04006
|
|
62 6PY -0.09609 0.00292 -0.01463 0.08092 0.01443
|
|
63 6PZ -0.02183 0.00044 0.03229 -0.03659 -0.04297
|
|
64 7PX 0.04779 -0.04380 0.02398 0.01007 -0.00422
|
|
65 7PY -0.01857 -0.03012 -0.04768 -0.01100 0.06271
|
|
66 7PZ -0.05392 -0.02458 0.07146 -0.02352 -0.03267
|
|
67 8PX 0.09199 0.65016 0.33947 0.44009 -0.06852
|
|
68 8PY -1.03913 0.54334 0.22800 0.95816 -0.37933
|
|
69 8PZ 0.11207 -0.50847 -0.18508 -0.18247 -0.07290
|
|
70 9PX 0.52054 0.07680 0.07978 0.99537 0.11752
|
|
71 9PY -2.39511 0.32528 0.00173 1.56414 0.93615
|
|
72 9PZ -0.30989 -0.30563 0.55864 -0.45976 -0.16862
|
|
73 10D 0 0.02232 -0.00204 0.00065 -0.00051 -0.01096
|
|
74 10D+1 0.01814 -0.01819 -0.01061 0.01168 0.01816
|
|
75 10D-1 -0.00052 -0.00433 0.03474 0.01095 0.00589
|
|
76 10D+2 0.00752 0.00922 0.00292 -0.01953 -0.02431
|
|
77 10D-2 -0.00156 -0.02502 0.00394 -0.00647 -0.01960
|
|
78 11D 0 -0.06090 0.01699 0.00417 0.01202 0.00675
|
|
79 11D+1 -0.07046 0.11977 0.05229 -0.07076 -0.10599
|
|
80 11D-1 -0.01039 0.04242 -0.07415 -0.04976 -0.01510
|
|
81 11D+2 -0.03014 -0.06977 -0.02548 0.09511 0.11090
|
|
82 11D-2 0.01602 0.03282 -0.04321 0.03995 0.07405
|
|
83 12D 0 1.22673 0.05206 0.12675 -0.31822 -0.31098
|
|
84 12D+1 0.36411 -0.17635 -0.12466 0.72870 0.80731
|
|
85 12D-1 0.10436 0.27133 1.39071 0.44362 0.25966
|
|
86 12D+2 1.00267 0.02616 0.23409 -1.62144 -0.64891
|
|
87 12D-2 -0.19026 -1.50027 -0.35231 -0.23191 -0.81318
|
|
88 13F 0 -0.00374 0.00491 0.00801 -0.00537 -0.00562
|
|
89 13F+1 0.00069 0.00155 0.00137 -0.00479 -0.00868
|
|
90 13F-1 -0.01368 -0.00133 -0.00295 0.00636 0.00053
|
|
91 13F+2 0.00390 -0.00889 0.00267 0.01785 0.01393
|
|
92 13F-2 0.00326 0.00604 0.00410 0.00530 0.00582
|
|
93 13F+3 -0.00144 -0.00662 0.00235 -0.00876 -0.01302
|
|
94 13F-3 -0.01938 -0.00425 -0.00655 0.00642 -0.00255
|
|
95 14F 0 0.02477 0.02645 -0.02032 0.03469 0.01104
|
|
96 14F+1 -0.04687 -0.00420 -0.00429 0.01219 0.06865
|
|
97 14F-1 0.11168 0.01574 0.04569 -0.07179 0.01872
|
|
98 14F+2 0.00611 0.01161 -0.01428 -0.10345 -0.06745
|
|
99 14F-2 -0.01655 -0.14309 -0.10906 -0.01311 -0.04376
|
|
100 14F+3 -0.00845 0.04224 -0.03277 0.05405 0.05736
|
|
101 14F-3 0.17972 0.11758 0.11899 -0.07543 0.02174
|
|
102 15G 0 -0.00938 -0.00263 -0.00116 0.01065 0.01008
|
|
103 15G+1 -0.00931 0.00021 0.00035 -0.00842 -0.00349
|
|
104 15G-1 -0.00315 -0.00311 -0.01112 -0.00491 -0.00071
|
|
105 15G+2 -0.00658 0.00699 -0.00015 0.00336 -0.00786
|
|
106 15G-2 -0.00148 -0.00413 -0.00948 -0.00544 0.00090
|
|
107 15G+3 -0.00260 -0.00537 -0.00857 0.01236 0.00969
|
|
108 15G-3 0.00589 0.02019 0.00900 0.00381 0.01086
|
|
109 15G+4 -0.01316 0.00847 0.00206 0.00433 0.00023
|
|
110 15G-4 -0.00507 -0.00444 -0.00998 -0.00861 0.00153
|
|
111 3 H 1S -0.01353 -0.02698 0.01418 -0.00276 -0.00145
|
|
112 2S -0.39321 -0.30143 0.07662 -1.35538 1.36069
|
|
113 3S -0.84075 3.02631 -1.10517 -1.01144 -0.85134
|
|
114 4S 0.02998 -0.04330 0.07852 -0.82074 0.36058
|
|
115 5PX 0.02655 0.04156 -0.01451 0.03675 -0.05345
|
|
116 5PY 0.00815 -0.02267 0.00792 0.02544 -0.00084
|
|
117 5PZ 0.00994 0.02544 -0.00767 0.01946 -0.02633
|
|
118 6PX -0.12774 -0.38116 0.18246 0.02171 0.12461
|
|
119 6PY -0.07664 0.10000 -0.01862 -0.08053 -0.08158
|
|
120 6PZ -0.04317 -0.25194 0.09368 0.03222 0.00155
|
|
121 7PX 0.06811 -1.15179 0.51900 0.43709 -0.04513
|
|
122 7PY -0.04223 0.26352 -0.46546 0.21749 0.62158
|
|
123 7PZ 0.35952 -0.85881 0.38049 0.49668 0.18832
|
|
124 8D 0 0.00342 -0.01215 0.01425 -0.00016 0.00609
|
|
125 8D+1 -0.00130 0.02242 -0.00776 0.00037 0.00101
|
|
126 8D-1 0.01297 -0.00734 -0.01209 0.00742 0.01858
|
|
127 8D+2 0.00564 -0.01576 0.00015 -0.00140 0.00663
|
|
128 8D-2 0.00150 0.00377 0.00459 -0.00773 0.00301
|
|
129 9D 0 -0.11077 0.15963 -0.10308 -0.05092 -0.08669
|
|
130 9D+1 -0.00912 0.24119 -0.12816 0.03995 -0.15888
|
|
131 9D-1 -0.02196 -0.05931 0.20244 -0.08509 -0.17546
|
|
132 9D+2 0.02657 0.47099 -0.23248 0.06069 -0.10738
|
|
133 9D-2 0.13536 -0.19092 0.15072 0.04161 -0.04472
|
|
134 10F 0 0.00437 0.00754 -0.00868 0.02380 -0.03100
|
|
135 10F+1 0.01646 -0.02794 0.00901 -0.00359 0.02729
|
|
136 10F-1 0.00133 0.00036 0.00220 0.00723 0.00577
|
|
137 10F+2 -0.00741 -0.05769 0.02538 -0.04173 0.03440
|
|
138 10F-2 -0.01559 0.02071 -0.02437 -0.00937 0.02371
|
|
139 10F+3 -0.00977 -0.04370 0.04074 -0.01655 0.01407
|
|
140 10F-3 -0.02340 0.01084 -0.02546 -0.01011 0.00870
|
|
141 4 H 1S 0.01353 -0.02698 -0.01418 0.00276 -0.00145
|
|
142 2S 0.39321 -0.30143 -0.07662 1.35538 1.36069
|
|
143 3S 0.84075 3.02631 1.10517 1.01144 -0.85134
|
|
144 4S -0.02998 -0.04330 -0.07852 0.82074 0.36058
|
|
145 5PX 0.02655 -0.04156 -0.01451 0.03675 0.05345
|
|
146 5PY 0.00815 0.02267 0.00792 0.02544 0.00084
|
|
147 5PZ -0.00994 0.02544 0.00767 -0.01946 -0.02633
|
|
148 6PX -0.12774 0.38116 0.18246 0.02171 -0.12461
|
|
149 6PY -0.07664 -0.10000 -0.01862 -0.08053 0.08158
|
|
150 6PZ 0.04317 -0.25194 -0.09368 -0.03222 0.00155
|
|
151 7PX 0.06811 1.15179 0.51900 0.43709 0.04513
|
|
152 7PY -0.04223 -0.26352 -0.46546 0.21749 -0.62158
|
|
153 7PZ -0.35952 -0.85881 -0.38049 -0.49668 0.18832
|
|
154 8D 0 -0.00342 -0.01215 -0.01425 0.00016 0.00609
|
|
155 8D+1 -0.00130 -0.02242 -0.00776 0.00037 -0.00101
|
|
156 8D-1 0.01297 0.00734 -0.01209 0.00742 -0.01858
|
|
157 8D+2 -0.00564 -0.01576 -0.00015 0.00140 0.00663
|
|
158 8D-2 -0.00150 0.00377 -0.00459 0.00773 0.00301
|
|
159 9D 0 0.11077 0.15963 0.10308 0.05092 -0.08669
|
|
160 9D+1 -0.00912 -0.24119 -0.12816 0.03995 0.15888
|
|
161 9D-1 -0.02196 0.05931 0.20244 -0.08509 0.17546
|
|
162 9D+2 -0.02657 0.47099 0.23248 -0.06069 -0.10738
|
|
163 9D-2 -0.13536 -0.19092 -0.15072 -0.04161 -0.04472
|
|
164 10F 0 -0.00437 0.00754 0.00868 -0.02380 -0.03100
|
|
165 10F+1 0.01646 0.02794 0.00901 -0.00359 -0.02729
|
|
166 10F-1 0.00133 -0.00036 0.00220 0.00723 -0.00577
|
|
167 10F+2 0.00741 -0.05769 -0.02538 0.04173 0.03440
|
|
168 10F-2 0.01559 0.02071 0.02437 0.00937 0.02371
|
|
169 10F+3 -0.00977 0.04370 0.04074 -0.01655 -0.01407
|
|
170 10F-3 -0.02340 -0.01084 -0.02546 -0.01011 -0.00870
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.13772 2.19949 2.31979 2.32314 2.36635
|
|
1 1 O 1S -0.00126 -0.00289 -0.00826 -0.00267 -0.01202
|
|
2 2S -0.00675 0.00844 0.01148 0.00667 0.02248
|
|
3 3S -0.10135 0.08362 -0.03634 0.04571 0.03823
|
|
4 4S 0.59332 -0.38510 0.42844 -0.13607 0.07675
|
|
5 5S -0.31675 -1.07648 -0.19677 -1.13400 -1.71694
|
|
6 6PX -0.00302 0.00931 0.01885 0.02292 -0.00788
|
|
7 6PY 0.03273 -0.00434 -0.00978 0.01292 0.03340
|
|
8 6PZ -0.03642 0.03269 -0.03443 -0.02171 0.01836
|
|
9 7PX 0.10284 0.02887 0.13322 0.13434 -0.06612
|
|
10 7PY 0.18784 0.01947 0.00699 0.10444 0.22445
|
|
11 7PZ -0.12682 0.06909 -0.16339 -0.15133 0.04772
|
|
12 8PX -0.15583 -0.42978 -0.16315 -0.62822 -0.07681
|
|
13 8PY -0.33609 -0.24352 0.01321 -0.42806 -0.75805
|
|
14 8PZ 0.20564 -0.18317 0.27526 0.25669 -0.36628
|
|
15 9PX -0.03255 -0.14066 0.05682 -0.28662 -0.44949
|
|
16 9PY 0.18929 0.14147 0.31760 0.08079 0.28297
|
|
17 9PZ -0.00388 -0.09739 -0.07947 -0.18066 -0.58194
|
|
18 10D 0 0.00874 -0.00270 -0.00593 -0.01072 0.01129
|
|
19 10D+1 -0.00417 0.01091 0.00300 -0.00332 0.00516
|
|
20 10D-1 0.00222 -0.00672 -0.00008 0.00631 0.01282
|
|
21 10D+2 0.00725 0.00392 0.00347 0.01423 0.00354
|
|
22 10D-2 -0.00090 0.00278 -0.01146 0.00000 0.00518
|
|
23 11D 0 0.00402 -0.02260 0.04731 0.06751 -0.06878
|
|
24 11D+1 0.04517 -0.06706 0.01625 0.01262 -0.05431
|
|
25 11D-1 -0.02491 0.03265 0.02949 0.00145 -0.04127
|
|
26 11D+2 -0.00751 -0.01154 -0.02004 -0.06565 0.00963
|
|
27 11D-2 -0.03622 0.00382 0.04166 -0.02365 -0.04697
|
|
28 12D 0 0.36631 -0.00889 -0.24454 0.20148 0.02521
|
|
29 12D+1 -0.13101 0.10250 0.14239 -0.08029 -0.06514
|
|
30 12D-1 -0.05382 -0.54898 0.20406 0.16195 0.11284
|
|
31 12D+2 0.14404 -0.05476 -0.24655 0.05339 0.36184
|
|
32 12D-2 0.09316 -0.02987 -0.05174 -0.40806 -0.20567
|
|
33 13F 0 0.00080 0.00449 0.00301 0.00019 0.00641
|
|
34 13F+1 -0.00169 0.00192 -0.00001 -0.00516 0.00348
|
|
35 13F-1 -0.00051 0.00742 -0.00139 0.00526 0.00872
|
|
36 13F+2 0.00047 0.00181 0.00357 -0.00026 -0.00337
|
|
37 13F-2 -0.00417 -0.00436 -0.00730 -0.00101 -0.00327
|
|
38 13F+3 -0.00738 -0.00158 -0.00073 -0.00031 -0.00953
|
|
39 13F-3 0.00683 -0.00086 0.00032 0.00150 0.00270
|
|
40 14F 0 -0.01455 -0.00426 -0.00824 0.05001 -0.05179
|
|
41 14F+1 0.04136 -0.02653 0.02610 0.12908 -0.10068
|
|
42 14F-1 0.01807 -0.05239 0.02492 -0.02667 -0.09610
|
|
43 14F+2 0.00289 -0.04344 -0.03893 -0.00613 0.02214
|
|
44 14F-2 0.02428 0.00756 0.10418 -0.02828 -0.04665
|
|
45 14F+3 0.05399 0.01671 -0.01242 -0.03629 0.11454
|
|
46 14F-3 -0.06885 -0.03206 0.03708 -0.05631 -0.04708
|
|
47 15G 0 0.00244 -0.00393 -0.00334 -0.00412 -0.00084
|
|
48 15G+1 0.01125 0.00517 -0.00548 0.01027 -0.00269
|
|
49 15G-1 0.00205 0.00181 0.00048 0.00511 0.00379
|
|
50 15G+2 -0.00102 0.00494 0.00077 0.00243 -0.00548
|
|
51 15G-2 -0.00428 -0.00854 0.00298 0.00738 -0.00033
|
|
52 15G+3 0.00268 0.00423 -0.00494 0.00106 0.01013
|
|
53 15G-3 -0.00107 -0.00537 0.00235 -0.00653 -0.00634
|
|
54 15G+4 -0.00480 -0.00505 -0.00642 0.00253 0.00854
|
|
55 15G-4 0.00077 -0.00327 -0.00198 -0.00803 -0.00534
|
|
56 2 O 1S -0.00126 0.00289 0.00826 -0.00267 -0.01202
|
|
57 2S -0.00675 -0.00844 -0.01148 0.00667 0.02248
|
|
58 3S -0.10135 -0.08362 0.03634 0.04571 0.03823
|
|
59 4S 0.59332 0.38510 -0.42844 -0.13607 0.07675
|
|
60 5S -0.31675 1.07648 0.19677 -1.13400 -1.71694
|
|
61 6PX 0.00302 0.00931 0.01885 -0.02292 0.00788
|
|
62 6PY -0.03273 -0.00434 -0.00978 -0.01292 -0.03340
|
|
63 6PZ -0.03642 -0.03269 0.03443 -0.02171 0.01836
|
|
64 7PX -0.10284 0.02887 0.13322 -0.13434 0.06612
|
|
65 7PY -0.18784 0.01947 0.00699 -0.10444 -0.22445
|
|
66 7PZ -0.12682 -0.06909 0.16339 -0.15133 0.04772
|
|
67 8PX 0.15583 -0.42978 -0.16315 0.62822 0.07681
|
|
68 8PY 0.33609 -0.24352 0.01321 0.42806 0.75805
|
|
69 8PZ 0.20564 0.18317 -0.27526 0.25669 -0.36628
|
|
70 9PX 0.03255 -0.14066 0.05682 0.28662 0.44949
|
|
71 9PY -0.18929 0.14147 0.31760 -0.08079 -0.28297
|
|
72 9PZ -0.00388 0.09739 0.07947 -0.18066 -0.58194
|
|
73 10D 0 0.00874 0.00270 0.00593 -0.01072 0.01129
|
|
74 10D+1 0.00417 0.01091 0.00300 0.00332 -0.00516
|
|
75 10D-1 -0.00222 -0.00672 -0.00008 -0.00631 -0.01282
|
|
76 10D+2 0.00725 -0.00392 -0.00347 0.01423 0.00354
|
|
77 10D-2 -0.00090 -0.00278 0.01146 0.00000 0.00518
|
|
78 11D 0 0.00402 0.02260 -0.04731 0.06751 -0.06878
|
|
79 11D+1 -0.04517 -0.06706 0.01625 -0.01262 0.05431
|
|
80 11D-1 0.02491 0.03265 0.02949 -0.00145 0.04127
|
|
81 11D+2 -0.00751 0.01154 0.02004 -0.06565 0.00963
|
|
82 11D-2 -0.03622 -0.00382 -0.04166 -0.02365 -0.04697
|
|
83 12D 0 0.36631 0.00889 0.24454 0.20148 0.02521
|
|
84 12D+1 0.13101 0.10250 0.14239 0.08029 0.06514
|
|
85 12D-1 0.05382 -0.54898 0.20406 -0.16195 -0.11284
|
|
86 12D+2 0.14404 0.05476 0.24655 0.05339 0.36184
|
|
87 12D-2 0.09316 0.02987 0.05174 -0.40806 -0.20567
|
|
88 13F 0 0.00080 -0.00449 -0.00301 0.00019 0.00641
|
|
89 13F+1 0.00169 0.00192 -0.00001 0.00516 -0.00348
|
|
90 13F-1 0.00051 0.00742 -0.00139 -0.00526 -0.00872
|
|
91 13F+2 0.00047 -0.00181 -0.00357 -0.00026 -0.00337
|
|
92 13F-2 -0.00417 0.00436 0.00730 -0.00101 -0.00327
|
|
93 13F+3 0.00738 -0.00158 -0.00073 0.00031 0.00953
|
|
94 13F-3 -0.00683 -0.00086 0.00032 -0.00150 -0.00270
|
|
95 14F 0 -0.01455 0.00426 0.00824 0.05001 -0.05179
|
|
96 14F+1 -0.04136 -0.02653 0.02610 -0.12908 0.10068
|
|
97 14F-1 -0.01807 -0.05239 0.02492 0.02667 0.09610
|
|
98 14F+2 0.00289 0.04344 0.03893 -0.00613 0.02214
|
|
99 14F-2 0.02428 -0.00756 -0.10418 -0.02828 -0.04665
|
|
100 14F+3 -0.05399 0.01671 -0.01242 0.03629 -0.11454
|
|
101 14F-3 0.06885 -0.03206 0.03708 0.05631 0.04708
|
|
102 15G 0 0.00244 0.00393 0.00334 -0.00412 -0.00084
|
|
103 15G+1 -0.01125 0.00517 -0.00548 -0.01027 0.00269
|
|
104 15G-1 -0.00205 0.00181 0.00048 -0.00511 -0.00379
|
|
105 15G+2 -0.00102 -0.00494 -0.00077 0.00243 -0.00548
|
|
106 15G-2 -0.00428 0.00854 -0.00298 0.00738 -0.00033
|
|
107 15G+3 -0.00268 0.00423 -0.00494 -0.00106 -0.01013
|
|
108 15G-3 0.00107 -0.00537 0.00235 0.00653 0.00634
|
|
109 15G+4 -0.00480 0.00505 0.00642 0.00253 0.00854
|
|
110 15G-4 0.00077 0.00327 0.00198 -0.00803 -0.00534
|
|
111 3 H 1S 0.00027 -0.00921 0.00345 -0.00822 -0.00548
|
|
112 2S 0.02120 -0.00275 -0.01088 -0.02564 -0.46688
|
|
113 3S -0.00211 1.12782 -0.18491 1.37771 2.27672
|
|
114 4S 0.04715 -0.04320 -0.11170 0.03001 -0.02931
|
|
115 5PX 0.00534 -0.00768 0.03368 0.04554 -0.03136
|
|
116 5PY 0.05473 -0.03402 -0.03110 0.00952 0.03344
|
|
117 5PZ -0.02363 0.05292 -0.04130 -0.04631 0.07318
|
|
118 6PX -0.05951 -0.03141 -0.26373 -0.41954 0.28513
|
|
119 6PY -0.36863 0.19838 0.23433 -0.09256 -0.25144
|
|
120 6PZ 0.16760 -0.42366 0.31131 0.32309 -0.53113
|
|
121 7PX 0.17558 -0.54177 0.38457 -0.14217 -1.14242
|
|
122 7PY 0.24994 -0.07623 -0.28188 0.03588 0.04976
|
|
123 7PZ -0.19707 -0.09957 -0.14628 -0.84757 0.13776
|
|
124 8D 0 0.04643 -0.01257 -0.04878 -0.01830 0.02963
|
|
125 8D+1 -0.01283 0.02147 0.04255 -0.02358 -0.01415
|
|
126 8D-1 -0.04272 -0.07165 -0.00127 0.05419 0.04744
|
|
127 8D+2 0.04264 -0.02242 -0.03625 0.03882 0.01380
|
|
128 8D-2 0.03670 0.04875 -0.03784 -0.02082 -0.01072
|
|
129 9D 0 -0.30116 0.11069 0.44336 0.35261 -0.38090
|
|
130 9D+1 0.09149 0.01560 -0.38897 0.43433 0.18070
|
|
131 9D-1 0.29789 0.57470 0.08135 -0.44545 -0.51100
|
|
132 9D+2 -0.39413 0.34074 0.21106 -0.28303 0.12568
|
|
133 9D-2 -0.33418 -0.40367 0.40890 0.08649 -0.03813
|
|
134 10F 0 -0.00869 0.01090 -0.01346 -0.00857 0.02234
|
|
135 10F+1 -0.01703 -0.00370 -0.01592 -0.05831 0.03097
|
|
136 10F-1 0.00815 -0.00748 -0.00599 -0.01027 0.01630
|
|
137 10F+2 0.00520 -0.01675 0.01107 -0.01853 -0.02923
|
|
138 10F-2 0.01568 -0.00452 -0.01774 0.00295 0.02726
|
|
139 10F+3 0.01370 -0.02290 0.02092 0.00725 -0.03968
|
|
140 10F-3 0.02714 0.00012 -0.01516 0.02469 0.01442
|
|
141 4 H 1S 0.00027 0.00921 -0.00345 -0.00822 -0.00548
|
|
142 2S 0.02120 0.00275 0.01088 -0.02564 -0.46688
|
|
143 3S -0.00211 -1.12782 0.18491 1.37771 2.27672
|
|
144 4S 0.04715 0.04320 0.11170 0.03001 -0.02931
|
|
145 5PX -0.00534 -0.00768 0.03368 -0.04554 0.03136
|
|
146 5PY -0.05473 -0.03402 -0.03110 -0.00952 -0.03344
|
|
147 5PZ -0.02363 -0.05292 0.04130 -0.04631 0.07318
|
|
148 6PX 0.05951 -0.03141 -0.26373 0.41954 -0.28513
|
|
149 6PY 0.36863 0.19838 0.23433 0.09256 0.25144
|
|
150 6PZ 0.16760 0.42366 -0.31131 0.32309 -0.53113
|
|
151 7PX -0.17558 -0.54177 0.38457 0.14217 1.14242
|
|
152 7PY -0.24994 -0.07623 -0.28188 -0.03588 -0.04976
|
|
153 7PZ -0.19707 0.09957 0.14628 -0.84757 0.13776
|
|
154 8D 0 0.04643 0.01257 0.04878 -0.01830 0.02963
|
|
155 8D+1 0.01283 0.02147 0.04255 0.02358 0.01415
|
|
156 8D-1 0.04272 -0.07165 -0.00127 -0.05419 -0.04744
|
|
157 8D+2 0.04264 0.02242 0.03625 0.03882 0.01380
|
|
158 8D-2 0.03670 -0.04875 0.03784 -0.02082 -0.01072
|
|
159 9D 0 -0.30116 -0.11069 -0.44336 0.35261 -0.38090
|
|
160 9D+1 -0.09149 0.01560 -0.38897 -0.43433 -0.18070
|
|
161 9D-1 -0.29789 0.57470 0.08135 0.44545 0.51100
|
|
162 9D+2 -0.39413 -0.34074 -0.21106 -0.28303 0.12568
|
|
163 9D-2 -0.33418 0.40367 -0.40890 0.08649 -0.03813
|
|
164 10F 0 -0.00869 -0.01090 0.01346 -0.00857 0.02234
|
|
165 10F+1 0.01703 -0.00370 -0.01592 0.05831 -0.03097
|
|
166 10F-1 -0.00815 -0.00748 -0.00599 0.01027 -0.01630
|
|
167 10F+2 0.00520 0.01675 -0.01107 -0.01853 -0.02923
|
|
168 10F-2 0.01568 0.00452 0.01774 0.00295 0.02726
|
|
169 10F+3 -0.01370 -0.02290 0.02092 -0.00725 0.03968
|
|
170 10F-3 -0.02714 0.00012 -0.01516 -0.02469 -0.01442
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.46474 2.54277 2.55413 2.59289 2.60930
|
|
1 1 O 1S -0.00331 0.00408 -0.01282 -0.00490 -0.01189
|
|
2 2S 0.00558 -0.00358 0.01986 0.00533 0.03422
|
|
3 3S 0.07420 -0.00065 0.02383 0.02234 0.21637
|
|
4 4S -0.69584 0.20113 -0.55537 -0.79638 -1.32602
|
|
5 5S -1.19853 0.02822 -0.95288 -0.77531 -1.14989
|
|
6 6PX 0.05163 -0.03191 0.07439 -0.01629 0.06160
|
|
7 6PY 0.00498 -0.00598 0.05840 0.07623 -0.07803
|
|
8 6PZ -0.02588 0.03001 -0.05457 0.06536 0.01841
|
|
9 7PX 0.19032 -0.11083 0.16273 -0.25904 0.08577
|
|
10 7PY 0.08909 -0.09236 0.17330 0.26904 -0.37239
|
|
11 7PZ -0.23430 0.12666 -0.41454 0.21909 0.01033
|
|
12 8PX -0.82346 0.10631 -0.45702 0.02091 -0.49675
|
|
13 8PY -0.71789 0.51371 -0.03586 -0.21112 -0.15215
|
|
14 8PZ 0.30315 0.31762 0.19356 -0.33169 -0.55109
|
|
15 9PX -0.33398 -0.24549 0.36004 -0.75357 -0.04115
|
|
16 9PY -0.41560 0.39368 0.62419 -0.11830 -0.65445
|
|
17 9PZ -0.38117 0.70856 -0.50744 0.18034 -0.07957
|
|
18 10D 0 -0.01525 -0.00991 0.00520 -0.00303 0.00203
|
|
19 10D+1 -0.00125 -0.00759 0.00477 -0.00406 0.00294
|
|
20 10D-1 0.01012 -0.01447 0.00401 -0.00173 0.00284
|
|
21 10D+2 0.00276 0.01076 0.00602 -0.00443 0.00147
|
|
22 10D-2 0.01028 0.00127 -0.01332 0.00743 0.01041
|
|
23 11D 0 0.07283 0.03955 -0.04254 0.02084 0.00627
|
|
24 11D+1 -0.03415 0.05073 -0.09951 -0.06152 -0.09301
|
|
25 11D-1 -0.04381 0.06187 -0.01317 -0.04327 -0.04240
|
|
26 11D+2 -0.04726 -0.03826 -0.09345 -0.05652 -0.06275
|
|
27 11D-2 -0.06524 0.03079 0.03938 -0.05882 -0.05911
|
|
28 12D 0 0.06805 0.45224 -0.19768 0.11833 -0.05125
|
|
29 12D+1 0.08948 0.10182 0.17951 0.22767 0.06447
|
|
30 12D-1 -0.22896 -0.13642 0.34237 0.06030 -0.36595
|
|
31 12D+2 -0.03197 0.08898 0.30578 -0.16486 0.33776
|
|
32 12D-2 -0.37890 0.23213 0.23668 0.43442 -0.43613
|
|
33 13F 0 0.00180 -0.00480 0.00294 0.00155 0.00602
|
|
34 13F+1 -0.00713 -0.00778 0.00218 -0.00968 -0.00076
|
|
35 13F-1 0.00319 0.00239 0.00767 0.00221 -0.00854
|
|
36 13F+2 -0.00693 0.00343 -0.00732 -0.00563 -0.01298
|
|
37 13F-2 0.00213 -0.00427 -0.00686 -0.00340 0.01006
|
|
38 13F+3 -0.00082 0.00428 -0.00616 -0.00589 -0.00336
|
|
39 13F-3 0.00478 -0.00321 -0.00469 0.00285 -0.00824
|
|
40 14F 0 0.02999 0.06442 -0.05227 -0.00672 -0.02794
|
|
41 14F+1 0.14854 0.15368 -0.06212 0.11341 -0.02282
|
|
42 14F-1 -0.02615 0.01428 -0.05457 -0.01518 0.06495
|
|
43 14F+2 0.06747 -0.03322 0.01948 0.06100 0.10306
|
|
44 14F-2 -0.10003 0.09386 0.12079 0.03156 -0.16651
|
|
45 14F+3 0.02662 -0.11846 0.03513 0.04138 0.04608
|
|
46 14F-3 -0.15786 0.05368 0.09797 -0.03481 0.01867
|
|
47 15G 0 -0.00737 -0.00484 -0.00696 -0.00956 0.00232
|
|
48 15G+1 0.00891 0.01393 -0.00977 -0.00399 -0.00829
|
|
49 15G-1 0.00378 0.00229 -0.00509 0.00089 0.00099
|
|
50 15G+2 0.01211 0.00573 -0.00051 0.00728 0.00784
|
|
51 15G-2 -0.00281 0.00521 0.00553 0.00223 -0.00689
|
|
52 15G+3 0.01157 -0.00327 0.00688 0.00568 0.01285
|
|
53 15G-3 -0.01416 0.00708 0.01550 0.01439 -0.00703
|
|
54 15G+4 0.00429 -0.00591 0.00251 -0.00336 0.02053
|
|
55 15G-4 -0.00914 -0.00094 0.00887 0.00060 -0.00093
|
|
56 2 O 1S 0.00331 -0.00408 -0.01282 -0.00490 -0.01189
|
|
57 2S -0.00558 0.00358 0.01986 0.00533 0.03422
|
|
58 3S -0.07420 0.00065 0.02383 0.02234 0.21637
|
|
59 4S 0.69584 -0.20113 -0.55537 -0.79638 -1.32602
|
|
60 5S 1.19853 -0.02822 -0.95288 -0.77531 -1.14989
|
|
61 6PX 0.05163 -0.03191 -0.07439 0.01629 -0.06160
|
|
62 6PY 0.00498 -0.00598 -0.05840 -0.07623 0.07803
|
|
63 6PZ 0.02588 -0.03001 -0.05457 0.06536 0.01841
|
|
64 7PX 0.19032 -0.11083 -0.16273 0.25904 -0.08577
|
|
65 7PY 0.08909 -0.09236 -0.17330 -0.26904 0.37239
|
|
66 7PZ 0.23430 -0.12666 -0.41454 0.21909 0.01033
|
|
67 8PX -0.82346 0.10631 0.45702 -0.02091 0.49675
|
|
68 8PY -0.71789 0.51371 0.03586 0.21112 0.15215
|
|
69 8PZ -0.30315 -0.31762 0.19356 -0.33169 -0.55109
|
|
70 9PX -0.33398 -0.24549 -0.36004 0.75357 0.04115
|
|
71 9PY -0.41560 0.39368 -0.62419 0.11830 0.65445
|
|
72 9PZ 0.38117 -0.70856 -0.50744 0.18034 -0.07957
|
|
73 10D 0 0.01525 0.00991 0.00520 -0.00303 0.00203
|
|
74 10D+1 -0.00125 -0.00759 -0.00477 0.00406 -0.00294
|
|
75 10D-1 0.01012 -0.01447 -0.00401 0.00173 -0.00284
|
|
76 10D+2 -0.00276 -0.01076 0.00602 -0.00443 0.00147
|
|
77 10D-2 -0.01028 -0.00127 -0.01332 0.00743 0.01041
|
|
78 11D 0 -0.07283 -0.03955 -0.04254 0.02084 0.00627
|
|
79 11D+1 -0.03415 0.05073 0.09951 0.06152 0.09301
|
|
80 11D-1 -0.04381 0.06187 0.01317 0.04327 0.04240
|
|
81 11D+2 0.04726 0.03826 -0.09345 -0.05652 -0.06275
|
|
82 11D-2 0.06524 -0.03079 0.03938 -0.05882 -0.05911
|
|
83 12D 0 -0.06805 -0.45224 -0.19768 0.11833 -0.05125
|
|
84 12D+1 0.08948 0.10182 -0.17951 -0.22767 -0.06447
|
|
85 12D-1 -0.22896 -0.13642 -0.34237 -0.06030 0.36595
|
|
86 12D+2 0.03197 -0.08898 0.30578 -0.16486 0.33776
|
|
87 12D-2 0.37890 -0.23213 0.23668 0.43442 -0.43613
|
|
88 13F 0 -0.00180 0.00480 0.00294 0.00155 0.00602
|
|
89 13F+1 -0.00713 -0.00778 -0.00218 0.00968 0.00076
|
|
90 13F-1 0.00319 0.00239 -0.00767 -0.00221 0.00854
|
|
91 13F+2 0.00693 -0.00343 -0.00732 -0.00563 -0.01298
|
|
92 13F-2 -0.00213 0.00427 -0.00686 -0.00340 0.01006
|
|
93 13F+3 -0.00082 0.00428 0.00616 0.00589 0.00336
|
|
94 13F-3 0.00478 -0.00321 0.00469 -0.00285 0.00824
|
|
95 14F 0 -0.02999 -0.06442 -0.05227 -0.00672 -0.02794
|
|
96 14F+1 0.14854 0.15368 0.06212 -0.11341 0.02282
|
|
97 14F-1 -0.02615 0.01428 0.05457 0.01518 -0.06495
|
|
98 14F+2 -0.06747 0.03322 0.01948 0.06100 0.10306
|
|
99 14F-2 0.10003 -0.09386 0.12079 0.03156 -0.16651
|
|
100 14F+3 0.02662 -0.11846 -0.03513 -0.04138 -0.04608
|
|
101 14F-3 -0.15786 0.05368 -0.09797 0.03481 -0.01867
|
|
102 15G 0 0.00737 0.00484 -0.00696 -0.00956 0.00232
|
|
103 15G+1 0.00891 0.01393 0.00977 0.00399 0.00829
|
|
104 15G-1 0.00378 0.00229 0.00509 -0.00089 -0.00099
|
|
105 15G+2 -0.01211 -0.00573 -0.00051 0.00728 0.00784
|
|
106 15G-2 0.00281 -0.00521 0.00553 0.00223 -0.00689
|
|
107 15G+3 0.01157 -0.00327 -0.00688 -0.00568 -0.01285
|
|
108 15G-3 -0.01416 0.00708 -0.01550 -0.01439 0.00703
|
|
109 15G+4 -0.00429 0.00591 0.00251 -0.00336 0.02053
|
|
110 15G-4 0.00914 0.00094 0.00887 0.00060 -0.00093
|
|
111 3 H 1S -0.01314 0.00647 -0.00393 -0.01008 -0.01458
|
|
112 2S -0.05270 -0.15235 -0.57349 -0.24932 -0.08996
|
|
113 3S 1.83327 -0.46600 1.46723 1.18087 1.64314
|
|
114 4S 0.08771 0.00141 0.14237 0.15551 0.20208
|
|
115 5PX 0.03780 0.03311 0.00470 -0.01780 0.02188
|
|
116 5PY 0.02945 -0.05686 -0.03268 0.06933 -0.01362
|
|
117 5PZ -0.04900 -0.02873 0.00562 -0.01823 -0.00977
|
|
118 6PX -0.27338 -0.28499 0.27592 0.42546 0.00856
|
|
119 6PY -0.28386 0.47123 0.39041 -0.46950 0.10246
|
|
120 6PZ 0.41494 0.24616 0.15577 0.34222 0.18819
|
|
121 7PX -0.60591 0.91338 -1.13248 -0.78091 -1.35582
|
|
122 7PY 0.66084 -0.65131 -1.16618 0.16340 0.47695
|
|
123 7PZ -1.17133 -0.49189 -0.27610 -0.99170 -0.80407
|
|
124 8D 0 -0.01212 -0.01931 0.04225 -0.02968 0.02097
|
|
125 8D+1 -0.02768 -0.02468 -0.03191 -0.04579 -0.05379
|
|
126 8D-1 -0.00017 -0.02235 -0.01859 -0.03522 0.02021
|
|
127 8D+2 -0.01770 0.05693 -0.03081 -0.03231 -0.03824
|
|
128 8D-2 0.03811 0.01272 -0.06088 -0.02694 0.04669
|
|
129 9D 0 0.34581 0.38109 -0.44317 0.32052 -0.26300
|
|
130 9D+1 0.58442 0.22215 0.32001 0.50148 0.73305
|
|
131 9D-1 -0.09666 0.31407 0.27346 0.31596 -0.28003
|
|
132 9D+2 0.28701 -0.75665 0.30578 0.28897 0.65913
|
|
133 9D-2 -0.60897 -0.04095 0.66732 0.23733 -0.51535
|
|
134 10F 0 -0.00872 -0.01236 0.02892 0.01760 0.02647
|
|
135 10F+1 -0.07049 -0.03965 -0.00035 -0.02210 -0.00724
|
|
136 10F-1 -0.01232 -0.01661 -0.00378 -0.00202 -0.00021
|
|
137 10F+2 -0.05449 0.02390 -0.02430 -0.03014 -0.05396
|
|
138 10F-2 0.03287 -0.02995 -0.03923 -0.00153 0.00769
|
|
139 10F+3 -0.02505 0.03988 -0.00086 -0.01910 -0.04755
|
|
140 10F-3 0.03631 -0.00860 -0.03266 -0.00047 -0.00209
|
|
141 4 H 1S 0.01314 -0.00647 -0.00393 -0.01008 -0.01458
|
|
142 2S 0.05270 0.15235 -0.57349 -0.24932 -0.08996
|
|
143 3S -1.83327 0.46600 1.46723 1.18087 1.64314
|
|
144 4S -0.08771 -0.00141 0.14237 0.15551 0.20208
|
|
145 5PX 0.03780 0.03311 -0.00470 0.01780 -0.02188
|
|
146 5PY 0.02945 -0.05686 0.03268 -0.06933 0.01362
|
|
147 5PZ 0.04900 0.02873 0.00562 -0.01823 -0.00977
|
|
148 6PX -0.27338 -0.28499 -0.27592 -0.42546 -0.00856
|
|
149 6PY -0.28386 0.47123 -0.39041 0.46950 -0.10246
|
|
150 6PZ -0.41494 -0.24616 0.15577 0.34222 0.18819
|
|
151 7PX -0.60591 0.91338 1.13248 0.78091 1.35582
|
|
152 7PY 0.66084 -0.65131 1.16618 -0.16340 -0.47695
|
|
153 7PZ 1.17133 0.49189 -0.27610 -0.99170 -0.80407
|
|
154 8D 0 0.01212 0.01931 0.04225 -0.02968 0.02097
|
|
155 8D+1 -0.02768 -0.02468 0.03191 0.04579 0.05379
|
|
156 8D-1 -0.00017 -0.02235 0.01859 0.03522 -0.02021
|
|
157 8D+2 0.01770 -0.05693 -0.03081 -0.03231 -0.03824
|
|
158 8D-2 -0.03811 -0.01272 -0.06088 -0.02694 0.04669
|
|
159 9D 0 -0.34581 -0.38109 -0.44317 0.32052 -0.26300
|
|
160 9D+1 0.58442 0.22215 -0.32001 -0.50148 -0.73305
|
|
161 9D-1 -0.09666 0.31407 -0.27346 -0.31596 0.28003
|
|
162 9D+2 -0.28701 0.75665 0.30578 0.28897 0.65913
|
|
163 9D-2 0.60897 0.04095 0.66732 0.23733 -0.51535
|
|
164 10F 0 0.00872 0.01236 0.02892 0.01760 0.02647
|
|
165 10F+1 -0.07049 -0.03965 0.00035 0.02210 0.00724
|
|
166 10F-1 -0.01232 -0.01661 0.00378 0.00202 0.00021
|
|
167 10F+2 0.05449 -0.02390 -0.02430 -0.03014 -0.05396
|
|
168 10F-2 -0.03287 0.02995 -0.03923 -0.00153 0.00769
|
|
169 10F+3 -0.02505 0.03988 0.00086 0.01910 0.04755
|
|
170 10F-3 0.03631 -0.00860 0.03266 0.00047 0.00209
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 2.66602 2.74930 2.77831 2.83975 2.92345
|
|
1 1 O 1S -0.01629 -0.00637 -0.00640 -0.01260 -0.00428
|
|
2 2S 0.03557 0.01822 0.00783 0.02522 0.01011
|
|
3 3S 0.16523 0.19839 0.00581 -0.01426 -0.00134
|
|
4 4S -1.38118 -1.57322 -0.18119 -0.13052 0.22781
|
|
5 5S -0.42536 -3.01681 -2.19949 1.76189 1.06706
|
|
6 6PX -0.00717 0.07754 0.00098 -0.00259 -0.06893
|
|
7 6PY 0.00947 -0.01403 -0.00608 0.02826 0.00041
|
|
8 6PZ 0.08339 0.02634 0.08056 -0.02803 0.05987
|
|
9 7PX -0.21026 0.20252 -0.02720 -0.18290 -0.47993
|
|
10 7PY 0.02282 -0.12585 -0.03300 0.01426 0.08057
|
|
11 7PZ 0.23155 0.03514 0.35388 -0.13549 0.45084
|
|
12 8PX -0.49469 -0.89925 -0.66854 0.93070 1.32239
|
|
13 8PY -0.07326 0.04944 -0.19272 0.76490 -0.37061
|
|
14 8PZ -0.32802 -0.89482 -0.46831 0.08508 -0.99314
|
|
15 9PX -0.43750 -0.38117 -0.22882 0.04131 0.08066
|
|
16 9PY -0.39895 0.13870 0.33726 -0.24747 -0.10130
|
|
17 9PZ 0.09134 -0.22575 -0.09946 -0.04602 0.36605
|
|
18 10D 0 -0.00567 0.00464 0.00193 0.00404 0.00691
|
|
19 10D+1 0.00029 0.01127 0.00378 -0.01130 0.00230
|
|
20 10D-1 0.00228 -0.00458 -0.00119 -0.01433 0.00769
|
|
21 10D+2 0.00310 0.00210 0.01472 -0.00220 -0.00997
|
|
22 10D-2 0.00037 0.00076 -0.01616 -0.00138 0.00330
|
|
23 11D 0 0.01105 0.01916 -0.01631 -0.00950 0.02748
|
|
24 11D+1 -0.09079 -0.14647 -0.08017 0.03992 0.04384
|
|
25 11D-1 -0.02545 0.00475 -0.00782 0.01104 0.00291
|
|
26 11D+2 -0.06994 -0.10801 -0.08639 -0.00764 0.00623
|
|
27 11D-2 -0.05317 -0.05112 0.02806 -0.04774 0.00902
|
|
28 12D 0 0.27281 -0.20361 0.65853 -0.69978 -0.63410
|
|
29 12D+1 0.36358 -0.06362 0.25667 -0.06302 -0.05099
|
|
30 12D-1 0.51710 -0.55697 0.12419 0.42983 -0.11447
|
|
31 12D+2 -0.40284 0.77505 -0.00010 0.05087 0.32851
|
|
32 12D-2 0.16276 -0.16732 -0.64873 1.13303 -0.05269
|
|
33 13F 0 0.00786 0.01141 0.00156 -0.00316 0.00791
|
|
34 13F+1 -0.00913 -0.00007 -0.01186 0.00380 -0.01009
|
|
35 13F-1 -0.00354 0.00241 -0.00084 -0.00416 0.00143
|
|
36 13F+2 -0.00761 -0.01141 -0.00618 -0.00547 0.01052
|
|
37 13F-2 -0.00865 -0.01669 -0.00630 0.00517 0.00042
|
|
38 13F+3 -0.00393 -0.01422 -0.00455 0.00965 -0.00155
|
|
39 13F-3 -0.00477 0.00235 -0.00104 -0.01785 0.00613
|
|
40 14F 0 -0.04405 -0.07465 0.00315 -0.02379 -0.11709
|
|
41 14F+1 0.12829 -0.08820 0.15279 -0.09312 0.01974
|
|
42 14F-1 0.04884 -0.05309 0.03855 0.05058 -0.04573
|
|
43 14F+2 0.02373 0.05113 -0.00003 0.05932 -0.07729
|
|
44 14F-2 0.09088 0.10805 0.08797 0.05336 -0.02334
|
|
45 14F+3 -0.02272 0.10424 0.00568 -0.14727 0.08128
|
|
46 14F-3 0.04602 -0.02866 0.01747 0.28696 -0.05734
|
|
47 15G 0 -0.01415 0.00107 -0.00710 0.00414 0.00983
|
|
48 15G+1 0.00608 -0.01373 0.01463 -0.02257 -0.02355
|
|
49 15G-1 -0.00174 0.00211 0.00483 -0.01446 -0.00015
|
|
50 15G+2 0.01675 -0.00946 0.01218 -0.00662 -0.01502
|
|
51 15G-2 0.01636 -0.00752 0.00684 0.00859 -0.01560
|
|
52 15G+3 0.00319 0.02019 -0.00090 -0.00976 0.01194
|
|
53 15G-3 0.01212 -0.00335 -0.00082 0.03411 -0.00390
|
|
54 15G+4 -0.00488 0.00405 -0.00108 0.00077 0.01406
|
|
55 15G-4 0.00695 0.00413 -0.00259 0.03345 0.00263
|
|
56 2 O 1S 0.01629 0.00637 -0.00640 0.01260 0.00428
|
|
57 2S -0.03557 -0.01822 0.00783 -0.02522 -0.01011
|
|
58 3S -0.16523 -0.19839 0.00581 0.01426 0.00134
|
|
59 4S 1.38118 1.57322 -0.18119 0.13052 -0.22781
|
|
60 5S 0.42536 3.01681 -2.19949 -1.76189 -1.06706
|
|
61 6PX -0.00717 0.07754 -0.00098 -0.00259 -0.06893
|
|
62 6PY 0.00947 -0.01403 0.00608 0.02826 0.00041
|
|
63 6PZ -0.08339 -0.02634 0.08056 0.02803 -0.05987
|
|
64 7PX -0.21026 0.20252 0.02720 -0.18290 -0.47993
|
|
65 7PY 0.02282 -0.12585 0.03300 0.01426 0.08057
|
|
66 7PZ -0.23155 -0.03514 0.35388 0.13549 -0.45084
|
|
67 8PX -0.49469 -0.89925 0.66854 0.93070 1.32239
|
|
68 8PY -0.07326 0.04944 0.19272 0.76490 -0.37061
|
|
69 8PZ 0.32802 0.89482 -0.46831 -0.08508 0.99314
|
|
70 9PX -0.43750 -0.38117 0.22882 0.04131 0.08066
|
|
71 9PY -0.39895 0.13870 -0.33726 -0.24747 -0.10130
|
|
72 9PZ -0.09134 0.22575 -0.09946 0.04602 -0.36605
|
|
73 10D 0 0.00567 -0.00464 0.00193 -0.00404 -0.00691
|
|
74 10D+1 0.00029 0.01127 -0.00378 -0.01130 0.00230
|
|
75 10D-1 0.00228 -0.00458 0.00119 -0.01433 0.00769
|
|
76 10D+2 -0.00310 -0.00210 0.01472 0.00220 0.00997
|
|
77 10D-2 -0.00037 -0.00076 -0.01616 0.00138 -0.00330
|
|
78 11D 0 -0.01105 -0.01916 -0.01631 0.00950 -0.02748
|
|
79 11D+1 -0.09079 -0.14647 0.08017 0.03992 0.04384
|
|
80 11D-1 -0.02545 0.00475 0.00782 0.01104 0.00291
|
|
81 11D+2 0.06994 0.10801 -0.08639 0.00764 -0.00623
|
|
82 11D-2 0.05317 0.05112 0.02806 0.04774 -0.00902
|
|
83 12D 0 -0.27281 0.20361 0.65853 0.69978 0.63410
|
|
84 12D+1 0.36358 -0.06362 -0.25667 -0.06302 -0.05099
|
|
85 12D-1 0.51710 -0.55697 -0.12419 0.42983 -0.11447
|
|
86 12D+2 0.40284 -0.77505 -0.00010 -0.05087 -0.32851
|
|
87 12D-2 -0.16276 0.16732 -0.64873 -1.13303 0.05269
|
|
88 13F 0 -0.00786 -0.01141 0.00156 0.00316 -0.00791
|
|
89 13F+1 -0.00913 -0.00007 0.01186 0.00380 -0.01009
|
|
90 13F-1 -0.00354 0.00241 0.00084 -0.00416 0.00143
|
|
91 13F+2 0.00761 0.01141 -0.00618 0.00547 -0.01052
|
|
92 13F-2 0.00865 0.01669 -0.00630 -0.00517 -0.00042
|
|
93 13F+3 -0.00393 -0.01422 0.00455 0.00965 -0.00155
|
|
94 13F-3 -0.00477 0.00235 0.00104 -0.01785 0.00613
|
|
95 14F 0 0.04405 0.07465 0.00315 0.02379 0.11709
|
|
96 14F+1 0.12829 -0.08820 -0.15279 -0.09312 0.01974
|
|
97 14F-1 0.04884 -0.05309 -0.03855 0.05058 -0.04573
|
|
98 14F+2 -0.02373 -0.05113 -0.00003 -0.05932 0.07729
|
|
99 14F-2 -0.09088 -0.10805 0.08797 -0.05336 0.02334
|
|
100 14F+3 -0.02272 0.10424 -0.00568 -0.14727 0.08128
|
|
101 14F-3 0.04602 -0.02866 -0.01747 0.28696 -0.05734
|
|
102 15G 0 0.01415 -0.00107 -0.00710 -0.00414 -0.00983
|
|
103 15G+1 0.00608 -0.01373 -0.01463 -0.02257 -0.02355
|
|
104 15G-1 -0.00174 0.00211 -0.00483 -0.01446 -0.00015
|
|
105 15G+2 -0.01675 0.00946 0.01218 0.00662 0.01502
|
|
106 15G-2 -0.01636 0.00752 0.00684 -0.00859 0.01560
|
|
107 15G+3 0.00319 0.02019 0.00090 -0.00976 0.01194
|
|
108 15G-3 0.01212 -0.00335 0.00082 0.03411 -0.00390
|
|
109 15G+4 0.00488 -0.00405 -0.00108 -0.00077 -0.01406
|
|
110 15G-4 -0.00695 -0.00413 -0.00259 -0.03345 -0.00263
|
|
111 3 H 1S -0.01444 -0.02880 -0.01487 0.00585 0.01638
|
|
112 2S -0.30989 -0.40397 -0.40667 -0.70530 -0.07563
|
|
113 3S 1.70251 3.15586 2.57964 -0.55968 -0.95435
|
|
114 4S 0.42071 0.41464 0.15088 0.22066 -0.05026
|
|
115 5PX -0.02758 0.03684 -0.00936 -0.00575 0.04662
|
|
116 5PY 0.03031 -0.08504 -0.08576 0.06787 0.00457
|
|
117 5PZ 0.03611 -0.01636 0.04356 -0.07329 -0.05929
|
|
118 6PX 0.52771 -0.07075 0.16539 0.39106 -0.33929
|
|
119 6PY -0.15659 0.73441 0.72649 -0.43687 -0.00461
|
|
120 6PZ -0.07216 0.29343 -0.30941 0.81304 0.53080
|
|
121 7PX -1.12090 -2.12751 -0.92580 -0.14587 0.23452
|
|
122 7PY -0.44788 -0.60694 -0.96579 -0.91980 0.35748
|
|
123 7PZ -1.21913 -0.96055 -1.11127 0.18388 0.52497
|
|
124 8D 0 -0.05020 0.04361 -0.00696 0.04075 0.01626
|
|
125 8D+1 -0.06501 -0.03594 -0.04157 -0.01922 0.01095
|
|
126 8D-1 -0.01158 0.01046 -0.00691 -0.06325 0.00865
|
|
127 8D+2 -0.02337 -0.03548 0.05180 -0.01968 -0.02977
|
|
128 8D-2 -0.03676 0.00646 -0.00382 -0.04377 0.00863
|
|
129 9D 0 0.62313 -0.65343 0.27052 -0.62919 -0.47401
|
|
130 9D+1 0.82113 0.57647 0.67502 -0.28688 -0.37581
|
|
131 9D-1 0.25668 -0.12464 0.16224 0.82551 -0.26725
|
|
132 9D+2 0.17572 0.73123 -0.48436 -0.09150 0.49548
|
|
133 9D-2 0.49413 0.03557 0.05835 0.81090 -0.23434
|
|
134 10F 0 0.01794 0.04036 0.00201 0.01233 0.00981
|
|
135 10F+1 -0.03933 0.01273 -0.03320 0.04562 0.07240
|
|
136 10F-1 -0.00741 0.00277 -0.01575 0.00278 0.02651
|
|
137 10F+2 -0.03748 -0.05215 -0.02777 0.02756 -0.00780
|
|
138 10F-2 -0.04053 -0.01755 -0.02234 -0.05955 0.03094
|
|
139 10F+3 -0.00247 -0.04969 0.00879 0.03295 -0.02198
|
|
140 10F-3 -0.01993 -0.03442 -0.02002 -0.04834 0.00695
|
|
141 4 H 1S 0.01444 0.02880 -0.01487 -0.00585 -0.01638
|
|
142 2S 0.30989 0.40397 -0.40667 0.70530 0.07563
|
|
143 3S -1.70251 -3.15586 2.57964 0.55968 0.95435
|
|
144 4S -0.42071 -0.41464 0.15088 -0.22066 0.05026
|
|
145 5PX -0.02758 0.03684 0.00936 -0.00575 0.04662
|
|
146 5PY 0.03031 -0.08504 0.08576 0.06787 0.00457
|
|
147 5PZ -0.03611 0.01636 0.04356 0.07329 0.05929
|
|
148 6PX 0.52771 -0.07075 -0.16539 0.39106 -0.33929
|
|
149 6PY -0.15659 0.73441 -0.72649 -0.43687 -0.00461
|
|
150 6PZ 0.07216 -0.29343 -0.30941 -0.81304 -0.53080
|
|
151 7PX -1.12090 -2.12751 0.92580 -0.14587 0.23452
|
|
152 7PY -0.44788 -0.60694 0.96579 -0.91980 0.35748
|
|
153 7PZ 1.21913 0.96055 -1.11127 -0.18388 -0.52497
|
|
154 8D 0 0.05020 -0.04361 -0.00696 -0.04075 -0.01626
|
|
155 8D+1 -0.06501 -0.03594 0.04157 -0.01922 0.01095
|
|
156 8D-1 -0.01158 0.01046 0.00691 -0.06325 0.00865
|
|
157 8D+2 0.02337 0.03548 0.05180 0.01968 0.02977
|
|
158 8D-2 0.03676 -0.00646 -0.00382 0.04377 -0.00863
|
|
159 9D 0 -0.62313 0.65343 0.27052 0.62919 0.47401
|
|
160 9D+1 0.82113 0.57647 -0.67502 -0.28688 -0.37581
|
|
161 9D-1 0.25668 -0.12464 -0.16224 0.82551 -0.26725
|
|
162 9D+2 -0.17572 -0.73123 -0.48436 0.09150 -0.49548
|
|
163 9D-2 -0.49413 -0.03557 0.05835 -0.81090 0.23434
|
|
164 10F 0 -0.01794 -0.04036 0.00201 -0.01233 -0.00981
|
|
165 10F+1 -0.03933 0.01273 0.03320 0.04562 0.07240
|
|
166 10F-1 -0.00741 0.00277 0.01575 0.00278 0.02651
|
|
167 10F+2 0.03748 0.05215 -0.02777 -0.02756 0.00780
|
|
168 10F-2 0.04053 0.01755 -0.02234 0.05955 -0.03094
|
|
169 10F+3 -0.00247 -0.04969 -0.00879 0.03295 -0.02198
|
|
170 10F-3 -0.01993 -0.03442 0.02002 -0.04834 0.00695
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 3.01213 3.08602 3.13029 3.23163 3.32929
|
|
1 1 O 1S 0.00730 -0.01566 -0.03296 0.03147 0.03079
|
|
2 2S -0.01475 0.07097 0.06625 -0.08001 -0.05350
|
|
3 3S 0.03148 0.61168 -0.14022 -0.10968 0.32963
|
|
4 4S -0.26843 -2.08838 1.62159 -0.62416 -2.97911
|
|
5 5S -2.09861 -3.48312 5.42205 -3.37086 -4.34731
|
|
6 6PX -0.00109 0.01626 -0.05895 0.07006 -0.03062
|
|
7 6PY 0.01468 -0.08775 0.01020 0.04643 -0.00394
|
|
8 6PZ 0.05831 0.01930 -0.04358 0.02582 -0.01518
|
|
9 7PX -0.04765 0.21415 -0.48101 0.57013 -0.09051
|
|
10 7PY 0.10036 -0.42926 0.13798 0.26125 0.15484
|
|
11 7PZ 0.51075 0.09713 -0.42575 0.14390 0.01757
|
|
12 8PX -0.02563 -2.27283 2.89610 -2.25501 -2.51028
|
|
13 8PY -0.35532 1.06024 -0.05171 -0.90749 -1.12635
|
|
14 8PZ -1.93979 -1.25094 2.23696 -0.81801 -1.88474
|
|
15 9PX -0.46449 -1.10917 1.27627 -0.80112 -1.28853
|
|
16 9PY 0.00275 -0.03961 -0.09771 -0.15569 -0.23817
|
|
17 9PZ -0.54101 -0.78354 0.73664 -0.60451 -0.82297
|
|
18 10D 0 0.01277 -0.00623 0.00056 -0.00164 -0.00948
|
|
19 10D+1 0.01206 0.02809 -0.02945 0.01354 0.03556
|
|
20 10D-1 -0.00602 -0.00372 -0.00569 -0.00834 0.00975
|
|
21 10D+2 0.00052 0.00709 -0.02426 0.01540 0.01954
|
|
22 10D-2 -0.00208 -0.00345 0.00369 0.01285 0.01310
|
|
23 11D 0 0.00847 0.11831 -0.03756 -0.06042 0.09977
|
|
24 11D+1 -0.04174 -0.11847 0.15071 -0.09694 -0.15448
|
|
25 11D-1 0.11156 0.01935 0.06896 0.15730 -0.05702
|
|
26 11D+2 -0.04853 0.12874 0.08400 -0.11805 0.02906
|
|
27 11D-2 -0.02840 -0.09967 -0.07371 -0.02388 0.03017
|
|
28 12D 0 -0.78639 -0.06038 -0.03511 0.39898 0.07765
|
|
29 12D+1 -0.82853 -0.64670 1.28051 -0.56548 -1.06829
|
|
30 12D-1 -0.35182 0.47982 0.05815 -0.44302 -0.45636
|
|
31 12D+2 0.36157 -0.94599 0.73103 -0.49853 -0.71674
|
|
32 12D-2 -0.24724 0.79679 0.16492 -0.55473 -0.85727
|
|
33 13F 0 -0.00442 0.00505 -0.00574 -0.00274 -0.01511
|
|
34 13F+1 0.00239 0.00406 0.01170 0.00862 -0.00308
|
|
35 13F-1 0.00891 -0.01729 0.00167 0.00211 0.02341
|
|
36 13F+2 -0.00480 -0.00231 -0.00514 -0.02857 0.01300
|
|
37 13F-2 -0.00142 -0.01505 -0.00992 0.00356 0.00308
|
|
38 13F+3 -0.00599 0.00007 0.00779 0.01058 0.00850
|
|
39 13F-3 -0.00220 -0.01579 0.00419 0.01360 0.00139
|
|
40 14F 0 0.07474 0.05293 -0.05456 0.16342 0.29423
|
|
41 14F+1 -0.15830 -0.11258 -0.05328 -0.09564 -0.04174
|
|
42 14F-1 -0.11154 0.10247 -0.01150 0.00318 -0.32118
|
|
43 14F+2 0.04086 -0.15748 0.26658 0.27227 -0.34206
|
|
44 14F-2 -0.04544 0.15009 0.18006 -0.11619 -0.15779
|
|
45 14F+3 0.08712 -0.15362 -0.03573 -0.16335 -0.16894
|
|
46 14F-3 0.01280 0.05918 0.01294 -0.18554 -0.16822
|
|
47 15G 0 0.01896 0.01390 -0.01673 0.00503 0.00980
|
|
48 15G+1 -0.02550 0.00814 -0.01080 0.01948 0.01199
|
|
49 15G-1 -0.00619 -0.00292 -0.00165 0.00748 -0.00126
|
|
50 15G+2 -0.03343 -0.01112 0.02435 -0.00104 -0.01432
|
|
51 15G-2 -0.01907 0.00954 0.00824 -0.00698 -0.00880
|
|
52 15G+3 0.00260 -0.03263 0.03360 -0.00849 -0.01672
|
|
53 15G-3 -0.01322 0.02159 0.01233 -0.02859 -0.02444
|
|
54 15G+4 0.01201 -0.02365 0.01461 -0.00741 -0.00168
|
|
55 15G-4 0.00102 0.00686 0.00836 -0.01374 -0.01025
|
|
56 2 O 1S 0.00730 -0.01566 0.03296 0.03147 0.03079
|
|
57 2S -0.01475 0.07097 -0.06625 -0.08001 -0.05350
|
|
58 3S 0.03148 0.61168 0.14022 -0.10968 0.32963
|
|
59 4S -0.26843 -2.08838 -1.62159 -0.62416 -2.97911
|
|
60 5S -2.09861 -3.48312 -5.42205 -3.37086 -4.34731
|
|
61 6PX 0.00109 -0.01626 -0.05895 -0.07006 0.03062
|
|
62 6PY -0.01468 0.08775 0.01020 -0.04643 0.00394
|
|
63 6PZ 0.05831 0.01930 0.04358 0.02582 -0.01518
|
|
64 7PX 0.04765 -0.21415 -0.48101 -0.57013 0.09051
|
|
65 7PY -0.10036 0.42926 0.13798 -0.26125 -0.15484
|
|
66 7PZ 0.51075 0.09713 0.42575 0.14390 0.01757
|
|
67 8PX 0.02563 2.27283 2.89610 2.25501 2.51028
|
|
68 8PY 0.35532 -1.06024 -0.05171 0.90749 1.12635
|
|
69 8PZ -1.93979 -1.25094 -2.23696 -0.81801 -1.88474
|
|
70 9PX 0.46449 1.10917 1.27627 0.80112 1.28853
|
|
71 9PY -0.00275 0.03961 -0.09771 0.15569 0.23817
|
|
72 9PZ -0.54101 -0.78354 -0.73664 -0.60451 -0.82297
|
|
73 10D 0 0.01277 -0.00623 -0.00056 -0.00164 -0.00948
|
|
74 10D+1 -0.01206 -0.02809 -0.02945 -0.01354 -0.03556
|
|
75 10D-1 0.00602 0.00372 -0.00569 0.00834 -0.00975
|
|
76 10D+2 0.00052 0.00709 0.02426 0.01540 0.01954
|
|
77 10D-2 -0.00208 -0.00345 -0.00369 0.01285 0.01310
|
|
78 11D 0 0.00847 0.11831 0.03756 -0.06042 0.09977
|
|
79 11D+1 0.04174 0.11847 0.15071 0.09694 0.15448
|
|
80 11D-1 -0.11156 -0.01935 0.06896 -0.15730 0.05702
|
|
81 11D+2 -0.04853 0.12874 -0.08400 -0.11805 0.02906
|
|
82 11D-2 -0.02840 -0.09967 0.07371 -0.02388 0.03017
|
|
83 12D 0 -0.78639 -0.06038 0.03511 0.39898 0.07765
|
|
84 12D+1 0.82853 0.64670 1.28051 0.56548 1.06829
|
|
85 12D-1 0.35182 -0.47982 0.05815 0.44302 0.45636
|
|
86 12D+2 0.36157 -0.94599 -0.73103 -0.49853 -0.71674
|
|
87 12D-2 -0.24724 0.79679 -0.16492 -0.55473 -0.85727
|
|
88 13F 0 -0.00442 0.00505 0.00574 -0.00274 -0.01511
|
|
89 13F+1 -0.00239 -0.00406 0.01170 -0.00862 0.00308
|
|
90 13F-1 -0.00891 0.01729 0.00167 -0.00211 -0.02341
|
|
91 13F+2 -0.00480 -0.00231 0.00514 -0.02857 0.01300
|
|
92 13F-2 -0.00142 -0.01505 0.00992 0.00356 0.00308
|
|
93 13F+3 0.00599 -0.00007 0.00779 -0.01058 -0.00850
|
|
94 13F-3 0.00220 0.01579 0.00419 -0.01360 -0.00139
|
|
95 14F 0 0.07474 0.05293 0.05456 0.16342 0.29423
|
|
96 14F+1 0.15830 0.11258 -0.05328 0.09564 0.04174
|
|
97 14F-1 0.11154 -0.10247 -0.01150 -0.00318 0.32118
|
|
98 14F+2 0.04086 -0.15748 -0.26658 0.27227 -0.34206
|
|
99 14F-2 -0.04544 0.15009 -0.18006 -0.11619 -0.15779
|
|
100 14F+3 -0.08712 0.15362 -0.03573 0.16335 0.16894
|
|
101 14F-3 -0.01280 -0.05918 0.01294 0.18554 0.16822
|
|
102 15G 0 0.01896 0.01390 0.01673 0.00503 0.00980
|
|
103 15G+1 0.02550 -0.00814 -0.01080 -0.01948 -0.01199
|
|
104 15G-1 0.00619 0.00292 -0.00165 -0.00748 0.00126
|
|
105 15G+2 -0.03343 -0.01112 -0.02435 -0.00104 -0.01432
|
|
106 15G-2 -0.01907 0.00954 -0.00824 -0.00698 -0.00880
|
|
107 15G+3 -0.00260 0.03263 0.03360 0.00849 0.01672
|
|
108 15G-3 0.01322 -0.02159 0.01233 0.02859 0.02444
|
|
109 15G+4 0.01201 -0.02365 -0.01461 -0.00741 -0.00168
|
|
110 15G-4 0.00102 0.00686 -0.00836 -0.01374 -0.01025
|
|
111 3 H 1S -0.02226 -0.04149 0.04385 -0.02562 -0.03111
|
|
112 2S 0.35054 0.63240 -1.60780 0.98014 1.64103
|
|
113 3S 2.32868 4.70516 -5.37377 3.62050 5.88080
|
|
114 4S 0.07923 0.08209 -0.18405 0.17520 0.07838
|
|
115 5PX 0.05891 0.03277 -0.07579 0.02562 0.10977
|
|
116 5PY -0.02802 0.08622 -0.03941 -0.00778 -0.01425
|
|
117 5PZ -0.05565 0.04656 -0.02752 0.04895 0.06678
|
|
118 6PX -0.72960 -0.66833 1.36517 -0.60086 -1.74823
|
|
119 6PY 0.15449 -0.94123 0.51902 0.04502 -0.03552
|
|
120 6PZ 0.35830 -0.64099 0.70682 -0.72094 -1.18106
|
|
121 7PX -1.23528 -1.54785 1.65218 -1.13195 -1.97495
|
|
122 7PY -0.26101 -1.18560 0.61532 -0.01976 -0.26529
|
|
123 7PZ 0.24061 -0.94382 1.21446 -0.96696 -1.30695
|
|
124 8D 0 0.04955 -0.00437 -0.01285 -0.01554 0.00318
|
|
125 8D+1 0.03901 0.01997 -0.06533 0.04485 0.01144
|
|
126 8D-1 0.01511 0.00022 0.00640 -0.00442 -0.00106
|
|
127 8D+2 0.00304 0.02335 -0.05670 0.04244 0.01018
|
|
128 8D-2 -0.01200 -0.02436 0.00579 0.01144 0.02783
|
|
129 9D 0 -1.06835 -0.06764 0.20185 0.34578 -0.04946
|
|
130 9D+1 -0.32445 0.42479 -0.38401 0.33122 1.08810
|
|
131 9D-1 -0.24510 0.60654 -0.37633 0.00935 0.16703
|
|
132 9D+2 0.51884 0.01635 -0.19338 0.10781 0.77306
|
|
133 9D-2 0.18996 1.16134 -0.49533 -0.26202 -0.09551
|
|
134 10F 0 0.03759 0.02561 -0.01116 0.00749 0.00375
|
|
135 10F+1 0.08314 -0.01075 0.00291 -0.04385 -0.01052
|
|
136 10F-1 0.00962 -0.02361 0.00179 0.00562 -0.00851
|
|
137 10F+2 -0.00884 -0.00050 0.04193 -0.02779 -0.05946
|
|
138 10F-2 0.01567 -0.08977 0.02743 0.01725 0.01182
|
|
139 10F+3 -0.05993 0.00735 0.01535 -0.02285 -0.02314
|
|
140 10F-3 -0.00670 -0.08494 0.03167 0.03753 -0.01146
|
|
141 4 H 1S -0.02226 -0.04149 -0.04385 -0.02562 -0.03111
|
|
142 2S 0.35054 0.63240 1.60780 0.98014 1.64103
|
|
143 3S 2.32868 4.70516 5.37377 3.62050 5.88080
|
|
144 4S 0.07923 0.08209 0.18405 0.17520 0.07838
|
|
145 5PX -0.05891 -0.03277 -0.07579 -0.02562 -0.10977
|
|
146 5PY 0.02802 -0.08622 -0.03941 0.00778 0.01425
|
|
147 5PZ -0.05565 0.04656 0.02752 0.04895 0.06678
|
|
148 6PX 0.72960 0.66833 1.36517 0.60086 1.74823
|
|
149 6PY -0.15449 0.94123 0.51902 -0.04502 0.03552
|
|
150 6PZ 0.35830 -0.64099 -0.70682 -0.72094 -1.18106
|
|
151 7PX 1.23528 1.54785 1.65218 1.13195 1.97495
|
|
152 7PY 0.26101 1.18560 0.61532 0.01976 0.26529
|
|
153 7PZ 0.24061 -0.94382 -1.21446 -0.96696 -1.30695
|
|
154 8D 0 0.04955 -0.00437 0.01285 -0.01554 0.00318
|
|
155 8D+1 -0.03901 -0.01997 -0.06533 -0.04485 -0.01144
|
|
156 8D-1 -0.01511 -0.00022 0.00640 0.00442 0.00106
|
|
157 8D+2 0.00304 0.02335 0.05670 0.04244 0.01018
|
|
158 8D-2 -0.01200 -0.02436 -0.00579 0.01144 0.02783
|
|
159 9D 0 -1.06835 -0.06764 -0.20185 0.34578 -0.04946
|
|
160 9D+1 0.32445 -0.42479 -0.38401 -0.33122 -1.08810
|
|
161 9D-1 0.24510 -0.60654 -0.37633 -0.00935 -0.16703
|
|
162 9D+2 0.51884 0.01635 0.19338 0.10781 0.77306
|
|
163 9D-2 0.18996 1.16134 0.49533 -0.26202 -0.09551
|
|
164 10F 0 0.03759 0.02561 0.01116 0.00749 0.00375
|
|
165 10F+1 -0.08314 0.01075 0.00291 0.04385 0.01052
|
|
166 10F-1 -0.00962 0.02361 0.00179 -0.00562 0.00851
|
|
167 10F+2 -0.00884 -0.00050 -0.04193 -0.02779 -0.05946
|
|
168 10F-2 0.01567 -0.08977 -0.02743 0.01725 0.01182
|
|
169 10F+3 0.05993 -0.00735 0.01535 0.02285 0.02314
|
|
170 10F-3 0.00670 0.08494 0.03167 -0.03753 0.01146
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 3.39401 3.45973 3.47603 3.54721 3.60467
|
|
1 1 O 1S 0.02287 -0.00968 -0.00888 0.03915 -0.02935
|
|
2 2S -0.02409 0.04662 0.02127 -0.10189 0.09986
|
|
3 3S 0.49209 0.33682 0.03440 -0.13979 0.42339
|
|
4 4S -3.77505 -1.29123 0.44301 -1.18191 -0.83778
|
|
5 5S -3.40822 2.03107 -0.27973 -3.85030 2.43411
|
|
6 6PX -0.04437 0.01910 0.05537 0.01578 -0.01818
|
|
7 6PY 0.00559 0.08681 -0.00662 0.04367 -0.00666
|
|
8 6PZ -0.03852 0.00256 0.02199 0.01081 -0.03423
|
|
9 7PX -0.16357 0.08331 0.34036 0.20328 -0.28597
|
|
10 7PY 0.10702 0.61237 -0.01937 0.14502 0.11506
|
|
11 7PZ -0.18879 0.03719 0.19200 0.21758 -0.26743
|
|
12 8PX -2.75850 -0.59673 -0.37533 -2.04055 0.78331
|
|
13 8PY -1.05568 -1.33340 0.31345 -0.55515 -0.61346
|
|
14 8PZ -1.73386 -0.39889 -0.27560 -1.61359 0.67669
|
|
15 9PX -1.12951 -0.24887 0.05198 -1.05700 0.18049
|
|
16 9PY -0.39583 -0.86270 0.19175 0.07222 -0.81566
|
|
17 9PZ -0.82965 -0.05833 -0.06594 -0.72038 0.06860
|
|
18 10D 0 0.00017 -0.00335 -0.00621 0.00785 0.00041
|
|
19 10D+1 0.03717 0.00822 -0.00109 0.01855 -0.00863
|
|
20 10D-1 0.00617 0.00333 0.00755 0.01599 0.00291
|
|
21 10D+2 0.02997 0.00060 -0.00263 0.02152 -0.00156
|
|
22 10D-2 0.01714 -0.00259 -0.00344 0.00558 -0.01408
|
|
23 11D 0 -0.00208 0.02093 0.10377 -0.14043 0.00853
|
|
24 11D+1 -0.08506 -0.04082 0.00727 0.01351 0.04576
|
|
25 11D-1 0.00398 -0.07995 -0.17562 -0.17949 -0.05530
|
|
26 11D+2 -0.08524 0.02319 0.04874 -0.20179 -0.02480
|
|
27 11D-2 -0.13434 0.07048 0.02085 0.01438 0.30053
|
|
28 12D 0 -0.12364 -0.35873 -0.29016 0.12241 -0.07823
|
|
29 12D+1 -1.06163 -0.19613 -0.07324 -0.85411 0.34475
|
|
30 12D-1 -0.28488 0.26166 0.22513 0.09385 -0.24900
|
|
31 12D+2 -0.86122 -0.89434 -0.10423 -0.43484 0.21078
|
|
32 12D-2 -0.15016 0.23029 0.54639 -0.31556 -0.43679
|
|
33 13F 0 -0.00865 0.00113 0.03077 0.02368 -0.02087
|
|
34 13F+1 0.01207 -0.00140 -0.01394 -0.00284 -0.01020
|
|
35 13F-1 -0.00145 0.01059 0.03265 -0.02442 -0.00912
|
|
36 13F+2 0.00597 -0.00192 -0.00326 0.01637 0.00690
|
|
37 13F-2 -0.00432 -0.03931 -0.00131 0.00953 0.00760
|
|
38 13F+3 0.00698 -0.00277 0.01000 0.00341 -0.03325
|
|
39 13F-3 -0.00386 0.00312 -0.02420 0.01617 -0.01734
|
|
40 14F 0 0.24720 0.02257 -0.37861 -0.24660 0.23094
|
|
41 14F+1 -0.23681 0.00634 0.12120 -0.00662 0.16895
|
|
42 14F-1 0.00636 -0.15858 -0.41634 0.32421 0.07798
|
|
43 14F+2 -0.31119 -0.05074 -0.03413 -0.38829 -0.02276
|
|
44 14F-2 -0.06234 0.42631 0.04371 -0.17735 -0.14860
|
|
45 14F+3 -0.25381 0.01305 -0.13434 -0.12933 0.55145
|
|
46 14F-3 -0.04329 -0.10239 0.29991 -0.18943 0.16559
|
|
47 15G 0 0.01426 0.00900 -0.00147 0.01099 -0.00381
|
|
48 15G+1 0.00618 0.00532 -0.00448 0.01145 -0.00406
|
|
49 15G-1 0.00307 -0.00448 0.00098 0.00389 0.00193
|
|
50 15G+2 -0.01351 0.00463 -0.01523 -0.01242 0.01610
|
|
51 15G-2 -0.00561 0.00046 0.00252 -0.00049 -0.00589
|
|
52 15G+3 -0.02138 -0.00714 -0.01126 -0.01327 0.02055
|
|
53 15G-3 -0.00693 -0.00032 0.01119 -0.01329 -0.01387
|
|
54 15G+4 -0.00699 0.00315 -0.00133 -0.01577 0.02057
|
|
55 15G-4 -0.00658 -0.00524 0.01032 -0.00441 -0.01151
|
|
56 2 O 1S -0.02287 0.00968 -0.00888 0.03915 0.02935
|
|
57 2S 0.02409 -0.04662 0.02127 -0.10189 -0.09986
|
|
58 3S -0.49209 -0.33682 0.03440 -0.13979 -0.42339
|
|
59 4S 3.77505 1.29123 0.44301 -1.18191 0.83778
|
|
60 5S 3.40822 -2.03107 -0.27973 -3.85030 -2.43411
|
|
61 6PX -0.04437 0.01910 -0.05537 -0.01578 -0.01818
|
|
62 6PY 0.00559 0.08681 0.00662 -0.04367 -0.00666
|
|
63 6PZ 0.03852 -0.00256 0.02199 0.01081 0.03423
|
|
64 7PX -0.16357 0.08331 -0.34036 -0.20328 -0.28597
|
|
65 7PY 0.10702 0.61237 0.01937 -0.14502 0.11506
|
|
66 7PZ 0.18879 -0.03719 0.19200 0.21758 0.26743
|
|
67 8PX -2.75850 -0.59673 0.37533 2.04055 0.78331
|
|
68 8PY -1.05568 -1.33340 -0.31345 0.55515 -0.61346
|
|
69 8PZ 1.73386 0.39889 -0.27560 -1.61359 -0.67669
|
|
70 9PX -1.12951 -0.24887 -0.05198 1.05700 0.18049
|
|
71 9PY -0.39583 -0.86270 -0.19175 -0.07222 -0.81566
|
|
72 9PZ 0.82965 0.05833 -0.06594 -0.72038 -0.06860
|
|
73 10D 0 -0.00017 0.00335 -0.00621 0.00785 -0.00041
|
|
74 10D+1 0.03717 0.00822 0.00109 -0.01855 -0.00863
|
|
75 10D-1 0.00617 0.00333 -0.00755 -0.01599 0.00291
|
|
76 10D+2 -0.02997 -0.00060 -0.00263 0.02152 0.00156
|
|
77 10D-2 -0.01714 0.00259 -0.00344 0.00558 0.01408
|
|
78 11D 0 0.00208 -0.02093 0.10377 -0.14043 -0.00853
|
|
79 11D+1 -0.08506 -0.04082 -0.00727 -0.01351 0.04576
|
|
80 11D-1 0.00398 -0.07995 0.17562 0.17949 -0.05530
|
|
81 11D+2 0.08524 -0.02319 0.04874 -0.20179 0.02480
|
|
82 11D-2 0.13434 -0.07048 0.02085 0.01438 -0.30053
|
|
83 12D 0 0.12364 0.35873 -0.29016 0.12241 0.07823
|
|
84 12D+1 -1.06163 -0.19613 0.07324 0.85411 0.34475
|
|
85 12D-1 -0.28488 0.26166 -0.22513 -0.09385 -0.24900
|
|
86 12D+2 0.86122 0.89434 -0.10423 -0.43484 -0.21078
|
|
87 12D-2 0.15016 -0.23029 0.54639 -0.31556 0.43679
|
|
88 13F 0 0.00865 -0.00113 0.03077 0.02368 0.02087
|
|
89 13F+1 0.01207 -0.00140 0.01394 0.00284 -0.01020
|
|
90 13F-1 -0.00145 0.01059 -0.03265 0.02442 -0.00912
|
|
91 13F+2 -0.00597 0.00192 -0.00326 0.01637 -0.00690
|
|
92 13F-2 0.00432 0.03931 -0.00131 0.00953 -0.00760
|
|
93 13F+3 0.00698 -0.00277 -0.01000 -0.00341 -0.03325
|
|
94 13F-3 -0.00386 0.00312 0.02420 -0.01617 -0.01734
|
|
95 14F 0 -0.24720 -0.02257 -0.37861 -0.24660 -0.23094
|
|
96 14F+1 -0.23681 0.00634 -0.12120 0.00662 0.16895
|
|
97 14F-1 0.00636 -0.15858 0.41634 -0.32421 0.07798
|
|
98 14F+2 0.31119 0.05074 -0.03413 -0.38829 0.02276
|
|
99 14F-2 0.06234 -0.42631 0.04371 -0.17735 0.14860
|
|
100 14F+3 -0.25381 0.01305 0.13434 0.12933 0.55145
|
|
101 14F-3 -0.04329 -0.10239 -0.29991 0.18943 0.16559
|
|
102 15G 0 -0.01426 -0.00900 -0.00147 0.01099 0.00381
|
|
103 15G+1 0.00618 0.00532 0.00448 -0.01145 -0.00406
|
|
104 15G-1 0.00307 -0.00448 -0.00098 -0.00389 0.00193
|
|
105 15G+2 0.01351 -0.00463 -0.01523 -0.01242 -0.01610
|
|
106 15G-2 0.00561 -0.00046 0.00252 -0.00049 0.00589
|
|
107 15G+3 -0.02138 -0.00714 0.01126 0.01327 0.02055
|
|
108 15G-3 -0.00693 -0.00032 -0.01119 0.01329 -0.01387
|
|
109 15G+4 0.00699 -0.00315 -0.00133 -0.01577 -0.02057
|
|
110 15G-4 0.00658 0.00524 0.01032 -0.00441 0.01151
|
|
111 3 H 1S -0.02071 -0.01315 -0.00741 -0.03158 0.01105
|
|
112 2S 1.44480 0.20304 -0.05963 1.01818 -0.58590
|
|
113 3S 5.95759 0.98302 0.02579 4.63984 -0.62839
|
|
114 4S 0.09896 0.10303 0.03906 0.10075 0.07382
|
|
115 5PX 0.12896 0.00956 -0.01271 0.04767 0.00429
|
|
116 5PY 0.02769 -0.00309 0.03310 0.01287 -0.03738
|
|
117 5PZ 0.08320 0.01046 -0.02252 0.03831 0.00557
|
|
118 6PX -1.84971 -0.19415 0.19184 -0.98882 0.21628
|
|
119 6PY -0.38777 -0.17473 -0.28829 -0.16586 0.39955
|
|
120 6PZ -1.16856 -0.17837 0.23205 -0.70918 0.09328
|
|
121 7PX -2.13876 -0.35268 -0.06769 -1.55832 -0.06315
|
|
122 7PY -0.63076 -0.54019 -0.32300 -0.61580 0.38811
|
|
123 7PZ -1.37896 -0.29780 0.16051 -0.87542 0.05140
|
|
124 8D 0 0.00006 0.00799 -0.01035 -0.00256 0.01971
|
|
125 8D+1 -0.00586 0.02141 0.03309 0.03943 -0.04098
|
|
126 8D-1 0.00713 -0.00506 -0.00843 0.01628 -0.01931
|
|
127 8D+2 -0.00190 0.02414 0.00045 0.00980 -0.00566
|
|
128 8D-2 0.00761 -0.01192 0.02640 -0.00785 -0.01782
|
|
129 9D 0 -0.18482 -0.10718 -0.00638 -0.02721 -0.16721
|
|
130 9D+1 1.22100 0.07209 -0.47523 0.40714 0.32441
|
|
131 9D-1 0.28651 0.20590 0.29779 -0.08764 -0.17157
|
|
132 9D+2 0.87391 -0.20119 -0.01730 0.41457 0.03018
|
|
133 9D-2 0.48131 0.42299 0.07904 0.39804 -0.25544
|
|
134 10F 0 0.04589 0.00781 0.00004 0.01597 -0.00651
|
|
135 10F+1 -0.01208 -0.02236 0.02572 -0.01055 -0.01074
|
|
136 10F-1 -0.01157 -0.03684 0.00202 0.02247 0.02082
|
|
137 10F+2 -0.03016 -0.02970 0.00026 -0.02178 -0.03439
|
|
138 10F-2 -0.04010 0.01269 -0.04033 -0.02299 0.05364
|
|
139 10F+3 -0.02854 -0.01880 0.01459 0.00763 -0.02128
|
|
140 10F-3 -0.03191 -0.04859 -0.03883 0.00761 0.04401
|
|
141 4 H 1S 0.02071 0.01315 -0.00741 -0.03158 -0.01105
|
|
142 2S -1.44480 -0.20304 -0.05963 1.01818 0.58590
|
|
143 3S -5.95759 -0.98302 0.02579 4.63984 0.62839
|
|
144 4S -0.09896 -0.10303 0.03906 0.10075 -0.07382
|
|
145 5PX 0.12896 0.00956 0.01271 -0.04767 0.00429
|
|
146 5PY 0.02769 -0.00309 -0.03310 -0.01287 -0.03738
|
|
147 5PZ -0.08320 -0.01046 -0.02252 0.03831 -0.00557
|
|
148 6PX -1.84971 -0.19415 -0.19184 0.98882 0.21628
|
|
149 6PY -0.38777 -0.17473 0.28829 0.16586 0.39955
|
|
150 6PZ 1.16856 0.17837 0.23205 -0.70918 -0.09328
|
|
151 7PX -2.13876 -0.35268 0.06769 1.55832 -0.06315
|
|
152 7PY -0.63076 -0.54019 0.32300 0.61580 0.38811
|
|
153 7PZ 1.37896 0.29780 0.16051 -0.87542 -0.05140
|
|
154 8D 0 -0.00006 -0.00799 -0.01035 -0.00256 -0.01971
|
|
155 8D+1 -0.00586 0.02141 -0.03309 -0.03943 -0.04098
|
|
156 8D-1 0.00713 -0.00506 0.00843 -0.01628 -0.01931
|
|
157 8D+2 0.00190 -0.02414 0.00045 0.00980 0.00566
|
|
158 8D-2 -0.00761 0.01192 0.02640 -0.00785 0.01782
|
|
159 9D 0 0.18482 0.10718 -0.00638 -0.02721 0.16721
|
|
160 9D+1 1.22100 0.07209 0.47523 -0.40714 0.32441
|
|
161 9D-1 0.28651 0.20590 -0.29779 0.08764 -0.17157
|
|
162 9D+2 -0.87391 0.20119 -0.01730 0.41457 -0.03018
|
|
163 9D-2 -0.48131 -0.42299 0.07904 0.39804 0.25544
|
|
164 10F 0 -0.04589 -0.00781 0.00004 0.01597 0.00651
|
|
165 10F+1 -0.01208 -0.02236 -0.02572 0.01055 -0.01074
|
|
166 10F-1 -0.01157 -0.03684 -0.00202 -0.02247 0.02082
|
|
167 10F+2 0.03016 0.02970 0.00026 -0.02178 0.03439
|
|
168 10F-2 0.04010 -0.01269 -0.04033 -0.02299 -0.05364
|
|
169 10F+3 -0.02854 -0.01880 -0.01459 -0.00763 -0.02128
|
|
170 10F-3 -0.03191 -0.04859 0.03883 -0.00761 0.04401
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 3.75541 3.76065 3.90903 4.02553 4.16451
|
|
1 1 O 1S 0.02723 0.05974 0.05148 -0.01092 -0.00096
|
|
2 2S -0.14696 -0.21044 -0.21460 0.01228 -0.05934
|
|
3 3S -1.01988 -1.09043 -1.22683 -0.06304 -0.58840
|
|
4 4S 2.69251 2.34474 2.34727 0.17680 1.18087
|
|
5 5S 0.38002 -1.97156 -0.74469 2.06048 4.35136
|
|
6 6PX 0.02649 -0.01391 0.00951 -0.00725 -0.00061
|
|
7 6PY -0.04048 -0.01314 0.00300 -0.01365 0.01973
|
|
8 6PZ 0.00298 -0.00679 0.00200 -0.00264 0.01004
|
|
9 7PX 0.22700 -0.01879 0.21625 -0.02598 0.03740
|
|
10 7PY -0.00455 -0.52095 -0.09406 0.01779 0.49647
|
|
11 7PZ 0.11516 0.02330 0.10419 -0.07163 0.14389
|
|
12 8PX 0.72076 0.85206 -0.07096 0.05690 0.55795
|
|
13 8PY -0.04718 2.25055 0.49885 -0.10620 -1.86629
|
|
14 8PZ 0.54409 0.47488 -0.01261 0.56669 -0.20364
|
|
15 9PX 0.28156 0.40218 -0.00577 0.06134 0.27221
|
|
16 9PY -0.01731 1.41922 0.34444 -0.46161 -1.41927
|
|
17 9PZ 0.16391 0.26309 -0.19478 0.31095 0.09745
|
|
18 10D 0 -0.00792 -0.00624 0.00245 0.00380 -0.00247
|
|
19 10D+1 -0.00293 -0.00011 0.00077 0.00124 0.00691
|
|
20 10D-1 0.00175 -0.00276 -0.00329 -0.00277 -0.00287
|
|
21 10D+2 -0.01858 -0.01137 0.00910 0.00579 0.00161
|
|
22 10D-2 -0.00451 -0.00596 0.00152 -0.00103 -0.00072
|
|
23 11D 0 0.21832 0.01420 0.06958 -0.23236 0.55276
|
|
24 11D+1 -0.18499 -0.06983 0.08288 -0.18106 -0.14932
|
|
25 11D-1 -0.04235 -0.00766 0.04924 -0.13561 0.04449
|
|
26 11D+2 0.33784 -0.00136 -0.14774 0.28884 0.34721
|
|
27 11D-2 0.12603 0.04155 -0.13859 -0.08227 -0.12005
|
|
28 12D 0 -0.08402 0.53485 -0.10416 0.35377 -1.38732
|
|
29 12D+1 0.26800 0.23345 -0.19577 0.43870 -0.06648
|
|
30 12D-1 -0.02894 0.32596 0.19687 0.62889 0.15196
|
|
31 12D+2 -0.00871 1.02489 0.14241 -0.87297 -1.29074
|
|
32 12D-2 -0.28237 0.27642 0.67532 0.36584 0.34572
|
|
33 13F 0 -0.00599 -0.03318 -0.02796 -0.01015 -0.00608
|
|
34 13F+1 0.00661 0.00775 0.01713 -0.02829 0.02444
|
|
35 13F-1 -0.00031 0.02843 0.01147 -0.04528 -0.02499
|
|
36 13F+2 0.01800 0.03142 0.03064 0.00520 0.01503
|
|
37 13F-2 0.00004 -0.00899 0.02307 -0.02542 0.00106
|
|
38 13F+3 0.01052 0.00209 0.00235 0.01144 0.00122
|
|
39 13F-3 0.03862 0.03771 -0.01196 -0.01066 -0.04070
|
|
40 14F 0 -0.00467 0.33293 0.29073 0.14442 0.06720
|
|
41 14F+1 0.00078 -0.05063 -0.24490 0.47187 -0.38541
|
|
42 14F-1 -0.02039 -0.30044 -0.10907 0.64785 0.29968
|
|
43 14F+2 -0.09569 -0.28231 -0.31191 -0.08363 -0.15760
|
|
44 14F-2 0.07407 0.20426 -0.26197 0.43609 0.06838
|
|
45 14F+3 -0.02085 0.03275 -0.00119 -0.20431 0.04385
|
|
46 14F-3 -0.48950 -0.34789 0.30209 0.14276 0.59784
|
|
47 15G 0 -0.00279 -0.01094 0.00168 -0.01828 0.02544
|
|
48 15G+1 0.00211 -0.00057 -0.00636 0.03108 -0.02095
|
|
49 15G-1 0.00121 -0.00366 -0.00552 -0.00313 -0.00460
|
|
50 15G+2 0.00664 -0.01297 -0.02457 0.02943 0.00438
|
|
51 15G-2 0.00098 0.00654 -0.00602 0.02147 0.00452
|
|
52 15G+3 0.00071 -0.00078 -0.00015 -0.00691 -0.00540
|
|
53 15G-3 -0.00585 0.00886 0.00555 0.01839 0.01584
|
|
54 15G+4 -0.00295 -0.02179 -0.00627 -0.00482 0.02727
|
|
55 15G-4 -0.00223 0.00753 0.00267 0.01281 0.02070
|
|
56 2 O 1S 0.02723 -0.05974 0.05148 0.01092 0.00096
|
|
57 2S -0.14696 0.21044 -0.21460 -0.01228 0.05934
|
|
58 3S -1.01988 1.09043 -1.22683 0.06304 0.58840
|
|
59 4S 2.69251 -2.34474 2.34727 -0.17680 -1.18087
|
|
60 5S 0.38002 1.97156 -0.74469 -2.06048 -4.35136
|
|
61 6PX -0.02649 -0.01391 -0.00951 -0.00725 -0.00061
|
|
62 6PY 0.04048 -0.01314 -0.00300 -0.01365 0.01973
|
|
63 6PZ 0.00298 0.00679 0.00200 0.00264 -0.01004
|
|
64 7PX -0.22700 -0.01879 -0.21625 -0.02598 0.03740
|
|
65 7PY 0.00455 -0.52095 0.09406 0.01779 0.49647
|
|
66 7PZ 0.11516 -0.02330 0.10419 0.07163 -0.14389
|
|
67 8PX -0.72076 0.85206 0.07096 0.05690 0.55795
|
|
68 8PY 0.04718 2.25055 -0.49885 -0.10620 -1.86629
|
|
69 8PZ 0.54409 -0.47488 -0.01261 -0.56669 0.20364
|
|
70 9PX -0.28156 0.40218 0.00577 0.06134 0.27221
|
|
71 9PY 0.01731 1.41922 -0.34444 -0.46161 -1.41927
|
|
72 9PZ 0.16391 -0.26309 -0.19478 -0.31095 -0.09745
|
|
73 10D 0 -0.00792 0.00624 0.00245 -0.00380 0.00247
|
|
74 10D+1 0.00293 -0.00011 -0.00077 0.00124 0.00691
|
|
75 10D-1 -0.00175 -0.00276 0.00329 -0.00277 -0.00287
|
|
76 10D+2 -0.01858 0.01137 0.00910 -0.00579 -0.00161
|
|
77 10D-2 -0.00451 0.00596 0.00152 0.00103 0.00072
|
|
78 11D 0 0.21832 -0.01420 0.06958 0.23236 -0.55276
|
|
79 11D+1 0.18499 -0.06983 -0.08288 -0.18106 -0.14932
|
|
80 11D-1 0.04235 -0.00766 -0.04924 -0.13561 0.04449
|
|
81 11D+2 0.33784 0.00136 -0.14774 -0.28884 -0.34721
|
|
82 11D-2 0.12603 -0.04155 -0.13859 0.08227 0.12005
|
|
83 12D 0 -0.08402 -0.53485 -0.10416 -0.35377 1.38732
|
|
84 12D+1 -0.26800 0.23345 0.19577 0.43870 -0.06648
|
|
85 12D-1 0.02894 0.32596 -0.19687 0.62889 0.15196
|
|
86 12D+2 -0.00871 -1.02489 0.14241 0.87297 1.29074
|
|
87 12D-2 -0.28237 -0.27642 0.67532 -0.36584 -0.34572
|
|
88 13F 0 -0.00599 0.03318 -0.02796 0.01015 0.00608
|
|
89 13F+1 -0.00661 0.00775 -0.01713 -0.02829 0.02444
|
|
90 13F-1 0.00031 0.02843 -0.01147 -0.04528 -0.02499
|
|
91 13F+2 0.01800 -0.03142 0.03064 -0.00520 -0.01503
|
|
92 13F-2 0.00004 0.00899 0.02307 0.02542 -0.00106
|
|
93 13F+3 -0.01052 0.00209 -0.00235 0.01144 0.00122
|
|
94 13F-3 -0.03862 0.03771 0.01196 -0.01066 -0.04070
|
|
95 14F 0 -0.00467 -0.33293 0.29073 -0.14442 -0.06720
|
|
96 14F+1 -0.00078 -0.05063 0.24490 0.47187 -0.38541
|
|
97 14F-1 0.02039 -0.30044 0.10907 0.64785 0.29968
|
|
98 14F+2 -0.09569 0.28231 -0.31191 0.08363 0.15760
|
|
99 14F-2 0.07407 -0.20426 -0.26197 -0.43609 -0.06838
|
|
100 14F+3 0.02085 0.03275 0.00119 -0.20431 0.04385
|
|
101 14F-3 0.48950 -0.34789 -0.30209 0.14276 0.59784
|
|
102 15G 0 -0.00279 0.01094 0.00168 0.01828 -0.02544
|
|
103 15G+1 -0.00211 -0.00057 0.00636 0.03108 -0.02095
|
|
104 15G-1 -0.00121 -0.00366 0.00552 -0.00313 -0.00460
|
|
105 15G+2 0.00664 0.01297 -0.02457 -0.02943 -0.00438
|
|
106 15G-2 0.00098 -0.00654 -0.00602 -0.02147 -0.00452
|
|
107 15G+3 -0.00071 -0.00078 0.00015 -0.00691 -0.00540
|
|
108 15G-3 0.00585 0.00886 -0.00555 0.01839 0.01584
|
|
109 15G+4 -0.00295 0.02179 -0.00627 0.00482 -0.02727
|
|
110 15G-4 -0.00223 -0.00753 0.00267 -0.01281 -0.02070
|
|
111 3 H 1S -0.02350 -0.02014 -0.04223 0.02079 0.00654
|
|
112 2S 0.06561 -0.08561 0.24145 -0.21626 0.27013
|
|
113 3S -2.20612 -2.24354 -0.58975 -0.83843 -1.59815
|
|
114 4S 0.26849 -0.10504 0.21938 0.01253 0.13953
|
|
115 5PX -0.07968 -0.06163 -0.05521 -0.02565 -0.00986
|
|
116 5PY -0.03154 0.02330 0.00179 0.03540 0.00836
|
|
117 5PZ -0.04526 -0.03877 -0.05239 0.03854 -0.04212
|
|
118 6PX 0.65762 0.47642 0.22483 0.49736 0.03000
|
|
119 6PY 0.36066 -0.21212 -0.23089 -0.44568 -0.29465
|
|
120 6PZ 0.37455 0.28692 0.27713 -0.34190 0.46788
|
|
121 7PX 0.75337 0.94828 0.23259 0.57187 0.45687
|
|
122 7PY 0.32988 0.06596 -0.47684 -0.18042 0.00979
|
|
123 7PZ 0.49292 0.62103 0.41000 -0.18407 0.58987
|
|
124 8D 0 0.01256 0.01182 -0.01325 0.05258 -0.01958
|
|
125 8D+1 0.01003 -0.01971 -0.00936 0.00295 -0.02298
|
|
126 8D-1 0.01144 -0.00467 -0.01577 0.04022 0.01903
|
|
127 8D+2 0.00557 -0.00198 0.02805 -0.04185 0.02472
|
|
128 8D-2 -0.00645 -0.01108 0.00417 0.00466 0.03735
|
|
129 9D 0 0.12647 -0.04932 -0.23036 0.32833 -0.22717
|
|
130 9D+1 -0.50845 -0.24107 -0.27118 0.09424 -0.38775
|
|
131 9D-1 -0.39277 0.05345 0.26986 0.08715 0.01488
|
|
132 9D+2 -0.22567 -0.34349 -0.37374 -0.38453 -0.15677
|
|
133 9D-2 -0.27798 0.14011 0.20235 0.31064 0.06389
|
|
134 10F 0 -0.05739 -0.04877 -0.02350 -0.05337 -0.02364
|
|
135 10F+1 -0.00147 0.02393 0.07390 -0.11794 0.09953
|
|
136 10F-1 -0.00277 -0.00899 0.02165 -0.03851 0.00119
|
|
137 10F+2 0.06087 0.07353 0.06599 0.00911 0.04553
|
|
138 10F-2 0.04537 0.01222 -0.00207 -0.08780 -0.03545
|
|
139 10F+3 0.02093 0.04731 0.01522 0.08361 -0.01916
|
|
140 10F-3 0.03749 -0.00071 -0.00296 -0.01759 -0.06383
|
|
141 4 H 1S -0.02350 0.02014 -0.04223 -0.02079 -0.00654
|
|
142 2S 0.06561 0.08561 0.24145 0.21626 -0.27013
|
|
143 3S -2.20612 2.24354 -0.58975 0.83843 1.59815
|
|
144 4S 0.26849 0.10504 0.21938 -0.01253 -0.13953
|
|
145 5PX 0.07968 -0.06163 0.05521 -0.02565 -0.00986
|
|
146 5PY 0.03154 0.02330 -0.00179 0.03540 0.00836
|
|
147 5PZ -0.04526 0.03877 -0.05239 -0.03854 0.04212
|
|
148 6PX -0.65762 0.47642 -0.22483 0.49736 0.03000
|
|
149 6PY -0.36066 -0.21212 0.23089 -0.44568 -0.29465
|
|
150 6PZ 0.37455 -0.28692 0.27713 0.34190 -0.46788
|
|
151 7PX -0.75337 0.94828 -0.23259 0.57187 0.45687
|
|
152 7PY -0.32988 0.06596 0.47684 -0.18042 0.00979
|
|
153 7PZ 0.49292 -0.62103 0.41000 0.18407 -0.58987
|
|
154 8D 0 0.01256 -0.01182 -0.01325 -0.05258 0.01958
|
|
155 8D+1 -0.01003 -0.01971 0.00936 0.00295 -0.02298
|
|
156 8D-1 -0.01144 -0.00467 0.01577 0.04022 0.01903
|
|
157 8D+2 0.00557 0.00198 0.02805 0.04185 -0.02472
|
|
158 8D-2 -0.00645 0.01108 0.00417 -0.00466 -0.03735
|
|
159 9D 0 0.12647 0.04932 -0.23036 -0.32833 0.22717
|
|
160 9D+1 0.50845 -0.24107 0.27118 0.09424 -0.38775
|
|
161 9D-1 0.39277 0.05345 -0.26986 0.08715 0.01488
|
|
162 9D+2 -0.22567 0.34349 -0.37374 0.38453 0.15677
|
|
163 9D-2 -0.27798 -0.14011 0.20235 -0.31064 -0.06389
|
|
164 10F 0 -0.05739 0.04877 -0.02350 0.05337 0.02364
|
|
165 10F+1 0.00147 0.02393 -0.07390 -0.11794 0.09953
|
|
166 10F-1 0.00277 -0.00899 -0.02165 -0.03851 0.00119
|
|
167 10F+2 0.06087 -0.07353 0.06599 -0.00911 -0.04553
|
|
168 10F-2 0.04537 -0.01222 -0.00207 0.08780 0.03545
|
|
169 10F+3 -0.02093 0.04731 -0.01522 0.08361 -0.01916
|
|
170 10F-3 -0.03749 -0.00071 0.00296 -0.01759 -0.06383
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 4.20426 4.23995 4.28342 4.33470 4.39601
|
|
1 1 O 1S 0.00428 0.00627 -0.00286 -0.03044 -0.00464
|
|
2 2S -0.01953 -0.03862 0.00741 0.15231 0.00740
|
|
3 3S -0.14483 -0.24857 0.03520 0.95077 0.00167
|
|
4 4S 0.51304 0.26479 -0.13413 -0.96442 -0.21012
|
|
5 5S -0.06219 0.26778 -0.43234 -0.57288 0.58627
|
|
6 6PX 0.00760 -0.01177 -0.00877 0.04463 -0.01463
|
|
7 6PY -0.00007 -0.00194 -0.02926 0.01105 -0.02535
|
|
8 6PZ 0.01087 -0.01325 -0.01284 0.02744 -0.00906
|
|
9 7PX 0.13142 -0.02237 -0.18823 0.28217 -0.16180
|
|
10 7PY -0.02786 0.01128 -0.35254 0.13852 -0.07995
|
|
11 7PZ -0.02407 -0.09246 -0.03226 0.18008 -0.08350
|
|
12 8PX -0.39974 -0.12409 0.61477 -0.75939 0.46418
|
|
13 8PY 0.18190 -0.08893 1.37820 -0.36487 -0.04946
|
|
14 8PZ 0.56257 0.39150 -0.15526 -0.48234 0.24226
|
|
15 9PX -0.22700 -0.00169 0.17456 -0.06165 0.39045
|
|
16 9PY 0.10253 -0.04038 0.52491 -0.15987 -0.21032
|
|
17 9PZ 0.20931 -0.08188 -0.26988 -0.19357 0.23839
|
|
18 10D 0 0.00712 0.00080 -0.00084 -0.00402 -0.00373
|
|
19 10D+1 0.00133 -0.00016 -0.00669 0.00279 0.00693
|
|
20 10D-1 -0.00736 0.00824 0.01679 0.01899 -0.01736
|
|
21 10D+2 -0.00128 0.00000 0.00665 0.00059 -0.00043
|
|
22 10D-2 0.00512 -0.00239 -0.01041 -0.00694 -0.00215
|
|
23 11D 0 -0.54090 -0.02005 0.17579 0.03015 0.13085
|
|
24 11D+1 -0.17735 -0.09863 0.18929 0.18360 -0.24304
|
|
25 11D-1 0.08966 -0.40924 -0.64320 -0.35190 0.55404
|
|
26 11D+2 0.27306 0.12707 -0.28736 0.07265 -0.08010
|
|
27 11D-2 -0.08202 -0.04296 0.07126 0.51576 0.39365
|
|
28 12D 0 0.93911 0.41842 -0.34936 0.03645 0.02073
|
|
29 12D+1 0.41220 0.29995 -0.03226 -0.68980 0.66563
|
|
30 12D-1 0.12147 0.51048 1.03920 -0.02401 -0.44778
|
|
31 12D+2 -0.52985 -0.48035 0.84122 -0.43729 0.25999
|
|
32 12D-2 0.23111 0.11960 0.47665 -0.91399 -0.63031
|
|
33 13F 0 -0.01629 -0.00522 0.01090 -0.02186 0.01528
|
|
34 13F+1 -0.03691 -0.02782 0.01926 0.00860 -0.01287
|
|
35 13F-1 -0.00169 0.02999 -0.01552 -0.00965 0.00312
|
|
36 13F+2 0.00928 -0.00620 -0.01660 0.01447 -0.00815
|
|
37 13F-2 0.00762 -0.00271 -0.02469 0.02013 0.02864
|
|
38 13F+3 0.01448 0.01156 -0.00800 0.00537 -0.00101
|
|
39 13F-3 -0.00171 -0.03017 0.00120 0.00672 0.00136
|
|
40 14F 0 0.26695 0.06144 -0.21609 0.39516 -0.23272
|
|
41 14F+1 0.64145 0.44357 -0.35171 -0.11578 0.20166
|
|
42 14F-1 0.08419 -0.42768 0.18616 0.06404 -0.04417
|
|
43 14F+2 -0.09822 0.05397 0.15374 -0.24315 0.16103
|
|
44 14F-2 -0.07606 0.07467 0.38562 -0.38030 -0.47073
|
|
45 14F+3 -0.24837 -0.24543 0.11209 -0.05212 0.10968
|
|
46 14F-3 0.01238 0.47804 0.07700 -0.18352 -0.07836
|
|
47 15G 0 -0.01303 0.00139 -0.00384 0.01352 -0.00693
|
|
48 15G+1 0.04070 0.01225 -0.02078 0.01441 -0.00022
|
|
49 15G-1 0.00514 -0.01022 -0.02376 0.01216 -0.01737
|
|
50 15G+2 0.03122 0.02445 -0.02189 -0.01102 0.01195
|
|
51 15G-2 0.01868 0.01807 0.00776 -0.00313 -0.00573
|
|
52 15G+3 -0.00901 -0.00301 0.00567 -0.01409 0.03426
|
|
53 15G-3 -0.00141 0.00924 0.01135 -0.01790 -0.04298
|
|
54 15G+4 -0.02266 -0.01525 0.00025 -0.00992 0.02239
|
|
55 15G-4 -0.01403 0.01178 0.02022 -0.00303 -0.00415
|
|
56 2 O 1S 0.00428 -0.00627 0.00286 -0.03044 -0.00464
|
|
57 2S -0.01953 0.03862 -0.00741 0.15231 0.00740
|
|
58 3S -0.14483 0.24857 -0.03520 0.95077 0.00167
|
|
59 4S 0.51304 -0.26479 0.13413 -0.96442 -0.21012
|
|
60 5S -0.06219 -0.26778 0.43234 -0.57288 0.58627
|
|
61 6PX -0.00760 -0.01177 -0.00877 -0.04463 0.01463
|
|
62 6PY 0.00007 -0.00194 -0.02926 -0.01105 0.02535
|
|
63 6PZ 0.01087 0.01325 0.01284 0.02744 -0.00906
|
|
64 7PX -0.13142 -0.02237 -0.18823 -0.28217 0.16180
|
|
65 7PY 0.02786 0.01128 -0.35254 -0.13852 0.07995
|
|
66 7PZ -0.02407 0.09246 0.03226 0.18008 -0.08350
|
|
67 8PX 0.39974 -0.12409 0.61477 0.75939 -0.46418
|
|
68 8PY -0.18190 -0.08893 1.37820 0.36487 0.04946
|
|
69 8PZ 0.56257 -0.39150 0.15526 -0.48234 0.24226
|
|
70 9PX 0.22700 -0.00169 0.17456 0.06165 -0.39045
|
|
71 9PY -0.10253 -0.04038 0.52491 0.15987 0.21032
|
|
72 9PZ 0.20931 0.08188 0.26988 -0.19357 0.23839
|
|
73 10D 0 0.00712 -0.00080 0.00084 -0.00402 -0.00373
|
|
74 10D+1 -0.00133 -0.00016 -0.00669 -0.00279 -0.00693
|
|
75 10D-1 0.00736 0.00824 0.01679 -0.01899 0.01736
|
|
76 10D+2 -0.00128 0.00000 -0.00665 0.00059 -0.00043
|
|
77 10D-2 0.00512 0.00239 0.01041 -0.00694 -0.00215
|
|
78 11D 0 -0.54090 0.02005 -0.17579 0.03015 0.13085
|
|
79 11D+1 0.17735 -0.09863 0.18929 -0.18360 0.24304
|
|
80 11D-1 -0.08966 -0.40924 -0.64320 0.35190 -0.55404
|
|
81 11D+2 0.27306 -0.12707 0.28736 0.07265 -0.08010
|
|
82 11D-2 -0.08202 0.04296 -0.07126 0.51576 0.39365
|
|
83 12D 0 0.93911 -0.41842 0.34936 0.03645 0.02073
|
|
84 12D+1 -0.41220 0.29995 -0.03226 0.68980 -0.66563
|
|
85 12D-1 -0.12147 0.51048 1.03920 0.02401 0.44778
|
|
86 12D+2 -0.52985 0.48035 -0.84122 -0.43729 0.25999
|
|
87 12D-2 0.23111 -0.11960 -0.47665 -0.91399 -0.63031
|
|
88 13F 0 -0.01629 0.00522 -0.01090 -0.02186 0.01528
|
|
89 13F+1 0.03691 -0.02782 0.01926 -0.00860 0.01287
|
|
90 13F-1 0.00169 0.02999 -0.01552 0.00965 -0.00312
|
|
91 13F+2 0.00928 0.00620 0.01660 0.01447 -0.00815
|
|
92 13F-2 0.00762 0.00271 0.02469 0.02013 0.02864
|
|
93 13F+3 -0.01448 0.01156 -0.00800 -0.00537 0.00101
|
|
94 13F-3 0.00171 -0.03017 0.00120 -0.00672 -0.00136
|
|
95 14F 0 0.26695 -0.06144 0.21609 0.39516 -0.23272
|
|
96 14F+1 -0.64145 0.44357 -0.35171 0.11578 -0.20166
|
|
97 14F-1 -0.08419 -0.42768 0.18616 -0.06404 0.04417
|
|
98 14F+2 -0.09822 -0.05397 -0.15374 -0.24315 0.16103
|
|
99 14F-2 -0.07606 -0.07467 -0.38562 -0.38030 -0.47073
|
|
100 14F+3 0.24837 -0.24543 0.11209 0.05212 -0.10968
|
|
101 14F-3 -0.01238 0.47804 0.07700 0.18352 0.07836
|
|
102 15G 0 -0.01303 -0.00139 0.00384 0.01352 -0.00693
|
|
103 15G+1 -0.04070 0.01225 -0.02078 -0.01441 0.00022
|
|
104 15G-1 -0.00514 -0.01022 -0.02376 -0.01216 0.01737
|
|
105 15G+2 0.03122 -0.02445 0.02189 -0.01102 0.01195
|
|
106 15G-2 0.01868 -0.01807 -0.00776 -0.00313 -0.00573
|
|
107 15G+3 0.00901 -0.00301 0.00567 0.01409 -0.03426
|
|
108 15G-3 0.00141 0.00924 0.01135 0.01790 0.04298
|
|
109 15G+4 -0.02266 0.01525 -0.00025 -0.00992 0.02239
|
|
110 15G-4 -0.01403 -0.01178 -0.02022 -0.00303 -0.00415
|
|
111 3 H 1S -0.01864 0.02484 0.04122 -0.06481 0.01339
|
|
112 2S 0.07913 -0.16333 -0.74033 1.29213 -0.52945
|
|
113 3S -0.26386 -0.05222 -0.15123 0.36986 -0.40934
|
|
114 4S 0.03457 -0.05038 -0.11781 0.02784 0.01817
|
|
115 5PX -0.05185 0.00857 0.05338 -0.07179 0.00827
|
|
116 5PY -0.00867 0.03306 0.04025 -0.04853 -0.02868
|
|
117 5PZ 0.02160 0.04907 -0.00406 -0.04835 0.01148
|
|
118 6PX 0.46295 0.25344 -0.05236 -0.22882 0.12533
|
|
119 6PY -0.08522 -0.24403 -0.47978 0.24558 0.41442
|
|
120 6PZ -0.42930 -0.38562 0.40971 -0.18245 -0.01451
|
|
121 7PX 0.49986 0.18396 -0.03262 -0.02100 -0.03901
|
|
122 7PY -0.13770 0.04328 -0.27843 0.06372 0.24457
|
|
123 7PZ -0.42647 -0.16510 0.28227 0.00465 -0.15782
|
|
124 8D 0 0.06788 0.01681 -0.02747 0.00867 -0.00295
|
|
125 8D+1 0.04142 -0.01651 -0.04820 0.09200 -0.01161
|
|
126 8D-1 0.00582 -0.01100 0.00280 -0.00361 -0.05171
|
|
127 8D+2 -0.02330 -0.04177 -0.01761 0.07770 0.00798
|
|
128 8D-2 -0.00716 0.04580 0.00504 0.01848 -0.07031
|
|
129 9D 0 0.32692 0.30470 -0.21535 -0.05144 0.10160
|
|
130 9D+1 0.06020 0.13502 -0.03237 -0.19819 0.17350
|
|
131 9D-1 0.24141 0.26258 0.08894 -0.16412 0.06859
|
|
132 9D+2 -0.41024 -0.00837 0.05518 -0.28478 0.06032
|
|
133 9D-2 -0.03909 -0.12321 0.43758 -0.19623 -0.11123
|
|
134 10F 0 -0.06180 -0.01703 0.02312 -0.02006 -0.03142
|
|
135 10F+1 -0.16189 -0.06840 0.09417 -0.03752 -0.00304
|
|
136 10F-1 -0.05198 0.02411 0.03738 0.02063 -0.00720
|
|
137 10F+2 -0.00116 0.02552 -0.01926 -0.06501 -0.07303
|
|
138 10F-2 -0.02186 -0.04219 -0.04356 0.03735 0.10746
|
|
139 10F+3 0.07313 0.07840 0.03299 -0.05050 -0.07130
|
|
140 10F-3 0.02498 -0.03957 -0.08423 -0.02269 0.07688
|
|
141 4 H 1S -0.01864 -0.02484 -0.04122 -0.06481 0.01339
|
|
142 2S 0.07913 0.16333 0.74033 1.29213 -0.52945
|
|
143 3S -0.26386 0.05222 0.15123 0.36986 -0.40934
|
|
144 4S 0.03457 0.05038 0.11781 0.02784 0.01817
|
|
145 5PX 0.05185 0.00857 0.05338 0.07179 -0.00827
|
|
146 5PY 0.00867 0.03306 0.04025 0.04853 0.02868
|
|
147 5PZ 0.02160 -0.04907 0.00406 -0.04835 0.01148
|
|
148 6PX -0.46295 0.25344 -0.05236 0.22882 -0.12533
|
|
149 6PY 0.08522 -0.24403 -0.47978 -0.24558 -0.41442
|
|
150 6PZ -0.42930 0.38562 -0.40971 -0.18245 -0.01451
|
|
151 7PX -0.49986 0.18396 -0.03262 0.02100 0.03901
|
|
152 7PY 0.13770 0.04328 -0.27843 -0.06372 -0.24457
|
|
153 7PZ -0.42647 0.16510 -0.28227 0.00465 -0.15782
|
|
154 8D 0 0.06788 -0.01681 0.02747 0.00867 -0.00295
|
|
155 8D+1 -0.04142 -0.01651 -0.04820 -0.09200 0.01161
|
|
156 8D-1 -0.00582 -0.01100 0.00280 0.00361 0.05171
|
|
157 8D+2 -0.02330 0.04177 0.01761 0.07770 0.00798
|
|
158 8D-2 -0.00716 -0.04580 -0.00504 0.01848 -0.07031
|
|
159 9D 0 0.32692 -0.30470 0.21535 -0.05144 0.10160
|
|
160 9D+1 -0.06020 0.13502 -0.03237 0.19819 -0.17350
|
|
161 9D-1 -0.24141 0.26258 0.08894 0.16412 -0.06859
|
|
162 9D+2 -0.41024 0.00837 -0.05518 -0.28478 0.06032
|
|
163 9D-2 -0.03909 0.12321 -0.43758 -0.19623 -0.11123
|
|
164 10F 0 -0.06180 0.01703 -0.02312 -0.02006 -0.03142
|
|
165 10F+1 0.16189 -0.06840 0.09417 0.03752 0.00304
|
|
166 10F-1 0.05198 0.02411 0.03738 -0.02063 0.00720
|
|
167 10F+2 -0.00116 -0.02552 0.01926 -0.06501 -0.07303
|
|
168 10F-2 -0.02186 0.04219 0.04356 0.03735 0.10746
|
|
169 10F+3 -0.07313 0.07840 0.03299 0.05050 0.07130
|
|
170 10F-3 -0.02498 -0.03957 -0.08423 0.02269 -0.07688
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 4.48080 4.57606 4.63930 4.74224 4.78379
|
|
1 1 O 1S 0.01699 -0.02167 -0.00863 0.01041 0.00279
|
|
2 2S -0.08506 0.09957 0.04265 -0.04161 -0.03504
|
|
3 3S -0.51746 0.55461 0.15586 -0.30856 -0.52542
|
|
4 4S 0.03971 0.01466 1.01725 0.66021 2.02017
|
|
5 5S 1.24698 0.15420 -0.07888 -0.30602 -0.12332
|
|
6 6PX -0.03372 0.05199 0.02670 0.00848 -0.04081
|
|
7 6PY -0.00716 -0.01746 0.01198 0.01827 -0.04846
|
|
8 6PZ -0.02241 0.01287 0.04556 -0.04441 0.01168
|
|
9 7PX -0.22575 0.39154 0.39911 0.19947 -0.19110
|
|
10 7PY -0.04215 -0.00730 0.25025 0.18254 -0.09183
|
|
11 7PZ -0.15802 0.18777 0.36753 -0.28332 0.15780
|
|
12 8PX 0.52048 -0.72007 -0.66354 -0.62289 1.68409
|
|
13 8PY 0.00744 0.09414 -0.95741 -0.73121 0.09199
|
|
14 8PZ 0.37262 -0.40441 -0.58756 1.40088 0.00504
|
|
15 9PX 0.41408 -0.41331 -0.21234 -0.17550 0.27792
|
|
16 9PY -0.31296 -0.14222 -0.34995 -0.16422 0.18277
|
|
17 9PZ 0.19938 0.00652 -0.48534 0.09955 -0.05793
|
|
18 10D 0 -0.00717 0.00955 -0.00020 -0.01861 0.02345
|
|
19 10D+1 0.00784 -0.00560 -0.00216 -0.01190 -0.01561
|
|
20 10D-1 0.00136 -0.01983 0.01668 -0.00919 -0.00313
|
|
21 10D+2 -0.00721 0.01112 0.00248 0.00463 0.00635
|
|
22 10D-2 -0.01867 0.01269 -0.01755 0.00061 -0.02181
|
|
23 11D 0 0.17947 -0.17704 -0.05058 0.47514 -0.43468
|
|
24 11D+1 -0.46220 0.32457 0.29716 0.30764 0.40663
|
|
25 11D-1 0.03693 0.50860 -0.28596 0.06743 0.07855
|
|
26 11D+2 0.10921 -0.11187 0.17165 -0.07658 0.03641
|
|
27 11D-2 0.58570 -0.14933 0.54250 0.05368 0.32592
|
|
28 12D 0 -0.29906 0.05666 -0.06305 0.50343 -0.12143
|
|
29 12D+1 0.84827 -0.91424 -0.74590 0.29064 -0.15992
|
|
30 12D-1 0.04167 -0.35085 0.44054 -0.56022 -0.08294
|
|
31 12D+2 0.32539 -0.28382 -0.97854 -0.48426 0.65807
|
|
32 12D-2 -0.29245 0.61551 -0.67365 -0.49373 -0.82000
|
|
33 13F 0 0.02117 -0.01452 -0.03738 0.00771 0.00186
|
|
34 13F+1 0.00022 0.00447 0.01121 -0.04256 0.03970
|
|
35 13F-1 -0.00473 0.00883 -0.01017 -0.01533 0.01629
|
|
36 13F+2 -0.02309 0.02877 0.01278 0.02759 0.00631
|
|
37 13F-2 -0.00751 -0.01752 0.01722 0.00612 0.00478
|
|
38 13F+3 0.00331 -0.01605 0.01696 0.01473 0.04626
|
|
39 13F-3 0.00448 0.00804 0.00477 0.02257 0.01140
|
|
40 14F 0 -0.33681 0.17145 0.52889 -0.11510 -0.22535
|
|
41 14F+1 0.02436 -0.13262 -0.17391 0.80823 -0.57515
|
|
42 14F-1 0.06075 -0.12270 0.13886 0.22779 -0.25927
|
|
43 14F+2 0.42012 -0.55979 -0.21358 -0.27529 0.14986
|
|
44 14F-2 0.09678 0.28999 -0.26509 -0.13317 -0.02011
|
|
45 14F+3 -0.01545 0.16448 -0.38275 -0.24952 -0.48870
|
|
46 14F-3 -0.04481 -0.13267 -0.06149 -0.36044 -0.13034
|
|
47 15G 0 -0.01230 0.01823 0.01737 -0.00529 0.01158
|
|
48 15G+1 -0.00218 0.00353 0.01953 0.00910 -0.00380
|
|
49 15G-1 0.00096 -0.01876 0.00886 -0.00344 -0.00319
|
|
50 15G+2 0.02007 -0.01058 -0.00651 0.00696 0.00663
|
|
51 15G-2 -0.00765 -0.00369 -0.01638 -0.00803 -0.00923
|
|
52 15G+3 0.03278 -0.02598 -0.01988 -0.00738 0.00085
|
|
53 15G-3 0.00163 -0.02134 -0.02022 -0.01569 -0.00831
|
|
54 15G+4 0.02192 0.01145 -0.00127 0.00770 0.01145
|
|
55 15G-4 -0.02386 0.00232 -0.03574 -0.00986 -0.01318
|
|
56 2 O 1S -0.01699 -0.02167 0.00863 -0.01041 0.00279
|
|
57 2S 0.08506 0.09957 -0.04265 0.04161 -0.03504
|
|
58 3S 0.51746 0.55461 -0.15586 0.30856 -0.52542
|
|
59 4S -0.03971 0.01466 -1.01725 -0.66021 2.02017
|
|
60 5S -1.24698 0.15420 0.07888 0.30602 -0.12332
|
|
61 6PX -0.03372 -0.05199 0.02670 0.00848 0.04081
|
|
62 6PY -0.00716 0.01746 0.01198 0.01827 0.04846
|
|
63 6PZ 0.02241 0.01287 -0.04556 0.04441 0.01168
|
|
64 7PX -0.22575 -0.39154 0.39911 0.19947 0.19110
|
|
65 7PY -0.04215 0.00730 0.25025 0.18254 0.09183
|
|
66 7PZ 0.15802 0.18777 -0.36753 0.28332 0.15780
|
|
67 8PX 0.52048 0.72007 -0.66354 -0.62289 -1.68409
|
|
68 8PY 0.00744 -0.09414 -0.95741 -0.73121 -0.09199
|
|
69 8PZ -0.37262 -0.40441 0.58756 -1.40088 0.00504
|
|
70 9PX 0.41408 0.41331 -0.21234 -0.17550 -0.27792
|
|
71 9PY -0.31296 0.14222 -0.34995 -0.16422 -0.18277
|
|
72 9PZ -0.19938 0.00652 0.48534 -0.09955 -0.05793
|
|
73 10D 0 0.00717 0.00955 0.00020 0.01861 0.02345
|
|
74 10D+1 0.00784 0.00560 -0.00216 -0.01190 0.01561
|
|
75 10D-1 0.00136 0.01983 0.01668 -0.00919 0.00313
|
|
76 10D+2 0.00721 0.01112 -0.00248 -0.00463 0.00635
|
|
77 10D-2 0.01867 0.01269 0.01755 -0.00061 -0.02181
|
|
78 11D 0 -0.17947 -0.17704 0.05058 -0.47514 -0.43468
|
|
79 11D+1 -0.46220 -0.32457 0.29716 0.30764 -0.40663
|
|
80 11D-1 0.03693 -0.50860 -0.28596 0.06743 -0.07855
|
|
81 11D+2 -0.10921 -0.11187 -0.17165 0.07658 0.03641
|
|
82 11D-2 -0.58570 -0.14933 -0.54250 -0.05368 0.32592
|
|
83 12D 0 0.29906 0.05666 0.06305 -0.50343 -0.12143
|
|
84 12D+1 0.84827 0.91424 -0.74590 0.29064 0.15992
|
|
85 12D-1 0.04167 0.35085 0.44054 -0.56022 0.08294
|
|
86 12D+2 -0.32539 -0.28382 0.97854 0.48426 0.65807
|
|
87 12D-2 0.29245 0.61551 0.67365 0.49373 -0.82000
|
|
88 13F 0 -0.02117 -0.01452 0.03738 -0.00771 0.00186
|
|
89 13F+1 0.00022 -0.00447 0.01121 -0.04256 -0.03970
|
|
90 13F-1 -0.00473 -0.00883 -0.01017 -0.01533 -0.01629
|
|
91 13F+2 0.02309 0.02877 -0.01278 -0.02759 0.00631
|
|
92 13F-2 0.00751 -0.01752 -0.01722 -0.00612 0.00478
|
|
93 13F+3 0.00331 0.01605 0.01696 0.01473 -0.04626
|
|
94 13F-3 0.00448 -0.00804 0.00477 0.02257 -0.01140
|
|
95 14F 0 0.33681 0.17145 -0.52889 0.11510 -0.22535
|
|
96 14F+1 0.02436 0.13262 -0.17391 0.80823 0.57515
|
|
97 14F-1 0.06075 0.12270 0.13886 0.22779 0.25927
|
|
98 14F+2 -0.42012 -0.55979 0.21358 0.27529 0.14986
|
|
99 14F-2 -0.09678 0.28999 0.26509 0.13317 -0.02011
|
|
100 14F+3 -0.01545 -0.16448 -0.38275 -0.24952 0.48870
|
|
101 14F-3 -0.04481 0.13267 -0.06149 -0.36044 0.13034
|
|
102 15G 0 0.01230 0.01823 -0.01737 0.00529 0.01158
|
|
103 15G+1 -0.00218 -0.00353 0.01953 0.00910 0.00380
|
|
104 15G-1 0.00096 0.01876 0.00886 -0.00344 0.00319
|
|
105 15G+2 -0.02007 -0.01058 0.00651 -0.00696 0.00663
|
|
106 15G-2 0.00765 -0.00369 0.01638 0.00803 -0.00923
|
|
107 15G+3 0.03278 0.02598 -0.01988 -0.00738 -0.00085
|
|
108 15G-3 0.00163 0.02134 -0.02022 -0.01569 0.00831
|
|
109 15G+4 -0.02192 0.01145 0.00127 -0.00770 0.01145
|
|
110 15G-4 0.02386 0.00232 0.03574 0.00986 -0.01318
|
|
111 3 H 1S 0.03752 -0.04914 -0.10541 -0.06228 -0.11031
|
|
112 2S -1.08785 1.31902 1.66347 0.05887 -0.51638
|
|
113 3S -0.30250 -0.87338 -0.65871 0.14986 -0.87946
|
|
114 4S -0.02247 -0.00537 0.12496 0.13192 0.15739
|
|
115 5PX 0.05041 -0.04955 -0.10529 -0.10035 -0.10462
|
|
116 5PY 0.02534 0.05201 0.00779 -0.04872 -0.05853
|
|
117 5PZ 0.02159 -0.04928 -0.05826 0.04291 -0.12338
|
|
118 6PX 0.14989 -0.07164 0.08908 0.78134 0.47324
|
|
119 6PY 0.08575 -0.52948 -0.09851 0.51755 0.34789
|
|
120 6PZ 0.16832 0.09771 -0.05376 -0.82022 1.04203
|
|
121 7PX -0.26258 0.52904 0.47443 0.07546 0.02678
|
|
122 7PY 0.19646 0.42545 0.44007 0.16892 0.00075
|
|
123 7PZ -0.09673 0.34645 0.31376 -0.47242 0.32251
|
|
124 8D 0 0.01228 -0.01574 0.00934 -0.04846 0.00359
|
|
125 8D+1 -0.05379 0.07188 0.10168 -0.01622 0.00418
|
|
126 8D-1 -0.03865 0.02383 0.00938 -0.00165 -0.00574
|
|
127 8D+2 -0.05361 0.07168 0.06102 0.00344 -0.04306
|
|
128 8D-2 -0.05899 0.00936 0.02102 0.00911 -0.02599
|
|
129 9D 0 0.02138 0.02547 0.14948 0.91323 -0.38596
|
|
130 9D+1 0.21030 -0.44003 -0.52563 0.34208 -0.50857
|
|
131 9D-1 0.03653 0.00985 -0.24686 -0.04899 -0.14178
|
|
132 9D+2 0.38091 -0.24073 -0.28052 -0.33808 0.05608
|
|
133 9D-2 0.17864 -0.04508 -0.22953 -0.36941 0.00270
|
|
134 10F 0 -0.03203 0.02400 0.01553 -0.05703 -0.01237
|
|
135 10F+1 -0.02026 0.06713 -0.03688 -0.01761 0.05538
|
|
136 10F-1 0.02048 0.00717 0.05757 -0.00939 -0.01345
|
|
137 10F+2 -0.00088 -0.03534 0.05522 0.00580 0.09228
|
|
138 10F-2 0.07941 -0.03386 0.01895 0.06277 0.11946
|
|
139 10F+3 -0.01531 0.05013 0.03198 0.05359 0.05024
|
|
140 10F-3 0.05314 0.03274 0.05341 0.04624 0.02522
|
|
141 4 H 1S -0.03752 -0.04914 0.10541 0.06228 -0.11031
|
|
142 2S 1.08785 1.31902 -1.66347 -0.05887 -0.51638
|
|
143 3S 0.30250 -0.87338 0.65871 -0.14986 -0.87946
|
|
144 4S 0.02247 -0.00537 -0.12496 -0.13192 0.15739
|
|
145 5PX 0.05041 0.04955 -0.10529 -0.10035 0.10462
|
|
146 5PY 0.02534 -0.05201 0.00779 -0.04872 0.05853
|
|
147 5PZ -0.02159 -0.04928 0.05826 -0.04291 -0.12338
|
|
148 6PX 0.14989 0.07164 0.08908 0.78134 -0.47324
|
|
149 6PY 0.08575 0.52948 -0.09851 0.51755 -0.34789
|
|
150 6PZ -0.16832 0.09771 0.05376 0.82022 1.04203
|
|
151 7PX -0.26258 -0.52904 0.47443 0.07546 -0.02678
|
|
152 7PY 0.19646 -0.42545 0.44007 0.16892 -0.00075
|
|
153 7PZ 0.09673 0.34645 -0.31376 0.47242 0.32251
|
|
154 8D 0 -0.01228 -0.01574 -0.00934 0.04846 0.00359
|
|
155 8D+1 -0.05379 -0.07188 0.10168 -0.01622 -0.00418
|
|
156 8D-1 -0.03865 -0.02383 0.00938 -0.00165 0.00574
|
|
157 8D+2 0.05361 0.07168 -0.06102 -0.00344 -0.04306
|
|
158 8D-2 0.05899 0.00936 -0.02102 -0.00911 -0.02599
|
|
159 9D 0 -0.02138 0.02547 -0.14948 -0.91323 -0.38596
|
|
160 9D+1 0.21030 0.44003 -0.52563 0.34208 0.50857
|
|
161 9D-1 0.03653 -0.00985 -0.24686 -0.04899 0.14178
|
|
162 9D+2 -0.38091 -0.24073 0.28052 0.33808 0.05608
|
|
163 9D-2 -0.17864 -0.04508 0.22953 0.36941 0.00270
|
|
164 10F 0 0.03203 0.02400 -0.01553 0.05703 -0.01237
|
|
165 10F+1 -0.02026 -0.06713 -0.03688 -0.01761 -0.05538
|
|
166 10F-1 0.02048 -0.00717 0.05757 -0.00939 0.01345
|
|
167 10F+2 0.00088 -0.03534 -0.05522 -0.00580 0.09228
|
|
168 10F-2 -0.07941 -0.03386 -0.01895 -0.06277 0.11946
|
|
169 10F+3 -0.01531 -0.05013 0.03198 0.05359 -0.05024
|
|
170 10F-3 0.05314 -0.03274 0.05341 0.04624 -0.02522
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 4.82878 4.84865 4.87072 4.97142 5.20537
|
|
1 1 O 1S -0.02111 0.01740 0.01046 -0.00716 0.00202
|
|
2 2S 0.08940 -0.09390 -0.03667 0.02274 -0.06941
|
|
3 3S 0.64322 -0.68442 -0.06706 -0.04386 -0.72260
|
|
4 4S -1.32996 1.23017 -0.68284 0.94196 1.73684
|
|
5 5S 0.06996 -0.96724 -1.05688 0.18093 -0.35472
|
|
6 6PX 0.02124 0.00594 0.00176 0.01272 0.00203
|
|
7 6PY -0.04550 -0.04401 0.00078 -0.02740 -0.09724
|
|
8 6PZ 0.01125 -0.00515 0.02166 -0.01960 -0.00689
|
|
9 7PX 0.01556 0.06578 -0.05081 0.09255 -0.05396
|
|
10 7PY -0.37720 -0.27019 -0.13146 -0.14846 -0.14266
|
|
11 7PZ -0.00414 -0.14918 0.12936 -0.05651 -0.10515
|
|
12 8PX -0.71786 -0.51910 -0.44606 0.60222 0.41726
|
|
13 8PY 1.54079 0.87756 0.57744 0.88790 -0.75340
|
|
14 8PZ -0.19299 0.79965 -1.31255 0.39241 0.40174
|
|
15 9PX -0.08787 -0.05855 -0.18899 -0.10146 0.09658
|
|
16 9PY 0.14706 0.56680 0.23092 -0.00026 0.55111
|
|
17 9PZ 0.03522 -0.13568 -0.35875 0.13763 0.00500
|
|
18 10D 0 -0.00283 -0.00045 0.01011 0.01328 0.02485
|
|
19 10D+1 0.00746 -0.01032 0.01758 -0.00505 -0.00947
|
|
20 10D-1 -0.00320 0.00065 0.00398 -0.02516 0.00844
|
|
21 10D+2 0.01767 0.02465 -0.00184 -0.00031 0.03049
|
|
22 10D-2 -0.00485 -0.01376 -0.00063 -0.01347 0.01879
|
|
23 11D 0 0.18007 0.02636 -0.29821 -0.20548 -0.40742
|
|
24 11D+1 -0.07012 0.09301 -0.51073 0.25378 0.10551
|
|
25 11D-1 0.31470 -0.09775 -0.12021 0.32795 -0.25412
|
|
26 11D+2 -0.42752 -0.49544 -0.00116 0.22146 -0.52145
|
|
27 11D-2 0.07840 0.41286 0.22764 0.26205 -0.20094
|
|
28 12D 0 0.31923 0.65902 -0.64549 -0.28344 0.47835
|
|
29 12D+1 -0.09914 0.29740 -0.33850 -0.33980 0.49023
|
|
30 12D-1 0.80132 0.79279 0.33695 -0.58262 -0.08224
|
|
31 12D+2 -0.24025 0.04400 0.16061 -0.20951 1.27917
|
|
32 12D-2 0.81111 0.44466 0.82447 0.55494 0.14509
|
|
33 13F 0 -0.01809 -0.00538 0.01278 0.03310 0.00620
|
|
34 13F+1 -0.01584 -0.02637 0.03193 0.01941 -0.01200
|
|
35 13F-1 -0.00179 -0.00068 0.00771 0.00455 0.01705
|
|
36 13F+2 -0.01322 0.00717 0.00123 0.06031 -0.01376
|
|
37 13F-2 -0.03054 -0.04099 -0.02347 -0.00810 0.01157
|
|
38 13F+3 0.01746 0.02051 -0.03220 0.01007 -0.04721
|
|
39 13F-3 -0.02750 0.00377 -0.02007 -0.02197 0.02435
|
|
40 14F 0 0.38880 0.15815 -0.16812 -0.61436 -0.09606
|
|
41 14F+1 0.24570 0.57328 -0.70274 -0.33950 0.21773
|
|
42 14F-1 0.05853 0.11684 -0.08164 -0.06437 -0.36026
|
|
43 14F+2 0.02490 -0.03107 -0.18708 -0.78604 0.41744
|
|
44 14F-2 0.60822 0.75415 0.39306 0.30933 -0.35549
|
|
45 14F+3 -0.44336 -0.34771 0.47368 -0.10418 0.84731
|
|
46 14F-3 0.48427 0.17198 0.46918 0.51948 -0.52892
|
|
47 15G 0 0.00119 -0.00439 -0.00432 0.01080 0.01003
|
|
48 15G+1 0.00280 0.00199 -0.01393 -0.00287 -0.00403
|
|
49 15G-1 0.01078 0.00901 0.00610 -0.01892 0.00403
|
|
50 15G+2 -0.00210 0.02419 -0.00402 -0.00954 0.03839
|
|
51 15G-2 0.00323 0.01389 0.00231 0.00316 -0.00060
|
|
52 15G+3 0.00823 -0.01124 -0.00562 -0.00751 0.03211
|
|
53 15G-3 0.02396 0.01189 0.00587 -0.00198 -0.00927
|
|
54 15G+4 -0.01848 0.00705 0.00503 -0.00646 0.04509
|
|
55 15G-4 0.00639 0.01185 0.02350 -0.00162 0.00447
|
|
56 2 O 1S 0.02111 0.01740 0.01046 0.00716 0.00202
|
|
57 2S -0.08940 -0.09390 -0.03667 -0.02274 -0.06941
|
|
58 3S -0.64322 -0.68442 -0.06706 0.04386 -0.72260
|
|
59 4S 1.32996 1.23017 -0.68284 -0.94196 1.73684
|
|
60 5S -0.06996 -0.96724 -1.05688 -0.18093 -0.35472
|
|
61 6PX 0.02124 -0.00594 -0.00176 0.01272 -0.00203
|
|
62 6PY -0.04550 0.04401 -0.00078 -0.02740 0.09724
|
|
63 6PZ -0.01125 -0.00515 0.02166 0.01960 -0.00689
|
|
64 7PX 0.01556 -0.06578 0.05081 0.09255 0.05396
|
|
65 7PY -0.37720 0.27019 0.13146 -0.14846 0.14266
|
|
66 7PZ 0.00414 -0.14918 0.12936 0.05651 -0.10515
|
|
67 8PX -0.71786 0.51910 0.44606 0.60222 -0.41726
|
|
68 8PY 1.54079 -0.87756 -0.57744 0.88790 0.75340
|
|
69 8PZ 0.19299 0.79965 -1.31255 -0.39241 0.40174
|
|
70 9PX -0.08787 0.05855 0.18899 -0.10146 -0.09658
|
|
71 9PY 0.14706 -0.56680 -0.23092 -0.00026 -0.55111
|
|
72 9PZ -0.03522 -0.13568 -0.35875 -0.13763 0.00500
|
|
73 10D 0 0.00283 -0.00045 0.01011 -0.01328 0.02485
|
|
74 10D+1 0.00746 0.01032 -0.01758 -0.00505 0.00947
|
|
75 10D-1 -0.00320 -0.00065 -0.00398 -0.02516 -0.00844
|
|
76 10D+2 -0.01767 0.02465 -0.00184 0.00031 0.03049
|
|
77 10D-2 0.00485 -0.01376 -0.00063 0.01347 0.01879
|
|
78 11D 0 -0.18007 0.02636 -0.29821 0.20548 -0.40742
|
|
79 11D+1 -0.07012 -0.09301 0.51073 0.25378 -0.10551
|
|
80 11D-1 0.31470 0.09775 0.12021 0.32795 0.25412
|
|
81 11D+2 0.42752 -0.49544 -0.00116 -0.22146 -0.52145
|
|
82 11D-2 -0.07840 0.41286 0.22764 -0.26205 -0.20094
|
|
83 12D 0 -0.31923 0.65902 -0.64549 0.28344 0.47835
|
|
84 12D+1 -0.09914 -0.29740 0.33850 -0.33980 -0.49023
|
|
85 12D-1 0.80132 -0.79279 -0.33695 -0.58262 0.08224
|
|
86 12D+2 0.24025 0.04400 0.16061 0.20951 1.27917
|
|
87 12D-2 -0.81111 0.44466 0.82447 -0.55494 0.14509
|
|
88 13F 0 0.01809 -0.00538 0.01278 -0.03310 0.00620
|
|
89 13F+1 -0.01584 0.02637 -0.03193 0.01941 0.01200
|
|
90 13F-1 -0.00179 0.00068 -0.00771 0.00455 -0.01705
|
|
91 13F+2 0.01322 0.00717 0.00123 -0.06031 -0.01376
|
|
92 13F-2 0.03054 -0.04099 -0.02347 0.00810 0.01157
|
|
93 13F+3 0.01746 -0.02051 0.03220 0.01007 0.04721
|
|
94 13F-3 -0.02750 -0.00377 0.02007 -0.02197 -0.02435
|
|
95 14F 0 -0.38880 0.15815 -0.16812 0.61436 -0.09606
|
|
96 14F+1 0.24570 -0.57328 0.70274 -0.33950 -0.21773
|
|
97 14F-1 0.05853 -0.11684 0.08164 -0.06437 0.36026
|
|
98 14F+2 -0.02490 -0.03107 -0.18708 0.78604 0.41744
|
|
99 14F-2 -0.60822 0.75415 0.39306 -0.30933 -0.35549
|
|
100 14F+3 -0.44336 0.34771 -0.47368 -0.10418 -0.84731
|
|
101 14F-3 0.48427 -0.17198 -0.46918 0.51948 0.52892
|
|
102 15G 0 -0.00119 -0.00439 -0.00432 -0.01080 0.01003
|
|
103 15G+1 0.00280 -0.00199 0.01393 -0.00287 0.00403
|
|
104 15G-1 0.01078 -0.00901 -0.00610 -0.01892 -0.00403
|
|
105 15G+2 0.00210 0.02419 -0.00402 0.00954 0.03839
|
|
106 15G-2 -0.00323 0.01389 0.00231 -0.00316 -0.00060
|
|
107 15G+3 0.00823 0.01124 0.00562 -0.00751 -0.03211
|
|
108 15G-3 0.02396 -0.01189 -0.00587 -0.00198 0.00927
|
|
109 15G+4 0.01848 0.00705 0.00503 0.00646 0.04509
|
|
110 15G-4 -0.00639 0.01185 0.02350 0.00162 0.00447
|
|
111 3 H 1S 0.06988 0.02095 0.06966 -0.07980 0.05780
|
|
112 2S 0.12218 -0.75766 -0.07192 -0.06588 -1.15449
|
|
113 3S 0.41900 0.90463 1.75248 -0.68170 0.18403
|
|
114 4S -0.08893 0.04280 -0.03944 0.15670 -0.01837
|
|
115 5PX 0.01611 -0.03937 0.12004 -0.09024 0.04796
|
|
116 5PY 0.10824 0.06493 0.08908 0.02008 -0.07632
|
|
117 5PZ 0.07473 0.05920 -0.02321 -0.10845 0.01741
|
|
118 6PX 0.08821 0.75455 -0.94978 0.41580 0.06470
|
|
119 6PY -1.26364 -0.79765 -0.82566 -0.62502 0.86685
|
|
120 6PZ -0.59408 -0.54741 0.57836 0.80955 0.14936
|
|
121 7PX 0.13687 -0.11326 -0.77126 0.19987 -0.15786
|
|
122 7PY -0.56882 -0.78608 -0.62330 -0.34385 0.00585
|
|
123 7PZ -0.16536 -0.39724 0.07402 0.29329 -0.04005
|
|
124 8D 0 -0.01184 0.00192 0.05042 -0.00640 0.01848
|
|
125 8D+1 0.00737 -0.04303 0.00041 0.01821 -0.05325
|
|
126 8D-1 -0.02730 -0.04018 -0.00939 -0.02107 -0.02616
|
|
127 8D+2 0.05293 0.00047 -0.00352 -0.00368 -0.01960
|
|
128 8D-2 -0.02445 -0.04260 -0.02955 -0.00887 -0.01497
|
|
129 9D 0 0.21391 0.40467 -0.86460 -0.34023 -0.12518
|
|
130 9D+1 0.17231 0.29516 -0.11632 -0.58744 0.25092
|
|
131 9D-1 0.69471 0.51349 0.22450 0.34194 -0.31667
|
|
132 9D+2 -0.52772 -0.61738 0.39218 -0.25152 0.18335
|
|
133 9D-2 0.77065 0.69616 0.75677 0.47767 -0.47603
|
|
134 10F 0 0.05392 -0.03235 0.00659 -0.01460 -0.01336
|
|
135 10F+1 -0.04975 -0.06370 0.04157 0.07471 -0.01716
|
|
136 10F-1 0.01386 -0.03621 0.02660 -0.02630 0.01917
|
|
137 10F+2 -0.02843 0.04379 -0.04516 0.05386 -0.04422
|
|
138 10F-2 -0.10146 -0.01259 -0.06763 0.01480 0.09609
|
|
139 10F+3 -0.03652 0.03957 -0.04316 0.07312 -0.05129
|
|
140 10F-3 -0.06713 -0.02075 -0.03503 -0.04506 0.05268
|
|
141 4 H 1S -0.06988 0.02095 0.06966 0.07980 0.05780
|
|
142 2S -0.12218 -0.75766 -0.07192 0.06588 -1.15449
|
|
143 3S -0.41900 0.90463 1.75248 0.68170 0.18403
|
|
144 4S 0.08893 0.04280 -0.03944 -0.15670 -0.01837
|
|
145 5PX 0.01611 0.03937 -0.12004 -0.09024 -0.04796
|
|
146 5PY 0.10824 -0.06493 -0.08908 0.02008 0.07632
|
|
147 5PZ -0.07473 0.05920 -0.02321 0.10845 0.01741
|
|
148 6PX 0.08821 -0.75455 0.94978 0.41580 -0.06470
|
|
149 6PY -1.26364 0.79765 0.82566 -0.62502 -0.86685
|
|
150 6PZ 0.59408 -0.54741 0.57836 -0.80955 0.14936
|
|
151 7PX 0.13687 0.11326 0.77126 0.19987 0.15786
|
|
152 7PY -0.56882 0.78608 0.62330 -0.34385 -0.00585
|
|
153 7PZ 0.16536 -0.39724 0.07402 -0.29329 -0.04005
|
|
154 8D 0 0.01184 0.00192 0.05042 0.00640 0.01848
|
|
155 8D+1 0.00737 0.04303 -0.00041 0.01821 0.05325
|
|
156 8D-1 -0.02730 0.04018 0.00939 -0.02107 0.02616
|
|
157 8D+2 -0.05293 0.00047 -0.00352 0.00368 -0.01960
|
|
158 8D-2 0.02445 -0.04260 -0.02955 0.00887 -0.01497
|
|
159 9D 0 -0.21391 0.40467 -0.86460 0.34023 -0.12518
|
|
160 9D+1 0.17231 -0.29516 0.11632 -0.58744 -0.25092
|
|
161 9D-1 0.69471 -0.51349 -0.22450 0.34194 0.31667
|
|
162 9D+2 0.52772 -0.61738 0.39218 0.25152 0.18335
|
|
163 9D-2 -0.77065 0.69616 0.75677 -0.47767 -0.47603
|
|
164 10F 0 -0.05392 -0.03235 0.00659 0.01460 -0.01336
|
|
165 10F+1 -0.04975 0.06370 -0.04157 0.07471 0.01716
|
|
166 10F-1 0.01386 0.03621 -0.02660 -0.02630 -0.01917
|
|
167 10F+2 0.02843 0.04379 -0.04516 -0.05386 -0.04422
|
|
168 10F-2 0.10146 -0.01259 -0.06763 -0.01480 0.09609
|
|
169 10F+3 -0.03652 -0.03957 0.04316 0.07312 0.05129
|
|
170 10F-3 -0.06713 0.02075 0.03503 -0.04506 -0.05268
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 5.36023 5.41475 6.10872 6.11516 6.15140
|
|
1 1 O 1S 0.01324 -0.01927 -0.00514 -0.01890 0.01722
|
|
2 2S -0.09083 0.10260 0.01635 0.08579 -0.07903
|
|
3 3S -1.19884 1.23357 0.14590 0.66262 -0.63083
|
|
4 4S 4.02305 -3.98840 -0.35018 -0.94279 0.91699
|
|
5 5S 2.12547 -3.30481 -0.44481 -0.81129 1.02492
|
|
6 6PX -0.01464 0.00380 -0.00219 -0.01012 0.00689
|
|
7 6PY -0.03158 -0.00822 -0.02193 -0.05747 0.05035
|
|
8 6PZ 0.01219 0.01687 0.00045 0.00457 -0.01623
|
|
9 7PX -0.04960 -0.09585 0.01429 -0.05632 0.02236
|
|
10 7PY -0.16491 -0.00831 0.00456 -0.29165 0.26184
|
|
11 7PZ 0.08891 0.02073 0.01763 -0.04113 -0.00428
|
|
12 8PX 3.07072 -2.83746 -0.30646 -0.01314 0.19839
|
|
13 8PY 1.30757 -0.85372 -0.15071 1.09504 -0.96340
|
|
14 8PZ 1.72705 -2.14165 -0.22979 0.02356 0.11996
|
|
15 9PX 0.54578 -0.82343 -0.11946 0.08651 0.01493
|
|
16 9PY 0.21509 0.09292 -0.03782 0.39011 -0.32832
|
|
17 9PZ 0.31878 -0.66074 -0.04158 -0.00386 0.04154
|
|
18 10D 0 0.00823 0.00338 0.00040 0.00736 -0.00324
|
|
19 10D+1 -0.04005 0.03898 0.00261 0.00236 -0.00390
|
|
20 10D-1 0.00029 0.00999 0.00675 -0.00239 -0.00946
|
|
21 10D+2 -0.01844 0.03918 0.00374 0.01498 -0.01556
|
|
22 10D-2 -0.01432 0.00556 0.00412 -0.00186 -0.00546
|
|
23 11D 0 -0.02027 -0.02434 -0.04533 0.10737 -0.05180
|
|
24 11D+1 0.89833 -0.82661 -0.03682 -0.07739 0.02967
|
|
25 11D-1 0.17777 -0.17525 0.06268 -0.09300 0.01135
|
|
26 11D+2 0.63266 -0.73949 -0.04853 0.08866 -0.12263
|
|
27 11D-2 0.15433 -0.26265 0.00183 -0.02520 -0.01306
|
|
28 12D 0 0.06753 0.19197 0.10479 0.28647 -0.42187
|
|
29 12D+1 0.85467 -0.90809 -0.11410 0.06678 0.00589
|
|
30 12D-1 0.76554 -0.19079 -0.09701 0.02976 -0.11574
|
|
31 12D+2 0.68785 -0.45911 -0.05439 0.55850 -0.38674
|
|
32 12D-2 0.51596 -0.79173 -0.17852 -0.08792 0.17405
|
|
33 13F 0 -0.01560 0.00003 -0.00340 0.00973 -0.00395
|
|
34 13F+1 0.00275 0.00115 -0.00735 0.00034 0.00637
|
|
35 13F-1 0.00660 0.00163 -0.00596 0.01711 -0.00446
|
|
36 13F+2 -0.01049 -0.01118 -0.00720 -0.00067 0.01237
|
|
37 13F-2 -0.00179 -0.00003 0.00123 -0.00392 0.00074
|
|
38 13F+3 0.01508 0.01590 -0.00797 -0.00025 0.00832
|
|
39 13F-3 0.00387 -0.00009 0.00333 0.01443 -0.02756
|
|
40 14F 0 -0.10059 0.30172 0.00730 -0.02679 -0.18794
|
|
41 14F+1 0.24268 -0.28719 0.04017 0.05635 0.00537
|
|
42 14F-1 -0.01068 -0.09504 -0.07071 -0.11967 0.13327
|
|
43 14F+2 0.87870 -0.51163 -0.12688 -0.05828 -0.16736
|
|
44 14F-2 0.38650 -0.31578 -0.02026 -0.13099 0.08966
|
|
45 14F+3 0.26868 -0.67169 0.04649 0.00675 0.08364
|
|
46 14F-3 0.23189 -0.33831 -0.06830 -0.25301 0.29256
|
|
47 15G 0 0.00327 0.01755 0.03615 0.03332 0.01308
|
|
48 15G+1 -0.00489 0.00395 -0.01557 0.00396 -0.01241
|
|
49 15G-1 0.01403 -0.01230 0.03146 -0.02196 0.01255
|
|
50 15G+2 0.01549 0.01358 0.01326 0.01174 -0.00303
|
|
51 15G-2 -0.00036 -0.01543 0.00548 0.00567 0.01498
|
|
52 15G+3 0.00799 -0.00667 0.02261 0.01152 0.02486
|
|
53 15G-3 0.02592 0.00258 0.00159 0.01296 -0.01592
|
|
54 15G+4 0.01196 0.02021 -0.03746 0.00511 -0.03446
|
|
55 15G-4 0.00276 -0.03418 -0.00268 -0.03723 -0.00228
|
|
56 2 O 1S -0.01324 -0.01927 -0.00514 0.01890 -0.01722
|
|
57 2S 0.09083 0.10260 0.01635 -0.08579 0.07903
|
|
58 3S 1.19884 1.23357 0.14590 -0.66262 0.63083
|
|
59 4S -4.02305 -3.98840 -0.35018 0.94279 -0.91699
|
|
60 5S -2.12547 -3.30481 -0.44481 0.81129 -1.02492
|
|
61 6PX -0.01464 -0.00380 0.00219 -0.01012 0.00689
|
|
62 6PY -0.03158 0.00822 0.02193 -0.05747 0.05035
|
|
63 6PZ -0.01219 0.01687 0.00045 -0.00457 0.01623
|
|
64 7PX -0.04960 0.09585 -0.01429 -0.05632 0.02236
|
|
65 7PY -0.16491 0.00831 -0.00456 -0.29165 0.26184
|
|
66 7PZ -0.08891 0.02073 0.01763 0.04113 0.00428
|
|
67 8PX 3.07072 2.83746 0.30646 -0.01314 0.19839
|
|
68 8PY 1.30757 0.85372 0.15071 1.09504 -0.96340
|
|
69 8PZ -1.72705 -2.14165 -0.22979 -0.02356 -0.11996
|
|
70 9PX 0.54578 0.82343 0.11946 0.08651 0.01493
|
|
71 9PY 0.21509 -0.09292 0.03782 0.39011 -0.32832
|
|
72 9PZ -0.31878 -0.66074 -0.04158 0.00386 -0.04154
|
|
73 10D 0 -0.00823 0.00338 0.00040 -0.00736 0.00324
|
|
74 10D+1 -0.04005 -0.03898 -0.00261 0.00236 -0.00390
|
|
75 10D-1 0.00029 -0.00999 -0.00675 -0.00239 -0.00946
|
|
76 10D+2 0.01844 0.03918 0.00374 -0.01498 0.01556
|
|
77 10D-2 0.01432 0.00556 0.00412 0.00186 0.00546
|
|
78 11D 0 0.02027 -0.02434 -0.04533 -0.10737 0.05180
|
|
79 11D+1 0.89833 0.82661 0.03682 -0.07739 0.02967
|
|
80 11D-1 0.17777 0.17525 -0.06268 -0.09300 0.01135
|
|
81 11D+2 -0.63266 -0.73949 -0.04853 -0.08866 0.12263
|
|
82 11D-2 -0.15433 -0.26265 0.00183 0.02520 0.01306
|
|
83 12D 0 -0.06753 0.19197 0.10479 -0.28647 0.42187
|
|
84 12D+1 0.85467 0.90809 0.11410 0.06678 0.00589
|
|
85 12D-1 0.76554 0.19079 0.09701 0.02976 -0.11574
|
|
86 12D+2 -0.68785 -0.45911 -0.05439 -0.55850 0.38674
|
|
87 12D-2 -0.51596 -0.79173 -0.17852 0.08792 -0.17405
|
|
88 13F 0 0.01560 0.00003 -0.00340 -0.00973 0.00395
|
|
89 13F+1 0.00275 -0.00115 0.00735 0.00034 0.00637
|
|
90 13F-1 0.00660 -0.00163 0.00596 0.01711 -0.00446
|
|
91 13F+2 0.01049 -0.01118 -0.00720 0.00067 -0.01237
|
|
92 13F-2 0.00179 -0.00003 0.00123 0.00392 -0.00074
|
|
93 13F+3 0.01508 -0.01590 0.00797 -0.00025 0.00832
|
|
94 13F-3 0.00387 0.00009 -0.00333 0.01443 -0.02756
|
|
95 14F 0 0.10059 0.30172 0.00730 0.02679 0.18794
|
|
96 14F+1 0.24268 0.28719 -0.04017 0.05635 0.00537
|
|
97 14F-1 -0.01068 0.09504 0.07071 -0.11967 0.13327
|
|
98 14F+2 -0.87870 -0.51163 -0.12688 0.05828 0.16736
|
|
99 14F-2 -0.38650 -0.31578 -0.02026 0.13099 -0.08966
|
|
100 14F+3 0.26868 0.67169 -0.04649 0.00675 0.08364
|
|
101 14F-3 0.23189 0.33831 0.06830 -0.25301 0.29256
|
|
102 15G 0 -0.00327 0.01755 0.03615 -0.03332 -0.01308
|
|
103 15G+1 -0.00489 -0.00395 0.01557 0.00396 -0.01241
|
|
104 15G-1 0.01403 0.01230 -0.03146 -0.02196 0.01255
|
|
105 15G+2 -0.01549 0.01358 0.01326 -0.01174 0.00303
|
|
106 15G-2 0.00036 -0.01543 0.00548 -0.00567 -0.01498
|
|
107 15G+3 0.00799 0.00667 -0.02261 0.01152 0.02486
|
|
108 15G-3 0.02592 -0.00258 -0.00159 0.01296 -0.01592
|
|
109 15G+4 -0.01196 0.02021 -0.03746 -0.00511 0.03446
|
|
110 15G-4 -0.00276 -0.03418 -0.00268 0.03723 0.00228
|
|
111 3 H 1S -0.13136 0.14012 0.02112 0.01760 -0.04185
|
|
112 2S -2.55416 2.29984 0.22408 0.07297 -0.13945
|
|
113 3S -3.85453 5.05411 0.56974 -0.12492 -0.17004
|
|
114 4S 0.17475 -0.13404 0.00562 -0.07656 0.06729
|
|
115 5PX -0.25079 0.23858 0.03038 0.01388 -0.01922
|
|
116 5PY -0.07189 0.01877 0.04212 -0.01570 -0.03774
|
|
117 5PZ -0.16317 0.15346 0.00458 0.01787 0.00630
|
|
118 6PX 2.32554 -2.27039 -0.19914 -0.11189 0.10779
|
|
119 6PY 0.32814 -0.32105 -0.00801 0.06382 -0.01911
|
|
120 6PZ 1.46535 -1.56950 -0.13164 -0.11632 0.16774
|
|
121 7PX 1.14916 -1.48648 -0.16172 0.06008 -0.02439
|
|
122 7PY 0.09981 -0.50914 0.03189 0.10487 -0.13389
|
|
123 7PZ 0.74416 -0.91970 -0.17874 0.05431 0.07072
|
|
124 8D 0 0.01964 -0.02697 0.00505 0.00978 -0.03239
|
|
125 8D+1 -0.11450 0.11254 0.02756 0.00438 -0.02296
|
|
126 8D-1 -0.01709 0.02149 -0.00186 0.01049 0.01990
|
|
127 8D+2 -0.05890 0.03917 0.00511 0.03719 -0.04945
|
|
128 8D-2 -0.03637 0.03128 -0.01769 0.00766 0.00341
|
|
129 9D 0 0.06852 -0.03764 0.01596 0.02948 -0.07657
|
|
130 9D+1 -0.69905 0.78355 0.08887 0.05675 -0.08391
|
|
131 9D-1 -0.07794 0.15690 -0.01225 -0.04870 0.05661
|
|
132 9D+2 -0.61381 0.54284 0.04049 0.05062 -0.01072
|
|
133 9D-2 -0.13886 0.26892 -0.03615 -0.06064 0.08177
|
|
134 10F 0 -0.14156 0.19013 0.25121 0.28938 0.19343
|
|
135 10F+1 0.06037 -0.10307 -0.26765 -0.17425 -0.16680
|
|
136 10F-1 0.01011 -0.11710 0.31461 -0.28352 0.27629
|
|
137 10F+2 0.22998 -0.23654 0.38454 0.22985 0.42783
|
|
138 10F-2 0.07406 0.00655 -0.05205 0.29689 -0.16198
|
|
139 10F+3 0.07792 -0.11467 -0.31514 -0.14172 -0.25202
|
|
140 10F-3 0.05601 -0.14071 0.01228 -0.27708 0.14204
|
|
141 4 H 1S 0.13136 0.14012 0.02112 -0.01760 0.04185
|
|
142 2S 2.55416 2.29984 0.22408 -0.07297 0.13945
|
|
143 3S 3.85453 5.05411 0.56974 0.12492 0.17004
|
|
144 4S -0.17475 -0.13404 0.00562 0.07656 -0.06729
|
|
145 5PX -0.25079 -0.23858 -0.03038 0.01388 -0.01922
|
|
146 5PY -0.07189 -0.01877 -0.04212 -0.01570 -0.03774
|
|
147 5PZ 0.16317 0.15346 0.00458 -0.01787 -0.00630
|
|
148 6PX 2.32554 2.27039 0.19914 -0.11189 0.10779
|
|
149 6PY 0.32814 0.32105 0.00801 0.06382 -0.01911
|
|
150 6PZ -1.46535 -1.56950 -0.13164 0.11632 -0.16774
|
|
151 7PX 1.14916 1.48648 0.16172 0.06008 -0.02439
|
|
152 7PY 0.09981 0.50914 -0.03189 0.10487 -0.13389
|
|
153 7PZ -0.74416 -0.91970 -0.17874 -0.05431 -0.07072
|
|
154 8D 0 -0.01964 -0.02697 0.00505 -0.00978 0.03239
|
|
155 8D+1 -0.11450 -0.11254 -0.02756 0.00438 -0.02296
|
|
156 8D-1 -0.01709 -0.02149 0.00186 0.01049 0.01990
|
|
157 8D+2 0.05890 0.03917 0.00511 -0.03719 0.04945
|
|
158 8D-2 0.03637 0.03128 -0.01769 -0.00766 -0.00341
|
|
159 9D 0 -0.06852 -0.03764 0.01596 -0.02948 0.07657
|
|
160 9D+1 -0.69905 -0.78355 -0.08887 0.05675 -0.08391
|
|
161 9D-1 -0.07794 -0.15690 0.01225 -0.04870 0.05661
|
|
162 9D+2 0.61381 0.54284 0.04049 -0.05062 0.01072
|
|
163 9D-2 0.13886 0.26892 -0.03615 0.06064 -0.08177
|
|
164 10F 0 0.14156 0.19013 0.25121 -0.28938 -0.19343
|
|
165 10F+1 0.06037 0.10307 0.26765 -0.17425 -0.16680
|
|
166 10F-1 0.01011 0.11710 -0.31461 -0.28352 0.27629
|
|
167 10F+2 -0.22998 -0.23654 0.38454 -0.22985 -0.42783
|
|
168 10F-2 -0.07406 0.00655 -0.05205 -0.29689 0.16198
|
|
169 10F+3 0.07792 0.11467 0.31514 -0.14172 -0.25202
|
|
170 10F-3 0.05601 0.14071 -0.01228 -0.27708 0.14204
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 6.17455 6.39456 6.79966 6.82560 6.97811
|
|
1 1 O 1S -0.00966 0.03645 0.00075 -0.00069 0.00103
|
|
2 2S 0.02971 -0.18806 -0.00349 0.00419 -0.00166
|
|
3 3S 0.26545 -1.62488 -0.05178 0.02542 0.01803
|
|
4 4S -0.72802 2.84076 0.21568 0.03241 -0.10558
|
|
5 5S -0.91534 2.43196 0.14458 -0.09546 -0.38608
|
|
6 6PX -0.03339 0.01007 0.00688 0.01461 0.00470
|
|
7 6PY -0.05495 0.08671 -0.01410 -0.01407 -0.00696
|
|
8 6PZ 0.01223 0.02614 0.00708 -0.00373 -0.00413
|
|
9 7PX -0.05041 0.14963 0.03755 -0.04663 -0.09642
|
|
10 7PY -0.00517 0.70192 -0.00618 -0.09009 -0.12717
|
|
11 7PZ -0.00274 0.14672 -0.00422 -0.00061 -0.01739
|
|
12 8PX -0.44199 0.26766 -0.01150 0.20267 0.27152
|
|
13 8PY -0.31303 -2.66050 0.10646 0.44212 0.55329
|
|
14 8PZ -0.34178 0.01971 0.12814 0.06458 -0.01788
|
|
15 9PX -0.08832 -0.01110 0.03443 0.02711 0.04763
|
|
16 9PY 0.04781 -0.81231 0.09262 0.18872 0.27015
|
|
17 9PZ -0.14676 -0.04987 0.00343 0.04721 -0.00027
|
|
18 10D 0 0.00250 -0.01887 0.00326 0.00981 0.00784
|
|
19 10D+1 0.00186 -0.01399 -0.00618 -0.00262 0.00208
|
|
20 10D-1 0.00168 0.00017 -0.00267 -0.00111 0.01444
|
|
21 10D+2 0.00778 -0.04499 -0.00580 0.00929 0.02059
|
|
22 10D-2 -0.00355 -0.01171 -0.00089 -0.00447 -0.00881
|
|
23 11D 0 -0.01849 -0.23714 0.02690 0.08692 0.07553
|
|
24 11D+1 -0.16281 0.14647 -0.02639 -0.02150 -0.07699
|
|
25 11D-1 -0.09539 0.06255 0.07360 -0.07324 0.11714
|
|
26 11D+2 -0.19873 -0.30050 0.05496 0.08001 0.10410
|
|
27 11D-2 -0.00218 0.08077 -0.06967 0.01844 -0.08607
|
|
28 12D 0 0.16551 -0.73475 0.02766 0.18701 0.09694
|
|
29 12D+1 -0.05025 -0.03285 -0.00683 0.01540 0.02802
|
|
30 12D-1 -0.03617 0.40742 0.20861 0.07688 0.21354
|
|
31 12D+2 0.02958 -1.39540 0.04384 0.16335 0.47358
|
|
32 12D-2 -0.55871 0.24422 0.17989 0.23331 0.04609
|
|
33 13F 0 0.00042 -0.01177 0.00429 -0.02719 -0.01912
|
|
34 13F+1 0.00171 0.00364 0.01523 0.00386 0.00389
|
|
35 13F-1 -0.00489 -0.03756 -0.02541 0.01816 -0.01709
|
|
36 13F+2 0.00192 0.00768 0.01759 -0.00597 0.00844
|
|
37 13F-2 -0.00986 0.00759 -0.01420 0.01361 -0.01181
|
|
38 13F+3 -0.00464 0.00429 -0.02440 0.00694 -0.00005
|
|
39 13F-3 -0.00730 -0.04131 0.01514 -0.02286 -0.00384
|
|
40 14F 0 0.13616 0.10162 0.03868 0.27289 0.22978
|
|
41 14F+1 -0.02716 0.00382 -0.01725 0.08466 -0.07920
|
|
42 14F-1 -0.08073 0.63867 0.26012 -0.27426 0.19595
|
|
43 14F+2 0.00143 0.11798 -0.06942 0.10786 0.05658
|
|
44 14F-2 -0.05896 0.14209 0.21989 0.00054 0.14234
|
|
45 14F+3 -0.25714 -0.04065 0.23568 0.04251 0.26707
|
|
46 14F-3 -0.19373 0.90629 -0.06394 0.26582 -0.19090
|
|
47 15G 0 -0.03102 -0.01946 0.00886 -0.00767 -0.03904
|
|
48 15G+1 -0.00348 0.00350 0.00315 -0.05515 -0.03567
|
|
49 15G-1 0.03640 -0.00825 -0.04221 0.01400 -0.00081
|
|
50 15G+2 -0.00534 -0.02983 0.05446 0.01686 0.03603
|
|
51 15G-2 -0.01480 -0.00289 -0.05272 0.04329 -0.07650
|
|
52 15G+3 0.00269 0.00594 -0.00730 -0.03078 -0.00638
|
|
53 15G-3 -0.02979 0.03330 -0.02492 -0.00446 0.00693
|
|
54 15G+4 -0.00653 -0.03711 -0.05878 -0.00175 -0.00963
|
|
55 15G-4 -0.00215 -0.01085 0.02809 -0.06396 -0.01522
|
|
56 2 O 1S -0.00966 -0.03645 0.00075 0.00069 -0.00103
|
|
57 2S 0.02971 0.18806 -0.00349 -0.00419 0.00166
|
|
58 3S 0.26545 1.62488 -0.05178 -0.02542 -0.01803
|
|
59 4S -0.72802 -2.84076 0.21568 -0.03241 0.10558
|
|
60 5S -0.91534 -2.43196 0.14458 0.09546 0.38608
|
|
61 6PX 0.03339 0.01007 -0.00688 0.01461 0.00470
|
|
62 6PY 0.05495 0.08671 0.01410 -0.01407 -0.00696
|
|
63 6PZ 0.01223 -0.02614 0.00708 0.00373 0.00413
|
|
64 7PX 0.05041 0.14963 -0.03755 -0.04663 -0.09642
|
|
65 7PY 0.00517 0.70192 0.00618 -0.09009 -0.12717
|
|
66 7PZ -0.00274 -0.14672 -0.00422 0.00061 0.01739
|
|
67 8PX 0.44199 0.26766 0.01150 0.20267 0.27152
|
|
68 8PY 0.31303 -2.66050 -0.10646 0.44212 0.55329
|
|
69 8PZ -0.34178 -0.01971 0.12814 -0.06458 0.01788
|
|
70 9PX 0.08832 -0.01110 -0.03443 0.02711 0.04763
|
|
71 9PY -0.04781 -0.81231 -0.09262 0.18872 0.27015
|
|
72 9PZ -0.14676 0.04987 0.00343 -0.04721 0.00027
|
|
73 10D 0 0.00250 0.01887 0.00326 -0.00981 -0.00784
|
|
74 10D+1 -0.00186 -0.01399 0.00618 -0.00262 0.00208
|
|
75 10D-1 -0.00168 0.00017 0.00267 -0.00111 0.01444
|
|
76 10D+2 0.00778 0.04499 -0.00580 -0.00929 -0.02059
|
|
77 10D-2 -0.00355 0.01171 -0.00089 0.00447 0.00881
|
|
78 11D 0 -0.01849 0.23714 0.02690 -0.08692 -0.07553
|
|
79 11D+1 0.16281 0.14647 0.02639 -0.02150 -0.07699
|
|
80 11D-1 0.09539 0.06255 -0.07360 -0.07324 0.11714
|
|
81 11D+2 -0.19873 0.30050 0.05496 -0.08001 -0.10410
|
|
82 11D-2 -0.00218 -0.08077 -0.06967 -0.01844 0.08607
|
|
83 12D 0 0.16551 0.73475 0.02766 -0.18701 -0.09694
|
|
84 12D+1 0.05025 -0.03285 0.00683 0.01540 0.02802
|
|
85 12D-1 0.03617 0.40742 -0.20861 0.07688 0.21354
|
|
86 12D+2 0.02958 1.39540 0.04384 -0.16335 -0.47358
|
|
87 12D-2 -0.55871 -0.24422 0.17989 -0.23331 -0.04609
|
|
88 13F 0 0.00042 0.01177 0.00429 0.02719 0.01912
|
|
89 13F+1 -0.00171 0.00364 -0.01523 0.00386 0.00389
|
|
90 13F-1 0.00489 -0.03756 0.02541 0.01816 -0.01709
|
|
91 13F+2 0.00192 -0.00768 0.01759 0.00597 -0.00844
|
|
92 13F-2 -0.00986 -0.00759 -0.01420 -0.01361 0.01181
|
|
93 13F+3 0.00464 0.00429 0.02440 0.00694 -0.00005
|
|
94 13F-3 0.00730 -0.04131 -0.01514 -0.02286 -0.00384
|
|
95 14F 0 0.13616 -0.10162 0.03868 -0.27289 -0.22978
|
|
96 14F+1 0.02716 0.00382 0.01725 0.08466 -0.07920
|
|
97 14F-1 0.08073 0.63867 -0.26012 -0.27426 0.19595
|
|
98 14F+2 0.00143 -0.11798 -0.06942 -0.10786 -0.05658
|
|
99 14F-2 -0.05896 -0.14209 0.21989 -0.00054 -0.14234
|
|
100 14F+3 0.25714 -0.04065 -0.23568 0.04251 0.26707
|
|
101 14F-3 0.19373 0.90629 0.06394 0.26582 -0.19090
|
|
102 15G 0 -0.03102 0.01946 0.00886 0.00767 0.03904
|
|
103 15G+1 0.00348 0.00350 -0.00315 -0.05515 -0.03567
|
|
104 15G-1 -0.03640 -0.00825 0.04221 0.01400 -0.00081
|
|
105 15G+2 -0.00534 0.02983 0.05446 -0.01686 -0.03603
|
|
106 15G-2 -0.01480 0.00289 -0.05272 -0.04329 0.07650
|
|
107 15G+3 -0.00269 0.00594 0.00730 -0.03078 -0.00638
|
|
108 15G-3 0.02979 0.03330 0.02492 -0.00446 0.00693
|
|
109 15G+4 -0.00653 0.03711 -0.05878 0.00175 0.00963
|
|
110 15G-4 -0.00215 0.01085 0.02809 0.06396 0.01522
|
|
111 3 H 1S -0.00169 -0.04969 -0.00857 0.00836 0.02462
|
|
112 2S 0.34384 -0.12828 -0.09018 -0.15646 -0.25968
|
|
113 3S 1.23668 -0.60579 -0.21094 -0.24426 -0.12063
|
|
114 4S 0.02069 0.10363 -0.01038 -0.01806 -0.01238
|
|
115 5PX 0.05420 0.01040 -0.02418 -0.03145 -0.05284
|
|
116 5PY -0.00046 0.02989 0.01012 -0.02785 -0.11573
|
|
117 5PZ 0.03888 0.00555 0.02961 -0.00785 -0.01671
|
|
118 6PX -0.38561 0.37929 0.11507 0.14123 0.08137
|
|
119 6PY 0.12451 -0.30607 -0.09768 -0.05786 0.14435
|
|
120 6PZ -0.37909 0.22026 0.00313 0.03441 0.10789
|
|
121 7PX -0.43473 0.26331 0.09419 0.10822 -0.02463
|
|
122 7PY -0.11903 -0.08751 -0.07657 -0.09083 -0.08082
|
|
123 7PZ -0.33195 0.14031 0.08757 0.06271 0.04884
|
|
124 8D 0 -0.03669 0.00419 -0.01048 -0.04221 -0.02628
|
|
125 8D+1 0.03002 -0.04863 -0.00762 0.00374 0.02704
|
|
126 8D-1 -0.00251 -0.01951 -0.10974 0.01956 0.00784
|
|
127 8D+2 -0.02978 -0.03919 -0.00020 -0.00853 -0.06172
|
|
128 8D-2 0.01659 -0.03360 0.05600 -0.02437 0.02992
|
|
129 9D 0 0.05824 0.01069 -0.01537 -0.08749 -0.13669
|
|
130 9D+1 0.25226 -0.22669 0.01283 0.02766 0.11469
|
|
131 9D-1 -0.02326 0.10541 -0.09952 0.18375 -0.15609
|
|
132 9D+2 0.11446 -0.24398 -0.13739 -0.13054 -0.06741
|
|
133 9D-2 -0.02982 0.16137 0.13155 -0.05138 0.07232
|
|
134 10F 0 -0.15988 0.01845 0.06808 0.41362 0.39395
|
|
135 10F+1 0.05800 0.08959 -0.09155 0.13444 -0.07812
|
|
136 10F-1 0.38570 -0.18442 0.47105 -0.35114 0.44848
|
|
137 10F+2 -0.20305 0.14421 -0.13764 -0.00852 -0.15287
|
|
138 10F-2 -0.33520 0.23088 0.31198 -0.20301 0.15169
|
|
139 10F+3 0.04065 0.26831 0.35626 0.17740 0.39856
|
|
140 10F-3 0.35554 -0.10957 -0.27702 0.45218 -0.12461
|
|
141 4 H 1S -0.00169 0.04969 -0.00857 -0.00836 -0.02462
|
|
142 2S 0.34384 0.12828 -0.09018 0.15646 0.25968
|
|
143 3S 1.23668 0.60579 -0.21094 0.24426 0.12063
|
|
144 4S 0.02069 -0.10363 -0.01038 0.01806 0.01238
|
|
145 5PX -0.05420 0.01040 0.02418 -0.03145 -0.05284
|
|
146 5PY 0.00046 0.02989 -0.01012 -0.02785 -0.11573
|
|
147 5PZ 0.03888 -0.00555 0.02961 0.00785 0.01671
|
|
148 6PX 0.38561 0.37929 -0.11507 0.14123 0.08137
|
|
149 6PY -0.12451 -0.30607 0.09768 -0.05786 0.14435
|
|
150 6PZ -0.37909 -0.22026 0.00313 -0.03441 -0.10789
|
|
151 7PX 0.43473 0.26331 -0.09419 0.10822 -0.02463
|
|
152 7PY 0.11903 -0.08751 0.07657 -0.09083 -0.08082
|
|
153 7PZ -0.33195 -0.14031 0.08757 -0.06271 -0.04884
|
|
154 8D 0 -0.03669 -0.00419 -0.01048 0.04221 0.02628
|
|
155 8D+1 -0.03002 -0.04863 0.00762 0.00374 0.02704
|
|
156 8D-1 0.00251 -0.01951 0.10974 0.01956 0.00784
|
|
157 8D+2 -0.02978 0.03919 -0.00020 0.00853 0.06172
|
|
158 8D-2 0.01659 0.03360 0.05600 0.02437 -0.02992
|
|
159 9D 0 0.05824 -0.01069 -0.01537 0.08749 0.13669
|
|
160 9D+1 -0.25226 -0.22669 -0.01283 0.02766 0.11469
|
|
161 9D-1 0.02326 0.10541 0.09952 0.18375 -0.15609
|
|
162 9D+2 0.11446 0.24398 -0.13739 0.13054 0.06741
|
|
163 9D-2 -0.02982 -0.16137 0.13155 0.05138 -0.07232
|
|
164 10F 0 -0.15988 -0.01845 0.06808 -0.41362 -0.39395
|
|
165 10F+1 -0.05800 0.08959 0.09155 0.13444 -0.07812
|
|
166 10F-1 -0.38570 -0.18442 -0.47105 -0.35114 0.44848
|
|
167 10F+2 -0.20305 -0.14421 -0.13764 0.00852 0.15287
|
|
168 10F-2 -0.33520 -0.23088 0.31198 0.20301 -0.15169
|
|
169 10F+3 -0.04065 0.26831 -0.35626 0.17740 0.39856
|
|
170 10F-3 -0.35554 -0.10957 0.27702 0.45218 -0.12461
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 7.02566 7.33266 7.39921 7.40109 7.42772
|
|
1 1 O 1S 0.00461 0.01159 0.00925 -0.02718 0.01422
|
|
2 2S -0.03448 -0.05388 -0.04494 0.12850 -0.07163
|
|
3 3S -0.31786 -0.36300 -0.32742 0.87637 -0.51994
|
|
4 4S 0.69263 0.24218 0.27981 -0.65171 0.57557
|
|
5 5S 0.32974 -0.26629 0.13399 -0.43512 0.37507
|
|
6 6PX -0.00442 0.03297 -0.06925 0.09425 -0.02434
|
|
7 6PY -0.04533 -0.00057 -0.01864 -0.05303 -0.11018
|
|
8 6PZ 0.00893 -0.09686 0.07971 0.03168 -0.01293
|
|
9 7PX -0.00029 -0.17094 -0.05169 0.38281 -0.18502
|
|
10 7PY -0.00932 -0.04467 0.04349 0.14380 0.00516
|
|
11 7PZ -0.06508 -0.05037 -0.09647 0.23875 -0.13529
|
|
12 8PX 0.19212 0.56386 -0.23176 -0.61393 0.56725
|
|
13 8PY 0.05680 0.02213 -0.41757 -0.50497 -0.54635
|
|
14 8PZ 0.35611 -0.49498 0.66909 -0.57136 0.49171
|
|
15 9PX 0.09694 0.01332 -0.09242 -0.27717 -0.05153
|
|
16 9PY 0.18229 0.06079 -0.14136 -0.08975 -0.14052
|
|
17 9PZ 0.08125 -0.14826 0.03817 -0.14697 0.14247
|
|
18 10D 0 -0.00114 0.02175 -0.02050 0.00182 -0.00741
|
|
19 10D+1 -0.00257 0.02214 -0.00211 -0.03600 0.01651
|
|
20 10D-1 -0.00905 0.00928 0.00031 -0.00910 0.01995
|
|
21 10D+2 0.00125 -0.00056 0.00787 -0.04071 0.00942
|
|
22 10D-2 0.02075 0.00175 0.01319 0.00336 0.01650
|
|
23 11D 0 0.05953 -0.39324 0.41827 -0.11482 0.07717
|
|
24 11D+1 -0.04227 -0.24166 0.19136 0.06905 0.09254
|
|
25 11D-1 -0.09995 -0.08811 -0.01573 -0.16803 -0.23464
|
|
26 11D+2 0.05817 0.18503 -0.21407 0.21887 0.10398
|
|
27 11D-2 0.07767 0.03495 -0.17722 -0.12068 -0.43077
|
|
28 12D 0 0.16654 -0.26819 0.14291 -0.00198 0.08226
|
|
29 12D+1 0.20392 0.00175 0.19199 -0.40376 0.27696
|
|
30 12D-1 0.08850 -0.00982 0.04790 -0.17007 -0.13158
|
|
31 12D+2 0.29508 0.26244 -0.17523 -0.16694 0.24037
|
|
32 12D-2 0.40571 0.05367 -0.08257 -0.07157 -0.03062
|
|
33 13F 0 -0.02076 0.00589 -0.01536 0.01255 -0.00167
|
|
34 13F+1 -0.00996 0.03879 -0.04434 0.01082 -0.01070
|
|
35 13F-1 -0.00757 0.01129 -0.00879 0.00029 0.00493
|
|
36 13F+2 0.01553 0.00226 -0.00555 -0.00170 -0.01564
|
|
37 13F-2 -0.00893 0.00510 0.00461 0.00719 0.03231
|
|
38 13F+3 -0.01566 -0.01356 0.01139 -0.01760 -0.01739
|
|
39 13F-3 -0.02143 -0.00967 0.01342 0.00477 0.02927
|
|
40 14F 0 0.27381 -0.09723 0.09463 0.06241 0.00694
|
|
41 14F+1 0.14718 -0.30670 0.31647 -0.04109 0.10617
|
|
42 14F-1 -0.02873 -0.08629 0.12849 -0.03710 -0.02334
|
|
43 14F+2 0.05017 0.01081 0.04082 0.00561 0.16905
|
|
44 14F-2 -0.04100 -0.03661 -0.02007 -0.16993 -0.21015
|
|
45 14F+3 0.46777 0.11141 -0.05687 0.20140 0.15418
|
|
46 14F-3 0.22126 0.05198 -0.07312 -0.02192 -0.17795
|
|
47 15G 0 -0.05675 -0.00187 -0.02168 0.00570 -0.00868
|
|
48 15G+1 -0.06520 -0.03031 0.00175 0.01226 0.00406
|
|
49 15G-1 -0.01503 0.00037 0.00563 0.01147 0.01559
|
|
50 15G+2 -0.01278 0.00115 0.01193 -0.03120 -0.00575
|
|
51 15G-2 0.03428 -0.00987 0.01628 0.01109 -0.01164
|
|
52 15G+3 0.01143 0.01262 0.00507 0.00381 0.03294
|
|
53 15G-3 -0.04017 0.00675 -0.00427 -0.03413 0.02935
|
|
54 15G+4 -0.03409 0.01252 -0.00253 -0.02395 0.01042
|
|
55 15G-4 -0.00429 -0.00044 0.00736 0.00389 -0.01957
|
|
56 2 O 1S 0.00461 0.01159 -0.00925 -0.02718 0.01422
|
|
57 2S -0.03448 -0.05388 0.04494 0.12850 -0.07163
|
|
58 3S -0.31786 -0.36300 0.32742 0.87637 -0.51994
|
|
59 4S 0.69263 0.24218 -0.27981 -0.65171 0.57557
|
|
60 5S 0.32974 -0.26629 -0.13399 -0.43512 0.37507
|
|
61 6PX 0.00442 -0.03297 -0.06925 -0.09425 0.02434
|
|
62 6PY 0.04533 0.00057 -0.01864 0.05303 0.11018
|
|
63 6PZ 0.00893 -0.09686 -0.07971 0.03168 -0.01293
|
|
64 7PX 0.00029 0.17094 -0.05169 -0.38281 0.18502
|
|
65 7PY 0.00932 0.04467 0.04349 -0.14380 -0.00516
|
|
66 7PZ -0.06508 -0.05037 0.09647 0.23875 -0.13529
|
|
67 8PX -0.19212 -0.56386 -0.23176 0.61393 -0.56725
|
|
68 8PY -0.05680 -0.02213 -0.41757 0.50497 0.54635
|
|
69 8PZ 0.35611 -0.49498 -0.66909 -0.57136 0.49171
|
|
70 9PX -0.09694 -0.01332 -0.09242 0.27717 0.05153
|
|
71 9PY -0.18229 -0.06079 -0.14136 0.08975 0.14052
|
|
72 9PZ 0.08125 -0.14826 -0.03817 -0.14697 0.14247
|
|
73 10D 0 -0.00114 0.02175 0.02050 0.00182 -0.00741
|
|
74 10D+1 0.00257 -0.02214 -0.00211 0.03600 -0.01651
|
|
75 10D-1 0.00905 -0.00928 0.00031 0.00910 -0.01995
|
|
76 10D+2 0.00125 -0.00056 -0.00787 -0.04071 0.00942
|
|
77 10D-2 0.02075 0.00175 -0.01319 0.00336 0.01650
|
|
78 11D 0 0.05953 -0.39324 -0.41827 -0.11482 0.07717
|
|
79 11D+1 0.04227 0.24166 0.19136 -0.06905 -0.09254
|
|
80 11D-1 0.09995 0.08811 -0.01573 0.16803 0.23464
|
|
81 11D+2 0.05817 0.18503 0.21407 0.21887 0.10398
|
|
82 11D-2 0.07767 0.03495 0.17722 -0.12068 -0.43077
|
|
83 12D 0 0.16654 -0.26819 -0.14291 -0.00198 0.08226
|
|
84 12D+1 -0.20392 -0.00175 0.19199 0.40376 -0.27696
|
|
85 12D-1 -0.08850 0.00982 0.04790 0.17007 0.13158
|
|
86 12D+2 0.29508 0.26244 0.17523 -0.16694 0.24037
|
|
87 12D-2 0.40571 0.05367 0.08257 -0.07157 -0.03062
|
|
88 13F 0 -0.02076 0.00589 0.01536 0.01255 -0.00167
|
|
89 13F+1 0.00996 -0.03879 -0.04434 -0.01082 0.01070
|
|
90 13F-1 0.00757 -0.01129 -0.00879 -0.00029 -0.00493
|
|
91 13F+2 0.01553 0.00226 0.00555 -0.00170 -0.01564
|
|
92 13F-2 -0.00893 0.00510 -0.00461 0.00719 0.03231
|
|
93 13F+3 0.01566 0.01356 0.01139 0.01760 0.01739
|
|
94 13F-3 0.02143 0.00967 0.01342 -0.00477 -0.02927
|
|
95 14F 0 0.27381 -0.09723 -0.09463 0.06241 0.00694
|
|
96 14F+1 -0.14718 0.30670 0.31647 0.04109 -0.10617
|
|
97 14F-1 0.02873 0.08629 0.12849 0.03710 0.02334
|
|
98 14F+2 0.05017 0.01081 -0.04082 0.00561 0.16905
|
|
99 14F-2 -0.04100 -0.03661 0.02007 -0.16993 -0.21015
|
|
100 14F+3 -0.46777 -0.11141 -0.05687 -0.20140 -0.15418
|
|
101 14F-3 -0.22126 -0.05198 -0.07312 0.02192 0.17795
|
|
102 15G 0 -0.05675 -0.00187 0.02168 0.00570 -0.00868
|
|
103 15G+1 0.06520 0.03031 0.00175 -0.01226 -0.00406
|
|
104 15G-1 0.01503 -0.00037 0.00563 -0.01147 -0.01559
|
|
105 15G+2 -0.01278 0.00115 -0.01193 -0.03120 -0.00575
|
|
106 15G-2 0.03428 -0.00987 -0.01628 0.01109 -0.01164
|
|
107 15G+3 -0.01143 -0.01262 0.00507 -0.00381 -0.03294
|
|
108 15G-3 0.04017 -0.00675 -0.00427 0.03413 -0.02935
|
|
109 15G+4 -0.03409 0.01252 0.00253 -0.02395 0.01042
|
|
110 15G-4 -0.00429 -0.00044 -0.00736 0.00389 -0.01957
|
|
111 3 H 1S 0.00307 0.00892 -0.00480 0.00737 0.00151
|
|
112 2S -0.45058 -0.25909 -0.13732 0.53974 -0.37462
|
|
113 3S -0.49173 0.33371 0.12858 0.56400 -0.53234
|
|
114 4S 0.00007 0.02892 0.03319 -0.07477 0.03564
|
|
115 5PX -0.02319 -0.49864 0.22395 0.18815 -0.22000
|
|
116 5PY -0.09914 -0.07095 0.17671 0.35966 0.56751
|
|
117 5PZ -0.10229 0.43627 -0.62165 0.38706 -0.26950
|
|
118 6PX 0.24526 0.22182 0.03755 -0.44527 0.35838
|
|
119 6PY 0.13243 0.08744 -0.03152 -0.19135 -0.11498
|
|
120 6PZ 0.21730 -0.00355 0.23675 -0.38696 0.28785
|
|
121 7PX 0.16701 -0.55351 0.19413 -0.00319 0.02268
|
|
122 7PY -0.09888 -0.12933 0.14678 0.33225 0.67655
|
|
123 7PZ 0.03100 0.36259 -0.59388 0.21467 -0.13889
|
|
124 8D 0 -0.01594 -0.00908 -0.01146 0.03905 0.04066
|
|
125 8D+1 0.00488 0.00685 -0.01737 -0.00837 -0.04268
|
|
126 8D-1 0.03404 0.01577 0.04658 -0.00006 -0.01778
|
|
127 8D+2 -0.06413 -0.05218 -0.02238 0.05428 0.04662
|
|
128 8D-2 -0.02945 -0.01390 -0.03716 0.03152 0.00204
|
|
129 9D 0 -0.14015 -0.56082 0.55035 -0.15686 0.11491
|
|
130 9D+1 0.10071 -0.13086 0.36285 -0.23440 0.22595
|
|
131 9D-1 0.05084 -0.08023 -0.01745 -0.23013 -0.30111
|
|
132 9D+2 -0.17921 0.41918 -0.19169 -0.01590 0.19160
|
|
133 9D-2 -0.08991 0.12776 -0.18252 -0.35086 -0.51464
|
|
134 10F 0 0.60750 0.26990 -0.09273 -0.10581 0.08758
|
|
135 10F+1 0.01869 0.52097 -0.64551 0.31456 -0.20914
|
|
136 10F-1 -0.10448 0.13535 -0.10513 0.02957 0.01010
|
|
137 10F+2 -0.01550 -0.15386 -0.16859 0.33612 -0.42145
|
|
138 10F-2 -0.02091 -0.01887 0.03404 0.43758 0.31339
|
|
139 10F+3 0.33243 -0.32447 0.09970 0.08480 -0.30478
|
|
140 10F-3 0.31712 -0.16239 0.16738 0.36091 0.28783
|
|
141 4 H 1S 0.00307 0.00892 0.00480 0.00737 0.00151
|
|
142 2S -0.45058 -0.25909 0.13732 0.53974 -0.37462
|
|
143 3S -0.49173 0.33371 -0.12858 0.56400 -0.53234
|
|
144 4S 0.00007 0.02892 -0.03319 -0.07477 0.03564
|
|
145 5PX 0.02319 0.49864 0.22395 -0.18815 0.22000
|
|
146 5PY 0.09914 0.07095 0.17671 -0.35966 -0.56751
|
|
147 5PZ -0.10229 0.43627 0.62165 0.38706 -0.26950
|
|
148 6PX -0.24526 -0.22182 0.03755 0.44527 -0.35838
|
|
149 6PY -0.13243 -0.08744 -0.03152 0.19135 0.11498
|
|
150 6PZ 0.21730 -0.00355 -0.23675 -0.38696 0.28785
|
|
151 7PX -0.16701 0.55351 0.19413 0.00319 -0.02268
|
|
152 7PY 0.09888 0.12933 0.14678 -0.33225 -0.67655
|
|
153 7PZ 0.03100 0.36259 0.59388 0.21467 -0.13889
|
|
154 8D 0 -0.01594 -0.00908 0.01146 0.03905 0.04066
|
|
155 8D+1 -0.00488 -0.00685 -0.01737 0.00837 0.04268
|
|
156 8D-1 -0.03404 -0.01577 0.04658 0.00006 0.01778
|
|
157 8D+2 -0.06413 -0.05218 0.02238 0.05428 0.04662
|
|
158 8D-2 -0.02945 -0.01390 0.03716 0.03152 0.00204
|
|
159 9D 0 -0.14015 -0.56082 -0.55035 -0.15686 0.11491
|
|
160 9D+1 -0.10071 0.13086 0.36285 0.23440 -0.22595
|
|
161 9D-1 -0.05084 0.08023 -0.01745 0.23013 0.30111
|
|
162 9D+2 -0.17921 0.41918 0.19169 -0.01590 0.19160
|
|
163 9D-2 -0.08991 0.12776 0.18252 -0.35086 -0.51464
|
|
164 10F 0 0.60750 0.26990 0.09273 -0.10581 0.08758
|
|
165 10F+1 -0.01869 -0.52097 -0.64551 -0.31456 0.20914
|
|
166 10F-1 0.10448 -0.13535 -0.10513 -0.02957 -0.01010
|
|
167 10F+2 -0.01550 -0.15386 0.16859 0.33612 -0.42145
|
|
168 10F-2 -0.02091 -0.01887 -0.03404 0.43758 0.31339
|
|
169 10F+3 -0.33243 0.32447 0.09970 -0.08480 0.30478
|
|
170 10F-3 -0.31712 0.16239 0.16738 -0.36091 -0.28783
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 7.43131 7.58822 7.95654 8.05392 8.07251
|
|
1 1 O 1S 0.01391 -0.03501 -0.00365 0.00080 -0.00513
|
|
2 2S -0.07000 0.15945 0.01060 0.00163 0.03097
|
|
3 3S -0.54872 1.09336 0.05480 0.01291 0.23514
|
|
4 4S 0.64637 -0.64129 -0.01239 -0.01885 -0.17314
|
|
5 5S 1.07604 -0.29865 -0.13564 -0.29897 -0.06546
|
|
6 6PX 0.00647 0.10896 0.01597 0.01055 0.03030
|
|
7 6PY -0.05652 -0.04245 -0.00306 0.00243 -0.02197
|
|
8 6PZ -0.02938 0.07971 0.00790 -0.01619 -0.00375
|
|
9 7PX -0.13455 0.30896 0.03219 0.01801 0.02759
|
|
10 7PY 0.11040 -0.00846 0.03672 -0.00035 -0.05897
|
|
11 7PZ -0.05333 0.24076 0.01550 0.01685 0.03934
|
|
12 8PX 0.61938 -0.33882 -0.55446 -0.49314 -0.25063
|
|
13 8PY -1.02169 -0.06535 -0.54128 -0.14701 1.08491
|
|
14 8PZ 0.03837 -0.33774 0.71912 0.59571 0.27520
|
|
15 9PX 0.17869 -0.04243 -0.08757 -0.15772 -0.04189
|
|
16 9PY -0.41633 0.12814 -0.07228 0.00206 0.21266
|
|
17 9PZ -0.08864 -0.07907 0.04967 0.03194 0.04006
|
|
18 10D 0 0.00000 0.01478 -0.02368 -0.01817 0.00070
|
|
19 10D+1 0.00985 -0.04054 -0.02022 -0.01247 -0.01113
|
|
20 10D-1 0.01100 0.00471 0.00458 -0.00749 -0.02421
|
|
21 10D+2 -0.01103 -0.00990 0.00051 0.00764 0.02897
|
|
22 10D-2 0.02052 -0.02038 -0.00160 0.01637 -0.01276
|
|
23 11D 0 -0.10592 0.08217 0.26636 0.20703 0.11980
|
|
24 11D+1 -0.00393 0.21915 0.15477 0.08779 0.05378
|
|
25 11D-1 -0.29200 -0.09574 -0.03304 0.00638 0.14175
|
|
26 11D+2 0.21094 0.24692 -0.10145 -0.10736 -0.07255
|
|
27 11D-2 -0.33539 -0.23398 -0.14404 -0.05985 0.13302
|
|
28 12D 0 -0.26589 0.13522 0.50286 0.45139 0.24144
|
|
29 12D+1 0.13775 -0.34697 0.22556 0.21049 0.00044
|
|
30 12D-1 0.02073 -0.04091 -0.12879 0.12606 0.46100
|
|
31 12D+2 -0.04751 0.00387 -0.29730 -0.21054 -0.16983
|
|
32 12D-2 -0.14400 -0.19529 -0.31193 -0.17870 0.42035
|
|
33 13F 0 0.00223 -0.00590 0.02067 0.01271 -0.00007
|
|
34 13F+1 0.00745 -0.01503 0.07544 0.05867 0.03045
|
|
35 13F-1 0.00544 0.00481 0.01163 0.02971 0.02364
|
|
36 13F+2 -0.01405 -0.01195 0.01275 0.00504 -0.01728
|
|
37 13F-2 0.03620 0.01886 -0.02127 0.00593 0.07101
|
|
38 13F+3 -0.02080 0.01290 -0.01596 -0.01339 -0.03960
|
|
39 13F-3 0.02249 0.01205 -0.02157 -0.02314 0.02710
|
|
40 14F 0 0.01060 0.09418 0.08541 0.07893 0.01224
|
|
41 14F+1 -0.07638 0.00693 0.29232 0.21858 0.08598
|
|
42 14F-1 0.04628 -0.07180 0.05782 0.09790 0.02468
|
|
43 14F+2 0.12313 0.09217 0.03368 0.00884 -0.05051
|
|
44 14F-2 -0.17975 -0.08872 -0.10439 0.01463 0.23715
|
|
45 14F+3 0.21415 0.09123 -0.08024 -0.03712 -0.09423
|
|
46 14F-3 -0.02974 -0.21728 -0.11177 -0.09779 0.00073
|
|
47 15G 0 -0.00798 0.02932 -0.09296 -0.07598 -0.05077
|
|
48 15G+1 -0.00914 -0.01079 0.19359 0.12148 0.02130
|
|
49 15G-1 -0.00373 0.02775 0.02497 0.07774 -0.03529
|
|
50 15G+2 0.00507 0.01135 0.15444 0.11475 0.05955
|
|
51 15G-2 0.00988 -0.04538 0.01248 0.12361 0.12914
|
|
52 15G+3 0.00749 -0.03270 0.04817 -0.01853 -0.18858
|
|
53 15G-3 -0.01288 -0.03237 -0.05453 -0.01257 0.11619
|
|
54 15G+4 0.00688 0.04553 -0.03894 -0.02241 -0.08782
|
|
55 15G-4 0.04017 -0.04570 -0.07379 -0.07862 0.07489
|
|
56 2 O 1S -0.01391 0.03501 0.00365 0.00080 0.00513
|
|
57 2S 0.07000 -0.15945 -0.01060 0.00163 -0.03097
|
|
58 3S 0.54872 -1.09336 -0.05480 0.01291 -0.23514
|
|
59 4S -0.64637 0.64129 0.01239 -0.01885 0.17314
|
|
60 5S -1.07604 0.29865 0.13564 -0.29897 0.06546
|
|
61 6PX 0.00647 0.10896 0.01597 -0.01055 0.03030
|
|
62 6PY -0.05652 -0.04245 -0.00306 -0.00243 -0.02197
|
|
63 6PZ 0.02938 -0.07971 -0.00790 -0.01619 0.00375
|
|
64 7PX -0.13455 0.30896 0.03219 -0.01801 0.02759
|
|
65 7PY 0.11040 -0.00846 0.03672 0.00035 -0.05897
|
|
66 7PZ 0.05333 -0.24076 -0.01550 0.01685 -0.03934
|
|
67 8PX 0.61938 -0.33882 -0.55446 0.49314 -0.25063
|
|
68 8PY -1.02169 -0.06535 -0.54128 0.14701 1.08491
|
|
69 8PZ -0.03837 0.33774 -0.71912 0.59571 -0.27520
|
|
70 9PX 0.17869 -0.04243 -0.08757 0.15772 -0.04189
|
|
71 9PY -0.41633 0.12814 -0.07228 -0.00206 0.21266
|
|
72 9PZ 0.08864 0.07907 -0.04967 0.03194 -0.04006
|
|
73 10D 0 0.00000 -0.01478 0.02368 -0.01817 -0.00070
|
|
74 10D+1 0.00985 -0.04054 -0.02022 0.01247 -0.01113
|
|
75 10D-1 0.01100 0.00471 0.00458 0.00749 -0.02421
|
|
76 10D+2 0.01103 0.00990 -0.00051 0.00764 -0.02897
|
|
77 10D-2 -0.02052 0.02038 0.00160 0.01637 0.01276
|
|
78 11D 0 0.10592 -0.08217 -0.26636 0.20703 -0.11980
|
|
79 11D+1 -0.00393 0.21915 0.15477 -0.08779 0.05378
|
|
80 11D-1 -0.29200 -0.09574 -0.03304 -0.00638 0.14175
|
|
81 11D+2 -0.21094 -0.24692 0.10145 -0.10736 0.07255
|
|
82 11D-2 0.33539 0.23398 0.14404 -0.05985 -0.13302
|
|
83 12D 0 0.26589 -0.13522 -0.50286 0.45139 -0.24144
|
|
84 12D+1 0.13775 -0.34697 0.22556 -0.21049 0.00044
|
|
85 12D-1 0.02073 -0.04091 -0.12879 -0.12606 0.46100
|
|
86 12D+2 0.04751 -0.00387 0.29730 -0.21054 0.16983
|
|
87 12D-2 0.14400 0.19529 0.31193 -0.17870 -0.42035
|
|
88 13F 0 -0.00223 0.00590 -0.02067 0.01271 0.00007
|
|
89 13F+1 0.00745 -0.01503 0.07544 -0.05867 0.03045
|
|
90 13F-1 0.00544 0.00481 0.01163 -0.02971 0.02364
|
|
91 13F+2 0.01405 0.01195 -0.01275 0.00504 0.01728
|
|
92 13F-2 -0.03620 -0.01886 0.02127 0.00593 -0.07101
|
|
93 13F+3 -0.02080 0.01290 -0.01596 0.01339 -0.03960
|
|
94 13F-3 0.02249 0.01205 -0.02157 0.02314 0.02710
|
|
95 14F 0 -0.01060 -0.09418 -0.08541 0.07893 -0.01224
|
|
96 14F+1 -0.07638 0.00693 0.29232 -0.21858 0.08598
|
|
97 14F-1 0.04628 -0.07180 0.05782 -0.09790 0.02468
|
|
98 14F+2 -0.12313 -0.09217 -0.03368 0.00884 0.05051
|
|
99 14F-2 0.17975 0.08872 0.10439 0.01463 -0.23715
|
|
100 14F+3 0.21415 0.09123 -0.08024 0.03712 -0.09423
|
|
101 14F-3 -0.02974 -0.21728 -0.11177 0.09779 0.00073
|
|
102 15G 0 0.00798 -0.02932 0.09296 -0.07598 0.05077
|
|
103 15G+1 -0.00914 -0.01079 0.19359 -0.12148 0.02130
|
|
104 15G-1 -0.00373 0.02775 0.02497 -0.07774 -0.03529
|
|
105 15G+2 -0.00507 -0.01135 -0.15444 0.11475 -0.05955
|
|
106 15G-2 -0.00988 0.04538 -0.01248 0.12361 -0.12914
|
|
107 15G+3 0.00749 -0.03270 0.04817 0.01853 -0.18858
|
|
108 15G-3 -0.01288 -0.03237 -0.05453 0.01257 0.11619
|
|
109 15G+4 -0.00688 -0.04553 0.03894 -0.02241 0.08782
|
|
110 15G-4 -0.04017 0.04570 0.07379 -0.07862 -0.07489
|
|
111 3 H 1S -0.02896 0.04417 -0.07656 0.01599 0.03346
|
|
112 2S -0.19101 0.42786 0.21596 -0.04591 -0.09525
|
|
113 3S -0.49423 -0.02653 0.09123 0.36138 -0.13940
|
|
114 4S 0.02361 -0.21114 0.01482 0.00884 -0.03208
|
|
115 5PX -0.38828 0.44339 -0.19663 -0.19504 -0.12854
|
|
116 5PY 0.58320 0.21000 -0.12473 -0.04632 0.28596
|
|
117 5PZ 0.05195 0.19468 0.31436 0.26420 0.15037
|
|
118 6PX 0.34591 -0.54874 0.39848 0.40924 0.37876
|
|
119 6PY -0.19291 -0.00581 0.35836 0.11302 -0.70372
|
|
120 6PZ 0.14679 -0.25390 -0.80584 -0.64641 -0.26576
|
|
121 7PX -0.17651 0.45014 0.15381 0.07822 0.28323
|
|
122 7PY 0.60011 0.33206 0.23319 0.00038 -0.39621
|
|
123 7PZ 0.22451 0.26133 -0.36308 -0.41106 -0.05568
|
|
124 8D 0 0.03905 0.03989 -0.36476 -0.43695 -0.37376
|
|
125 8D+1 -0.04876 0.02490 -0.27746 -0.24656 0.09300
|
|
126 8D-1 0.00170 0.09557 -0.23492 0.42194 -0.14188
|
|
127 8D+2 -0.00029 0.01623 0.12308 0.27646 0.17288
|
|
128 8D-2 -0.01618 -0.00570 0.37961 -0.17601 -0.52438
|
|
129 9D 0 -0.18252 0.01537 0.85919 0.77443 0.43863
|
|
130 9D+1 0.04853 -0.25738 0.48322 0.43616 -0.07952
|
|
131 9D-1 -0.35949 -0.33471 0.03631 -0.20968 0.43810
|
|
132 9D+2 0.31379 -0.16816 -0.30015 -0.44154 -0.53434
|
|
133 9D-2 -0.40412 -0.39275 -0.57977 -0.03186 0.76776
|
|
134 10F 0 0.17625 -0.23296 -0.16437 -0.10667 -0.09838
|
|
135 10F+1 0.07169 0.07874 -0.43711 -0.38427 -0.16126
|
|
136 10F-1 0.11916 0.14726 -0.11674 0.01328 -0.00580
|
|
137 10F+2 -0.30566 0.30011 -0.06424 -0.04072 0.17928
|
|
138 10F-2 0.38681 0.44062 0.10016 0.06178 -0.22083
|
|
139 10F+3 -0.35310 0.17331 0.10538 0.15673 0.25258
|
|
140 10F-3 0.23058 0.40851 0.24171 0.05743 -0.19096
|
|
141 4 H 1S 0.02896 -0.04417 0.07656 0.01599 -0.03346
|
|
142 2S 0.19101 -0.42786 -0.21596 -0.04591 0.09525
|
|
143 3S 0.49423 0.02653 -0.09123 0.36138 0.13940
|
|
144 4S -0.02361 0.21114 -0.01482 0.00884 0.03208
|
|
145 5PX -0.38828 0.44339 -0.19663 0.19504 -0.12854
|
|
146 5PY 0.58320 0.21000 -0.12473 0.04632 0.28596
|
|
147 5PZ -0.05195 -0.19468 -0.31436 0.26420 -0.15037
|
|
148 6PX 0.34591 -0.54874 0.39848 -0.40924 0.37876
|
|
149 6PY -0.19291 -0.00581 0.35836 -0.11302 -0.70372
|
|
150 6PZ -0.14679 0.25390 0.80584 -0.64641 0.26576
|
|
151 7PX -0.17651 0.45014 0.15381 -0.07822 0.28323
|
|
152 7PY 0.60011 0.33206 0.23319 -0.00038 -0.39621
|
|
153 7PZ -0.22451 -0.26133 0.36308 -0.41106 0.05568
|
|
154 8D 0 -0.03905 -0.03989 0.36476 -0.43695 0.37376
|
|
155 8D+1 -0.04876 0.02490 -0.27746 0.24656 0.09300
|
|
156 8D-1 0.00170 0.09557 -0.23492 -0.42194 -0.14188
|
|
157 8D+2 0.00029 -0.01623 -0.12308 0.27646 -0.17288
|
|
158 8D-2 0.01618 0.00570 -0.37961 -0.17601 0.52438
|
|
159 9D 0 0.18252 -0.01537 -0.85919 0.77443 -0.43863
|
|
160 9D+1 0.04853 -0.25738 0.48322 -0.43616 -0.07952
|
|
161 9D-1 -0.35949 -0.33471 0.03631 0.20968 0.43810
|
|
162 9D+2 -0.31379 0.16816 0.30015 -0.44154 0.53434
|
|
163 9D-2 0.40412 0.39275 0.57977 -0.03186 -0.76776
|
|
164 10F 0 -0.17625 0.23296 0.16437 -0.10667 0.09838
|
|
165 10F+1 0.07169 0.07874 -0.43711 0.38427 -0.16126
|
|
166 10F-1 0.11916 0.14726 -0.11674 -0.01328 -0.00580
|
|
167 10F+2 0.30566 -0.30011 0.06424 -0.04072 -0.17928
|
|
168 10F-2 -0.38681 -0.44062 -0.10016 0.06178 0.22083
|
|
169 10F+3 -0.35310 0.17331 0.10538 -0.15673 0.25258
|
|
170 10F-3 0.23058 0.40851 0.24171 -0.05743 -0.19096
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 8.11014 8.17158 8.17926 8.24414 8.25374
|
|
1 1 O 1S 0.01764 0.01428 0.01149 0.03160 -0.01003
|
|
2 2S -0.07353 -0.07501 -0.05435 -0.13747 0.04521
|
|
3 3S -0.54375 -0.58227 -0.39642 -1.07244 0.39946
|
|
4 4S 0.92825 1.05675 0.45819 1.86880 -0.93994
|
|
5 5S 1.12812 0.99457 0.79300 1.49510 -1.10320
|
|
6 6PX -0.06184 -0.02295 -0.01735 -0.07688 -0.03245
|
|
7 6PY 0.07080 -0.07380 0.03604 -0.01157 0.02470
|
|
8 6PZ -0.02604 -0.05134 -0.05248 -0.02533 0.00464
|
|
9 7PX -0.19788 -0.19074 -0.12424 -0.28952 0.12029
|
|
10 7PY -0.11661 -0.00518 -0.00548 -0.00997 0.00123
|
|
11 7PZ -0.13924 -0.11872 -0.06175 -0.20050 0.07790
|
|
12 8PX 1.05313 0.42693 0.24272 1.29393 -0.95020
|
|
13 8PY -0.38663 0.41826 -0.29281 -0.15401 -0.02534
|
|
14 8PZ 0.52471 0.95819 0.41153 0.85067 -0.29287
|
|
15 9PX 0.40422 0.18758 0.17530 0.48483 -0.14764
|
|
16 9PY -0.07544 0.21922 -0.10532 0.18478 -0.05893
|
|
17 9PZ 0.19913 0.26675 0.22793 0.23602 -0.09746
|
|
18 10D 0 -0.00068 -0.02095 -0.02380 -0.00910 -0.01478
|
|
19 10D+1 0.05330 0.04410 0.02496 0.07408 -0.02858
|
|
20 10D-1 0.01792 0.01489 -0.00043 0.02020 0.00623
|
|
21 10D+2 0.03417 0.04712 0.00646 0.04539 -0.01702
|
|
22 10D-2 0.04182 0.00480 0.02375 0.02697 -0.00906
|
|
23 11D 0 0.00587 0.07529 -0.02099 -0.01301 0.05177
|
|
24 11D+1 0.04421 0.04692 -0.01283 0.02485 -0.07601
|
|
25 11D-1 -0.08928 0.06368 0.00346 -0.07064 0.07916
|
|
26 11D+2 0.09947 -0.10919 -0.03402 0.00646 -0.14139
|
|
27 11D-2 -0.10603 0.04805 0.00188 -0.05937 0.13478
|
|
28 12D 0 -0.04347 0.34380 0.16099 -0.09643 0.35909
|
|
29 12D+1 0.32955 0.53729 0.24414 0.59225 -0.17008
|
|
30 12D-1 -0.18765 0.17830 0.01256 0.14225 -0.06343
|
|
31 12D+2 0.44399 0.02014 0.00167 0.25653 -0.26361
|
|
32 12D-2 -0.36473 0.42460 -0.17526 0.03996 -0.30538
|
|
33 13F 0 0.02851 0.02583 0.02160 0.02490 0.01365
|
|
34 13F+1 -0.01229 0.02627 0.02399 -0.00883 0.03332
|
|
35 13F-1 0.00217 -0.01483 0.00295 -0.00733 -0.00214
|
|
36 13F+2 -0.00437 -0.03545 -0.01088 -0.03398 0.01577
|
|
37 13F-2 -0.05380 -0.00074 -0.02063 -0.03471 -0.00997
|
|
38 13F+3 0.01034 -0.04474 0.00208 -0.02355 -0.00378
|
|
39 13F-3 -0.03528 -0.00083 -0.03958 -0.02571 0.00983
|
|
40 14F 0 -0.07250 -0.00991 -0.02658 -0.11407 0.17602
|
|
41 14F+1 0.02346 0.20542 0.04490 0.08631 0.04442
|
|
42 14F-1 -0.01947 -0.02694 0.06790 0.04732 -0.02736
|
|
43 14F+2 0.16205 0.12260 0.02205 0.23928 -0.12653
|
|
44 14F-2 -0.04788 0.06140 0.02103 0.02893 -0.03542
|
|
45 14F+3 0.12905 0.01273 0.02446 0.07716 -0.20385
|
|
46 14F-3 -0.06811 0.12779 0.02725 0.09435 0.02342
|
|
47 15G 0 0.04638 -0.04351 0.00107 -0.00861 0.01908
|
|
48 15G+1 0.02347 0.10486 0.07564 0.00439 0.12128
|
|
49 15G-1 -0.00018 0.01592 0.05084 0.01757 0.02840
|
|
50 15G+2 0.01548 0.05225 -0.00835 -0.02868 0.07875
|
|
51 15G-2 -0.06466 0.01741 0.08020 -0.05357 0.00673
|
|
52 15G+3 0.05212 -0.06149 0.04291 -0.03070 0.02143
|
|
53 15G-3 -0.16862 0.02485 -0.04355 -0.06606 0.05707
|
|
54 15G+4 0.12100 -0.15646 0.03391 -0.05754 0.01990
|
|
55 15G-4 -0.05241 0.00290 -0.11427 -0.07161 0.02066
|
|
56 2 O 1S 0.01764 0.01428 -0.01149 -0.03160 -0.01003
|
|
57 2S -0.07353 -0.07501 0.05435 0.13747 0.04521
|
|
58 3S -0.54375 -0.58227 0.39642 1.07244 0.39946
|
|
59 4S 0.92825 1.05675 -0.45819 -1.86880 -0.93994
|
|
60 5S 1.12812 0.99457 -0.79300 -1.49510 -1.10320
|
|
61 6PX 0.06184 0.02295 -0.01735 -0.07688 0.03245
|
|
62 6PY -0.07080 0.07380 0.03604 -0.01157 -0.02470
|
|
63 6PZ -0.02604 -0.05134 0.05248 0.02533 0.00464
|
|
64 7PX 0.19788 0.19074 -0.12424 -0.28952 -0.12029
|
|
65 7PY 0.11661 0.00518 -0.00548 -0.00997 -0.00123
|
|
66 7PZ -0.13924 -0.11872 0.06175 0.20050 0.07790
|
|
67 8PX -1.05313 -0.42693 0.24272 1.29393 0.95020
|
|
68 8PY 0.38663 -0.41826 -0.29281 -0.15401 0.02534
|
|
69 8PZ 0.52471 0.95819 -0.41153 -0.85067 -0.29287
|
|
70 9PX -0.40422 -0.18758 0.17530 0.48483 0.14764
|
|
71 9PY 0.07544 -0.21922 -0.10532 0.18478 0.05893
|
|
72 9PZ 0.19913 0.26675 -0.22793 -0.23602 -0.09746
|
|
73 10D 0 -0.00068 -0.02095 0.02380 0.00910 -0.01478
|
|
74 10D+1 -0.05330 -0.04410 0.02496 0.07408 0.02858
|
|
75 10D-1 -0.01792 -0.01489 -0.00043 0.02020 -0.00623
|
|
76 10D+2 0.03417 0.04712 -0.00646 -0.04539 -0.01702
|
|
77 10D-2 0.04182 0.00480 -0.02375 -0.02697 -0.00906
|
|
78 11D 0 0.00587 0.07529 0.02099 0.01301 0.05177
|
|
79 11D+1 -0.04421 -0.04692 -0.01283 0.02485 0.07601
|
|
80 11D-1 0.08928 -0.06368 0.00346 -0.07064 -0.07916
|
|
81 11D+2 0.09947 -0.10919 0.03402 -0.00646 -0.14139
|
|
82 11D-2 -0.10603 0.04805 -0.00188 0.05937 0.13478
|
|
83 12D 0 -0.04347 0.34380 -0.16099 0.09643 0.35909
|
|
84 12D+1 -0.32955 -0.53729 0.24414 0.59225 0.17008
|
|
85 12D-1 0.18765 -0.17830 0.01256 0.14225 0.06343
|
|
86 12D+2 0.44399 0.02014 -0.00167 -0.25653 -0.26361
|
|
87 12D-2 -0.36473 0.42460 0.17526 -0.03996 -0.30538
|
|
88 13F 0 0.02851 0.02583 -0.02160 -0.02490 0.01365
|
|
89 13F+1 0.01229 -0.02627 0.02399 -0.00883 -0.03332
|
|
90 13F-1 -0.00217 0.01483 0.00295 -0.00733 0.00214
|
|
91 13F+2 -0.00437 -0.03545 0.01088 0.03398 0.01577
|
|
92 13F-2 -0.05380 -0.00074 0.02063 0.03471 -0.00997
|
|
93 13F+3 -0.01034 0.04474 0.00208 -0.02355 0.00378
|
|
94 13F-3 0.03528 0.00083 -0.03958 -0.02571 -0.00983
|
|
95 14F 0 -0.07250 -0.00991 0.02658 0.11407 0.17602
|
|
96 14F+1 -0.02346 -0.20542 0.04490 0.08631 -0.04442
|
|
97 14F-1 0.01947 0.02694 0.06790 0.04732 0.02736
|
|
98 14F+2 0.16205 0.12260 -0.02205 -0.23928 -0.12653
|
|
99 14F-2 -0.04788 0.06140 -0.02103 -0.02893 -0.03542
|
|
100 14F+3 -0.12905 -0.01273 0.02446 0.07716 0.20385
|
|
101 14F-3 0.06811 -0.12779 0.02725 0.09435 -0.02342
|
|
102 15G 0 0.04638 -0.04351 -0.00107 0.00861 0.01908
|
|
103 15G+1 -0.02347 -0.10486 0.07564 0.00439 -0.12128
|
|
104 15G-1 0.00018 -0.01592 0.05084 0.01757 -0.02840
|
|
105 15G+2 0.01548 0.05225 0.00835 0.02868 0.07875
|
|
106 15G-2 -0.06466 0.01741 -0.08020 0.05357 0.00673
|
|
107 15G+3 -0.05212 0.06149 0.04291 -0.03070 -0.02143
|
|
108 15G-3 0.16862 -0.02485 -0.04355 -0.06606 -0.05707
|
|
109 15G+4 0.12100 -0.15646 -0.03391 0.05754 0.01990
|
|
110 15G-4 -0.05241 0.00290 0.11427 0.07161 0.02066
|
|
111 3 H 1S 0.32862 0.31343 0.10340 0.41892 -0.21036
|
|
112 2S -0.94680 -1.02299 -0.31590 -1.36512 0.77624
|
|
113 3S -1.12241 -0.95635 -0.58047 -1.62972 1.15578
|
|
114 4S -0.13750 -0.14540 -0.06086 -0.34926 0.14258
|
|
115 5PX 0.34726 0.12993 0.06329 0.40130 -0.28878
|
|
116 5PY -0.17075 0.14878 -0.04693 0.07362 -0.00714
|
|
117 5PZ 0.18690 0.35646 0.15079 0.27452 -0.00213
|
|
118 6PX -0.10335 0.39213 0.09223 0.08230 0.05704
|
|
119 6PY 0.60010 -0.22133 0.17009 0.10973 -0.09606
|
|
120 6PZ 0.06336 -0.36065 -0.19225 0.02651 -0.40905
|
|
121 7PX 0.48250 0.71770 0.27435 0.87185 -0.49753
|
|
122 7PY 0.46543 -0.09983 0.18448 0.37346 -0.21267
|
|
123 7PZ 0.40522 0.11269 0.04595 0.58995 -0.59026
|
|
124 8D 0 0.16605 -0.32112 -0.11473 -0.27008 0.26135
|
|
125 8D+1 0.06957 0.26775 -0.21099 0.52280 -0.48416
|
|
126 8D-1 0.32510 -0.47655 0.68764 0.00247 -0.28117
|
|
127 8D+2 0.17727 0.21017 0.32550 -0.06311 0.35877
|
|
128 8D-2 0.48902 0.13370 -0.10658 0.18332 0.30602
|
|
129 9D 0 -0.12746 0.50572 0.21560 0.22892 0.04219
|
|
130 9D+1 -0.04579 -0.06723 0.23387 -0.38074 0.55647
|
|
131 9D-1 -0.50105 0.52863 -0.47551 -0.11361 0.36577
|
|
132 9D+2 0.05895 -0.44138 -0.19311 0.05855 -0.32393
|
|
133 9D-2 -0.70109 0.01479 -0.04626 -0.28383 -0.08446
|
|
134 10F 0 0.10877 0.02569 0.02798 0.03646 0.08036
|
|
135 10F+1 -0.03911 -0.20936 -0.11079 -0.07964 -0.08990
|
|
136 10F-1 0.06453 -0.20283 0.07069 -0.05528 -0.08841
|
|
137 10F+2 -0.20179 -0.04034 -0.15576 -0.19074 0.08753
|
|
138 10F-2 0.15764 -0.22455 0.03022 0.00685 -0.16827
|
|
139 10F+3 -0.17609 0.05099 0.00314 -0.20826 0.16197
|
|
140 10F-3 0.13441 -0.00741 -0.05275 -0.02913 0.06965
|
|
141 4 H 1S 0.32862 0.31343 -0.10340 -0.41892 -0.21036
|
|
142 2S -0.94680 -1.02299 0.31590 1.36512 0.77624
|
|
143 3S -1.12241 -0.95635 0.58047 1.62972 1.15578
|
|
144 4S -0.13750 -0.14540 0.06086 0.34926 0.14258
|
|
145 5PX -0.34726 -0.12993 0.06329 0.40130 0.28878
|
|
146 5PY 0.17075 -0.14878 -0.04693 0.07362 0.00714
|
|
147 5PZ 0.18690 0.35646 -0.15079 -0.27452 -0.00213
|
|
148 6PX 0.10335 -0.39213 0.09223 0.08230 -0.05704
|
|
149 6PY -0.60010 0.22133 0.17009 0.10973 0.09606
|
|
150 6PZ 0.06336 -0.36065 0.19225 -0.02651 -0.40905
|
|
151 7PX -0.48250 -0.71770 0.27435 0.87185 0.49753
|
|
152 7PY -0.46543 0.09983 0.18448 0.37346 0.21267
|
|
153 7PZ 0.40522 0.11269 -0.04595 -0.58995 -0.59026
|
|
154 8D 0 0.16605 -0.32112 0.11473 0.27008 0.26135
|
|
155 8D+1 -0.06957 -0.26775 -0.21099 0.52280 0.48416
|
|
156 8D-1 -0.32510 0.47655 0.68764 0.00247 0.28117
|
|
157 8D+2 0.17727 0.21017 -0.32550 0.06311 0.35877
|
|
158 8D-2 0.48902 0.13370 0.10658 -0.18332 0.30602
|
|
159 9D 0 -0.12746 0.50572 -0.21560 -0.22892 0.04219
|
|
160 9D+1 0.04579 0.06723 0.23387 -0.38074 -0.55647
|
|
161 9D-1 0.50105 -0.52863 -0.47551 -0.11361 -0.36577
|
|
162 9D+2 0.05895 -0.44138 0.19311 -0.05855 -0.32393
|
|
163 9D-2 -0.70109 0.01479 0.04626 0.28383 -0.08446
|
|
164 10F 0 0.10877 0.02569 -0.02798 -0.03646 0.08036
|
|
165 10F+1 0.03911 0.20936 -0.11079 -0.07964 0.08990
|
|
166 10F-1 -0.06453 0.20283 0.07069 -0.05528 0.08841
|
|
167 10F+2 -0.20179 -0.04034 0.15576 0.19074 0.08753
|
|
168 10F-2 0.15764 -0.22455 -0.03022 -0.00685 -0.16827
|
|
169 10F+3 0.17609 -0.05099 0.00314 -0.20826 -0.16197
|
|
170 10F-3 -0.13441 0.00741 -0.05275 -0.02913 -0.06965
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 8.33143 8.46689 8.78447 8.80789 8.80878
|
|
1 1 O 1S 0.01402 0.00984 0.00301 -0.00175 -0.00791
|
|
2 2S -0.04442 -0.04747 -0.06143 0.04049 0.00765
|
|
3 3S -0.30411 -0.30017 -0.35009 0.22128 0.09483
|
|
4 4S 0.43166 0.31832 -0.83743 0.73693 -0.53588
|
|
5 5S 1.06151 -0.98561 -0.75164 0.35382 0.17628
|
|
6 6PX -0.03026 -0.10890 0.00405 -0.17013 0.08242
|
|
7 6PY 0.03143 -0.18270 0.00201 -0.00875 -0.13464
|
|
8 6PZ -0.06761 0.01418 0.18471 0.09441 0.01577
|
|
9 7PX -0.09665 -0.05889 -0.29048 0.42869 -0.13876
|
|
10 7PY -0.04331 0.11455 -0.09023 0.06356 0.19120
|
|
11 7PZ -0.03483 -0.09621 -0.43695 0.00270 -0.04744
|
|
12 8PX 0.47085 -0.07142 -0.81002 -0.47629 0.16030
|
|
13 8PY 0.55784 0.26028 0.24118 -0.09679 -1.31560
|
|
14 8PZ 0.35622 -0.26755 0.59019 1.08997 0.11125
|
|
15 9PX 0.10858 -0.05035 -0.22400 0.18947 0.09783
|
|
16 9PY -0.04229 0.44395 0.03045 0.08013 -0.11889
|
|
17 9PZ 0.21136 -0.32363 -0.15339 0.05457 0.09211
|
|
18 10D 0 -0.01079 0.00068 0.00526 0.01364 -0.00589
|
|
19 10D+1 0.04655 0.04808 0.01821 0.00051 -0.00560
|
|
20 10D-1 0.01189 -0.00880 -0.02493 -0.00104 0.00297
|
|
21 10D+2 0.01576 0.00799 -0.00230 -0.01779 -0.01331
|
|
22 10D-2 0.00603 -0.00344 -0.00071 0.01686 -0.01072
|
|
23 11D 0 0.05297 -0.09284 0.31580 0.42752 0.09442
|
|
24 11D+1 -0.00333 -0.17786 0.09326 0.23617 0.16432
|
|
25 11D-1 0.12653 -0.02606 0.09430 0.07105 -0.27053
|
|
26 11D+2 -0.09223 -0.16902 -0.27291 -0.22078 0.17438
|
|
27 11D-2 0.04265 0.11595 0.04199 -0.04769 -0.48008
|
|
28 12D 0 -0.04761 -0.02188 0.39534 0.57680 0.09447
|
|
29 12D+1 0.06770 -0.00396 0.27359 0.20591 0.12613
|
|
30 12D-1 0.09196 0.34411 0.24586 -0.00923 -0.49497
|
|
31 12D+2 0.14760 0.22053 -0.23687 -0.31030 0.17234
|
|
32 12D-2 0.49249 0.08984 0.20254 -0.23209 -0.73129
|
|
33 13F 0 -0.00162 0.01066 0.05663 -0.05842 -0.01220
|
|
34 13F+1 -0.00770 -0.03432 -0.07328 -0.04599 -0.01692
|
|
35 13F-1 -0.00225 -0.00584 -0.02776 -0.02103 -0.01017
|
|
36 13F+2 -0.02505 -0.02539 -0.05651 0.05299 -0.04046
|
|
37 13F-2 0.03332 0.00169 -0.05020 0.00448 0.05527
|
|
38 13F+3 0.01147 -0.03841 -0.01962 0.04118 -0.03148
|
|
39 13F-3 -0.00343 0.01009 -0.03414 0.03729 -0.00365
|
|
40 14F 0 -0.02839 0.02518 0.01866 0.21538 -0.03920
|
|
41 14F+1 0.02658 -0.05169 0.46222 0.52240 0.11559
|
|
42 14F-1 0.04809 0.03510 0.12970 0.09552 -0.04604
|
|
43 14F+2 -0.00852 0.00902 0.06427 -0.08435 0.23552
|
|
44 14F-2 0.20517 0.02218 0.20745 -0.03000 -0.43516
|
|
45 14F+3 0.05945 -0.04421 -0.13963 -0.23646 0.21372
|
|
46 14F-3 0.14646 0.05619 0.06962 -0.15412 -0.33831
|
|
47 15G 0 0.04690 0.06556 0.04705 -0.03238 -0.09771
|
|
48 15G+1 0.06699 0.01629 0.06769 -0.04217 0.09634
|
|
49 15G-1 -0.05662 0.04690 -0.14682 0.00527 -0.07229
|
|
50 15G+2 -0.02809 -0.17211 -0.07242 0.04715 -0.11901
|
|
51 15G-2 0.01810 0.02421 0.06772 0.06499 -0.03719
|
|
52 15G+3 -0.10358 -0.00727 -0.05152 0.08245 0.11292
|
|
53 15G-3 0.04687 0.13093 -0.18911 -0.02040 -0.04852
|
|
54 15G+4 0.00630 -0.10462 -0.06743 -0.00599 -0.06590
|
|
55 15G-4 0.11696 0.00206 0.00602 0.09630 -0.05995
|
|
56 2 O 1S -0.01402 0.00984 0.00301 0.00175 -0.00791
|
|
57 2S 0.04442 -0.04747 -0.06143 -0.04049 0.00765
|
|
58 3S 0.30411 -0.30017 -0.35009 -0.22128 0.09483
|
|
59 4S -0.43166 0.31832 -0.83743 -0.73693 -0.53588
|
|
60 5S -1.06151 -0.98561 -0.75164 -0.35382 0.17628
|
|
61 6PX -0.03026 0.10890 -0.00405 -0.17013 -0.08242
|
|
62 6PY 0.03143 0.18270 -0.00201 -0.00875 0.13464
|
|
63 6PZ 0.06761 0.01418 0.18471 -0.09441 0.01577
|
|
64 7PX -0.09665 0.05889 0.29048 0.42869 0.13876
|
|
65 7PY -0.04331 -0.11455 0.09023 0.06356 -0.19120
|
|
66 7PZ 0.03483 -0.09621 -0.43695 -0.00270 -0.04744
|
|
67 8PX 0.47085 0.07142 0.81002 -0.47629 -0.16030
|
|
68 8PY 0.55784 -0.26028 -0.24118 -0.09679 1.31560
|
|
69 8PZ -0.35622 -0.26755 0.59019 -1.08997 0.11125
|
|
70 9PX 0.10858 0.05035 0.22400 0.18947 -0.09783
|
|
71 9PY -0.04229 -0.44395 -0.03045 0.08013 0.11889
|
|
72 9PZ -0.21136 -0.32363 -0.15339 -0.05457 0.09211
|
|
73 10D 0 0.01079 0.00068 0.00526 -0.01364 -0.00589
|
|
74 10D+1 0.04655 -0.04808 -0.01821 0.00051 0.00560
|
|
75 10D-1 0.01189 0.00880 0.02493 -0.00104 -0.00297
|
|
76 10D+2 -0.01576 0.00799 -0.00230 0.01779 -0.01331
|
|
77 10D-2 -0.00603 -0.00344 -0.00071 -0.01686 -0.01072
|
|
78 11D 0 -0.05297 -0.09284 0.31580 -0.42752 0.09442
|
|
79 11D+1 -0.00333 0.17786 -0.09326 0.23617 -0.16432
|
|
80 11D-1 0.12653 0.02606 -0.09430 0.07105 0.27053
|
|
81 11D+2 0.09223 -0.16902 -0.27291 0.22078 0.17438
|
|
82 11D-2 -0.04265 0.11595 0.04199 0.04769 -0.48008
|
|
83 12D 0 0.04761 -0.02188 0.39534 -0.57680 0.09447
|
|
84 12D+1 0.06770 0.00396 -0.27359 0.20591 -0.12613
|
|
85 12D-1 0.09196 -0.34411 -0.24586 -0.00923 0.49497
|
|
86 12D+2 -0.14760 0.22053 -0.23687 0.31030 0.17234
|
|
87 12D-2 -0.49249 0.08984 0.20254 0.23209 -0.73129
|
|
88 13F 0 0.00162 0.01066 0.05663 0.05842 -0.01220
|
|
89 13F+1 -0.00770 0.03432 0.07328 -0.04599 0.01692
|
|
90 13F-1 -0.00225 0.00584 0.02776 -0.02103 0.01017
|
|
91 13F+2 0.02505 -0.02539 -0.05651 -0.05299 -0.04046
|
|
92 13F-2 -0.03332 0.00169 -0.05020 -0.00448 0.05527
|
|
93 13F+3 0.01147 0.03841 0.01962 0.04118 0.03148
|
|
94 13F-3 -0.00343 -0.01009 0.03414 0.03729 0.00365
|
|
95 14F 0 0.02839 0.02518 0.01866 -0.21538 -0.03920
|
|
96 14F+1 0.02658 0.05169 -0.46222 0.52240 -0.11559
|
|
97 14F-1 0.04809 -0.03510 -0.12970 0.09552 0.04604
|
|
98 14F+2 0.00852 0.00902 0.06427 0.08435 0.23552
|
|
99 14F-2 -0.20517 0.02218 0.20745 0.03000 -0.43516
|
|
100 14F+3 0.05945 0.04421 0.13963 -0.23646 -0.21372
|
|
101 14F-3 0.14646 -0.05619 -0.06962 -0.15412 0.33831
|
|
102 15G 0 -0.04690 0.06556 0.04705 0.03238 -0.09771
|
|
103 15G+1 0.06699 -0.01629 -0.06769 -0.04217 -0.09634
|
|
104 15G-1 -0.05662 -0.04690 0.14682 0.00527 0.07229
|
|
105 15G+2 0.02809 -0.17211 -0.07242 -0.04715 -0.11901
|
|
106 15G-2 -0.01810 0.02421 0.06772 -0.06499 -0.03719
|
|
107 15G+3 -0.10358 0.00727 0.05152 0.08245 -0.11292
|
|
108 15G-3 0.04687 -0.13093 0.18911 -0.02040 0.04852
|
|
109 15G+4 -0.00630 -0.10462 -0.06743 0.00599 -0.06590
|
|
110 15G-4 -0.11696 0.00206 0.00602 -0.09630 -0.05995
|
|
111 3 H 1S 0.24960 0.17555 -0.15010 0.10776 -0.08675
|
|
112 2S -0.75279 -0.48351 -0.14722 0.13083 0.14256
|
|
113 3S -0.55230 1.32986 1.55890 -1.10278 0.00428
|
|
114 4S -0.08454 -0.03048 -0.00628 -0.05784 0.00540
|
|
115 5PX 0.16217 0.18707 -0.03044 -0.71614 0.14921
|
|
116 5PY 0.15475 -0.00298 0.32745 -0.14176 -0.94210
|
|
117 5PZ 0.09717 0.10592 0.74482 0.54426 0.15383
|
|
118 6PX 0.09166 -0.29270 0.16022 1.27472 -0.31314
|
|
119 6PY -0.35369 -0.12837 -0.58208 0.25528 1.75876
|
|
120 6PZ 0.08943 -0.11297 -1.35970 -1.08513 -0.30063
|
|
121 7PX 0.40747 -0.39982 -0.55995 0.56647 -0.12280
|
|
122 7PY -0.30429 -0.73841 -0.26734 0.23410 0.32461
|
|
123 7PZ 0.22168 0.02348 -0.56789 0.22258 -0.17806
|
|
124 8D 0 0.40696 0.39462 0.17314 0.17645 0.01091
|
|
125 8D+1 -0.01833 0.11317 -0.21508 0.31407 -0.15391
|
|
126 8D-1 -0.22199 0.12850 -0.01248 0.19511 -0.17486
|
|
127 8D+2 0.60854 0.47468 -0.27905 -0.01428 -0.03563
|
|
128 8D-2 0.16379 -0.40231 -0.12194 0.02685 -0.05958
|
|
129 9D 0 -0.30732 -0.47169 0.45725 0.71247 0.19613
|
|
130 9D+1 -0.05453 0.00688 0.86477 -0.15672 0.40186
|
|
131 9D-1 0.36921 0.09110 0.38643 -0.12103 -0.44619
|
|
132 9D+2 -0.61471 -0.26990 0.07324 -0.64427 0.43772
|
|
133 9D-2 0.20294 0.67386 0.37712 -0.33709 -0.88883
|
|
134 10F 0 0.15651 0.12265 0.03466 -0.25895 -0.04557
|
|
135 10F+1 -0.05586 0.10638 -0.47635 -0.44359 -0.17197
|
|
136 10F-1 0.00310 0.07377 -0.13163 -0.13216 0.02054
|
|
137 10F+2 0.04888 -0.07566 -0.20104 0.13739 -0.23163
|
|
138 10F-2 -0.18418 -0.15384 -0.27589 0.06005 0.41298
|
|
139 10F+3 0.15315 0.10714 0.05900 0.28822 -0.33134
|
|
140 10F-3 -0.03325 -0.19946 -0.11441 0.19222 0.38189
|
|
141 4 H 1S -0.24960 0.17555 -0.15010 -0.10776 -0.08675
|
|
142 2S 0.75279 -0.48351 -0.14722 -0.13083 0.14256
|
|
143 3S 0.55230 1.32986 1.55890 1.10278 0.00428
|
|
144 4S 0.08454 -0.03048 -0.00628 0.05784 0.00540
|
|
145 5PX 0.16217 -0.18707 0.03044 -0.71614 -0.14921
|
|
146 5PY 0.15475 0.00298 -0.32745 -0.14176 0.94210
|
|
147 5PZ -0.09717 0.10592 0.74482 -0.54426 0.15383
|
|
148 6PX 0.09166 0.29270 -0.16022 1.27472 0.31314
|
|
149 6PY -0.35369 0.12837 0.58208 0.25528 -1.75876
|
|
150 6PZ -0.08943 -0.11297 -1.35970 1.08513 -0.30063
|
|
151 7PX 0.40747 0.39982 0.55995 0.56647 0.12280
|
|
152 7PY -0.30429 0.73841 0.26734 0.23410 -0.32461
|
|
153 7PZ -0.22168 0.02348 -0.56789 -0.22258 -0.17806
|
|
154 8D 0 -0.40696 0.39462 0.17314 -0.17645 0.01091
|
|
155 8D+1 -0.01833 -0.11317 0.21508 0.31407 0.15391
|
|
156 8D-1 -0.22199 -0.12850 0.01248 0.19511 0.17486
|
|
157 8D+2 -0.60854 0.47468 -0.27905 0.01428 -0.03563
|
|
158 8D-2 -0.16379 -0.40231 -0.12194 -0.02685 -0.05958
|
|
159 9D 0 0.30732 -0.47169 0.45725 -0.71247 0.19613
|
|
160 9D+1 -0.05453 -0.00688 -0.86477 -0.15672 -0.40186
|
|
161 9D-1 0.36921 -0.09110 -0.38643 -0.12103 0.44619
|
|
162 9D+2 0.61471 -0.26990 0.07324 0.64427 0.43772
|
|
163 9D-2 -0.20294 0.67386 0.37712 0.33709 -0.88883
|
|
164 10F 0 -0.15651 0.12265 0.03466 0.25895 -0.04557
|
|
165 10F+1 -0.05586 -0.10638 0.47635 -0.44359 0.17197
|
|
166 10F-1 0.00310 -0.07377 0.13163 -0.13216 -0.02054
|
|
167 10F+2 -0.04888 -0.07566 -0.20104 -0.13739 -0.23163
|
|
168 10F-2 0.18418 -0.15384 -0.27589 -0.06005 0.41298
|
|
169 10F+3 0.15315 -0.10714 -0.05900 0.28822 0.33134
|
|
170 10F-3 -0.03325 0.19946 0.11441 0.19222 -0.38189
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 8.87219 8.87435 8.94921 9.05660 9.10337
|
|
1 1 O 1S 0.00255 0.00204 -0.01114 0.00037 0.00333
|
|
2 2S -0.06143 -0.05370 0.04830 -0.03122 -0.00451
|
|
3 3S -0.22468 -0.24183 0.26875 -0.25029 -0.02738
|
|
4 4S -1.77639 -1.15043 0.57390 -0.12778 -0.18160
|
|
5 5S -1.13939 -1.07676 0.42104 -0.20217 0.01725
|
|
6 6PX 0.02384 0.12018 0.04626 0.07786 0.02195
|
|
7 6PY 0.04216 0.00492 0.04956 0.01070 0.09729
|
|
8 6PZ 0.09505 -0.07611 -0.01109 0.03598 0.02174
|
|
9 7PX -0.39327 -0.46446 0.07364 -0.20914 -0.07103
|
|
10 7PY -0.15397 -0.08215 -0.20227 -0.04753 -0.10609
|
|
11 7PZ -0.39276 -0.08016 0.11258 -0.13124 -0.05909
|
|
12 8PX -1.09342 0.11286 0.48683 0.01954 0.06216
|
|
13 8PY 0.27295 0.11771 1.81557 -0.06836 -0.27206
|
|
14 8PZ 0.06992 -1.24875 0.15796 0.22352 0.05495
|
|
15 9PX -0.34830 -0.30952 0.17974 -0.07443 0.00722
|
|
16 9PY -0.12981 -0.02811 0.26682 -0.00482 -0.05100
|
|
17 9PZ -0.24166 -0.22303 0.10077 -0.01664 0.02119
|
|
18 10D 0 0.01181 -0.01841 0.02000 0.00342 0.03278
|
|
19 10D+1 0.02071 0.01289 0.00241 0.00577 0.00650
|
|
20 10D-1 0.00521 -0.00985 0.00428 0.06955 -0.00525
|
|
21 10D+2 0.01088 0.01263 0.01349 -0.00892 0.02260
|
|
22 10D-2 -0.01009 0.01034 -0.03636 0.02136 -0.00749
|
|
23 11D 0 0.24856 -0.41173 -0.04870 0.07656 0.04463
|
|
24 11D+1 -0.03327 -0.29035 0.03698 0.08691 0.02990
|
|
25 11D-1 0.11359 -0.04839 0.30511 0.04854 -0.09727
|
|
26 11D+2 -0.28888 0.12677 -0.07942 -0.01158 0.09018
|
|
27 11D-2 0.03028 0.12288 0.40159 -0.01592 -0.13767
|
|
28 12D 0 0.27479 -0.50711 0.03965 0.11209 0.04088
|
|
29 12D+1 0.07287 -0.25909 -0.06753 0.19962 0.10012
|
|
30 12D-1 0.15528 -0.00050 0.47961 0.00115 -0.13526
|
|
31 12D+2 -0.23489 0.25781 0.08813 0.10962 0.03382
|
|
32 12D-2 0.17579 0.15039 0.69641 0.06725 -0.16478
|
|
33 13F 0 0.04085 0.06732 -0.01439 -0.01392 0.00682
|
|
34 13F+1 -0.06675 0.02609 0.02191 -0.02025 -0.02417
|
|
35 13F-1 -0.02691 0.00292 -0.01053 -0.01657 0.02891
|
|
36 13F+2 -0.09966 -0.06266 0.05018 -0.07768 -0.01804
|
|
37 13F-2 -0.05192 -0.03555 0.00422 -0.04853 0.00473
|
|
38 13F+3 -0.00985 -0.06652 0.08831 0.00958 -0.02901
|
|
39 13F-3 -0.03498 -0.06931 -0.03190 -0.04059 0.07043
|
|
40 14F 0 -0.00678 -0.23770 -0.01842 0.02006 0.01864
|
|
41 14F+1 0.33293 -0.50095 -0.09799 0.17161 0.06981
|
|
42 14F-1 0.08000 -0.10548 -0.01933 0.06320 -0.10065
|
|
43 14F+2 0.07125 0.04279 -0.17136 0.17634 0.11822
|
|
44 14F-2 0.23539 0.06507 0.40220 0.08252 -0.16997
|
|
45 14F+3 -0.17127 0.21620 -0.23988 0.11753 0.08574
|
|
46 14F-3 0.08059 0.22449 0.31478 0.05329 -0.08638
|
|
47 15G 0 0.09517 0.04957 0.01113 -0.01485 0.49267
|
|
48 15G+1 0.05554 0.05958 0.04517 -0.07306 -0.12332
|
|
49 15G-1 0.01480 -0.01945 -0.07285 0.57157 0.02413
|
|
50 15G+2 -0.06906 -0.08620 -0.01933 -0.02593 0.36014
|
|
51 15G-2 -0.11708 -0.00104 -0.02704 -0.15445 0.15091
|
|
52 15G+3 -0.19091 -0.07445 0.20655 -0.03381 -0.00488
|
|
53 15G-3 -0.00032 -0.12026 0.15449 0.16270 0.00477
|
|
54 15G+4 -0.01407 -0.08971 -0.04696 -0.08592 -0.09561
|
|
55 15G-4 -0.15945 0.00134 -0.16426 0.00801 -0.06273
|
|
56 2 O 1S -0.00255 0.00204 0.01114 0.00037 0.00333
|
|
57 2S 0.06143 -0.05370 -0.04830 -0.03122 -0.00451
|
|
58 3S 0.22468 -0.24183 -0.26875 -0.25029 -0.02738
|
|
59 4S 1.77639 -1.15043 -0.57390 -0.12778 -0.18160
|
|
60 5S 1.13939 -1.07676 -0.42104 -0.20217 0.01725
|
|
61 6PX 0.02384 -0.12018 0.04626 -0.07786 -0.02195
|
|
62 6PY 0.04216 -0.00492 0.04956 -0.01070 -0.09729
|
|
63 6PZ -0.09505 -0.07611 0.01109 0.03598 0.02174
|
|
64 7PX -0.39327 0.46446 0.07364 0.20914 0.07103
|
|
65 7PY -0.15397 0.08215 -0.20227 0.04753 0.10609
|
|
66 7PZ 0.39276 -0.08016 -0.11258 -0.13124 -0.05909
|
|
67 8PX -1.09342 -0.11286 0.48683 -0.01954 -0.06216
|
|
68 8PY 0.27295 -0.11771 1.81557 0.06836 0.27206
|
|
69 8PZ -0.06992 -1.24875 -0.15796 0.22352 0.05495
|
|
70 9PX -0.34830 0.30952 0.17974 0.07443 -0.00722
|
|
71 9PY -0.12981 0.02811 0.26682 0.00482 0.05100
|
|
72 9PZ 0.24166 -0.22303 -0.10077 -0.01664 0.02119
|
|
73 10D 0 -0.01181 -0.01841 -0.02000 0.00342 0.03278
|
|
74 10D+1 0.02071 -0.01289 0.00241 -0.00577 -0.00650
|
|
75 10D-1 0.00521 0.00985 0.00428 -0.06955 0.00525
|
|
76 10D+2 -0.01088 0.01263 -0.01349 -0.00892 0.02260
|
|
77 10D-2 0.01009 0.01034 0.03636 0.02136 -0.00749
|
|
78 11D 0 -0.24856 -0.41173 0.04870 0.07656 0.04463
|
|
79 11D+1 -0.03327 0.29035 0.03698 -0.08691 -0.02990
|
|
80 11D-1 0.11359 0.04839 0.30511 -0.04854 0.09727
|
|
81 11D+2 0.28888 0.12677 0.07942 -0.01158 0.09018
|
|
82 11D-2 -0.03028 0.12288 -0.40159 -0.01592 -0.13767
|
|
83 12D 0 -0.27479 -0.50711 -0.03965 0.11209 0.04088
|
|
84 12D+1 0.07287 0.25909 -0.06753 -0.19962 -0.10012
|
|
85 12D-1 0.15528 0.00050 0.47961 -0.00115 0.13526
|
|
86 12D+2 0.23489 0.25781 -0.08813 0.10962 0.03382
|
|
87 12D-2 -0.17579 0.15039 -0.69641 0.06725 -0.16478
|
|
88 13F 0 -0.04085 0.06732 0.01439 -0.01392 0.00682
|
|
89 13F+1 -0.06675 -0.02609 0.02191 0.02025 0.02417
|
|
90 13F-1 -0.02691 -0.00292 -0.01053 0.01657 -0.02891
|
|
91 13F+2 0.09966 -0.06266 -0.05018 -0.07768 -0.01804
|
|
92 13F-2 0.05192 -0.03555 -0.00422 -0.04853 0.00473
|
|
93 13F+3 -0.00985 0.06652 0.08831 -0.00958 0.02901
|
|
94 13F-3 -0.03498 0.06931 -0.03190 0.04059 -0.07043
|
|
95 14F 0 0.00678 -0.23770 0.01842 0.02006 0.01864
|
|
96 14F+1 0.33293 0.50095 -0.09799 -0.17161 -0.06981
|
|
97 14F-1 0.08000 0.10548 -0.01933 -0.06320 0.10065
|
|
98 14F+2 -0.07125 0.04279 0.17136 0.17634 0.11822
|
|
99 14F-2 -0.23539 0.06507 -0.40220 0.08252 -0.16997
|
|
100 14F+3 -0.17127 -0.21620 -0.23988 -0.11753 -0.08574
|
|
101 14F-3 0.08059 -0.22449 0.31478 -0.05329 0.08638
|
|
102 15G 0 -0.09517 0.04957 -0.01113 -0.01485 0.49267
|
|
103 15G+1 0.05554 -0.05958 0.04517 0.07306 0.12332
|
|
104 15G-1 0.01480 0.01945 -0.07285 -0.57157 -0.02413
|
|
105 15G+2 0.06906 -0.08620 0.01933 -0.02593 0.36014
|
|
106 15G-2 0.11708 -0.00104 0.02704 -0.15445 0.15091
|
|
107 15G+3 -0.19091 0.07445 0.20655 0.03381 0.00488
|
|
108 15G-3 -0.00032 0.12026 0.15449 -0.16270 -0.00477
|
|
109 15G+4 0.01407 -0.08971 0.04696 -0.08592 -0.09561
|
|
110 15G-4 0.15945 0.00134 0.16426 0.00801 -0.06273
|
|
111 3 H 1S -0.26345 -0.17810 0.11680 -0.02718 -0.02278
|
|
112 2S 0.17667 0.02943 -0.30527 -0.45563 -0.05599
|
|
113 3S 2.41483 2.00430 -1.30493 0.60638 0.12688
|
|
114 4S 0.08054 -0.00444 -0.08614 -0.01701 -0.00803
|
|
115 5PX 0.15051 0.76416 -0.21693 0.13703 0.11178
|
|
116 5PY 0.29759 0.21658 0.91357 -0.02814 -0.22557
|
|
117 5PZ 0.67732 -0.37084 -0.18266 0.25049 0.05824
|
|
118 6PX -0.35506 -1.47576 0.62922 0.02348 -0.14433
|
|
119 6PY -0.62762 -0.43904 -1.65483 0.05357 0.48742
|
|
120 6PZ -1.34007 0.74515 0.49316 -0.31420 -0.11453
|
|
121 7PX -1.01131 -0.94573 0.66100 -0.28298 -0.06153
|
|
122 7PY -0.39141 -0.26743 -0.08975 -0.01978 0.05323
|
|
123 7PZ -0.78745 -0.34918 0.43903 -0.22721 -0.08880
|
|
124 8D 0 0.18777 -0.15408 -0.03388 0.03913 0.03597
|
|
125 8D+1 -0.26308 -0.35971 0.06474 -0.15712 -0.01425
|
|
126 8D-1 -0.05188 -0.02924 0.03738 0.01009 -0.06114
|
|
127 8D+2 -0.26639 -0.03497 -0.02799 -0.23367 -0.01726
|
|
128 8D-2 -0.13093 -0.08016 0.16240 0.05510 -0.09988
|
|
129 9D 0 0.26623 -0.71317 -0.09027 0.07957 0.01499
|
|
130 9D+1 1.03418 0.37029 -0.55784 0.38667 0.14616
|
|
131 9D-1 0.47121 0.10073 0.48490 0.01292 -0.06802
|
|
132 9D+2 0.32438 0.78081 -0.55110 0.17577 0.13905
|
|
133 9D-2 0.53885 0.50875 0.60651 -0.04426 -0.22060
|
|
134 10F 0 0.09155 0.29096 -0.07084 0.05955 -0.01066
|
|
135 10F+1 -0.39646 0.41015 0.14980 -0.11580 0.02006
|
|
136 10F-1 -0.10954 0.07185 -0.04295 -0.06581 -0.02524
|
|
137 10F+2 -0.26944 -0.19527 0.31960 -0.14406 -0.15730
|
|
138 10F-2 -0.33273 -0.13543 -0.37137 0.04510 0.05996
|
|
139 10F+3 -0.00238 -0.27911 0.31424 0.05644 -0.04611
|
|
140 10F-3 -0.18262 -0.27580 -0.24899 -0.03302 0.19716
|
|
141 4 H 1S 0.26345 -0.17810 -0.11680 -0.02718 -0.02278
|
|
142 2S -0.17667 0.02943 0.30527 -0.45563 -0.05599
|
|
143 3S -2.41483 2.00430 1.30493 0.60638 0.12688
|
|
144 4S -0.08054 -0.00444 0.08614 -0.01701 -0.00803
|
|
145 5PX 0.15051 -0.76416 -0.21693 -0.13703 -0.11178
|
|
146 5PY 0.29759 -0.21658 0.91357 0.02814 0.22557
|
|
147 5PZ -0.67732 -0.37084 0.18266 0.25049 0.05824
|
|
148 6PX -0.35506 1.47576 0.62922 -0.02348 0.14433
|
|
149 6PY -0.62762 0.43904 -1.65483 -0.05357 -0.48742
|
|
150 6PZ 1.34007 0.74515 -0.49316 -0.31420 -0.11453
|
|
151 7PX -1.01131 0.94573 0.66100 0.28298 0.06153
|
|
152 7PY -0.39141 0.26743 -0.08975 0.01978 -0.05323
|
|
153 7PZ 0.78745 -0.34918 -0.43903 -0.22721 -0.08880
|
|
154 8D 0 -0.18777 -0.15408 0.03388 0.03913 0.03597
|
|
155 8D+1 -0.26308 0.35971 0.06474 0.15712 0.01425
|
|
156 8D-1 -0.05188 0.02924 0.03738 -0.01009 0.06114
|
|
157 8D+2 0.26639 -0.03497 0.02799 -0.23367 -0.01726
|
|
158 8D-2 0.13093 -0.08016 -0.16240 0.05510 -0.09988
|
|
159 9D 0 -0.26623 -0.71317 0.09027 0.07957 0.01499
|
|
160 9D+1 1.03418 -0.37029 -0.55784 -0.38667 -0.14616
|
|
161 9D-1 0.47121 -0.10073 0.48490 -0.01292 0.06802
|
|
162 9D+2 -0.32438 0.78081 0.55110 0.17577 0.13905
|
|
163 9D-2 -0.53885 0.50875 -0.60651 -0.04426 -0.22060
|
|
164 10F 0 -0.09155 0.29096 0.07084 0.05955 -0.01066
|
|
165 10F+1 -0.39646 -0.41015 0.14980 0.11580 -0.02006
|
|
166 10F-1 -0.10954 -0.07185 -0.04295 0.06581 0.02524
|
|
167 10F+2 0.26944 -0.19527 -0.31960 -0.14406 -0.15730
|
|
168 10F-2 0.33273 -0.13543 0.37137 0.04510 0.05996
|
|
169 10F+3 -0.00238 0.27911 0.31424 -0.05644 0.04611
|
|
170 10F-3 -0.18262 0.27580 -0.24899 0.03302 -0.19716
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 9.30054 9.47080 9.56797 9.88371 9.90167
|
|
1 1 O 1S -0.00643 -0.00739 0.00008 -0.00446 -0.00786
|
|
2 2S -0.00057 0.03287 0.03010 0.05844 0.07227
|
|
3 3S -0.04028 0.30912 0.37990 1.08325 1.22875
|
|
4 4S -0.01143 -0.14367 -0.38973 -3.27604 -3.36685
|
|
5 5S -0.22029 0.05222 -0.47072 -2.78297 -3.16682
|
|
6 6PX 0.05909 -0.04097 -0.15801 -0.38988 -0.38744
|
|
7 6PY 0.04073 -0.08263 0.01749 -0.00679 -0.02757
|
|
8 6PZ 0.05503 -0.06095 -0.10321 -0.25563 -0.25421
|
|
9 7PX -0.11590 0.19461 0.38323 0.57646 0.61004
|
|
10 7PY -0.16639 0.14033 0.09695 0.09054 0.03689
|
|
11 7PZ -0.07482 0.17516 0.24920 0.38800 0.42060
|
|
12 8PX 0.22389 -0.26405 -1.10105 -2.94091 -3.15449
|
|
13 8PY 1.00156 0.07621 -0.46175 -0.95750 -0.59225
|
|
14 8PZ -0.02664 -0.27015 -0.74765 -1.99180 -2.23206
|
|
15 9PX -0.02338 -0.05468 -0.24917 -0.71587 -0.75502
|
|
16 9PY 0.13339 -0.10530 -0.20268 -0.24700 -0.03833
|
|
17 9PZ -0.04990 0.01130 -0.16837 -0.48903 -0.50799
|
|
18 10D 0 0.00477 -0.01250 -0.03667 0.01341 -0.00627
|
|
19 10D+1 0.00137 -0.02373 -0.02327 -0.00833 -0.02209
|
|
20 10D-1 0.03540 0.00330 -0.02955 -0.02807 -0.01023
|
|
21 10D+2 0.00582 -0.06080 -0.07540 -0.00141 0.01000
|
|
22 10D-2 0.06703 -0.01887 -0.01749 -0.08108 -0.03918
|
|
23 11D 0 -0.06343 -0.02347 -0.04306 0.06460 0.03255
|
|
24 11D+1 0.01541 -0.02841 -0.19676 -0.47186 -0.52494
|
|
25 11D-1 0.16531 0.05883 -0.00560 -0.16462 -0.12729
|
|
26 11D+2 -0.04183 -0.07380 -0.16922 -0.31521 -0.33787
|
|
27 11D-2 0.26124 0.05194 0.02287 -0.25944 -0.17700
|
|
28 12D 0 -0.01424 -0.08570 -0.12798 0.08532 0.02950
|
|
29 12D+1 -0.00191 -0.32338 -0.55241 -1.05190 -1.20562
|
|
30 12D-1 0.36913 -0.04632 -0.08142 -0.38795 -0.25360
|
|
31 12D+2 0.13832 -0.24615 -0.76087 -0.74943 -0.72532
|
|
32 12D-2 0.43513 -0.00691 -0.06389 -0.70214 -0.37802
|
|
33 13F 0 0.01556 -0.02381 -0.04826 -0.02839 -0.00911
|
|
34 13F+1 -0.00255 0.00142 0.03686 -0.01302 -0.00437
|
|
35 13F-1 0.00316 -0.04709 -0.00957 0.02854 0.09056
|
|
36 13F+2 0.03155 0.05462 0.04224 -0.00415 0.03699
|
|
37 13F-2 -0.04183 0.06177 0.01779 0.01907 0.02780
|
|
38 13F+3 -0.01249 0.03670 0.03457 -0.03950 -0.00288
|
|
39 13F-3 -0.05989 -0.06646 0.05839 0.04705 0.00572
|
|
40 14F 0 -0.03253 0.01941 0.05696 0.27280 0.28730
|
|
41 14F+1 -0.04709 -0.11736 -0.15863 -0.13251 -0.24166
|
|
42 14F-1 0.03683 0.00873 0.01148 -0.02947 -0.05026
|
|
43 14F+2 0.02575 -0.21152 -0.39807 -0.39906 -0.46833
|
|
44 14F-2 0.33877 0.07056 -0.05004 -0.38324 -0.26107
|
|
45 14F+3 -0.00802 -0.26628 -0.31076 -0.24917 -0.22353
|
|
46 14F-3 0.31455 0.05275 0.08228 -0.33412 -0.28310
|
|
47 15G 0 -0.02044 0.03953 -0.16414 -0.00188 0.40017
|
|
48 15G+1 -0.09925 -0.06768 -0.12443 -0.00086 -0.01025
|
|
49 15G-1 0.20794 0.08425 0.12211 0.19998 0.16978
|
|
50 15G+2 0.07162 -0.08714 0.15889 -0.02281 0.00569
|
|
51 15G-2 0.15320 0.11076 -0.30880 0.05929 0.02352
|
|
52 15G+3 -0.10829 0.34869 -0.42128 -0.25821 0.00502
|
|
53 15G-3 -0.30220 -0.24157 -0.05769 -0.38382 -0.11411
|
|
54 15G+4 -0.06932 -0.45265 0.19154 0.06250 -0.25996
|
|
55 15G-4 0.41415 -0.03324 -0.14588 0.17548 -0.10672
|
|
56 2 O 1S 0.00643 -0.00739 -0.00008 -0.00446 0.00786
|
|
57 2S 0.00057 0.03287 -0.03010 0.05844 -0.07227
|
|
58 3S 0.04028 0.30912 -0.37990 1.08325 -1.22875
|
|
59 4S 0.01143 -0.14367 0.38973 -3.27604 3.36685
|
|
60 5S 0.22029 0.05222 0.47072 -2.78297 3.16682
|
|
61 6PX 0.05909 0.04097 -0.15801 0.38988 -0.38744
|
|
62 6PY 0.04073 0.08263 0.01749 0.00679 -0.02757
|
|
63 6PZ -0.05503 -0.06095 0.10321 -0.25563 0.25421
|
|
64 7PX -0.11590 -0.19461 0.38323 -0.57646 0.61004
|
|
65 7PY -0.16639 -0.14033 0.09695 -0.09054 0.03689
|
|
66 7PZ 0.07482 0.17516 -0.24920 0.38800 -0.42060
|
|
67 8PX 0.22389 0.26405 -1.10105 2.94091 -3.15449
|
|
68 8PY 1.00156 -0.07621 -0.46175 0.95750 -0.59225
|
|
69 8PZ 0.02664 -0.27015 0.74765 -1.99180 2.23206
|
|
70 9PX -0.02338 0.05468 -0.24917 0.71587 -0.75502
|
|
71 9PY 0.13339 0.10530 -0.20268 0.24700 -0.03833
|
|
72 9PZ 0.04990 0.01130 0.16837 -0.48903 0.50799
|
|
73 10D 0 -0.00477 -0.01250 0.03667 0.01341 0.00627
|
|
74 10D+1 0.00137 0.02373 -0.02327 0.00833 -0.02209
|
|
75 10D-1 0.03540 -0.00330 -0.02955 0.02807 -0.01023
|
|
76 10D+2 -0.00582 -0.06080 0.07540 -0.00141 -0.01000
|
|
77 10D-2 -0.06703 -0.01887 0.01749 -0.08108 0.03918
|
|
78 11D 0 0.06343 -0.02347 0.04306 0.06460 -0.03255
|
|
79 11D+1 0.01541 0.02841 -0.19676 0.47186 -0.52494
|
|
80 11D-1 0.16531 -0.05883 -0.00560 0.16462 -0.12729
|
|
81 11D+2 0.04183 -0.07380 0.16922 -0.31521 0.33787
|
|
82 11D-2 -0.26124 0.05194 -0.02287 -0.25944 0.17700
|
|
83 12D 0 0.01424 -0.08570 0.12798 0.08532 -0.02950
|
|
84 12D+1 -0.00191 0.32338 -0.55241 1.05190 -1.20562
|
|
85 12D-1 0.36913 0.04632 -0.08142 0.38795 -0.25360
|
|
86 12D+2 -0.13832 -0.24615 0.76087 -0.74943 0.72532
|
|
87 12D-2 -0.43513 -0.00691 0.06389 -0.70214 0.37802
|
|
88 13F 0 -0.01556 -0.02381 0.04826 -0.02839 0.00911
|
|
89 13F+1 -0.00255 -0.00142 0.03686 0.01302 -0.00437
|
|
90 13F-1 0.00316 0.04709 -0.00957 -0.02854 0.09056
|
|
91 13F+2 -0.03155 0.05462 -0.04224 -0.00415 -0.03699
|
|
92 13F-2 0.04183 0.06177 -0.01779 0.01907 -0.02780
|
|
93 13F+3 -0.01249 -0.03670 0.03457 0.03950 -0.00288
|
|
94 13F-3 -0.05989 0.06646 0.05839 -0.04705 0.00572
|
|
95 14F 0 0.03253 0.01941 -0.05696 0.27280 -0.28730
|
|
96 14F+1 -0.04709 0.11736 -0.15863 0.13251 -0.24166
|
|
97 14F-1 0.03683 -0.00873 0.01148 0.02947 -0.05026
|
|
98 14F+2 -0.02575 -0.21152 0.39807 -0.39906 0.46833
|
|
99 14F-2 -0.33877 0.07056 0.05004 -0.38324 0.26107
|
|
100 14F+3 -0.00802 0.26628 -0.31076 0.24917 -0.22353
|
|
101 14F-3 0.31455 -0.05275 0.08228 0.33412 -0.28310
|
|
102 15G 0 0.02044 0.03953 0.16414 -0.00188 -0.40017
|
|
103 15G+1 -0.09925 0.06768 -0.12443 0.00086 -0.01025
|
|
104 15G-1 0.20794 -0.08425 0.12211 -0.19998 0.16978
|
|
105 15G+2 -0.07162 -0.08714 -0.15889 -0.02281 -0.00569
|
|
106 15G-2 -0.15320 0.11076 0.30880 0.05929 -0.02352
|
|
107 15G+3 -0.10829 -0.34869 -0.42128 0.25821 0.00502
|
|
108 15G-3 -0.30220 0.24157 -0.05769 0.38382 -0.11411
|
|
109 15G+4 0.06932 -0.45265 -0.19154 0.06250 0.25996
|
|
110 15G-4 -0.41415 -0.03324 0.14588 0.17548 0.10672
|
|
111 3 H 1S 0.01075 -0.01110 -0.18800 -0.65411 -0.73181
|
|
112 2S -0.46028 0.68829 1.61804 3.30591 3.53862
|
|
113 3S 0.17133 -0.42879 0.41177 3.29680 3.34743
|
|
114 4S -0.02399 0.03779 0.08645 0.11764 0.12127
|
|
115 5PX 0.11747 -0.24712 -0.24895 0.03378 0.10888
|
|
116 5PY 0.42956 0.09012 0.12824 -0.13304 0.04912
|
|
117 5PZ 0.00818 -0.20977 -0.20610 0.06318 -0.00531
|
|
118 6PX 0.08421 0.09288 -0.35327 -1.74276 -1.95877
|
|
119 6PY -0.92535 -0.32537 -0.47869 0.05362 -0.40980
|
|
120 6PZ 0.21062 0.14684 -0.16885 -1.25919 -1.11683
|
|
121 7PX -0.03396 0.17820 0.00003 -1.11948 -1.05573
|
|
122 7PY -0.19190 0.14406 -0.00623 -0.11446 -0.24861
|
|
123 7PZ -0.01376 0.13244 -0.03750 -0.72938 -0.72227
|
|
124 8D 0 -0.03965 0.00097 -0.02282 0.01374 -0.04057
|
|
125 8D+1 -0.14634 0.09349 0.19860 0.31887 0.30808
|
|
126 8D-1 0.07863 0.08678 0.11869 -0.02344 0.00457
|
|
127 8D+2 -0.14483 0.02981 0.18626 0.23968 0.26043
|
|
128 8D-2 0.14681 0.16474 0.14520 0.00977 0.06217
|
|
129 9D 0 -0.14043 0.03738 0.05719 0.04010 -0.09039
|
|
130 9D+1 0.01383 -0.30352 -0.27795 0.42761 0.35755
|
|
131 9D-1 0.29499 0.01690 0.06207 -0.03996 0.08108
|
|
132 9D+2 -0.09556 -0.07155 -0.10644 0.35066 0.27052
|
|
133 9D-2 0.42155 -0.00409 0.06888 -0.08218 0.16578
|
|
134 10F 0 0.11068 -0.17910 -0.12261 0.05608 0.02089
|
|
135 10F+1 0.07517 0.07369 0.03038 -0.09696 0.03419
|
|
136 10F-1 -0.09220 -0.10894 -0.06123 -0.02972 0.02436
|
|
137 10F+2 0.11966 0.05419 0.13825 -0.11430 -0.15149
|
|
138 10F-2 -0.15870 -0.02290 -0.06461 0.11502 -0.00651
|
|
139 10F+3 0.16179 0.01435 -0.09618 -0.13488 0.01967
|
|
140 10F-3 -0.23270 -0.11564 -0.09020 -0.00435 -0.03164
|
|
141 4 H 1S -0.01075 -0.01110 0.18800 -0.65411 0.73181
|
|
142 2S 0.46028 0.68829 -1.61804 3.30591 -3.53862
|
|
143 3S -0.17133 -0.42879 -0.41177 3.29680 -3.34743
|
|
144 4S 0.02399 0.03779 -0.08645 0.11764 -0.12127
|
|
145 5PX 0.11747 0.24712 -0.24895 -0.03378 0.10888
|
|
146 5PY 0.42956 -0.09012 0.12824 0.13304 0.04912
|
|
147 5PZ -0.00818 -0.20977 0.20610 0.06318 0.00531
|
|
148 6PX 0.08421 -0.09288 -0.35327 1.74276 -1.95877
|
|
149 6PY -0.92535 0.32537 -0.47869 -0.05362 -0.40980
|
|
150 6PZ -0.21062 0.14684 0.16885 -1.25919 1.11683
|
|
151 7PX -0.03396 -0.17820 0.00003 1.11948 -1.05573
|
|
152 7PY -0.19190 -0.14406 -0.00623 0.11446 -0.24861
|
|
153 7PZ 0.01376 0.13244 0.03750 -0.72938 0.72227
|
|
154 8D 0 0.03965 0.00097 0.02282 0.01374 0.04057
|
|
155 8D+1 -0.14634 -0.09349 0.19860 -0.31887 0.30808
|
|
156 8D-1 0.07863 -0.08678 0.11869 0.02344 0.00457
|
|
157 8D+2 0.14483 0.02981 -0.18626 0.23968 -0.26043
|
|
158 8D-2 -0.14681 0.16474 -0.14520 0.00977 -0.06217
|
|
159 9D 0 0.14043 0.03738 -0.05719 0.04010 0.09039
|
|
160 9D+1 0.01383 0.30352 -0.27795 -0.42761 0.35755
|
|
161 9D-1 0.29499 -0.01690 0.06207 0.03996 0.08108
|
|
162 9D+2 0.09556 -0.07155 0.10644 0.35066 -0.27052
|
|
163 9D-2 -0.42155 -0.00409 -0.06888 -0.08218 -0.16578
|
|
164 10F 0 -0.11068 -0.17910 0.12261 0.05608 -0.02089
|
|
165 10F+1 0.07517 -0.07369 0.03038 0.09696 0.03419
|
|
166 10F-1 -0.09220 0.10894 -0.06123 0.02972 0.02436
|
|
167 10F+2 -0.11966 0.05419 -0.13825 -0.11430 0.15149
|
|
168 10F-2 0.15870 -0.02290 0.06461 0.11502 0.00651
|
|
169 10F+3 0.16179 -0.01435 -0.09618 0.13488 0.01967
|
|
170 10F-3 -0.23270 0.11564 -0.09020 0.00435 -0.03164
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 10.01656 10.08072 10.20425 10.52321 10.54527
|
|
1 1 O 1S 0.00996 -0.00142 -0.00878 -0.00201 0.00151
|
|
2 2S -0.05651 0.03662 0.04485 -0.00359 0.00333
|
|
3 3S -0.82006 0.85429 0.71696 -0.09380 0.03755
|
|
4 4S 2.08321 -2.87793 -1.86492 0.23592 0.00703
|
|
5 5S 2.21763 -2.61154 -1.91739 0.08850 0.10762
|
|
6 6PX 0.11179 -0.14143 -0.35574 0.45411 0.29343
|
|
7 6PY 0.03621 0.07714 -0.00631 -0.05727 -0.02877
|
|
8 6PZ 0.19903 -0.37868 0.16469 -0.64161 -0.41457
|
|
9 7PX -0.18343 0.31808 0.54222 -0.63010 -0.37059
|
|
10 7PY 0.08337 -0.08589 -0.04141 0.06981 0.05247
|
|
11 7PZ -0.25138 0.52308 -0.10509 0.82170 0.55034
|
|
12 8PX 1.48841 -2.85745 -1.90277 0.68348 0.17280
|
|
13 8PY -0.31627 -0.21904 -0.02218 0.09771 -0.14006
|
|
14 8PZ 0.97902 -1.91026 -1.12515 -0.26377 -0.25992
|
|
15 9PX 0.38792 -0.88082 -0.40059 -0.07517 -0.01618
|
|
16 9PY -0.27600 -0.15397 0.05504 -0.00691 -0.00237
|
|
17 9PZ 0.16494 -0.46388 -0.44740 0.14178 0.11435
|
|
18 10D 0 -0.07953 -0.00984 0.03305 -0.03839 -0.01089
|
|
19 10D+1 0.00666 -0.05172 -0.02391 0.03020 -0.01160
|
|
20 10D-1 0.04751 0.02416 0.10685 -0.00695 -0.01197
|
|
21 10D+2 -0.08626 -0.03618 -0.01183 -0.01839 0.03388
|
|
22 10D-2 0.01748 0.10579 0.00674 -0.00222 -0.08551
|
|
23 11D 0 -0.03557 0.06421 -0.02864 0.06002 0.05645
|
|
24 11D+1 0.22283 -0.42956 -0.27677 0.08093 0.02101
|
|
25 11D-1 0.03647 -0.05737 -0.08214 0.04028 -0.00769
|
|
26 11D+2 0.13614 -0.34371 -0.18028 0.01106 -0.01819
|
|
27 11D-2 0.08919 -0.15789 -0.03792 0.05395 -0.02381
|
|
28 12D 0 -0.35683 0.04967 0.14534 -0.06959 0.01839
|
|
29 12D+1 0.51024 -1.05640 -0.69214 0.17584 0.02116
|
|
30 12D-1 0.25142 -0.08163 0.23396 0.02617 0.08312
|
|
31 12D+2 -0.01860 -0.77817 -0.46249 0.04473 0.01845
|
|
32 12D-2 0.16468 0.19741 -0.11424 -0.07647 -0.19889
|
|
33 13F 0 0.02851 0.00282 0.09673 -0.04573 -0.03216
|
|
34 13F+1 0.00154 0.01716 0.03951 -0.13163 -0.08792
|
|
35 13F-1 0.06939 -0.04628 -0.02986 -0.02867 0.01848
|
|
36 13F+2 0.03838 -0.00067 0.10320 0.03069 0.01916
|
|
37 13F-2 0.00659 0.05500 0.02241 -0.10992 0.01804
|
|
38 13F+3 -0.00978 0.16446 0.01162 -0.06006 0.00359
|
|
39 13F-3 -0.06504 -0.01422 0.02544 0.00284 0.02386
|
|
40 14F 0 -0.18363 0.26985 0.24599 -0.12224 -0.02083
|
|
41 14F+1 0.00519 -0.11584 -0.09922 0.04795 0.01963
|
|
42 14F-1 0.21694 0.01546 0.03603 0.00340 0.11364
|
|
43 14F+2 0.16649 -0.45525 -0.22814 0.05716 -0.01955
|
|
44 14F-2 0.17502 0.02997 0.02207 0.04517 -0.03208
|
|
45 14F+3 0.03782 -0.15499 -0.16245 -0.08628 0.03071
|
|
46 14F-3 0.22178 0.03034 -0.06522 0.02364 -0.25187
|
|
47 15G 0 0.27428 0.25022 -0.11207 -0.11049 -0.12408
|
|
48 15G+1 -0.34236 0.18000 0.18327 -0.33301 -0.21509
|
|
49 15G-1 -0.22530 -0.12237 -0.32304 -0.09529 0.24505
|
|
50 15G+2 0.31438 -0.22180 -0.21956 0.05479 -0.26591
|
|
51 15G-2 0.24911 -0.14422 0.32024 -0.07553 0.33766
|
|
52 15G+3 -0.13883 -0.10628 -0.20074 -0.12254 0.01169
|
|
53 15G-3 0.01243 0.23503 -0.13483 -0.04210 -0.11468
|
|
54 15G+4 0.00339 -0.12600 0.16404 -0.06675 0.18649
|
|
55 15G-4 -0.18797 -0.23493 -0.06312 -0.03107 -0.26211
|
|
56 2 O 1S -0.00996 -0.00142 0.00878 -0.00201 -0.00151
|
|
57 2S 0.05651 0.03662 -0.04485 -0.00359 -0.00333
|
|
58 3S 0.82006 0.85429 -0.71696 -0.09380 -0.03755
|
|
59 4S -2.08321 -2.87793 1.86492 0.23592 -0.00703
|
|
60 5S -2.21763 -2.61154 1.91739 0.08850 -0.10762
|
|
61 6PX 0.11179 0.14143 -0.35574 -0.45411 0.29343
|
|
62 6PY 0.03621 -0.07714 -0.00631 0.05727 -0.02877
|
|
63 6PZ -0.19903 -0.37868 -0.16469 -0.64161 0.41457
|
|
64 7PX -0.18343 -0.31808 0.54222 0.63010 -0.37059
|
|
65 7PY 0.08337 0.08589 -0.04141 -0.06981 0.05247
|
|
66 7PZ 0.25138 0.52308 0.10509 0.82170 -0.55034
|
|
67 8PX 1.48841 2.85745 -1.90277 -0.68348 0.17280
|
|
68 8PY -0.31627 0.21904 -0.02218 -0.09771 -0.14006
|
|
69 8PZ -0.97902 -1.91026 1.12515 -0.26377 0.25992
|
|
70 9PX 0.38792 0.88082 -0.40059 0.07517 -0.01618
|
|
71 9PY -0.27600 0.15397 0.05504 0.00691 -0.00237
|
|
72 9PZ -0.16494 -0.46388 0.44740 0.14178 -0.11435
|
|
73 10D 0 0.07953 -0.00984 -0.03305 -0.03839 0.01089
|
|
74 10D+1 0.00666 0.05172 -0.02391 -0.03020 -0.01160
|
|
75 10D-1 0.04751 -0.02416 0.10685 0.00695 -0.01197
|
|
76 10D+2 0.08626 -0.03618 0.01183 -0.01839 -0.03388
|
|
77 10D-2 -0.01748 0.10579 -0.00674 -0.00222 0.08551
|
|
78 11D 0 0.03557 0.06421 0.02864 0.06002 -0.05645
|
|
79 11D+1 0.22283 0.42956 -0.27677 -0.08093 0.02101
|
|
80 11D-1 0.03647 0.05737 -0.08214 -0.04028 -0.00769
|
|
81 11D+2 -0.13614 -0.34371 0.18028 0.01106 0.01819
|
|
82 11D-2 -0.08919 -0.15789 0.03792 0.05395 0.02381
|
|
83 12D 0 0.35683 0.04967 -0.14534 -0.06959 -0.01839
|
|
84 12D+1 0.51024 1.05640 -0.69214 -0.17584 0.02116
|
|
85 12D-1 0.25142 0.08163 0.23396 -0.02617 0.08312
|
|
86 12D+2 0.01860 -0.77817 0.46249 0.04473 -0.01845
|
|
87 12D-2 -0.16468 0.19741 0.11424 -0.07647 0.19889
|
|
88 13F 0 -0.02851 0.00282 -0.09673 -0.04573 0.03216
|
|
89 13F+1 0.00154 -0.01716 0.03951 0.13163 -0.08792
|
|
90 13F-1 0.06939 0.04628 -0.02986 0.02867 0.01848
|
|
91 13F+2 -0.03838 -0.00067 -0.10320 0.03069 -0.01916
|
|
92 13F-2 -0.00659 0.05500 -0.02241 -0.10992 -0.01804
|
|
93 13F+3 -0.00978 -0.16446 0.01162 0.06006 0.00359
|
|
94 13F-3 -0.06504 0.01422 0.02544 -0.00284 0.02386
|
|
95 14F 0 0.18363 0.26985 -0.24599 -0.12224 0.02083
|
|
96 14F+1 0.00519 0.11584 -0.09922 -0.04795 0.01963
|
|
97 14F-1 0.21694 -0.01546 0.03603 -0.00340 0.11364
|
|
98 14F+2 -0.16649 -0.45525 0.22814 0.05716 0.01955
|
|
99 14F-2 -0.17502 0.02997 -0.02207 0.04517 0.03208
|
|
100 14F+3 0.03782 0.15499 -0.16245 0.08628 0.03071
|
|
101 14F-3 0.22178 -0.03034 -0.06522 -0.02364 -0.25187
|
|
102 15G 0 -0.27428 0.25022 0.11207 -0.11049 0.12408
|
|
103 15G+1 -0.34236 -0.18000 0.18327 0.33301 -0.21509
|
|
104 15G-1 -0.22530 0.12237 -0.32304 0.09529 0.24505
|
|
105 15G+2 -0.31438 -0.22180 0.21956 0.05479 0.26591
|
|
106 15G-2 -0.24911 -0.14422 -0.32024 -0.07553 -0.33766
|
|
107 15G+3 -0.13883 0.10628 -0.20074 0.12254 0.01169
|
|
108 15G-3 0.01243 -0.23503 -0.13483 0.04210 -0.11468
|
|
109 15G+4 -0.00339 -0.12600 -0.16404 -0.06675 -0.18649
|
|
110 15G-4 0.18797 -0.23493 0.06312 -0.03107 0.26211
|
|
111 3 H 1S 0.35395 -0.61472 -0.42144 0.11141 -0.00310
|
|
112 2S -1.50990 2.88356 1.94929 -0.53371 0.13747
|
|
113 3S -1.82091 3.19503 1.88785 0.01269 -0.24367
|
|
114 4S -0.02252 0.07241 0.02988 -0.01323 0.01154
|
|
115 5PX -0.10951 0.05779 0.09475 -0.04318 -0.08702
|
|
116 5PY -0.03633 0.09874 0.11123 0.00878 -0.01547
|
|
117 5PZ -0.07919 0.14217 0.00102 0.07269 0.04600
|
|
118 6PX 0.93351 -1.52013 -1.00528 0.24705 0.03453
|
|
119 6PY 0.09076 -0.81097 -0.56214 0.02983 0.17719
|
|
120 6PZ 0.68155 -1.14476 -0.69198 0.10721 -0.09363
|
|
121 7PX 0.56568 -1.00909 -0.54402 -0.03946 0.10263
|
|
122 7PY 0.17015 -0.28801 -0.14884 -0.03709 0.09199
|
|
123 7PZ 0.43562 -0.63529 -0.38922 -0.03429 0.03520
|
|
124 8D 0 0.00733 -0.11529 -0.00018 0.06948 0.00475
|
|
125 8D+1 -0.14882 0.23261 0.18207 -0.14251 0.03433
|
|
126 8D-1 -0.01168 0.16201 0.05904 0.00462 -0.19636
|
|
127 8D+2 -0.07805 0.04396 -0.02035 0.09345 0.05782
|
|
128 8D-2 0.12063 0.22865 0.15782 -0.02047 0.02301
|
|
129 9D 0 0.05702 0.01797 -0.04308 0.04829 0.13878
|
|
130 9D+1 -0.30252 0.39878 0.19769 -0.00156 0.00488
|
|
131 9D-1 -0.10951 0.20194 0.04333 0.03449 -0.15687
|
|
132 9D+2 -0.10672 0.23664 0.12050 -0.04626 -0.02376
|
|
133 9D-2 -0.06653 0.24040 0.21559 0.07022 -0.02106
|
|
134 10F 0 -0.17571 0.10388 0.08628 -0.17688 -0.12260
|
|
135 10F+1 0.02730 -0.06643 0.00562 -0.10225 -0.15851
|
|
136 10F-1 0.09829 -0.01108 0.15463 -0.05525 0.19479
|
|
137 10F+2 -0.00772 -0.08456 0.00563 0.04066 -0.06538
|
|
138 10F-2 0.02693 -0.13665 -0.02408 -0.05544 0.16072
|
|
139 10F+3 -0.03288 0.04923 0.05173 -0.05639 0.04662
|
|
140 10F-3 -0.08581 -0.01116 -0.09641 -0.03734 -0.16717
|
|
141 4 H 1S -0.35395 -0.61472 0.42144 0.11141 0.00310
|
|
142 2S 1.50990 2.88356 -1.94929 -0.53371 -0.13747
|
|
143 3S 1.82091 3.19503 -1.88785 0.01269 0.24367
|
|
144 4S 0.02252 0.07241 -0.02988 -0.01323 -0.01154
|
|
145 5PX -0.10951 -0.05779 0.09475 0.04318 -0.08702
|
|
146 5PY -0.03633 -0.09874 0.11123 -0.00878 -0.01547
|
|
147 5PZ 0.07919 0.14217 -0.00102 0.07269 -0.04600
|
|
148 6PX 0.93351 1.52013 -1.00528 -0.24705 0.03453
|
|
149 6PY 0.09076 0.81097 -0.56214 -0.02983 0.17719
|
|
150 6PZ -0.68155 -1.14476 0.69198 0.10721 0.09363
|
|
151 7PX 0.56568 1.00909 -0.54402 0.03946 0.10263
|
|
152 7PY 0.17015 0.28801 -0.14884 0.03709 0.09199
|
|
153 7PZ -0.43562 -0.63529 0.38922 -0.03429 -0.03520
|
|
154 8D 0 -0.00733 -0.11529 0.00018 0.06948 -0.00475
|
|
155 8D+1 -0.14882 -0.23261 0.18207 0.14251 0.03433
|
|
156 8D-1 -0.01168 -0.16201 0.05904 -0.00462 -0.19636
|
|
157 8D+2 0.07805 0.04396 0.02035 0.09345 -0.05782
|
|
158 8D-2 -0.12063 0.22865 -0.15782 -0.02047 -0.02301
|
|
159 9D 0 -0.05702 0.01797 0.04308 0.04829 -0.13878
|
|
160 9D+1 -0.30252 -0.39878 0.19769 0.00156 0.00488
|
|
161 9D-1 -0.10951 -0.20194 0.04333 -0.03449 -0.15687
|
|
162 9D+2 0.10672 0.23664 -0.12050 -0.04626 0.02376
|
|
163 9D-2 0.06653 0.24040 -0.21559 0.07022 0.02106
|
|
164 10F 0 0.17571 0.10388 -0.08628 -0.17688 0.12260
|
|
165 10F+1 0.02730 0.06643 0.00562 0.10225 -0.15851
|
|
166 10F-1 0.09829 0.01108 0.15463 0.05525 0.19479
|
|
167 10F+2 0.00772 -0.08456 -0.00563 0.04066 0.06538
|
|
168 10F-2 -0.02693 -0.13665 0.02408 -0.05544 -0.16072
|
|
169 10F+3 -0.03288 -0.04923 0.05173 0.05639 0.04662
|
|
170 10F-3 -0.08581 0.01116 -0.09641 0.03734 -0.16717
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 10.61431 10.67378 10.70838 10.94509 11.00658
|
|
1 1 O 1S 0.00284 -0.00206 -0.00096 0.01031 0.00312
|
|
2 2S -0.01000 0.00547 0.00331 -0.02263 -0.02744
|
|
3 3S -0.17505 0.00372 -0.05935 -0.36035 -0.47741
|
|
4 4S 0.48604 0.06006 0.41300 1.17163 1.33481
|
|
5 5S -0.05492 -0.09119 0.08066 1.15342 0.55311
|
|
6 6PX 0.17707 -0.35972 0.21377 0.07701 -0.15504
|
|
7 6PY 0.01367 0.04870 -0.01404 -0.06155 0.72510
|
|
8 6PZ -0.19233 0.57356 -0.25402 0.20501 -0.08968
|
|
9 7PX -0.26574 0.44160 -0.29531 -0.02382 0.14256
|
|
10 7PY -0.03308 -0.11088 0.04095 0.25430 -1.03702
|
|
11 7PZ 0.24551 -0.82590 0.35872 -0.24422 0.08340
|
|
12 8PX 0.47778 0.08962 0.53062 0.46379 0.79544
|
|
13 8PY 0.07825 0.34002 -0.21459 -0.68323 0.90639
|
|
14 8PZ -0.00054 0.83207 -0.08330 0.49371 0.52935
|
|
15 9PX 0.01910 0.17485 0.00559 0.09082 0.29779
|
|
16 9PY 0.10361 0.11788 0.00874 -0.25900 0.03663
|
|
17 9PZ 0.00402 -0.07131 0.07951 0.01782 0.12100
|
|
18 10D 0 -0.00462 0.02608 0.02401 -0.05257 -0.06069
|
|
19 10D+1 -0.02753 0.02148 -0.03264 -0.08775 0.02389
|
|
20 10D-1 0.06814 -0.07133 -0.08810 -0.05305 -0.01057
|
|
21 10D+2 0.03753 0.07291 0.08228 -0.14450 0.02010
|
|
22 10D-2 -0.01406 -0.07833 -0.04677 -0.01461 0.01738
|
|
23 11D 0 -0.00685 -0.04820 0.00363 0.00841 -0.03321
|
|
24 11D+1 0.05491 0.04881 0.08126 0.07309 0.12923
|
|
25 11D-1 0.00518 0.05404 0.01165 0.05781 0.00642
|
|
26 11D+2 0.01602 0.07869 0.01446 0.09312 0.05785
|
|
27 11D-2 0.05319 0.01882 0.03895 0.02382 0.04169
|
|
28 12D 0 -0.00759 0.11810 0.06498 -0.14431 -0.01297
|
|
29 12D+1 0.05357 0.22895 0.01337 -0.03358 0.43768
|
|
30 12D-1 0.16821 -0.23569 -0.17352 -0.09581 0.24115
|
|
31 12D+2 0.22781 0.38621 0.25127 -0.28729 0.38896
|
|
32 12D-2 -0.09392 -0.11937 -0.24530 -0.02863 0.35452
|
|
33 13F 0 0.03476 -0.13809 0.06247 -0.07660 0.08021
|
|
34 13F+1 -0.10271 0.12634 -0.05196 0.07455 -0.01357
|
|
35 13F-1 0.07779 0.02736 -0.00984 0.05122 -0.32457
|
|
36 13F+2 0.01576 -0.16867 0.02668 -0.05818 -0.05618
|
|
37 13F-2 0.03944 0.01917 0.02891 0.04547 0.11965
|
|
38 13F+3 -0.01292 -0.03701 -0.08859 0.10802 -0.13822
|
|
39 13F-3 -0.04298 -0.06480 0.09245 0.04705 -0.19291
|
|
40 14F 0 0.00124 -0.14117 0.10055 0.17561 -0.14438
|
|
41 14F+1 -0.03041 -0.00398 0.00790 -0.06707 0.02281
|
|
42 14F-1 0.13936 -0.03933 -0.10479 0.15742 0.10412
|
|
43 14F+2 0.01687 0.08291 0.06609 -0.14839 0.19572
|
|
44 14F-2 0.12607 -0.05306 -0.17063 -0.05401 0.07883
|
|
45 14F+3 0.14105 0.08573 0.15330 0.04548 0.17613
|
|
46 14F-3 -0.05940 -0.22044 -0.04762 0.12511 0.18596
|
|
47 15G 0 0.09408 -0.20307 0.24932 0.41210 -0.05896
|
|
48 15G+1 0.03458 -0.10675 0.29838 0.35130 -0.10726
|
|
49 15G-1 0.16340 0.29079 0.07078 0.26664 -0.04809
|
|
50 15G+2 -0.29504 -0.02396 -0.03966 -0.09423 -0.07651
|
|
51 15G-2 0.54204 0.10945 -0.29117 0.05396 0.07240
|
|
52 15G+3 0.09429 0.10565 0.32854 -0.09929 0.03869
|
|
53 15G-3 0.03427 -0.05473 -0.11221 0.01750 0.13338
|
|
54 15G+4 0.30050 -0.07758 0.18859 0.35837 -0.05685
|
|
55 15G-4 -0.11447 -0.20553 0.33151 0.02667 0.21104
|
|
56 2 O 1S 0.00284 0.00206 -0.00096 -0.01031 0.00312
|
|
57 2S -0.01000 -0.00547 0.00331 0.02263 -0.02744
|
|
58 3S -0.17505 -0.00372 -0.05935 0.36035 -0.47741
|
|
59 4S 0.48604 -0.06006 0.41300 -1.17163 1.33481
|
|
60 5S -0.05492 0.09119 0.08066 -1.15342 0.55311
|
|
61 6PX -0.17707 -0.35972 -0.21377 0.07701 0.15504
|
|
62 6PY -0.01367 0.04870 0.01404 -0.06155 -0.72510
|
|
63 6PZ -0.19233 -0.57356 -0.25402 -0.20501 -0.08968
|
|
64 7PX 0.26574 0.44160 0.29531 -0.02382 -0.14256
|
|
65 7PY 0.03308 -0.11088 -0.04095 0.25430 1.03702
|
|
66 7PZ 0.24551 0.82590 0.35872 0.24422 0.08340
|
|
67 8PX -0.47778 0.08962 -0.53062 0.46379 -0.79544
|
|
68 8PY -0.07825 0.34002 0.21459 -0.68323 -0.90639
|
|
69 8PZ -0.00054 -0.83207 -0.08330 -0.49371 0.52935
|
|
70 9PX -0.01910 0.17485 -0.00559 0.09082 -0.29779
|
|
71 9PY -0.10361 0.11788 -0.00874 -0.25900 -0.03663
|
|
72 9PZ 0.00402 0.07131 0.07951 -0.01782 0.12100
|
|
73 10D 0 -0.00462 -0.02608 0.02401 0.05257 -0.06069
|
|
74 10D+1 0.02753 0.02148 0.03264 -0.08775 -0.02389
|
|
75 10D-1 -0.06814 -0.07133 0.08810 -0.05305 0.01057
|
|
76 10D+2 0.03753 -0.07291 0.08228 0.14450 0.02010
|
|
77 10D-2 -0.01406 0.07833 -0.04677 0.01461 0.01738
|
|
78 11D 0 -0.00685 0.04820 0.00363 -0.00841 -0.03321
|
|
79 11D+1 -0.05491 0.04881 -0.08126 0.07309 -0.12923
|
|
80 11D-1 -0.00518 0.05404 -0.01165 0.05781 -0.00642
|
|
81 11D+2 0.01602 -0.07869 0.01446 -0.09312 0.05785
|
|
82 11D-2 0.05319 -0.01882 0.03895 -0.02382 0.04169
|
|
83 12D 0 -0.00759 -0.11810 0.06498 0.14431 -0.01297
|
|
84 12D+1 -0.05357 0.22895 -0.01337 -0.03358 -0.43768
|
|
85 12D-1 -0.16821 -0.23569 0.17352 -0.09581 -0.24115
|
|
86 12D+2 0.22781 -0.38621 0.25127 0.28729 0.38896
|
|
87 12D-2 -0.09392 0.11937 -0.24530 0.02863 0.35452
|
|
88 13F 0 0.03476 0.13809 0.06247 0.07660 0.08021
|
|
89 13F+1 0.10271 0.12634 0.05196 0.07455 0.01357
|
|
90 13F-1 -0.07779 0.02736 0.00984 0.05122 0.32457
|
|
91 13F+2 0.01576 0.16867 0.02668 0.05818 -0.05618
|
|
92 13F-2 0.03944 -0.01917 0.02891 -0.04547 0.11965
|
|
93 13F+3 0.01292 -0.03701 0.08859 0.10802 0.13822
|
|
94 13F-3 0.04298 -0.06480 -0.09245 0.04705 0.19291
|
|
95 14F 0 0.00124 0.14117 0.10055 -0.17561 -0.14438
|
|
96 14F+1 0.03041 -0.00398 -0.00790 -0.06707 -0.02281
|
|
97 14F-1 -0.13936 -0.03933 0.10479 0.15742 -0.10412
|
|
98 14F+2 0.01687 -0.08291 0.06609 0.14839 0.19572
|
|
99 14F-2 0.12607 0.05306 -0.17063 0.05401 0.07883
|
|
100 14F+3 -0.14105 0.08573 -0.15330 0.04548 -0.17613
|
|
101 14F-3 0.05940 -0.22044 0.04762 0.12511 -0.18596
|
|
102 15G 0 0.09408 0.20307 0.24932 -0.41210 -0.05896
|
|
103 15G+1 -0.03458 -0.10675 -0.29838 0.35130 0.10726
|
|
104 15G-1 -0.16340 0.29079 -0.07078 0.26664 0.04809
|
|
105 15G+2 -0.29504 0.02396 -0.03966 0.09423 -0.07651
|
|
106 15G-2 0.54204 -0.10945 -0.29117 -0.05396 0.07240
|
|
107 15G+3 -0.09429 0.10565 -0.32854 -0.09929 -0.03869
|
|
108 15G-3 -0.03427 -0.05473 0.11221 0.01750 -0.13338
|
|
109 15G+4 0.30050 0.07758 0.18859 -0.35837 -0.05685
|
|
110 15G-4 -0.11447 0.20553 0.33151 -0.02667 0.21104
|
|
111 3 H 1S 0.10804 0.14534 0.11095 0.29538 0.18248
|
|
112 2S -0.51836 -0.64442 -0.29701 -0.21457 -1.31858
|
|
113 3S 0.05878 -0.11491 -0.21097 -0.97182 -0.75810
|
|
114 4S -0.00651 -0.04175 0.00411 0.05086 0.00099
|
|
115 5PX -0.00447 0.01144 -0.10007 -0.34200 0.02546
|
|
116 5PY 0.00214 -0.01953 -0.00330 -0.07864 0.00717
|
|
117 5PZ -0.00898 -0.03469 -0.02003 -0.22506 0.04622
|
|
118 6PX 0.17522 0.22606 0.16243 0.54178 0.58215
|
|
119 6PY 0.05525 0.33157 0.33572 0.16417 -0.01893
|
|
120 6PZ 0.19505 0.14184 0.18716 0.35777 0.44269
|
|
121 7PX -0.05543 -0.05158 0.03452 0.34683 0.19323
|
|
122 7PY -0.10263 0.04126 0.11495 0.10856 -0.15687
|
|
123 7PZ 0.02554 0.01033 0.03183 0.24779 0.17879
|
|
124 8D 0 -0.02853 0.13034 -0.12683 -0.10680 -0.01827
|
|
125 8D+1 0.00632 -0.07032 0.03053 0.16047 -0.13719
|
|
126 8D-1 -0.16851 -0.17047 -0.02349 -0.03499 -0.00445
|
|
127 8D+2 -0.06958 0.07671 0.01367 -0.04257 -0.00052
|
|
128 8D-2 0.06597 -0.11368 -0.21794 0.02130 -0.05504
|
|
129 9D 0 -0.08795 -0.03873 -0.07053 -0.03450 -0.08309
|
|
130 9D+1 0.01680 0.01780 0.00297 -0.21837 -0.09767
|
|
131 9D-1 -0.12157 -0.05502 -0.04339 -0.10176 0.02724
|
|
132 9D+2 -0.09195 0.02149 -0.08667 -0.24695 -0.18026
|
|
133 9D-2 0.11398 -0.00964 -0.17072 -0.12813 0.12876
|
|
134 10F 0 0.06564 -0.08911 0.21493 0.21525 0.00415
|
|
135 10F+1 -0.05200 0.05796 0.01602 0.01586 0.02966
|
|
136 10F-1 0.29982 0.09684 -0.09674 0.10653 0.01273
|
|
137 10F+2 -0.06726 -0.03488 0.01707 -0.03779 0.01046
|
|
138 10F-2 0.12819 0.10158 -0.01003 0.04840 0.06413
|
|
139 10F+3 0.21884 -0.07303 0.12671 0.20111 0.01951
|
|
140 10F-3 -0.15104 -0.10235 0.22809 0.04718 0.05297
|
|
141 4 H 1S 0.10804 -0.14534 0.11095 -0.29538 0.18248
|
|
142 2S -0.51836 0.64442 -0.29701 0.21457 -1.31858
|
|
143 3S 0.05878 0.11491 -0.21097 0.97182 -0.75810
|
|
144 4S -0.00651 0.04175 0.00411 -0.05086 0.00099
|
|
145 5PX 0.00447 0.01144 0.10007 -0.34200 -0.02546
|
|
146 5PY -0.00214 -0.01953 0.00330 -0.07864 -0.00717
|
|
147 5PZ -0.00898 0.03469 -0.02003 0.22506 0.04622
|
|
148 6PX -0.17522 0.22606 -0.16243 0.54178 -0.58215
|
|
149 6PY -0.05525 0.33157 -0.33572 0.16417 0.01893
|
|
150 6PZ 0.19505 -0.14184 0.18716 -0.35777 0.44269
|
|
151 7PX 0.05543 -0.05158 -0.03452 0.34683 -0.19323
|
|
152 7PY 0.10263 0.04126 -0.11495 0.10856 0.15687
|
|
153 7PZ 0.02554 -0.01033 0.03183 -0.24779 0.17879
|
|
154 8D 0 -0.02853 -0.13034 -0.12683 0.10680 -0.01827
|
|
155 8D+1 -0.00632 -0.07032 -0.03053 0.16047 0.13719
|
|
156 8D-1 0.16851 -0.17047 0.02349 -0.03499 0.00445
|
|
157 8D+2 -0.06958 -0.07671 0.01367 0.04257 -0.00052
|
|
158 8D-2 0.06597 0.11368 -0.21794 -0.02130 -0.05504
|
|
159 9D 0 -0.08795 0.03873 -0.07053 0.03450 -0.08309
|
|
160 9D+1 -0.01680 0.01780 -0.00297 -0.21837 0.09767
|
|
161 9D-1 0.12157 -0.05502 0.04339 -0.10176 -0.02724
|
|
162 9D+2 -0.09195 -0.02149 -0.08667 0.24695 -0.18026
|
|
163 9D-2 0.11398 0.00964 -0.17072 0.12813 0.12876
|
|
164 10F 0 0.06564 0.08911 0.21493 -0.21525 0.00415
|
|
165 10F+1 0.05200 0.05796 -0.01602 0.01586 -0.02966
|
|
166 10F-1 -0.29982 0.09684 0.09674 0.10653 -0.01273
|
|
167 10F+2 -0.06726 0.03488 0.01707 0.03779 0.01046
|
|
168 10F-2 0.12819 -0.10158 -0.01003 -0.04840 0.06413
|
|
169 10F+3 -0.21884 -0.07303 -0.12671 0.20111 -0.01951
|
|
170 10F-3 0.15104 -0.10235 -0.22809 0.04718 -0.05297
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 11.24471 11.25962 11.33994 11.38619 11.41342
|
|
1 1 O 1S -0.00151 -0.01086 0.01156 -0.00055 0.00332
|
|
2 2S -0.00510 0.00086 -0.02829 -0.01387 -0.02515
|
|
3 3S 0.02153 -0.09550 -0.28719 -0.13022 -0.24087
|
|
4 4S -0.51888 0.60903 0.06461 -0.19927 -0.11720
|
|
5 5S -0.50125 -0.79610 1.38918 -0.81375 0.86258
|
|
6 6PX -0.22750 -0.20775 0.08988 -0.19327 -0.14016
|
|
7 6PY -0.11561 0.55009 -0.48108 -0.06982 -0.39058
|
|
8 6PZ 0.04280 -0.24023 -0.05030 -0.25281 -0.02669
|
|
9 7PX 0.21140 0.27106 -0.11325 0.21720 0.12606
|
|
10 7PY 0.15524 -0.89626 0.83889 0.07560 0.62688
|
|
11 7PZ -0.03928 0.28055 -0.01785 0.24639 0.03969
|
|
12 8PX -0.17800 0.28773 -0.28737 -0.48793 -0.14443
|
|
13 8PY -0.26492 1.27612 -1.29633 -0.15896 -0.72857
|
|
14 8PZ -0.60431 0.36657 0.33074 0.02496 -0.43033
|
|
15 9PX -0.03198 0.10851 -0.03070 -0.17119 -0.04847
|
|
16 9PY 0.01866 0.39402 -0.48048 0.11287 -0.34386
|
|
17 9PZ -0.17167 0.10814 0.08340 -0.07715 -0.08378
|
|
18 10D 0 -0.26387 0.08103 0.18982 0.18106 -0.19597
|
|
19 10D+1 -0.01460 0.16430 0.15306 0.21932 0.02451
|
|
20 10D-1 -0.06716 0.03413 0.04551 0.00908 0.04437
|
|
21 10D+2 0.23626 -0.06839 -0.19694 0.02164 0.00590
|
|
22 10D-2 0.04494 0.07051 -0.02228 0.03984 0.26155
|
|
23 11D 0 0.01628 -0.00868 0.00556 -0.03315 0.02168
|
|
24 11D+1 -0.06151 0.08801 -0.06405 -0.03848 -0.06449
|
|
25 11D-1 -0.00187 0.03560 0.01395 -0.00185 0.04549
|
|
26 11D+2 -0.05587 0.08109 0.01949 -0.03454 -0.02930
|
|
27 11D-2 -0.03450 -0.00582 0.01348 -0.02773 -0.05648
|
|
28 12D 0 -0.43162 0.39346 0.11178 0.29356 -0.53897
|
|
29 12D+1 -0.17143 0.32900 0.22969 0.32468 -0.12289
|
|
30 12D-1 -0.13424 0.24152 0.10520 0.08982 0.23612
|
|
31 12D+2 0.28035 0.40968 -0.75330 0.01639 -0.41009
|
|
32 12D-2 0.03980 0.15535 -0.04682 0.03733 0.40967
|
|
33 13F 0 0.06911 0.08990 -0.10552 0.29896 0.04599
|
|
34 13F+1 0.08658 -0.13925 -0.12117 -0.15129 0.14751
|
|
35 13F-1 0.20088 -0.12251 0.12542 -0.00065 0.06324
|
|
36 13F+2 -0.16052 -0.23262 -0.02654 -0.23355 -0.27666
|
|
37 13F-2 0.00572 0.13985 -0.29064 -0.01634 -0.15049
|
|
38 13F+3 -0.02231 0.01846 0.02706 0.05916 0.16314
|
|
39 13F-3 -0.05935 -0.10708 0.07331 0.06928 -0.00192
|
|
40 14F 0 -0.24479 -0.06238 0.14328 -0.18913 -0.16524
|
|
41 14F+1 -0.40018 0.30728 0.44337 0.43070 -0.27448
|
|
42 14F-1 -0.18094 0.13317 0.14819 0.06319 0.08289
|
|
43 14F+2 0.17714 0.25948 0.04226 0.32836 0.12022
|
|
44 14F-2 -0.05198 0.14047 0.18495 0.11046 0.32009
|
|
45 14F+3 0.29449 0.01561 -0.15898 0.04725 -0.00819
|
|
46 14F-3 0.07576 0.12308 0.02497 -0.04997 0.42078
|
|
47 15G 0 0.08087 -0.08282 -0.18148 -0.30911 -0.00139
|
|
48 15G+1 -0.49584 0.12072 0.29660 0.09678 -0.29525
|
|
49 15G-1 -0.08094 0.12137 0.08018 0.00113 0.00377
|
|
50 15G+2 -0.14882 0.28008 0.33677 0.36329 -0.11035
|
|
51 15G-2 -0.13923 0.22247 0.20801 0.13337 0.06565
|
|
52 15G+3 0.28954 0.01700 -0.06630 0.29725 0.02464
|
|
53 15G-3 0.06180 0.27905 0.04846 0.14030 0.39029
|
|
54 15G+4 0.17589 0.11708 -0.12160 0.02457 0.13977
|
|
55 15G-4 0.05284 0.05270 -0.10757 -0.04333 0.18095
|
|
56 2 O 1S -0.00151 0.01086 -0.01156 -0.00055 -0.00332
|
|
57 2S -0.00510 -0.00086 0.02829 -0.01387 0.02515
|
|
58 3S 0.02153 0.09550 0.28719 -0.13022 0.24087
|
|
59 4S -0.51888 -0.60903 -0.06461 -0.19927 0.11720
|
|
60 5S -0.50125 0.79610 -1.38918 -0.81375 -0.86258
|
|
61 6PX 0.22750 -0.20775 0.08988 0.19327 -0.14016
|
|
62 6PY 0.11561 0.55009 -0.48108 0.06982 -0.39058
|
|
63 6PZ 0.04280 0.24023 0.05030 -0.25281 0.02669
|
|
64 7PX -0.21140 0.27106 -0.11325 -0.21720 0.12606
|
|
65 7PY -0.15524 -0.89626 0.83889 -0.07560 0.62688
|
|
66 7PZ -0.03928 -0.28055 0.01785 0.24639 -0.03969
|
|
67 8PX 0.17800 0.28773 -0.28737 0.48793 -0.14443
|
|
68 8PY 0.26492 1.27612 -1.29633 0.15896 -0.72857
|
|
69 8PZ -0.60431 -0.36657 -0.33074 0.02496 0.43033
|
|
70 9PX 0.03198 0.10851 -0.03070 0.17119 -0.04847
|
|
71 9PY -0.01866 0.39402 -0.48048 -0.11287 -0.34386
|
|
72 9PZ -0.17167 -0.10814 -0.08340 -0.07715 0.08378
|
|
73 10D 0 -0.26387 -0.08103 -0.18982 0.18106 0.19597
|
|
74 10D+1 0.01460 0.16430 0.15306 -0.21932 0.02451
|
|
75 10D-1 0.06716 0.03413 0.04551 -0.00908 0.04437
|
|
76 10D+2 0.23626 0.06839 0.19694 0.02164 -0.00590
|
|
77 10D-2 0.04494 -0.07051 0.02228 0.03984 -0.26155
|
|
78 11D 0 0.01628 0.00868 -0.00556 -0.03315 -0.02168
|
|
79 11D+1 0.06151 0.08801 -0.06405 0.03848 -0.06449
|
|
80 11D-1 0.00187 0.03560 0.01395 0.00185 0.04549
|
|
81 11D+2 -0.05587 -0.08109 -0.01949 -0.03454 0.02930
|
|
82 11D-2 -0.03450 0.00582 -0.01348 -0.02773 0.05648
|
|
83 12D 0 -0.43162 -0.39346 -0.11178 0.29356 0.53897
|
|
84 12D+1 0.17143 0.32900 0.22969 -0.32468 -0.12289
|
|
85 12D-1 0.13424 0.24152 0.10520 -0.08982 0.23612
|
|
86 12D+2 0.28035 -0.40968 0.75330 0.01639 0.41009
|
|
87 12D-2 0.03980 -0.15535 0.04682 0.03733 -0.40967
|
|
88 13F 0 0.06911 -0.08990 0.10552 0.29896 -0.04599
|
|
89 13F+1 -0.08658 -0.13925 -0.12117 0.15129 0.14751
|
|
90 13F-1 -0.20088 -0.12251 0.12542 0.00065 0.06324
|
|
91 13F+2 -0.16052 0.23262 0.02654 -0.23355 0.27666
|
|
92 13F-2 0.00572 -0.13985 0.29064 -0.01634 0.15049
|
|
93 13F+3 0.02231 0.01846 0.02706 -0.05916 0.16314
|
|
94 13F-3 0.05935 -0.10708 0.07331 -0.06928 -0.00192
|
|
95 14F 0 -0.24479 0.06238 -0.14328 -0.18913 0.16524
|
|
96 14F+1 0.40018 0.30728 0.44337 -0.43070 -0.27448
|
|
97 14F-1 0.18094 0.13317 0.14819 -0.06319 0.08289
|
|
98 14F+2 0.17714 -0.25948 -0.04226 0.32836 -0.12022
|
|
99 14F-2 -0.05198 -0.14047 -0.18495 0.11046 -0.32009
|
|
100 14F+3 -0.29449 0.01561 -0.15898 -0.04725 -0.00819
|
|
101 14F-3 -0.07576 0.12308 0.02497 0.04997 0.42078
|
|
102 15G 0 0.08087 0.08282 0.18148 -0.30911 0.00139
|
|
103 15G+1 0.49584 0.12072 0.29660 -0.09678 -0.29525
|
|
104 15G-1 0.08094 0.12137 0.08018 -0.00113 0.00377
|
|
105 15G+2 -0.14882 -0.28008 -0.33677 0.36329 0.11035
|
|
106 15G-2 -0.13923 -0.22247 -0.20801 0.13337 -0.06565
|
|
107 15G+3 -0.28954 0.01700 -0.06630 -0.29725 0.02464
|
|
108 15G-3 -0.06180 0.27905 0.04846 -0.14030 0.39029
|
|
109 15G+4 0.17589 -0.11708 0.12160 0.02457 -0.13977
|
|
110 15G-4 0.05284 -0.05270 0.10757 -0.04333 -0.18095
|
|
111 3 H 1S -0.25296 -0.01842 -0.05997 -0.25418 -0.25199
|
|
112 2S 0.09814 -0.79148 0.04605 -0.42418 0.01584
|
|
113 3S 0.90008 -0.29709 0.08079 1.34849 0.58847
|
|
114 4S -0.01267 -0.05450 0.02326 -0.00928 -0.00201
|
|
115 5PX 0.28401 0.16759 0.09435 0.40592 0.30269
|
|
116 5PY 0.05702 0.03721 0.00736 0.10915 0.12522
|
|
117 5PZ 0.23325 0.08231 0.03248 0.24984 0.21133
|
|
118 6PX -0.76142 0.47007 0.21205 -0.10184 -0.45625
|
|
119 6PY 0.03722 -0.12393 -0.00666 0.01207 -0.57185
|
|
120 6PZ 0.20878 -0.02477 -0.57266 -0.54320 0.09693
|
|
121 7PX -0.47478 0.15722 0.02887 -0.44625 -0.23849
|
|
122 7PY -0.05327 0.03350 -0.04962 -0.21160 -0.26679
|
|
123 7PZ -0.00794 -0.01844 -0.20100 -0.44056 -0.05473
|
|
124 8D 0 -0.32256 0.10868 0.33667 0.22069 -0.19001
|
|
125 8D+1 -0.23135 -0.02450 0.13432 -0.03003 -0.18053
|
|
126 8D-1 -0.12706 0.02094 0.06190 -0.01852 0.03712
|
|
127 8D+2 0.15028 -0.28300 -0.16095 -0.22107 -0.03341
|
|
128 8D-2 -0.02186 0.03638 -0.05698 -0.14305 0.20191
|
|
129 9D 0 -0.20954 0.11665 0.19547 0.14188 -0.16204
|
|
130 9D+1 0.09487 -0.00002 0.16436 0.30713 0.04809
|
|
131 9D-1 -0.02373 0.01967 0.04616 0.06582 0.17942
|
|
132 9D+2 0.34418 -0.08715 -0.09007 0.11966 0.07169
|
|
133 9D-2 0.05049 -0.00812 0.05085 0.08718 0.29630
|
|
134 10F 0 0.00023 0.00032 -0.04961 -0.06560 0.04046
|
|
135 10F+1 0.17478 -0.06237 -0.14695 -0.09599 0.11230
|
|
136 10F-1 0.04555 0.01977 -0.01337 -0.01280 0.06119
|
|
137 10F+2 -0.00726 0.04770 -0.01523 0.01993 0.07702
|
|
138 10F-2 0.04278 0.07039 -0.05629 0.00781 -0.08456
|
|
139 10F+3 -0.09246 0.12597 0.07337 0.06007 0.08225
|
|
140 10F-3 -0.04935 0.02972 -0.00858 0.02921 -0.11198
|
|
141 4 H 1S -0.25296 0.01842 0.05997 -0.25418 0.25199
|
|
142 2S 0.09814 0.79148 -0.04605 -0.42418 -0.01584
|
|
143 3S 0.90008 0.29709 -0.08079 1.34849 -0.58847
|
|
144 4S -0.01267 0.05450 -0.02326 -0.00928 0.00201
|
|
145 5PX -0.28401 0.16759 0.09435 -0.40592 0.30269
|
|
146 5PY -0.05702 0.03721 0.00736 -0.10915 0.12522
|
|
147 5PZ 0.23325 -0.08231 -0.03248 0.24984 -0.21133
|
|
148 6PX 0.76142 0.47007 0.21205 0.10184 -0.45625
|
|
149 6PY -0.03722 -0.12393 -0.00666 -0.01207 -0.57185
|
|
150 6PZ 0.20878 0.02477 0.57266 -0.54320 -0.09693
|
|
151 7PX 0.47478 0.15722 0.02887 0.44625 -0.23849
|
|
152 7PY 0.05327 0.03350 -0.04962 0.21160 -0.26679
|
|
153 7PZ -0.00794 0.01844 0.20100 -0.44056 0.05473
|
|
154 8D 0 -0.32256 -0.10868 -0.33667 0.22069 0.19001
|
|
155 8D+1 0.23135 -0.02450 0.13432 0.03003 -0.18053
|
|
156 8D-1 0.12706 0.02094 0.06190 0.01852 0.03712
|
|
157 8D+2 0.15028 0.28300 0.16095 -0.22107 0.03341
|
|
158 8D-2 -0.02186 -0.03638 0.05698 -0.14305 -0.20191
|
|
159 9D 0 -0.20954 -0.11665 -0.19547 0.14188 0.16204
|
|
160 9D+1 -0.09487 -0.00002 0.16436 -0.30713 0.04809
|
|
161 9D-1 0.02373 0.01967 0.04616 -0.06582 0.17942
|
|
162 9D+2 0.34418 0.08715 0.09007 0.11966 -0.07169
|
|
163 9D-2 0.05049 0.00812 -0.05085 0.08718 -0.29630
|
|
164 10F 0 0.00023 -0.00032 0.04961 -0.06560 -0.04046
|
|
165 10F+1 -0.17478 -0.06237 -0.14695 0.09599 0.11230
|
|
166 10F-1 -0.04555 0.01977 -0.01337 0.01280 0.06119
|
|
167 10F+2 -0.00726 -0.04770 0.01523 0.01993 -0.07702
|
|
168 10F-2 0.04278 -0.07039 0.05629 0.00781 0.08456
|
|
169 10F+3 0.09246 0.12597 0.07337 -0.06007 0.08225
|
|
170 10F-3 0.04935 0.02972 -0.00858 -0.02921 -0.11198
|
|
141 142 143 144 145
|
|
V V V V V
|
|
Eigenvalues -- 11.59702 11.66848 11.67949 11.73468 11.74839
|
|
1 1 O 1S 0.00010 0.00528 -0.00356 0.01194 -0.00056
|
|
2 2S 0.00163 -0.01559 0.01559 -0.02251 0.00093
|
|
3 3S -0.20540 0.12344 0.37369 -0.48856 -0.13646
|
|
4 4S 1.25359 -1.38820 -1.10861 1.34215 0.75667
|
|
5 5S 0.74286 -0.82408 -0.58377 1.88199 0.29616
|
|
6 6PX -0.17018 0.14802 0.23907 -0.09636 0.02082
|
|
7 6PY -0.06859 0.10171 0.00301 -0.49227 0.20633
|
|
8 6PZ -0.06102 0.08550 0.07427 -0.07184 -0.07959
|
|
9 7PX 0.34469 -0.33851 -0.33103 0.26821 0.00390
|
|
10 7PY 0.08481 -0.19277 -0.08827 0.98595 -0.27806
|
|
11 7PZ 0.15626 -0.23246 -0.11513 0.17519 0.10946
|
|
12 8PX 0.59575 -0.96798 -0.77817 0.19296 0.45743
|
|
13 8PY 0.43703 -0.04039 0.07665 -1.82072 0.07787
|
|
14 8PZ 0.48421 -0.44348 -0.51158 0.23059 0.41805
|
|
15 9PX 0.18625 -0.26768 -0.18725 -0.02967 0.19536
|
|
16 9PY 0.06317 0.07593 0.00956 -0.74496 0.02897
|
|
17 9PZ 0.14181 -0.14647 -0.15741 0.00565 0.09677
|
|
18 10D 0 -0.05711 0.01681 0.11983 0.02149 0.10344
|
|
19 10D+1 -0.09186 0.12661 -0.08922 -0.12902 0.02861
|
|
20 10D-1 0.18295 0.07713 0.01931 -0.00832 -0.31098
|
|
21 10D+2 -0.14300 0.04596 -0.00888 -0.10287 0.01798
|
|
22 10D-2 0.03572 0.03917 0.25167 0.00122 -0.10168
|
|
23 11D 0 0.03505 0.02735 -0.05899 -0.04290 -0.03722
|
|
24 11D+1 0.22545 -0.29528 -0.14536 0.19856 0.08617
|
|
25 11D-1 -0.03292 -0.09371 -0.02153 0.04412 0.16592
|
|
26 11D+2 0.19968 -0.22815 -0.18294 0.08208 0.02553
|
|
27 11D-2 0.09614 -0.08924 -0.17135 0.06087 0.02574
|
|
28 12D 0 -0.08761 0.16343 0.12199 -0.40581 0.17780
|
|
29 12D+1 0.14164 -0.08975 -0.40468 0.00190 0.29719
|
|
30 12D-1 0.17953 0.04840 0.09529 -0.06890 -0.10263
|
|
31 12D+2 0.00092 -0.15502 -0.35285 -0.89132 0.16658
|
|
32 12D-2 0.41614 0.13893 0.04029 -0.05010 -0.18286
|
|
33 13F 0 0.31140 -0.21896 -0.47717 0.26447 -0.20444
|
|
34 13F+1 -0.22239 -0.16200 0.09483 -0.17307 -0.02205
|
|
35 13F-1 0.40424 0.25978 -0.19098 -0.23875 0.26476
|
|
36 13F+2 -0.03152 0.43795 0.17445 -0.17695 -0.29138
|
|
37 13F-2 -0.09274 0.25873 0.24685 0.25196 0.12134
|
|
38 13F+3 -0.06994 -0.09109 0.05223 -0.03191 0.25668
|
|
39 13F-3 -0.25368 -0.22328 -0.15632 -0.44827 -0.37606
|
|
40 14F 0 -0.15535 0.16829 0.33606 -0.12923 0.12530
|
|
41 14F+1 0.09556 0.19239 -0.07686 0.10727 0.15772
|
|
42 14F-1 -0.17881 -0.12341 0.11227 0.26517 -0.14644
|
|
43 14F+2 -0.00853 -0.20223 -0.35791 0.02550 0.21936
|
|
44 14F-2 0.23130 -0.11529 -0.03771 -0.12507 -0.23593
|
|
45 14F+3 -0.08902 0.03426 -0.22753 -0.05994 -0.07092
|
|
46 14F-3 0.32976 0.12963 0.08189 0.42017 0.03879
|
|
47 15G 0 0.08256 -0.09733 -0.00444 0.00807 -0.00237
|
|
48 15G+1 0.05509 0.02903 0.05293 0.05034 0.09919
|
|
49 15G-1 -0.09625 -0.02068 0.02432 0.01724 0.06373
|
|
50 15G+2 -0.03545 0.15313 -0.09112 -0.03477 0.07977
|
|
51 15G-2 -0.00422 -0.00109 0.09682 -0.03656 -0.11918
|
|
52 15G+3 -0.18858 0.10935 -0.20385 -0.08922 0.00388
|
|
53 15G-3 0.12520 0.11150 0.21584 -0.06662 -0.16147
|
|
54 15G+4 -0.18840 -0.02273 -0.21589 -0.09803 0.03089
|
|
55 15G-4 0.25658 0.10727 -0.00460 -0.05171 -0.18940
|
|
56 2 O 1S 0.00010 0.00528 0.00356 -0.01194 -0.00056
|
|
57 2S 0.00163 -0.01559 -0.01559 0.02251 0.00093
|
|
58 3S -0.20540 0.12344 -0.37369 0.48856 -0.13646
|
|
59 4S 1.25359 -1.38820 1.10861 -1.34215 0.75667
|
|
60 5S 0.74286 -0.82408 0.58377 -1.88199 0.29616
|
|
61 6PX 0.17018 -0.14802 0.23907 -0.09636 -0.02082
|
|
62 6PY 0.06859 -0.10171 0.00301 -0.49227 -0.20633
|
|
63 6PZ -0.06102 0.08550 -0.07427 0.07184 -0.07959
|
|
64 7PX -0.34469 0.33851 -0.33103 0.26821 -0.00390
|
|
65 7PY -0.08481 0.19277 -0.08827 0.98595 0.27806
|
|
66 7PZ 0.15626 -0.23246 0.11513 -0.17519 0.10946
|
|
67 8PX -0.59575 0.96798 -0.77817 0.19296 -0.45743
|
|
68 8PY -0.43703 0.04039 0.07665 -1.82072 -0.07787
|
|
69 8PZ 0.48421 -0.44348 0.51158 -0.23059 0.41805
|
|
70 9PX -0.18625 0.26768 -0.18725 -0.02967 -0.19536
|
|
71 9PY -0.06317 -0.07593 0.00956 -0.74496 -0.02897
|
|
72 9PZ 0.14181 -0.14647 0.15741 -0.00565 0.09677
|
|
73 10D 0 -0.05711 0.01681 -0.11983 -0.02149 0.10344
|
|
74 10D+1 0.09186 -0.12661 -0.08922 -0.12902 -0.02861
|
|
75 10D-1 -0.18295 -0.07713 0.01931 -0.00832 0.31098
|
|
76 10D+2 -0.14300 0.04596 0.00888 0.10287 0.01798
|
|
77 10D-2 0.03572 0.03917 -0.25167 -0.00122 -0.10168
|
|
78 11D 0 0.03505 0.02735 0.05899 0.04290 -0.03722
|
|
79 11D+1 -0.22545 0.29528 -0.14536 0.19856 -0.08617
|
|
80 11D-1 0.03292 0.09371 -0.02153 0.04412 -0.16592
|
|
81 11D+2 0.19968 -0.22815 0.18294 -0.08208 0.02553
|
|
82 11D-2 0.09614 -0.08924 0.17135 -0.06087 0.02574
|
|
83 12D 0 -0.08761 0.16343 -0.12199 0.40581 0.17780
|
|
84 12D+1 -0.14164 0.08975 -0.40468 0.00190 -0.29719
|
|
85 12D-1 -0.17953 -0.04840 0.09529 -0.06890 0.10263
|
|
86 12D+2 0.00092 -0.15502 0.35285 0.89132 0.16658
|
|
87 12D-2 0.41614 0.13893 -0.04029 0.05010 -0.18286
|
|
88 13F 0 0.31140 -0.21896 0.47717 -0.26447 -0.20444
|
|
89 13F+1 0.22239 0.16200 0.09483 -0.17307 0.02205
|
|
90 13F-1 -0.40424 -0.25978 -0.19098 -0.23875 -0.26476
|
|
91 13F+2 -0.03152 0.43795 -0.17445 0.17695 -0.29138
|
|
92 13F-2 -0.09274 0.25873 -0.24685 -0.25196 0.12134
|
|
93 13F+3 0.06994 0.09109 0.05223 -0.03191 -0.25668
|
|
94 13F-3 0.25368 0.22328 -0.15632 -0.44827 0.37606
|
|
95 14F 0 -0.15535 0.16829 -0.33606 0.12923 0.12530
|
|
96 14F+1 -0.09556 -0.19239 -0.07686 0.10727 -0.15772
|
|
97 14F-1 0.17881 0.12341 0.11227 0.26517 0.14644
|
|
98 14F+2 -0.00853 -0.20223 0.35791 -0.02550 0.21936
|
|
99 14F-2 0.23130 -0.11529 0.03771 0.12507 -0.23593
|
|
100 14F+3 0.08902 -0.03426 -0.22753 -0.05994 0.07092
|
|
101 14F-3 -0.32976 -0.12963 0.08189 0.42017 -0.03879
|
|
102 15G 0 0.08256 -0.09733 0.00444 -0.00807 -0.00237
|
|
103 15G+1 -0.05509 -0.02903 0.05293 0.05034 -0.09919
|
|
104 15G-1 0.09625 0.02068 0.02432 0.01724 -0.06373
|
|
105 15G+2 -0.03545 0.15313 0.09112 0.03477 0.07977
|
|
106 15G-2 -0.00422 -0.00109 -0.09682 0.03656 -0.11918
|
|
107 15G+3 0.18858 -0.10935 -0.20385 -0.08922 -0.00388
|
|
108 15G-3 -0.12520 -0.11150 0.21584 -0.06662 0.16147
|
|
109 15G+4 -0.18840 -0.02273 0.21589 0.09803 0.03089
|
|
110 15G-4 0.25658 0.10727 0.00460 0.05171 -0.18940
|
|
111 3 H 1S 0.31038 -0.44732 -0.25703 0.22996 0.23969
|
|
112 2S -0.85421 0.93484 1.39173 -0.30555 -0.64549
|
|
113 3S -1.24774 1.49038 0.53889 -0.43857 -0.55228
|
|
114 4S 0.02126 -0.05156 -0.01201 0.12436 0.02642
|
|
115 5PX -0.28816 0.43593 0.08493 -0.29421 -0.19658
|
|
116 5PY -0.08604 0.13213 -0.02469 -0.08582 -0.00110
|
|
117 5PZ -0.18991 0.32533 0.04293 -0.18540 -0.10989
|
|
118 6PX 0.92589 -1.00201 -0.67148 0.63338 0.55634
|
|
119 6PY -0.18877 -0.33390 -0.46509 0.14984 0.36845
|
|
120 6PZ 0.61016 -0.90311 -0.56433 0.32752 0.16077
|
|
121 7PX 0.40799 -0.38765 -0.03374 0.10794 0.17059
|
|
122 7PY 0.00334 -0.25940 -0.01342 0.06434 0.00949
|
|
123 7PZ 0.27398 -0.32520 -0.06910 0.03070 0.01679
|
|
124 8D 0 -0.04548 0.07015 0.01852 0.02176 0.12423
|
|
125 8D+1 -0.03324 0.02912 0.09097 0.02534 0.04954
|
|
126 8D-1 0.13771 0.00201 0.17337 0.03474 -0.16373
|
|
127 8D+2 -0.12219 0.00577 -0.04629 0.00661 0.09159
|
|
128 8D-2 0.17319 -0.01950 0.26398 0.05260 -0.19659
|
|
129 9D 0 0.03401 -0.01529 0.02539 0.09325 0.03946
|
|
130 9D+1 -0.40761 0.49807 0.17305 -0.28106 -0.07680
|
|
131 9D-1 0.09400 0.24904 0.04119 -0.03951 0.05936
|
|
132 9D+2 -0.23475 0.17407 0.08210 -0.16883 -0.20873
|
|
133 9D-2 -0.04301 0.17021 0.07495 -0.14023 -0.15006
|
|
134 10F 0 -0.01952 0.09250 -0.00523 -0.07486 -0.02402
|
|
135 10F+1 0.04602 -0.07328 -0.04934 0.01131 -0.05628
|
|
136 10F-1 -0.08140 -0.05594 -0.01431 -0.03898 0.01290
|
|
137 10F+2 0.13127 -0.06977 -0.06753 0.08031 -0.01628
|
|
138 10F-2 -0.05616 -0.08449 -0.06593 0.00273 0.07447
|
|
139 10F+3 0.05611 -0.02782 -0.01041 0.01741 -0.00236
|
|
140 10F-3 0.03072 0.00622 -0.12341 -0.01228 0.12444
|
|
141 4 H 1S 0.31038 -0.44732 0.25703 -0.22996 0.23969
|
|
142 2S -0.85421 0.93484 -1.39173 0.30555 -0.64549
|
|
143 3S -1.24774 1.49038 -0.53889 0.43857 -0.55228
|
|
144 4S 0.02126 -0.05156 0.01201 -0.12436 0.02642
|
|
145 5PX 0.28816 -0.43593 0.08493 -0.29421 0.19658
|
|
146 5PY 0.08604 -0.13213 -0.02469 -0.08582 0.00110
|
|
147 5PZ -0.18991 0.32533 -0.04293 0.18540 -0.10989
|
|
148 6PX -0.92589 1.00201 -0.67148 0.63338 -0.55634
|
|
149 6PY 0.18877 0.33390 -0.46509 0.14984 -0.36845
|
|
150 6PZ 0.61016 -0.90311 0.56433 -0.32752 0.16077
|
|
151 7PX -0.40799 0.38765 -0.03374 0.10794 -0.17059
|
|
152 7PY -0.00334 0.25940 -0.01342 0.06434 -0.00949
|
|
153 7PZ 0.27398 -0.32520 0.06910 -0.03070 0.01679
|
|
154 8D 0 -0.04548 0.07015 -0.01852 -0.02176 0.12423
|
|
155 8D+1 0.03324 -0.02912 0.09097 0.02534 -0.04954
|
|
156 8D-1 -0.13771 -0.00201 0.17337 0.03474 0.16373
|
|
157 8D+2 -0.12219 0.00577 0.04629 -0.00661 0.09159
|
|
158 8D-2 0.17319 -0.01950 -0.26398 -0.05260 -0.19659
|
|
159 9D 0 0.03401 -0.01529 -0.02539 -0.09325 0.03946
|
|
160 9D+1 0.40761 -0.49807 0.17305 -0.28106 0.07680
|
|
161 9D-1 -0.09400 -0.24904 0.04119 -0.03951 -0.05936
|
|
162 9D+2 -0.23475 0.17407 -0.08210 0.16883 -0.20873
|
|
163 9D-2 -0.04301 0.17021 -0.07495 0.14023 -0.15006
|
|
164 10F 0 -0.01952 0.09250 0.00523 0.07486 -0.02402
|
|
165 10F+1 -0.04602 0.07328 -0.04934 0.01131 0.05628
|
|
166 10F-1 0.08140 0.05594 -0.01431 -0.03898 -0.01290
|
|
167 10F+2 0.13127 -0.06977 0.06753 -0.08031 -0.01628
|
|
168 10F-2 -0.05616 -0.08449 0.06593 -0.00273 0.07447
|
|
169 10F+3 -0.05611 0.02782 -0.01041 0.01741 0.00236
|
|
170 10F-3 -0.03072 -0.00622 -0.12341 -0.01228 -0.12444
|
|
146 147 148 149 150
|
|
V V V V V
|
|
Eigenvalues -- 11.81350 11.89544 11.93476 11.97743 12.24222
|
|
1 1 O 1S -0.02062 -0.00308 0.00218 -0.01616 -0.00212
|
|
2 2S 0.06591 0.01125 -0.00545 0.02924 0.00393
|
|
3 3S 0.61894 0.16115 -0.13285 0.07423 -0.01417
|
|
4 4S 0.02648 -0.40998 0.40657 1.07605 0.33381
|
|
5 5S -1.84539 0.00865 0.70369 0.13372 0.22262
|
|
6 6PX 0.00074 0.07202 -0.00117 -0.21523 0.07592
|
|
7 6PY 0.24453 0.01130 -0.00756 0.12906 0.01838
|
|
8 6PZ -0.06942 0.09046 -0.05062 -0.10335 -0.23269
|
|
9 7PX 0.17819 -0.11391 0.02257 0.43455 -0.10876
|
|
10 7PY -0.64954 0.02684 0.06008 -0.32863 -0.03367
|
|
11 7PZ 0.19921 -0.09766 0.10796 0.27381 0.43515
|
|
12 8PX 0.10879 0.04176 0.22124 0.67963 0.38875
|
|
13 8PY 2.01991 -0.36197 -0.20938 1.33072 0.12339
|
|
14 8PZ 0.13234 -0.18424 -0.04247 0.19926 -0.36319
|
|
15 9PX -0.00219 0.08661 0.05360 0.08347 0.10465
|
|
16 9PY 0.83266 -0.08591 -0.16786 0.25755 0.02896
|
|
17 9PZ 0.01527 0.03062 0.03958 0.05975 -0.04944
|
|
18 10D 0 0.24186 0.00179 0.02737 -0.05446 0.23853
|
|
19 10D+1 -0.24384 -0.09443 -0.00527 -0.12655 0.09331
|
|
20 10D-1 -0.00286 0.00151 -0.02862 0.11903 0.11135
|
|
21 10D+2 0.07764 0.13581 -0.03730 0.04960 -0.14412
|
|
22 10D-2 0.19850 -0.18230 -0.05747 -0.00222 -0.08923
|
|
23 11D 0 -0.12949 -0.01849 -0.02561 -0.03044 -0.11648
|
|
24 11D+1 0.24847 0.01192 0.02863 0.25430 0.00369
|
|
25 11D-1 0.04699 -0.03743 0.02398 0.01899 -0.08269
|
|
26 11D+2 0.02038 -0.08029 0.02451 0.08414 0.09585
|
|
27 11D-2 -0.05109 0.03335 0.03974 0.12367 0.07444
|
|
28 12D 0 0.56370 -0.05488 -0.28276 0.04197 -0.16811
|
|
29 12D+1 -0.12123 -0.00722 -0.00999 -0.05303 -0.07244
|
|
30 12D-1 0.12221 -0.21028 0.15068 0.45673 0.20048
|
|
31 12D+2 0.62760 0.03314 -0.10337 0.22063 0.13045
|
|
32 12D-2 0.16370 -0.48203 0.07601 0.54673 0.04376
|
|
33 13F 0 0.19297 0.51796 0.07785 -0.19671 0.03597
|
|
34 13F+1 0.04092 -0.12434 0.25054 -0.18497 0.64953
|
|
35 13F-1 0.20151 -0.10074 -0.69567 0.06854 0.19684
|
|
36 13F+2 -0.15909 0.28224 -0.02625 0.05282 -0.14652
|
|
37 13F-2 -0.09483 0.28946 -0.29999 -0.40461 0.06183
|
|
38 13F+3 0.31264 0.24656 -0.02705 -0.44211 -0.27869
|
|
39 13F-3 0.20878 -0.01818 0.21610 -0.18862 -0.17849
|
|
40 14F 0 -0.08624 -0.26642 -0.05995 0.10064 0.03000
|
|
41 14F+1 -0.02354 -0.00645 -0.19006 -0.03614 -0.40543
|
|
42 14F-1 -0.30160 -0.01470 0.51896 -0.06304 -0.13404
|
|
43 14F+2 -0.11300 -0.11050 -0.00697 -0.11095 0.14773
|
|
44 14F-2 0.12383 -0.43580 0.19274 0.47405 -0.02526
|
|
45 14F+3 -0.33905 -0.11277 0.03705 0.16026 0.16253
|
|
46 14F-3 -0.36651 -0.18834 -0.10975 0.35072 0.14318
|
|
47 15G 0 -0.04414 -0.00703 0.11335 0.07460 0.01766
|
|
48 15G+1 0.04112 -0.11007 -0.04471 0.01549 -0.01359
|
|
49 15G-1 0.00936 0.05872 0.04802 0.00113 -0.06550
|
|
50 15G+2 -0.20749 -0.00413 0.02007 -0.20783 -0.04575
|
|
51 15G-2 0.01962 -0.16165 0.08994 0.02327 -0.03662
|
|
52 15G+3 -0.26446 -0.07757 -0.04551 -0.18338 -0.00449
|
|
53 15G-3 0.00902 -0.19798 -0.00841 0.21239 -0.04374
|
|
54 15G+4 -0.39719 0.05720 -0.06143 -0.04580 0.02323
|
|
55 15G-4 -0.09449 -0.22564 -0.04901 0.08558 0.03258
|
|
56 2 O 1S 0.02062 -0.00308 -0.00218 0.01616 0.00212
|
|
57 2S -0.06591 0.01125 0.00545 -0.02924 -0.00393
|
|
58 3S -0.61894 0.16115 0.13285 -0.07423 0.01417
|
|
59 4S -0.02648 -0.40998 -0.40657 -1.07605 -0.33381
|
|
60 5S 1.84539 0.00865 -0.70369 -0.13372 -0.22262
|
|
61 6PX 0.00074 -0.07202 -0.00117 -0.21523 0.07592
|
|
62 6PY 0.24453 -0.01130 -0.00756 0.12906 0.01838
|
|
63 6PZ 0.06942 0.09046 0.05062 0.10335 0.23269
|
|
64 7PX 0.17819 0.11391 0.02257 0.43455 -0.10876
|
|
65 7PY -0.64954 -0.02684 0.06008 -0.32863 -0.03367
|
|
66 7PZ -0.19921 -0.09766 -0.10796 -0.27381 -0.43515
|
|
67 8PX 0.10879 -0.04176 0.22124 0.67963 0.38875
|
|
68 8PY 2.01991 0.36197 -0.20938 1.33072 0.12339
|
|
69 8PZ -0.13234 -0.18424 0.04247 -0.19926 0.36319
|
|
70 9PX -0.00219 -0.08661 0.05360 0.08347 0.10465
|
|
71 9PY 0.83266 0.08591 -0.16786 0.25755 0.02896
|
|
72 9PZ -0.01527 0.03062 -0.03958 -0.05975 0.04944
|
|
73 10D 0 -0.24186 0.00179 -0.02737 0.05446 -0.23853
|
|
74 10D+1 -0.24384 0.09443 -0.00527 -0.12655 0.09331
|
|
75 10D-1 -0.00286 -0.00151 -0.02862 0.11903 0.11135
|
|
76 10D+2 -0.07764 0.13581 0.03730 -0.04960 0.14412
|
|
77 10D-2 -0.19850 -0.18230 0.05747 0.00222 0.08923
|
|
78 11D 0 0.12949 -0.01849 0.02561 0.03044 0.11648
|
|
79 11D+1 0.24847 -0.01192 0.02863 0.25430 0.00369
|
|
80 11D-1 0.04699 0.03743 0.02398 0.01899 -0.08269
|
|
81 11D+2 -0.02038 -0.08029 -0.02451 -0.08414 -0.09585
|
|
82 11D-2 0.05109 0.03335 -0.03974 -0.12367 -0.07444
|
|
83 12D 0 -0.56370 -0.05488 0.28276 -0.04197 0.16811
|
|
84 12D+1 -0.12123 0.00722 -0.00999 -0.05303 -0.07244
|
|
85 12D-1 0.12221 0.21028 0.15068 0.45673 0.20048
|
|
86 12D+2 -0.62760 0.03314 0.10337 -0.22063 -0.13045
|
|
87 12D-2 -0.16370 -0.48203 -0.07601 -0.54673 -0.04376
|
|
88 13F 0 -0.19297 0.51796 -0.07785 0.19671 -0.03597
|
|
89 13F+1 0.04092 0.12434 0.25054 -0.18497 0.64953
|
|
90 13F-1 0.20151 0.10074 -0.69567 0.06854 0.19684
|
|
91 13F+2 0.15909 0.28224 0.02625 -0.05282 0.14652
|
|
92 13F-2 0.09483 0.28946 0.29999 0.40461 -0.06183
|
|
93 13F+3 0.31264 -0.24656 -0.02705 -0.44211 -0.27869
|
|
94 13F-3 0.20878 0.01818 0.21610 -0.18862 -0.17849
|
|
95 14F 0 0.08624 -0.26642 0.05995 -0.10064 -0.03000
|
|
96 14F+1 -0.02354 0.00645 -0.19006 -0.03614 -0.40543
|
|
97 14F-1 -0.30160 0.01470 0.51896 -0.06304 -0.13404
|
|
98 14F+2 0.11300 -0.11050 0.00697 0.11095 -0.14773
|
|
99 14F-2 -0.12383 -0.43580 -0.19274 -0.47405 0.02526
|
|
100 14F+3 -0.33905 0.11277 0.03705 0.16026 0.16253
|
|
101 14F-3 -0.36651 0.18834 -0.10975 0.35072 0.14318
|
|
102 15G 0 0.04414 -0.00703 -0.11335 -0.07460 -0.01766
|
|
103 15G+1 0.04112 0.11007 -0.04471 0.01549 -0.01359
|
|
104 15G-1 0.00936 -0.05872 0.04802 0.00113 -0.06550
|
|
105 15G+2 0.20749 -0.00413 -0.02007 0.20783 0.04575
|
|
106 15G-2 -0.01962 -0.16165 -0.08994 -0.02327 0.03662
|
|
107 15G+3 -0.26446 0.07757 -0.04551 -0.18338 -0.00449
|
|
108 15G-3 0.00902 0.19798 -0.00841 0.21239 -0.04374
|
|
109 15G+4 0.39719 0.05720 0.06143 0.04580 -0.02323
|
|
110 15G-4 0.09449 -0.22564 0.04901 -0.08558 -0.03258
|
|
111 3 H 1S 0.32102 0.05794 0.07985 0.29373 0.03938
|
|
112 2S -0.16751 0.24558 -0.17510 -0.79096 -0.09832
|
|
113 3S -0.54306 0.03932 -0.34898 -1.09056 -0.45527
|
|
114 4S -0.02865 0.00763 0.02662 0.01476 -0.01726
|
|
115 5PX -0.39581 -0.09013 -0.05624 -0.28635 -0.05128
|
|
116 5PY -0.09506 -0.08337 0.01288 0.09698 0.01880
|
|
117 5PZ -0.26699 -0.06275 -0.10042 -0.20176 -0.06384
|
|
118 6PX 0.64337 -0.18023 0.13113 0.86003 0.04101
|
|
119 6PY -0.13557 0.46548 -0.06898 -0.60073 -0.05489
|
|
120 6PZ 0.31350 -0.00713 0.26445 0.74255 0.35115
|
|
121 7PX 0.30617 -0.08243 0.10159 0.47209 0.09117
|
|
122 7PY -0.05641 0.09817 -0.06196 -0.16160 0.06825
|
|
123 7PZ 0.14262 -0.04058 0.10319 0.31995 0.26112
|
|
124 8D 0 0.04409 -0.00848 0.01800 -0.09460 0.08068
|
|
125 8D+1 0.03574 0.02354 0.01479 -0.08295 0.05280
|
|
126 8D-1 0.10952 -0.11215 -0.02451 0.06854 0.04767
|
|
127 8D+2 -0.00966 0.16226 0.03782 -0.02052 -0.06821
|
|
128 8D-2 0.16199 -0.13102 -0.01216 0.15775 -0.01213
|
|
129 9D 0 0.11061 0.03858 -0.05999 -0.13841 -0.19030
|
|
130 9D+1 -0.34484 0.00674 -0.12371 -0.43944 -0.20299
|
|
131 9D-1 0.00757 -0.10202 -0.09674 0.15038 -0.06209
|
|
132 9D+2 -0.22869 0.15176 -0.09869 -0.50203 0.02276
|
|
133 9D-2 0.00433 -0.14622 0.14616 0.20794 -0.00361
|
|
134 10F 0 -0.15053 -0.03859 -0.02722 0.02042 -0.04885
|
|
135 10F+1 -0.00161 0.00564 0.00137 0.11706 -0.11884
|
|
136 10F-1 -0.01447 0.00321 0.06778 0.03782 -0.04431
|
|
137 10F+2 0.07309 -0.04242 -0.01196 0.18158 0.02202
|
|
138 10F-2 -0.02594 0.07331 0.05543 -0.03937 -0.01228
|
|
139 10F+3 0.00239 -0.15738 0.03132 0.13766 0.07897
|
|
140 10F-3 -0.06071 0.01979 -0.03268 -0.00595 0.04851
|
|
141 4 H 1S -0.32102 0.05794 -0.07985 -0.29373 -0.03938
|
|
142 2S 0.16751 0.24558 0.17510 0.79096 0.09832
|
|
143 3S 0.54306 0.03932 0.34898 1.09056 0.45527
|
|
144 4S 0.02865 0.00763 -0.02662 -0.01476 0.01726
|
|
145 5PX -0.39581 0.09013 -0.05624 -0.28635 -0.05128
|
|
146 5PY -0.09506 0.08337 0.01288 0.09698 0.01880
|
|
147 5PZ 0.26699 -0.06275 0.10042 0.20176 0.06384
|
|
148 6PX 0.64337 0.18023 0.13113 0.86003 0.04101
|
|
149 6PY -0.13557 -0.46548 -0.06898 -0.60073 -0.05489
|
|
150 6PZ -0.31350 -0.00713 -0.26445 -0.74255 -0.35115
|
|
151 7PX 0.30617 0.08243 0.10159 0.47209 0.09117
|
|
152 7PY -0.05641 -0.09817 -0.06196 -0.16160 0.06825
|
|
153 7PZ -0.14262 -0.04058 -0.10319 -0.31995 -0.26112
|
|
154 8D 0 -0.04409 -0.00848 -0.01800 0.09460 -0.08068
|
|
155 8D+1 0.03574 -0.02354 0.01479 -0.08295 0.05280
|
|
156 8D-1 0.10952 0.11215 -0.02451 0.06854 0.04767
|
|
157 8D+2 0.00966 0.16226 -0.03782 0.02052 0.06821
|
|
158 8D-2 -0.16199 -0.13102 0.01216 -0.15775 0.01213
|
|
159 9D 0 -0.11061 0.03858 0.05999 0.13841 0.19030
|
|
160 9D+1 -0.34484 -0.00674 -0.12371 -0.43944 -0.20299
|
|
161 9D-1 0.00757 0.10202 -0.09674 0.15038 -0.06209
|
|
162 9D+2 0.22869 0.15176 0.09869 0.50203 -0.02276
|
|
163 9D-2 -0.00433 -0.14622 -0.14616 -0.20794 0.00361
|
|
164 10F 0 0.15053 -0.03859 0.02722 -0.02042 0.04885
|
|
165 10F+1 -0.00161 -0.00564 0.00137 0.11706 -0.11884
|
|
166 10F-1 -0.01447 -0.00321 0.06778 0.03782 -0.04431
|
|
167 10F+2 -0.07309 -0.04242 0.01196 -0.18158 -0.02202
|
|
168 10F-2 0.02594 0.07331 -0.05543 0.03937 0.01228
|
|
169 10F+3 0.00239 0.15738 0.03132 0.13766 0.07897
|
|
170 10F-3 -0.06071 -0.01979 -0.03268 -0.00595 0.04851
|
|
151 152 153 154 155
|
|
V V V V V
|
|
Eigenvalues -- 12.31024 12.32464 12.39088 12.54001 12.54934
|
|
1 1 O 1S 0.00336 -0.00261 0.00037 0.00612 0.00217
|
|
2 2S 0.00208 -0.00452 0.00395 0.00611 -0.00237
|
|
3 3S 0.03200 0.02371 0.01969 0.05622 -0.05949
|
|
4 4S -0.16670 -0.30335 0.08838 -0.09065 0.30017
|
|
5 5S -0.03714 -0.48688 -0.31507 -0.36575 0.24143
|
|
6 6PX 0.13302 0.09256 -0.01731 -0.08967 0.00736
|
|
7 6PY -0.20565 0.24313 -0.14743 -0.08544 0.07249
|
|
8 6PZ -0.10835 -0.08337 -0.01789 -0.02148 -0.15705
|
|
9 7PX -0.23573 -0.20676 0.00904 0.19594 0.02539
|
|
10 7PY 0.32353 -0.38856 0.20667 0.08967 -0.07478
|
|
11 7PZ 0.19001 0.14037 0.04630 0.05523 0.35612
|
|
12 8PX 0.22060 -0.05710 0.25416 -0.45916 -0.03059
|
|
13 8PY -0.17192 0.12180 0.15205 0.03914 -0.23864
|
|
14 8PZ -0.25265 -0.44459 0.05826 -0.18593 -0.45612
|
|
15 9PX -0.00198 -0.02321 0.05556 -0.17258 0.05495
|
|
16 9PY 0.00340 0.01676 0.16972 0.16558 -0.05718
|
|
17 9PZ -0.04150 -0.11742 -0.05635 -0.09975 -0.17874
|
|
18 10D 0 0.27087 0.01942 -0.00133 0.48629 -0.13951
|
|
19 10D+1 -0.02583 0.21133 -0.10326 -0.35312 -0.08782
|
|
20 10D-1 0.17800 0.01924 0.30034 0.02901 0.30229
|
|
21 10D+2 -0.03608 -0.13113 0.01853 0.52949 0.06899
|
|
22 10D-2 0.10137 -0.26548 0.10322 0.01834 -0.34904
|
|
23 11D 0 -0.13534 0.00786 0.00826 -0.37769 0.10153
|
|
24 11D+1 0.01938 -0.18015 0.10958 0.27723 0.07706
|
|
25 11D-1 -0.09913 -0.05618 -0.19123 -0.03394 -0.36514
|
|
26 11D+2 0.00969 0.01842 0.02090 -0.42057 -0.03454
|
|
27 11D-2 -0.02497 0.13062 -0.00497 -0.04486 0.25087
|
|
28 12D 0 -0.14796 -0.16026 0.11035 0.13567 0.00124
|
|
29 12D+1 -0.02730 -0.17915 0.11009 -0.31184 0.00053
|
|
30 12D-1 -0.04331 0.01834 0.17243 0.13455 0.74427
|
|
31 12D+2 0.08843 0.03784 0.40808 0.03660 -0.15778
|
|
32 12D-2 -0.05654 -0.18094 -0.15801 0.34163 -0.19560
|
|
33 13F 0 0.11817 0.18935 -0.12019 -0.02967 -0.41566
|
|
34 13F+1 0.49972 0.52197 -0.12283 0.01469 -0.02336
|
|
35 13F-1 0.02747 0.19998 -0.03162 -0.11334 -0.04939
|
|
36 13F+2 -0.16434 0.23033 -0.30934 0.12004 -0.41585
|
|
37 13F-2 0.46712 -0.38560 0.33656 -0.32832 -0.10105
|
|
38 13F+3 -0.24371 0.13304 -0.37262 -0.05699 0.32431
|
|
39 13F-3 -0.13526 -0.05257 0.51701 -0.27294 -0.15073
|
|
40 14F 0 -0.08602 -0.10694 0.10795 0.01394 0.49645
|
|
41 14F+1 -0.33892 -0.38144 0.08336 -0.02033 0.05120
|
|
42 14F-1 -0.03800 -0.12660 -0.00849 0.05300 0.01668
|
|
43 14F+2 0.09160 -0.13289 0.31945 -0.13418 0.52752
|
|
44 14F-2 -0.31399 0.22541 -0.18700 0.31540 -0.03859
|
|
45 14F+3 0.12034 -0.12479 0.25221 0.01368 -0.20000
|
|
46 14F-3 0.10818 -0.00041 -0.41690 0.17458 0.08449
|
|
47 15G 0 0.03434 -0.00189 0.01170 -0.01732 0.01095
|
|
48 15G+1 -0.07506 -0.01734 0.00699 -0.00748 0.03719
|
|
49 15G-1 -0.02405 -0.00594 -0.03877 -0.03093 -0.24335
|
|
50 15G+2 0.00593 -0.05504 0.01740 -0.01718 0.04608
|
|
51 15G-2 -0.01591 0.03277 0.00133 0.02421 -0.03815
|
|
52 15G+3 -0.07614 0.09231 0.06822 0.01224 0.00382
|
|
53 15G-3 -0.02075 0.00959 -0.08547 0.06055 -0.24578
|
|
54 15G+4 0.03263 -0.01679 -0.04149 -0.06382 0.00493
|
|
55 15G-4 0.03999 0.03588 -0.02864 -0.00118 0.03150
|
|
56 2 O 1S 0.00336 -0.00261 -0.00037 0.00612 -0.00217
|
|
57 2S 0.00208 -0.00452 -0.00395 0.00611 0.00237
|
|
58 3S 0.03200 0.02371 -0.01969 0.05622 0.05949
|
|
59 4S -0.16670 -0.30335 -0.08838 -0.09065 -0.30017
|
|
60 5S -0.03714 -0.48688 0.31507 -0.36575 -0.24143
|
|
61 6PX -0.13302 -0.09256 -0.01731 0.08967 0.00736
|
|
62 6PY 0.20565 -0.24313 -0.14743 0.08544 0.07249
|
|
63 6PZ -0.10835 -0.08337 0.01789 -0.02148 0.15705
|
|
64 7PX 0.23573 0.20676 0.00904 -0.19594 0.02539
|
|
65 7PY -0.32353 0.38856 0.20667 -0.08967 -0.07478
|
|
66 7PZ 0.19001 0.14037 -0.04630 0.05523 -0.35612
|
|
67 8PX -0.22060 0.05710 0.25416 0.45916 -0.03059
|
|
68 8PY 0.17192 -0.12180 0.15205 -0.03914 -0.23864
|
|
69 8PZ -0.25265 -0.44459 -0.05826 -0.18593 0.45612
|
|
70 9PX 0.00198 0.02321 0.05556 0.17258 0.05495
|
|
71 9PY -0.00340 -0.01676 0.16972 -0.16558 -0.05718
|
|
72 9PZ -0.04150 -0.11742 0.05635 -0.09975 0.17874
|
|
73 10D 0 0.27087 0.01942 0.00133 0.48629 0.13951
|
|
74 10D+1 0.02583 -0.21133 -0.10326 0.35312 -0.08782
|
|
75 10D-1 -0.17800 -0.01924 0.30034 -0.02901 0.30229
|
|
76 10D+2 -0.03608 -0.13113 -0.01853 0.52949 -0.06899
|
|
77 10D-2 0.10137 -0.26548 -0.10322 0.01834 0.34904
|
|
78 11D 0 -0.13534 0.00786 -0.00826 -0.37769 -0.10153
|
|
79 11D+1 -0.01938 0.18015 0.10958 -0.27723 0.07706
|
|
80 11D-1 0.09913 0.05618 -0.19123 0.03394 -0.36514
|
|
81 11D+2 0.00969 0.01842 -0.02090 -0.42057 0.03454
|
|
82 11D-2 -0.02497 0.13062 0.00497 -0.04486 -0.25087
|
|
83 12D 0 -0.14796 -0.16026 -0.11035 0.13567 -0.00124
|
|
84 12D+1 0.02730 0.17915 0.11009 0.31184 0.00053
|
|
85 12D-1 0.04331 -0.01834 0.17243 -0.13455 0.74427
|
|
86 12D+2 0.08843 0.03784 -0.40808 0.03660 0.15778
|
|
87 12D-2 -0.05654 -0.18094 0.15801 0.34163 0.19560
|
|
88 13F 0 0.11817 0.18935 0.12019 -0.02967 0.41566
|
|
89 13F+1 -0.49972 -0.52197 -0.12283 -0.01469 -0.02336
|
|
90 13F-1 -0.02747 -0.19998 -0.03162 0.11334 -0.04939
|
|
91 13F+2 -0.16434 0.23033 0.30934 0.12004 0.41585
|
|
92 13F-2 0.46712 -0.38560 -0.33656 -0.32832 0.10105
|
|
93 13F+3 0.24371 -0.13304 -0.37262 0.05699 0.32431
|
|
94 13F-3 0.13526 0.05257 0.51701 0.27294 -0.15073
|
|
95 14F 0 -0.08602 -0.10694 -0.10795 0.01394 -0.49645
|
|
96 14F+1 0.33892 0.38144 0.08336 0.02033 0.05120
|
|
97 14F-1 0.03800 0.12660 -0.00849 -0.05300 0.01668
|
|
98 14F+2 0.09160 -0.13289 -0.31945 -0.13418 -0.52752
|
|
99 14F-2 -0.31399 0.22541 0.18700 0.31540 0.03859
|
|
100 14F+3 -0.12034 0.12479 0.25221 -0.01368 -0.20000
|
|
101 14F-3 -0.10818 0.00041 -0.41690 -0.17458 0.08449
|
|
102 15G 0 0.03434 -0.00189 -0.01170 -0.01732 -0.01095
|
|
103 15G+1 0.07506 0.01734 0.00699 0.00748 0.03719
|
|
104 15G-1 0.02405 0.00594 -0.03877 0.03093 -0.24335
|
|
105 15G+2 0.00593 -0.05504 -0.01740 -0.01718 -0.04608
|
|
106 15G-2 -0.01591 0.03277 -0.00133 0.02421 0.03815
|
|
107 15G+3 0.07614 -0.09231 0.06822 -0.01224 0.00382
|
|
108 15G-3 0.02075 -0.00959 -0.08547 -0.06055 -0.24578
|
|
109 15G+4 0.03263 -0.01679 0.04149 -0.06382 -0.00493
|
|
110 15G-4 0.03999 0.03588 0.02864 -0.00118 -0.03150
|
|
111 3 H 1S 0.02969 -0.08634 0.07694 -0.07189 -0.03115
|
|
112 2S -0.07952 0.28174 -0.38945 0.23890 0.20567
|
|
113 3S 0.18730 0.59069 -0.10940 0.45745 -0.36210
|
|
114 4S -0.01496 0.02248 -0.02685 -0.03620 -0.01055
|
|
115 5PX 0.00501 0.10795 -0.01599 0.01267 -0.06265
|
|
116 5PY -0.01004 -0.01057 0.00010 0.03828 -0.01097
|
|
117 5PZ -0.01567 0.03532 -0.02601 0.00832 -0.03066
|
|
118 6PX -0.15227 -0.40494 0.14803 -0.08865 0.09939
|
|
119 6PY 0.09355 -0.08418 0.28340 -0.34492 0.03202
|
|
120 6PZ 0.18854 0.00925 0.10820 -0.06198 -0.07232
|
|
121 7PX -0.13254 -0.26700 0.00317 -0.09090 0.16397
|
|
122 7PY -0.02803 -0.12223 0.11210 -0.14638 0.16673
|
|
123 7PZ 0.03788 -0.03283 0.01647 -0.04055 0.09057
|
|
124 8D 0 0.07009 0.04770 -0.00271 0.00114 -0.05718
|
|
125 8D+1 0.00751 0.03511 -0.04860 0.00827 0.05179
|
|
126 8D-1 0.03904 -0.04367 0.03029 0.01477 0.01188
|
|
127 8D+2 -0.02393 -0.00277 -0.02481 -0.00583 0.00372
|
|
128 8D-2 0.03853 -0.07052 0.04676 0.02732 -0.08133
|
|
129 9D 0 -0.15489 -0.13623 0.00655 -0.01569 0.12759
|
|
130 9D+1 -0.03461 0.04913 0.02233 -0.01647 -0.05665
|
|
131 9D-1 -0.00761 0.01091 -0.13219 0.08216 -0.07503
|
|
132 9D+2 0.09672 0.16209 0.00252 -0.03600 0.00237
|
|
133 9D-2 -0.01474 0.12460 -0.12479 0.14323 -0.11426
|
|
134 10F 0 -0.03453 -0.00650 0.00286 -0.05177 -0.01163
|
|
135 10F+1 -0.09476 -0.10884 0.03810 -0.00632 0.03445
|
|
136 10F-1 -0.06829 0.01197 -0.00348 -0.01298 -0.06681
|
|
137 10F+2 0.03348 -0.07914 0.06424 0.00995 -0.03709
|
|
138 10F-2 -0.09297 0.06138 -0.10387 0.03306 0.06656
|
|
139 10F+3 0.06832 -0.03741 0.07152 -0.03760 -0.06561
|
|
140 10F-3 -0.03773 0.08290 -0.08822 -0.00681 0.09690
|
|
141 4 H 1S 0.02969 -0.08634 -0.07694 -0.07189 0.03115
|
|
142 2S -0.07952 0.28174 0.38945 0.23890 -0.20567
|
|
143 3S 0.18730 0.59069 0.10940 0.45745 0.36210
|
|
144 4S -0.01496 0.02248 0.02685 -0.03620 0.01055
|
|
145 5PX -0.00501 -0.10795 -0.01599 -0.01267 -0.06265
|
|
146 5PY 0.01004 0.01057 0.00010 -0.03828 -0.01097
|
|
147 5PZ -0.01567 0.03532 0.02601 0.00832 0.03066
|
|
148 6PX 0.15227 0.40494 0.14803 0.08865 0.09939
|
|
149 6PY -0.09355 0.08418 0.28340 0.34492 0.03202
|
|
150 6PZ 0.18854 0.00925 -0.10820 -0.06198 0.07232
|
|
151 7PX 0.13254 0.26700 0.00317 0.09090 0.16397
|
|
152 7PY 0.02803 0.12223 0.11210 0.14638 0.16673
|
|
153 7PZ 0.03788 -0.03283 -0.01647 -0.04055 -0.09057
|
|
154 8D 0 0.07009 0.04770 0.00271 0.00114 0.05718
|
|
155 8D+1 -0.00751 -0.03511 -0.04860 -0.00827 0.05179
|
|
156 8D-1 -0.03904 0.04367 0.03029 -0.01477 0.01188
|
|
157 8D+2 -0.02393 -0.00277 0.02481 -0.00583 -0.00372
|
|
158 8D-2 0.03853 -0.07052 -0.04676 0.02732 0.08133
|
|
159 9D 0 -0.15489 -0.13623 -0.00655 -0.01569 -0.12759
|
|
160 9D+1 0.03461 -0.04913 0.02233 0.01647 -0.05665
|
|
161 9D-1 0.00761 -0.01091 -0.13219 -0.08216 -0.07503
|
|
162 9D+2 0.09672 0.16209 -0.00252 -0.03600 -0.00237
|
|
163 9D-2 -0.01474 0.12460 0.12479 0.14323 0.11426
|
|
164 10F 0 -0.03453 -0.00650 -0.00286 -0.05177 0.01163
|
|
165 10F+1 0.09476 0.10884 0.03810 0.00632 0.03445
|
|
166 10F-1 0.06829 -0.01197 -0.00348 0.01298 -0.06681
|
|
167 10F+2 0.03348 -0.07914 -0.06424 0.00995 0.03709
|
|
168 10F-2 -0.09297 0.06138 0.10387 0.03306 -0.06656
|
|
169 10F+3 -0.06832 0.03741 0.07152 0.03760 -0.06561
|
|
170 10F-3 0.03773 -0.08290 -0.08822 0.00681 0.09690
|
|
156 157 158 159 160
|
|
V V V V V
|
|
Eigenvalues -- 12.65025 13.12779 13.14085 13.45966 13.75709
|
|
1 1 O 1S 0.00642 -0.00295 0.01080 -0.01282 0.07168
|
|
2 2S -0.00713 0.00507 -0.01298 -0.02302 -0.08633
|
|
3 3S 0.00091 -0.04513 -0.07758 -0.41322 -1.02506
|
|
4 4S -0.46064 0.50099 -0.27970 1.43708 0.44716
|
|
5 5S -0.58829 -0.08086 -0.17540 -0.53392 1.06209
|
|
6 6PX 0.17845 -0.22063 0.09881 0.03810 0.22993
|
|
7 6PY -0.07746 0.04137 -0.00021 0.47809 0.06414
|
|
8 6PZ 0.01416 -0.07164 0.17523 -0.00927 0.16346
|
|
9 7PX -0.42331 0.52084 -0.22429 -0.12759 -0.74712
|
|
10 7PY 0.09166 -0.03749 -0.01126 -0.81865 0.06183
|
|
11 7PZ -0.07077 0.13837 -0.42335 -0.02636 -0.49632
|
|
12 8PX 0.18624 -0.45616 -0.16211 0.47947 0.69604
|
|
13 8PY 0.07475 -0.06238 -0.11867 -0.00654 -1.05927
|
|
14 8PZ -0.10444 0.17963 0.42569 0.29453 0.36609
|
|
15 9PX 0.03724 0.04119 -0.04248 0.05059 -0.00558
|
|
16 9PY 0.09174 0.13303 -0.04601 0.33671 -0.25804
|
|
17 9PZ -0.14811 -0.02877 -0.10160 -0.05217 0.00613
|
|
18 10D 0 -0.12100 -0.12926 -0.03237 0.22136 0.39706
|
|
19 10D+1 -0.05891 0.03193 -0.12769 -0.24397 -0.62971
|
|
20 10D-1 0.52288 0.48112 0.69714 0.21437 -0.02972
|
|
21 10D+2 0.12810 0.02576 0.07924 0.26302 0.10457
|
|
22 10D-2 -0.23588 -0.50276 -0.34205 0.12360 0.14447
|
|
23 11D 0 0.10210 0.13055 0.05194 -0.35609 -0.39062
|
|
24 11D+1 -0.03246 0.06243 0.03680 0.27859 0.43230
|
|
25 11D-1 -0.44916 -0.46567 -0.58971 -0.23197 -0.07564
|
|
26 11D+2 -0.13728 0.03057 -0.14578 -0.47289 -0.23156
|
|
27 11D-2 0.29726 0.37687 0.30083 -0.12333 -0.31273
|
|
28 12D 0 0.01304 0.06784 -0.01932 0.39806 -0.16183
|
|
29 12D+1 -0.00027 0.08429 -0.00920 0.18874 0.24812
|
|
30 12D-1 0.27646 0.18272 -0.20774 0.01866 0.09282
|
|
31 12D+2 -0.06481 0.11424 -0.04247 0.77628 -0.02443
|
|
32 12D-2 -0.61061 0.33382 -0.16953 -0.22093 0.14449
|
|
33 13F 0 -0.14149 -0.12747 0.27615 -0.03245 0.08886
|
|
34 13F+1 0.02413 -0.08807 0.03615 -0.00101 -0.08084
|
|
35 13F-1 -0.11618 -0.00616 0.00122 0.42265 -0.03900
|
|
36 13F+2 -0.19169 -0.05379 0.26186 -0.08516 -0.19592
|
|
37 13F-2 0.05619 -0.02551 0.03947 0.10192 -0.18068
|
|
38 13F+3 0.53951 -0.41861 0.08389 0.02001 -0.13544
|
|
39 13F-3 -0.06633 -0.05884 -0.01505 0.55443 -0.16596
|
|
40 14F 0 0.09170 0.13449 -0.38264 -0.02486 -0.13881
|
|
41 14F+1 -0.06772 0.23897 0.00990 0.07069 0.13179
|
|
42 14F-1 0.06808 -0.00317 -0.01123 -0.39227 0.20563
|
|
43 14F+2 0.10144 0.11015 -0.43167 0.20413 0.44550
|
|
44 14F-2 0.03364 -0.05229 -0.03127 -0.20987 0.08362
|
|
45 14F+3 -0.70566 0.71584 -0.12099 0.05773 0.28999
|
|
46 14F-3 0.13432 -0.00550 0.01476 -0.57433 0.32687
|
|
47 15G 0 -0.00478 0.01253 -0.03826 -0.11974 -0.00559
|
|
48 15G+1 0.00969 0.08858 -0.01975 -0.02088 -0.07772
|
|
49 15G-1 -0.07283 0.00071 0.24350 0.00338 -0.02909
|
|
50 15G+2 0.06360 0.05317 0.02374 -0.06431 0.23635
|
|
51 15G-2 0.09770 -0.17211 -0.00149 -0.04895 0.00282
|
|
52 15G+3 -0.01637 0.09748 -0.03976 0.04036 0.20821
|
|
53 15G-3 0.03332 -0.07215 0.26046 -0.10020 -0.03056
|
|
54 15G+4 -0.03339 0.08648 -0.06107 -0.10778 0.29481
|
|
55 15G-4 0.34786 -0.37837 0.02980 -0.06940 0.01685
|
|
56 2 O 1S 0.00642 -0.00295 -0.01080 -0.01282 -0.07168
|
|
57 2S -0.00713 0.00507 0.01298 -0.02302 0.08633
|
|
58 3S 0.00091 -0.04513 0.07758 -0.41322 1.02506
|
|
59 4S -0.46064 0.50099 0.27970 1.43708 -0.44716
|
|
60 5S -0.58829 -0.08086 0.17540 -0.53392 -1.06209
|
|
61 6PX -0.17845 0.22063 0.09881 -0.03810 0.22993
|
|
62 6PY 0.07746 -0.04137 -0.00021 -0.47809 0.06414
|
|
63 6PZ 0.01416 -0.07164 -0.17523 -0.00927 -0.16346
|
|
64 7PX 0.42331 -0.52084 -0.22429 0.12759 -0.74712
|
|
65 7PY -0.09166 0.03749 -0.01126 0.81865 0.06183
|
|
66 7PZ -0.07077 0.13837 0.42335 -0.02636 0.49632
|
|
67 8PX -0.18624 0.45616 -0.16211 -0.47947 0.69604
|
|
68 8PY -0.07475 0.06238 -0.11867 0.00654 -1.05927
|
|
69 8PZ -0.10444 0.17963 -0.42569 0.29453 -0.36609
|
|
70 9PX -0.03724 -0.04119 -0.04248 -0.05059 -0.00558
|
|
71 9PY -0.09174 -0.13303 -0.04601 -0.33671 -0.25804
|
|
72 9PZ -0.14811 -0.02877 0.10160 -0.05217 -0.00613
|
|
73 10D 0 -0.12100 -0.12926 0.03237 0.22136 -0.39706
|
|
74 10D+1 0.05891 -0.03193 -0.12769 0.24397 -0.62971
|
|
75 10D-1 -0.52288 -0.48112 0.69714 -0.21437 -0.02972
|
|
76 10D+2 0.12810 0.02576 -0.07924 0.26302 -0.10457
|
|
77 10D-2 -0.23588 -0.50276 0.34205 0.12360 -0.14447
|
|
78 11D 0 0.10210 0.13055 -0.05194 -0.35609 0.39062
|
|
79 11D+1 0.03246 -0.06243 0.03680 -0.27859 0.43230
|
|
80 11D-1 0.44916 0.46567 -0.58971 0.23197 -0.07564
|
|
81 11D+2 -0.13728 0.03057 0.14578 -0.47289 0.23156
|
|
82 11D-2 0.29726 0.37687 -0.30083 -0.12333 0.31273
|
|
83 12D 0 0.01304 0.06784 0.01932 0.39806 0.16183
|
|
84 12D+1 0.00027 -0.08429 -0.00920 -0.18874 0.24812
|
|
85 12D-1 -0.27646 -0.18272 -0.20774 -0.01866 0.09282
|
|
86 12D+2 -0.06481 0.11424 0.04247 0.77628 0.02443
|
|
87 12D-2 -0.61061 0.33382 0.16953 -0.22093 -0.14449
|
|
88 13F 0 -0.14149 -0.12747 -0.27615 -0.03245 -0.08886
|
|
89 13F+1 -0.02413 0.08807 0.03615 0.00101 -0.08084
|
|
90 13F-1 0.11618 0.00616 0.00122 -0.42265 -0.03900
|
|
91 13F+2 -0.19169 -0.05379 -0.26186 -0.08516 0.19592
|
|
92 13F-2 0.05619 -0.02551 -0.03947 0.10192 0.18068
|
|
93 13F+3 -0.53951 0.41861 0.08389 -0.02001 -0.13544
|
|
94 13F-3 0.06633 0.05884 -0.01505 -0.55443 -0.16596
|
|
95 14F 0 0.09170 0.13449 0.38264 -0.02486 0.13881
|
|
96 14F+1 0.06772 -0.23897 0.00990 -0.07069 0.13179
|
|
97 14F-1 -0.06808 0.00317 -0.01123 0.39227 0.20563
|
|
98 14F+2 0.10144 0.11015 0.43167 0.20413 -0.44550
|
|
99 14F-2 0.03364 -0.05229 0.03127 -0.20987 -0.08362
|
|
100 14F+3 0.70566 -0.71584 -0.12099 -0.05773 0.28999
|
|
101 14F-3 -0.13432 0.00550 0.01476 0.57433 0.32687
|
|
102 15G 0 -0.00478 0.01253 0.03826 -0.11974 0.00559
|
|
103 15G+1 -0.00969 -0.08858 -0.01975 0.02088 -0.07772
|
|
104 15G-1 0.07283 -0.00071 0.24350 -0.00338 -0.02909
|
|
105 15G+2 0.06360 0.05317 -0.02374 -0.06431 -0.23635
|
|
106 15G-2 0.09770 -0.17211 0.00149 -0.04895 -0.00282
|
|
107 15G+3 0.01637 -0.09748 -0.03976 -0.04036 0.20821
|
|
108 15G-3 -0.03332 0.07215 0.26046 0.10020 -0.03056
|
|
109 15G+4 -0.03339 0.08648 0.06107 -0.10778 -0.29481
|
|
110 15G-4 0.34786 -0.37837 -0.02980 -0.06940 -0.01685
|
|
111 3 H 1S -0.03790 0.04761 -0.06831 0.15519 -0.32862
|
|
112 2S -0.02092 -0.30845 0.18799 -0.72272 -0.62700
|
|
113 3S 0.98436 -0.07086 0.35279 0.17179 0.39063
|
|
114 4S -0.00755 0.01585 -0.00049 0.03484 -0.04389
|
|
115 5PX 0.13320 -0.07988 0.07395 -0.01324 0.41352
|
|
116 5PY 0.00112 0.07559 -0.06496 -0.01104 0.08163
|
|
117 5PZ 0.09700 -0.02530 0.07606 0.00231 0.27367
|
|
118 6PX -0.20352 0.28012 -0.20429 0.21290 -0.42258
|
|
119 6PY -0.13261 0.14051 -0.00459 0.47574 0.17740
|
|
120 6PZ -0.27441 0.05537 -0.22580 0.08415 -0.23836
|
|
121 7PX -0.34700 0.02761 -0.14752 -0.07912 -0.19176
|
|
122 7PY -0.31641 -0.09327 0.03890 -0.10422 -0.07253
|
|
123 7PZ -0.20377 0.03438 -0.08496 -0.03330 -0.11877
|
|
124 8D 0 0.03323 0.02794 0.02685 0.08026 0.00704
|
|
125 8D+1 -0.04583 0.03066 0.02058 -0.04888 0.11472
|
|
126 8D-1 0.09532 -0.06906 0.06610 -0.05257 -0.08678
|
|
127 8D+2 0.03610 -0.01091 -0.00819 0.07111 0.14072
|
|
128 8D-2 0.00843 -0.17150 0.06107 -0.11150 -0.11331
|
|
129 9D 0 -0.03118 -0.01901 0.07322 -0.02443 -0.06359
|
|
130 9D+1 0.19010 -0.04513 0.12900 0.07505 0.36658
|
|
131 9D-1 0.11141 -0.04832 0.01847 -0.10444 0.00649
|
|
132 9D+2 -0.00855 -0.16834 0.16167 -0.01801 0.24949
|
|
133 9D-2 0.22179 -0.06582 0.00797 -0.14607 0.00220
|
|
134 10F 0 0.03922 0.02669 0.00096 -0.03895 0.13679
|
|
135 10F+1 0.04422 -0.00656 -0.06430 -0.02047 -0.08235
|
|
136 10F-1 -0.05135 0.00368 -0.06346 0.00980 0.00804
|
|
137 10F+2 -0.02201 0.05151 -0.05038 -0.03139 -0.25491
|
|
138 10F-2 -0.10501 0.06177 -0.04810 -0.00854 0.01844
|
|
139 10F+3 0.00298 0.07127 -0.08930 -0.06354 -0.17149
|
|
140 10F-3 -0.00832 0.12899 -0.03364 0.03607 0.00977
|
|
141 4 H 1S -0.03790 0.04761 0.06831 0.15519 0.32862
|
|
142 2S -0.02092 -0.30845 -0.18799 -0.72272 0.62700
|
|
143 3S 0.98436 -0.07086 -0.35279 0.17179 -0.39063
|
|
144 4S -0.00755 0.01585 0.00049 0.03484 0.04389
|
|
145 5PX -0.13320 0.07988 0.07395 0.01324 0.41352
|
|
146 5PY -0.00112 -0.07559 -0.06496 0.01104 0.08163
|
|
147 5PZ 0.09700 -0.02530 -0.07606 0.00231 -0.27367
|
|
148 6PX 0.20352 -0.28012 -0.20429 -0.21290 -0.42258
|
|
149 6PY 0.13261 -0.14051 -0.00459 -0.47574 0.17740
|
|
150 6PZ -0.27441 0.05537 0.22580 0.08415 0.23836
|
|
151 7PX 0.34700 -0.02761 -0.14752 0.07912 -0.19176
|
|
152 7PY 0.31641 0.09327 0.03890 0.10422 -0.07253
|
|
153 7PZ -0.20377 0.03438 0.08496 -0.03330 0.11877
|
|
154 8D 0 0.03323 0.02794 -0.02685 0.08026 -0.00704
|
|
155 8D+1 0.04583 -0.03066 0.02058 0.04888 0.11472
|
|
156 8D-1 -0.09532 0.06906 0.06610 0.05257 -0.08678
|
|
157 8D+2 0.03610 -0.01091 0.00819 0.07111 -0.14072
|
|
158 8D-2 0.00843 -0.17150 -0.06107 -0.11150 0.11331
|
|
159 9D 0 -0.03118 -0.01901 -0.07322 -0.02443 0.06359
|
|
160 9D+1 -0.19010 0.04513 0.12900 -0.07505 0.36658
|
|
161 9D-1 -0.11141 0.04832 0.01847 0.10444 0.00649
|
|
162 9D+2 -0.00855 -0.16834 -0.16167 -0.01801 -0.24949
|
|
163 9D-2 0.22179 -0.06582 -0.00797 -0.14607 -0.00220
|
|
164 10F 0 0.03922 0.02669 -0.00096 -0.03895 -0.13679
|
|
165 10F+1 -0.04422 0.00656 -0.06430 0.02047 -0.08235
|
|
166 10F-1 0.05135 -0.00368 -0.06346 -0.00980 0.00804
|
|
167 10F+2 -0.02201 0.05151 0.05038 -0.03139 0.25491
|
|
168 10F-2 -0.10501 0.06177 0.04810 -0.00854 -0.01844
|
|
169 10F+3 -0.00298 -0.07127 -0.08930 0.06354 -0.17149
|
|
170 10F-3 0.00832 -0.12899 -0.03364 -0.03607 0.00977
|
|
161 162 163 164 165
|
|
V V V V V
|
|
Eigenvalues -- 14.05768 14.34194 14.35761 14.39001 14.42890
|
|
1 1 O 1S -0.06753 0.00899 0.00592 0.01095 0.00292
|
|
2 2S 0.06442 -0.00747 -0.00334 -0.00948 0.00304
|
|
3 3S 0.64678 -0.01470 -0.02791 -0.05022 0.05608
|
|
4 4S 0.46239 -0.36882 -0.12357 -0.35108 -0.21788
|
|
5 5S -0.65601 -0.13342 0.05535 -0.16852 0.50071
|
|
6 6PX -0.42008 0.06481 -0.04913 0.16966 0.02332
|
|
7 6PY -0.11347 -0.00091 0.05499 -0.00639 0.07006
|
|
8 6PZ -0.25584 0.16823 0.12370 0.00148 -0.03987
|
|
9 7PX 1.17447 -0.27615 -0.01578 -0.36576 -0.02368
|
|
10 7PY 0.29985 -0.19267 -0.04888 -0.15857 -0.01278
|
|
11 7PZ 0.75021 -0.30835 -0.15320 -0.15965 0.00475
|
|
12 8PX -0.73959 0.52483 0.66986 -0.33052 -0.07352
|
|
13 8PY -0.22248 1.31886 -0.47874 1.19451 -0.99549
|
|
14 8PZ -0.52715 -0.53568 -0.75276 0.72837 0.57150
|
|
15 9PX -0.11695 0.02317 -0.01668 -0.02544 0.03196
|
|
16 9PY 0.02048 0.11860 -0.03352 0.10076 -0.13236
|
|
17 9PZ -0.09561 0.03228 -0.01625 0.02453 0.11687
|
|
18 10D 0 -0.00882 0.50990 0.58698 -0.47389 -0.40778
|
|
19 10D+1 0.53936 0.18685 0.18427 -0.29168 -0.31869
|
|
20 10D-1 0.14528 -0.25794 0.32000 -0.44290 0.31365
|
|
21 10D+2 0.32645 -0.24250 -0.51945 0.34777 -0.10269
|
|
22 10D-2 0.27296 -0.58883 0.20212 -0.40886 0.65574
|
|
23 11D 0 -0.02106 -0.79522 -0.89993 0.72675 0.64619
|
|
24 11D+1 -0.21221 -0.44719 -0.33700 0.29263 0.46736
|
|
25 11D-1 -0.08706 0.36887 -0.50470 0.65497 -0.51027
|
|
26 11D+2 -0.06832 0.22873 0.76984 -0.66687 0.16362
|
|
27 11D-2 -0.19129 0.85352 -0.33899 0.59163 -1.05258
|
|
28 12D 0 0.00994 -0.18485 -0.35651 0.30656 0.14824
|
|
29 12D+1 -0.40297 -0.07484 -0.11348 0.16496 0.14622
|
|
30 12D-1 -0.07393 0.14892 -0.18515 0.22630 -0.25615
|
|
31 12D+2 -0.27137 0.30501 0.27081 -0.00417 -0.05479
|
|
32 12D-2 -0.09569 0.36939 -0.09046 0.31284 -0.27009
|
|
33 13F 0 -0.16373 0.00505 -0.03494 0.09537 0.04558
|
|
34 13F+1 0.09786 -0.17934 -0.16761 0.10248 0.10554
|
|
35 13F-1 -0.00576 0.00611 -0.06205 0.05891 -0.04416
|
|
36 13F+2 0.29446 -0.12865 -0.00992 -0.11811 0.04488
|
|
37 13F-2 0.09357 0.03615 -0.09449 0.05721 -0.14355
|
|
38 13F+3 0.18791 -0.01936 0.08566 -0.14392 0.01508
|
|
39 13F-3 0.06311 0.09644 -0.04767 0.04840 -0.18141
|
|
40 14F 0 0.21238 -0.22227 -0.18337 0.03541 0.08419
|
|
41 14F+1 -0.16984 -0.46187 -0.52604 0.42495 0.38660
|
|
42 14F-1 -0.01867 -0.11768 -0.15743 0.12111 0.05039
|
|
43 14F+2 -0.36662 -0.08195 0.12903 -0.03320 0.22033
|
|
44 14F-2 -0.15951 0.34546 -0.29017 0.44668 -0.40052
|
|
45 14F+3 -0.24860 0.00950 0.40896 -0.30480 0.19042
|
|
46 14F-3 -0.12245 0.36649 -0.04789 0.19392 -0.36634
|
|
47 15G 0 0.09691 0.10061 0.15304 -0.13618 -0.09097
|
|
48 15G+1 0.05824 -0.27755 -0.31105 0.20884 0.16839
|
|
49 15G-1 0.01713 -0.09142 -0.03279 -0.00439 0.10209
|
|
50 15G+2 -0.08805 -0.26772 -0.20185 0.16523 0.25356
|
|
51 15G-2 -0.03438 -0.00309 -0.21077 0.22731 -0.06822
|
|
52 15G+3 -0.11897 -0.11313 0.17390 -0.19215 0.16507
|
|
53 15G-3 -0.11383 0.26225 -0.15744 0.24523 -0.29425
|
|
54 15G+4 -0.02864 -0.05125 0.23545 -0.21633 0.15948
|
|
55 15G-4 -0.01788 0.24369 -0.02173 0.08011 -0.24623
|
|
56 2 O 1S -0.06753 -0.00899 0.00592 -0.01095 0.00292
|
|
57 2S 0.06442 0.00747 -0.00334 0.00948 0.00304
|
|
58 3S 0.64678 0.01470 -0.02791 0.05022 0.05608
|
|
59 4S 0.46239 0.36882 -0.12357 0.35108 -0.21788
|
|
60 5S -0.65601 0.13342 0.05535 0.16852 0.50071
|
|
61 6PX 0.42008 0.06481 0.04913 0.16966 -0.02332
|
|
62 6PY 0.11347 -0.00091 -0.05499 -0.00639 -0.07006
|
|
63 6PZ -0.25584 -0.16823 0.12370 -0.00148 -0.03987
|
|
64 7PX -1.17447 -0.27615 0.01578 -0.36576 0.02368
|
|
65 7PY -0.29985 -0.19267 0.04888 -0.15857 0.01278
|
|
66 7PZ 0.75021 0.30835 -0.15320 0.15965 0.00475
|
|
67 8PX 0.73959 0.52483 -0.66986 -0.33052 0.07352
|
|
68 8PY 0.22248 1.31886 0.47874 1.19451 0.99549
|
|
69 8PZ -0.52715 0.53568 -0.75276 -0.72837 0.57150
|
|
70 9PX 0.11695 0.02317 0.01668 -0.02544 -0.03196
|
|
71 9PY -0.02048 0.11860 0.03352 0.10076 0.13236
|
|
72 9PZ -0.09561 -0.03228 -0.01625 -0.02453 0.11687
|
|
73 10D 0 -0.00882 -0.50990 0.58698 0.47389 -0.40778
|
|
74 10D+1 -0.53936 0.18685 -0.18427 -0.29168 0.31869
|
|
75 10D-1 -0.14528 -0.25794 -0.32000 -0.44290 -0.31365
|
|
76 10D+2 0.32645 0.24250 -0.51945 -0.34777 -0.10269
|
|
77 10D-2 0.27296 0.58883 0.20212 0.40886 0.65574
|
|
78 11D 0 -0.02106 0.79522 -0.89993 -0.72675 0.64619
|
|
79 11D+1 0.21221 -0.44719 0.33700 0.29263 -0.46736
|
|
80 11D-1 0.08706 0.36887 0.50470 0.65497 0.51027
|
|
81 11D+2 -0.06832 -0.22873 0.76984 0.66687 0.16362
|
|
82 11D-2 -0.19129 -0.85352 -0.33899 -0.59163 -1.05258
|
|
83 12D 0 0.00994 0.18485 -0.35651 -0.30656 0.14824
|
|
84 12D+1 0.40297 -0.07484 0.11348 0.16496 -0.14622
|
|
85 12D-1 0.07393 0.14892 0.18515 0.22630 0.25615
|
|
86 12D+2 -0.27137 -0.30501 0.27081 0.00417 -0.05479
|
|
87 12D-2 -0.09569 -0.36939 -0.09046 -0.31284 -0.27009
|
|
88 13F 0 -0.16373 -0.00505 -0.03494 -0.09537 0.04558
|
|
89 13F+1 -0.09786 -0.17934 0.16761 0.10248 -0.10554
|
|
90 13F-1 0.00576 0.00611 0.06205 0.05891 0.04416
|
|
91 13F+2 0.29446 0.12865 -0.00992 0.11811 0.04488
|
|
92 13F-2 0.09357 -0.03615 -0.09449 -0.05721 -0.14355
|
|
93 13F+3 -0.18791 -0.01936 -0.08566 -0.14392 -0.01508
|
|
94 13F-3 -0.06311 0.09644 0.04767 0.04840 0.18141
|
|
95 14F 0 0.21238 0.22227 -0.18337 -0.03541 0.08419
|
|
96 14F+1 0.16984 -0.46187 0.52604 0.42495 -0.38660
|
|
97 14F-1 0.01867 -0.11768 0.15743 0.12111 -0.05039
|
|
98 14F+2 -0.36662 0.08195 0.12903 0.03320 0.22033
|
|
99 14F-2 -0.15951 -0.34546 -0.29017 -0.44668 -0.40052
|
|
100 14F+3 0.24860 0.00950 -0.40896 -0.30480 -0.19042
|
|
101 14F-3 0.12245 0.36649 0.04789 0.19392 0.36634
|
|
102 15G 0 0.09691 -0.10061 0.15304 0.13618 -0.09097
|
|
103 15G+1 -0.05824 -0.27755 0.31105 0.20884 -0.16839
|
|
104 15G-1 -0.01713 -0.09142 0.03279 -0.00439 -0.10209
|
|
105 15G+2 -0.08805 0.26772 -0.20185 -0.16523 0.25356
|
|
106 15G-2 -0.03438 0.00309 -0.21077 -0.22731 -0.06822
|
|
107 15G+3 0.11897 -0.11313 -0.17390 -0.19215 -0.16507
|
|
108 15G-3 0.11383 0.26225 0.15744 0.24523 0.29425
|
|
109 15G+4 -0.02864 0.05125 0.23545 0.21633 0.15948
|
|
110 15G-4 -0.01788 -0.24369 -0.02173 -0.08011 -0.24623
|
|
111 3 H 1S 0.43366 -0.11888 -0.03858 -0.10858 -0.04900
|
|
112 2S 0.45604 -0.14260 -0.03110 -0.21248 0.14339
|
|
113 3S -0.16271 0.03149 0.06768 0.19685 -0.49046
|
|
114 4S 0.13375 -0.01049 -0.02019 -0.01065 -0.02781
|
|
115 5PX -0.45064 0.16736 0.14650 0.03614 -0.01991
|
|
116 5PY -0.11197 0.15596 -0.06758 0.16175 -0.17047
|
|
117 5PZ -0.30128 -0.03301 -0.10895 0.18058 0.08489
|
|
118 6PX 0.57674 -0.50300 -0.82279 0.50170 0.13285
|
|
119 6PY 0.15915 -0.97773 0.56677 -0.91941 1.13667
|
|
120 6PZ 0.42781 0.72659 0.90460 -0.78774 -0.60745
|
|
121 7PX 0.09314 -0.09281 -0.17563 0.04267 0.20848
|
|
122 7PY -0.01214 -0.20419 0.12747 -0.24080 0.40540
|
|
123 7PZ 0.09335 0.14000 0.17473 -0.19177 -0.03549
|
|
124 8D 0 -0.00774 -0.35125 -0.38507 0.29464 0.23186
|
|
125 8D+1 -0.19617 -0.16194 -0.13093 0.13926 0.20705
|
|
126 8D-1 -0.05895 0.17030 -0.21369 0.25939 -0.21882
|
|
127 8D+2 -0.12618 0.08824 0.32663 -0.26250 0.02860
|
|
128 8D-2 -0.08146 0.37597 -0.14728 0.25999 -0.39830
|
|
129 9D 0 0.01108 -0.54005 -0.59985 0.41056 0.42343
|
|
130 9D+1 -0.46694 -0.19949 -0.19697 0.27769 0.24633
|
|
131 9D-1 -0.11119 0.27657 -0.31764 0.46134 -0.37255
|
|
132 9D+2 -0.28904 0.16961 0.51963 -0.38790 0.09647
|
|
133 9D-2 -0.16061 0.58586 -0.21200 0.46491 -0.72582
|
|
134 10F 0 -0.18508 0.18370 0.16010 -0.05047 -0.09392
|
|
135 10F+1 0.13580 0.41926 0.46840 -0.38756 -0.34237
|
|
136 10F-1 0.02729 0.03459 0.15033 -0.14914 -0.01368
|
|
137 10F+2 0.30236 0.06568 -0.10516 0.04299 -0.21039
|
|
138 10F-2 0.18227 -0.29724 0.24796 -0.38143 0.36892
|
|
139 10F+3 0.14281 -0.03538 -0.33058 0.28749 -0.14557
|
|
140 10F-3 0.14629 -0.37152 0.06127 -0.20499 0.38334
|
|
141 4 H 1S 0.43366 0.11888 -0.03858 0.10858 -0.04900
|
|
142 2S 0.45604 0.14260 -0.03110 0.21248 0.14339
|
|
143 3S -0.16271 -0.03149 0.06768 -0.19685 -0.49046
|
|
144 4S 0.13375 0.01049 -0.02019 0.01065 -0.02781
|
|
145 5PX 0.45064 0.16736 -0.14650 0.03614 0.01991
|
|
146 5PY 0.11197 0.15596 0.06758 0.16175 0.17047
|
|
147 5PZ -0.30128 0.03301 -0.10895 -0.18058 0.08489
|
|
148 6PX -0.57674 -0.50300 0.82279 0.50170 -0.13285
|
|
149 6PY -0.15915 -0.97773 -0.56677 -0.91941 -1.13667
|
|
150 6PZ 0.42781 -0.72659 0.90460 0.78774 -0.60745
|
|
151 7PX -0.09314 -0.09281 0.17563 0.04267 -0.20848
|
|
152 7PY 0.01214 -0.20419 -0.12747 -0.24080 -0.40540
|
|
153 7PZ 0.09335 -0.14000 0.17473 0.19177 -0.03549
|
|
154 8D 0 -0.00774 0.35125 -0.38507 -0.29464 0.23186
|
|
155 8D+1 0.19617 -0.16194 0.13093 0.13926 -0.20705
|
|
156 8D-1 0.05895 0.17030 0.21369 0.25939 0.21882
|
|
157 8D+2 -0.12618 -0.08824 0.32663 0.26250 0.02860
|
|
158 8D-2 -0.08146 -0.37597 -0.14728 -0.25999 -0.39830
|
|
159 9D 0 0.01108 0.54005 -0.59985 -0.41056 0.42343
|
|
160 9D+1 0.46694 -0.19949 0.19697 0.27769 -0.24633
|
|
161 9D-1 0.11119 0.27657 0.31764 0.46134 0.37255
|
|
162 9D+2 -0.28904 -0.16961 0.51963 0.38790 0.09647
|
|
163 9D-2 -0.16061 -0.58586 -0.21200 -0.46491 -0.72582
|
|
164 10F 0 -0.18508 -0.18370 0.16010 0.05047 -0.09392
|
|
165 10F+1 -0.13580 0.41926 -0.46840 -0.38756 0.34237
|
|
166 10F-1 -0.02729 0.03459 -0.15033 -0.14914 0.01368
|
|
167 10F+2 0.30236 -0.06568 -0.10516 -0.04299 -0.21039
|
|
168 10F-2 0.18227 0.29724 0.24796 0.38143 0.36892
|
|
169 10F+3 -0.14281 -0.03538 0.33058 0.28749 0.14557
|
|
170 10F-3 -0.14629 -0.37152 -0.06127 -0.20499 -0.38334
|
|
166 167 168 169 170
|
|
V V V V V
|
|
Eigenvalues -- 15.18368 16.50919 16.58058 42.53129 44.46288
|
|
1 1 O 1S -0.02594 -0.00478 -0.01006 1.53840 -1.57021
|
|
2 2S 0.03068 -0.07053 -0.06361 2.17107 -2.28305
|
|
3 3S 0.80401 -1.83887 -1.69133 2.12715 -2.77560
|
|
4 4S -2.06735 6.08778 5.92220 -2.00205 2.95489
|
|
5 5S -1.54654 2.71467 3.02506 -0.10589 1.51168
|
|
6 6PX 0.23409 -0.49209 -0.46670 -0.06555 0.05147
|
|
7 6PY 0.31083 -0.12188 -0.13015 -0.01823 -0.07124
|
|
8 6PZ 0.16445 -0.32678 -0.31401 -0.04641 0.03343
|
|
9 7PX -0.69869 0.80417 0.73549 0.35233 -0.31999
|
|
10 7PY -1.12018 0.27106 0.20669 0.11143 0.38190
|
|
11 7PZ -0.48454 0.52878 0.49600 0.24940 -0.21274
|
|
12 8PX 0.46960 3.81803 4.04790 -0.84457 1.07930
|
|
13 8PY 2.78996 0.52400 0.90191 -0.26294 -1.29887
|
|
14 8PZ 0.36351 2.58116 2.71761 -0.61693 0.73303
|
|
15 9PX 0.12927 0.64773 0.83164 -0.15109 0.23459
|
|
16 9PY 0.69378 0.07711 0.10482 -0.21200 -0.25906
|
|
17 9PZ 0.08286 0.43176 0.56637 -0.04639 0.15146
|
|
18 10D 0 -0.41364 0.07127 0.04015 -0.01015 0.06339
|
|
19 10D+1 -0.16720 -0.64585 -0.65274 0.07035 -0.08617
|
|
20 10D-1 0.02808 -0.13668 -0.15110 0.00987 -0.01109
|
|
21 10D+2 -0.83445 -0.40073 -0.46585 0.04536 0.04054
|
|
22 10D-2 0.06858 -0.21178 -0.21594 0.02949 -0.02251
|
|
23 11D 0 0.53013 -0.15831 -0.09193 0.02439 -0.11724
|
|
24 11D+1 -0.01486 1.74627 1.76126 -0.07786 0.15815
|
|
25 11D-1 -0.12096 0.38212 0.39745 -0.00442 0.00988
|
|
26 11D+2 0.86514 1.14356 1.29013 -0.03877 -0.08184
|
|
27 11D-2 -0.22126 0.56986 0.58774 -0.04509 0.02674
|
|
28 12D 0 0.60123 -0.13611 -0.09773 -0.02210 -0.38516
|
|
29 12D+1 0.33784 1.06931 1.15326 -0.45399 0.48062
|
|
30 12D-1 -0.01563 0.22263 0.24411 -0.18912 0.09780
|
|
31 12D+2 1.32195 0.62442 0.77667 -0.37054 -0.27296
|
|
32 12D-2 -0.01271 0.34579 0.38020 -0.28840 0.10711
|
|
33 13F 0 0.09485 -0.17264 -0.18400 -0.02470 0.02297
|
|
34 13F+1 -0.05622 0.10918 0.10780 0.02090 -0.01410
|
|
35 13F-1 0.07651 0.02164 -0.00423 0.00601 -0.03773
|
|
36 13F+2 -0.14546 0.30626 0.28322 0.05196 -0.03585
|
|
37 13F-2 -0.08457 0.13491 0.14024 0.02144 -0.01708
|
|
38 13F+3 -0.09006 0.15374 0.16612 0.03377 -0.01866
|
|
39 13F-3 0.05356 0.12114 0.08532 0.03008 -0.05693
|
|
40 14F 0 -0.10319 -0.38745 -0.37576 0.11495 -0.12956
|
|
41 14F+1 0.11320 0.23675 0.22949 -0.08209 0.09259
|
|
42 14F-1 -0.50142 0.10706 0.07509 -0.00784 0.25438
|
|
43 14F+2 0.26566 0.59408 0.63792 -0.19582 0.23378
|
|
44 14F-2 -0.02344 0.28812 0.28732 -0.11916 0.07785
|
|
45 14F+3 0.17719 0.33732 0.33570 -0.13598 0.12663
|
|
46 14F-3 -0.69980 0.32402 0.29751 -0.10827 0.36318
|
|
47 15G 0 -0.17185 -0.15340 -0.14582 0.01996 0.01145
|
|
48 15G+1 -0.01470 -0.14100 -0.14172 0.01688 -0.02150
|
|
49 15G-1 0.00217 -0.02557 -0.03395 0.00621 -0.00347
|
|
50 15G+2 -0.14000 0.18628 0.18717 -0.02024 0.08860
|
|
51 15G-2 -0.01448 0.07917 0.08437 -0.01489 0.00897
|
|
52 15G+3 0.10398 0.23182 0.23662 -0.02591 0.04495
|
|
53 15G-3 -0.05594 0.17292 0.19500 -0.03884 0.01627
|
|
54 15G+4 -0.20989 0.11346 0.12495 -0.01197 0.09357
|
|
55 15G-4 -0.02639 0.12427 0.12726 -0.01616 0.01364
|
|
56 2 O 1S 0.02594 0.00478 -0.01006 1.53840 1.57021
|
|
57 2S -0.03068 0.07053 -0.06361 2.17107 2.28305
|
|
58 3S -0.80401 1.83887 -1.69133 2.12715 2.77560
|
|
59 4S 2.06735 -6.08778 5.92220 -2.00205 -2.95489
|
|
60 5S 1.54654 -2.71467 3.02506 -0.10589 -1.51168
|
|
61 6PX 0.23409 -0.49209 0.46670 0.06555 0.05147
|
|
62 6PY 0.31083 -0.12188 0.13015 0.01823 -0.07124
|
|
63 6PZ -0.16445 0.32678 -0.31401 -0.04641 -0.03343
|
|
64 7PX -0.69869 0.80417 -0.73549 -0.35233 -0.31999
|
|
65 7PY -1.12018 0.27106 -0.20669 -0.11143 0.38190
|
|
66 7PZ 0.48454 -0.52878 0.49600 0.24940 0.21274
|
|
67 8PX 0.46960 3.81803 -4.04790 0.84457 1.07930
|
|
68 8PY 2.78996 0.52400 -0.90191 0.26294 -1.29887
|
|
69 8PZ -0.36351 -2.58116 2.71761 -0.61693 -0.73303
|
|
70 9PX 0.12927 0.64773 -0.83164 0.15109 0.23459
|
|
71 9PY 0.69378 0.07711 -0.10482 0.21200 -0.25906
|
|
72 9PZ -0.08286 -0.43176 0.56637 -0.04639 -0.15146
|
|
73 10D 0 0.41364 -0.07127 0.04015 -0.01015 -0.06339
|
|
74 10D+1 -0.16720 -0.64585 0.65274 -0.07035 -0.08617
|
|
75 10D-1 0.02808 -0.13668 0.15110 -0.00987 -0.01109
|
|
76 10D+2 0.83445 0.40073 -0.46585 0.04536 -0.04054
|
|
77 10D-2 -0.06858 0.21178 -0.21594 0.02949 0.02251
|
|
78 11D 0 -0.53013 0.15831 -0.09193 0.02439 0.11724
|
|
79 11D+1 -0.01486 1.74627 -1.76126 0.07786 0.15815
|
|
80 11D-1 -0.12096 0.38212 -0.39745 0.00442 0.00988
|
|
81 11D+2 -0.86514 -1.14356 1.29013 -0.03877 0.08184
|
|
82 11D-2 0.22126 -0.56986 0.58774 -0.04509 -0.02674
|
|
83 12D 0 -0.60123 0.13611 -0.09773 -0.02210 0.38516
|
|
84 12D+1 0.33784 1.06931 -1.15326 0.45399 0.48062
|
|
85 12D-1 -0.01563 0.22263 -0.24411 0.18912 0.09780
|
|
86 12D+2 -1.32195 -0.62442 0.77667 -0.37054 0.27296
|
|
87 12D-2 0.01271 -0.34579 0.38020 -0.28840 -0.10711
|
|
88 13F 0 -0.09485 0.17264 -0.18400 -0.02470 -0.02297
|
|
89 13F+1 -0.05622 0.10918 -0.10780 -0.02090 -0.01410
|
|
90 13F-1 0.07651 0.02164 0.00423 -0.00601 -0.03773
|
|
91 13F+2 0.14546 -0.30626 0.28322 0.05196 0.03585
|
|
92 13F-2 0.08457 -0.13491 0.14024 0.02144 0.01708
|
|
93 13F+3 -0.09006 0.15374 -0.16612 -0.03377 -0.01866
|
|
94 13F-3 0.05356 0.12114 -0.08532 -0.03008 -0.05693
|
|
95 14F 0 0.10319 0.38745 -0.37576 0.11495 0.12956
|
|
96 14F+1 0.11320 0.23675 -0.22949 0.08209 0.09259
|
|
97 14F-1 -0.50142 0.10706 -0.07509 0.00784 0.25438
|
|
98 14F+2 -0.26566 -0.59408 0.63792 -0.19582 -0.23378
|
|
99 14F-2 0.02344 -0.28812 0.28732 -0.11916 -0.07785
|
|
100 14F+3 0.17719 0.33732 -0.33570 0.13598 0.12663
|
|
101 14F-3 -0.69980 0.32402 -0.29751 0.10827 0.36318
|
|
102 15G 0 0.17185 0.15340 -0.14582 0.01996 -0.01145
|
|
103 15G+1 -0.01470 -0.14100 0.14172 -0.01688 -0.02150
|
|
104 15G-1 0.00217 -0.02557 0.03395 -0.00621 -0.00347
|
|
105 15G+2 0.14000 -0.18628 0.18717 -0.02024 -0.08860
|
|
106 15G-2 0.01448 -0.07917 0.08437 -0.01489 -0.00897
|
|
107 15G+3 0.10398 0.23182 -0.23662 0.02591 0.04495
|
|
108 15G-3 -0.05594 0.17292 -0.19500 0.03884 0.01627
|
|
109 15G+4 0.20989 -0.11346 0.12495 -0.01197 -0.09357
|
|
110 15G-4 0.02639 -0.12427 0.12726 -0.01616 -0.01364
|
|
111 3 H 1S -0.18642 0.92217 0.91028 -0.01745 0.04826
|
|
112 2S -0.34544 -5.01868 -5.09037 1.04358 -1.09606
|
|
113 3S 0.06100 -3.77015 -4.42021 0.44237 -0.94013
|
|
114 4S -0.10510 -0.00514 0.01022 -0.05971 0.01390
|
|
115 5PX 0.20321 0.19540 0.20790 -0.10306 0.10069
|
|
116 5PY 0.02073 0.04203 0.04649 -0.04171 -0.00682
|
|
117 5PZ 0.14382 0.14609 0.12275 -0.07243 0.07238
|
|
118 6PX -0.37661 3.05476 3.10417 -0.29549 0.42484
|
|
119 6PY 0.23437 0.68324 0.67280 0.00964 0.18242
|
|
120 6PZ -0.28920 2.00939 2.11548 -0.18117 0.26649
|
|
121 7PX -0.06251 1.23960 1.45170 -0.09940 0.23843
|
|
122 7PY 0.05036 0.27748 0.36526 0.15530 0.07200
|
|
123 7PZ -0.03788 0.85422 0.92047 -0.09537 0.16473
|
|
124 8D 0 0.01978 0.05345 0.04411 -0.00328 0.00041
|
|
125 8D+1 0.14377 -0.76028 -0.75811 -0.00268 -0.02200
|
|
126 8D-1 -0.04011 -0.17089 -0.16654 -0.00562 -0.01497
|
|
127 8D+2 0.13026 -0.53616 -0.54564 -0.00237 -0.01958
|
|
128 8D-2 -0.05852 -0.25186 -0.24575 0.00554 -0.01947
|
|
129 9D 0 0.00591 0.07042 0.05017 0.04103 0.03015
|
|
130 9D+1 0.34304 -0.79975 -0.83265 -0.08557 0.02673
|
|
131 9D-1 -0.03280 -0.17223 -0.18731 -0.05635 -0.02048
|
|
132 9D+2 0.25475 -0.56867 -0.58717 -0.01197 0.04867
|
|
133 9D-2 -0.05737 -0.27850 -0.27700 -0.11537 -0.03825
|
|
134 10F 0 0.11218 -0.16302 -0.15865 -0.08648 0.07058
|
|
135 10F+1 -0.10463 0.09060 0.10165 0.04070 -0.04933
|
|
136 10F-1 0.00146 0.01482 0.02579 0.00724 -0.01167
|
|
137 10F+2 -0.24165 0.27128 0.25662 0.12553 -0.11632
|
|
138 10F-2 -0.01991 0.12369 0.12617 0.06997 -0.02575
|
|
139 10F+3 -0.16280 0.13869 0.15243 0.04899 -0.06871
|
|
140 10F-3 -0.00601 0.11257 0.11151 0.06216 -0.02960
|
|
141 4 H 1S 0.18642 -0.92217 0.91028 -0.01745 -0.04826
|
|
142 2S 0.34544 5.01868 -5.09037 1.04358 1.09606
|
|
143 3S -0.06100 3.77015 -4.42021 0.44237 0.94013
|
|
144 4S 0.10510 0.00514 0.01022 -0.05971 -0.01390
|
|
145 5PX 0.20321 0.19540 -0.20790 0.10306 0.10069
|
|
146 5PY 0.02073 0.04203 -0.04649 0.04171 -0.00682
|
|
147 5PZ -0.14382 -0.14609 0.12275 -0.07243 -0.07238
|
|
148 6PX -0.37661 3.05476 -3.10417 0.29549 0.42484
|
|
149 6PY 0.23437 0.68324 -0.67280 -0.00964 0.18242
|
|
150 6PZ 0.28920 -2.00939 2.11548 -0.18117 -0.26649
|
|
151 7PX -0.06251 1.23960 -1.45170 0.09940 0.23843
|
|
152 7PY 0.05036 0.27748 -0.36526 -0.15530 0.07200
|
|
153 7PZ 0.03788 -0.85422 0.92047 -0.09537 -0.16473
|
|
154 8D 0 -0.01978 -0.05345 0.04411 -0.00328 -0.00041
|
|
155 8D+1 0.14377 -0.76028 0.75811 0.00268 -0.02200
|
|
156 8D-1 -0.04011 -0.17089 0.16654 0.00562 -0.01497
|
|
157 8D+2 -0.13026 0.53616 -0.54564 -0.00237 0.01958
|
|
158 8D-2 0.05852 0.25186 -0.24575 0.00554 0.01947
|
|
159 9D 0 -0.00591 -0.07042 0.05017 0.04103 -0.03015
|
|
160 9D+1 0.34304 -0.79975 0.83265 0.08557 0.02673
|
|
161 9D-1 -0.03280 -0.17223 0.18731 0.05635 -0.02048
|
|
162 9D+2 -0.25475 0.56867 -0.58717 -0.01197 -0.04867
|
|
163 9D-2 0.05737 0.27850 -0.27700 -0.11537 0.03825
|
|
164 10F 0 -0.11218 0.16302 -0.15865 -0.08648 -0.07058
|
|
165 10F+1 -0.10463 0.09060 -0.10165 -0.04070 -0.04933
|
|
166 10F-1 0.00146 0.01482 -0.02579 -0.00724 -0.01167
|
|
167 10F+2 0.24165 -0.27128 0.25662 0.12553 0.11632
|
|
168 10F-2 0.01991 -0.12369 0.12617 0.06997 0.02575
|
|
169 10F+3 -0.16280 0.13869 -0.15243 -0.04899 -0.06871
|
|
170 10F-3 -0.00601 0.11257 -0.11151 -0.06216 -0.02960
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.36012
|
|
2 2S -0.29133 0.25188
|
|
3 3S -0.02379 0.05348 0.07404
|
|
4 4S -0.07277 0.12748 0.14971 0.30610
|
|
5 5S -0.03442 0.06286 0.07709 0.15718 0.09430
|
|
6 6PX 0.00302 -0.00496 -0.00611 -0.01322 -0.02193
|
|
7 6PY -0.00359 0.00588 0.00774 0.01130 0.01094
|
|
8 6PZ 0.00228 -0.00372 -0.00448 -0.01098 -0.01180
|
|
9 7PX 0.00385 -0.00743 -0.01048 -0.02269 -0.03950
|
|
10 7PY -0.00455 0.00884 0.01341 0.01901 0.01910
|
|
11 7PZ 0.00297 -0.00568 -0.00779 -0.01922 -0.02131
|
|
12 8PX 0.00489 -0.00939 -0.01328 -0.02816 -0.04884
|
|
13 8PY -0.00591 0.01104 0.01654 0.02286 0.02452
|
|
14 8PZ 0.00353 -0.00676 -0.00936 -0.02292 -0.02554
|
|
15 9PX 0.00457 -0.00839 -0.01117 -0.02188 -0.02920
|
|
16 9PY -0.00448 0.00804 0.01109 0.01794 0.01760
|
|
17 9PZ 0.00327 -0.00597 -0.00780 -0.01764 -0.01558
|
|
18 10D 0 -0.00009 0.00014 0.00016 0.00027 0.00023
|
|
19 10D+1 0.00005 -0.00004 -0.00003 -0.00012 -0.00037
|
|
20 10D-1 -0.00002 0.00004 0.00006 0.00008 0.00004
|
|
21 10D+2 -0.00014 0.00023 0.00028 0.00046 0.00010
|
|
22 10D-2 -0.00002 0.00005 0.00009 0.00014 0.00010
|
|
23 11D 0 0.00029 -0.00034 -0.00018 -0.00070 0.00015
|
|
24 11D+1 -0.00044 0.00062 0.00054 0.00094 -0.00076
|
|
25 11D-1 -0.00019 0.00033 0.00041 0.00070 0.00028
|
|
26 11D+2 0.00009 -0.00002 0.00022 -0.00018 -0.00046
|
|
27 11D-2 -0.00033 0.00054 0.00064 0.00120 0.00072
|
|
28 12D 0 -0.00009 0.00017 0.00033 0.00014 0.00080
|
|
29 12D+1 0.00002 -0.00016 -0.00039 -0.00090 -0.00216
|
|
30 12D-1 -0.00024 0.00034 0.00041 0.00063 0.00066
|
|
31 12D+2 -0.00054 0.00089 0.00116 0.00160 0.00082
|
|
32 12D-2 -0.00059 0.00094 0.00110 0.00215 0.00192
|
|
33 13F 0 0.00001 -0.00002 -0.00002 -0.00003 0.00010
|
|
34 13F+1 -0.00001 0.00002 0.00003 0.00005 0.00000
|
|
35 13F-1 0.00001 -0.00001 -0.00002 0.00000 -0.00006
|
|
36 13F+2 -0.00002 0.00006 0.00008 0.00015 -0.00006
|
|
37 13F-2 -0.00001 0.00003 0.00005 0.00008 0.00000
|
|
38 13F+3 -0.00001 0.00004 0.00006 0.00012 0.00004
|
|
39 13F-3 0.00000 0.00002 0.00002 0.00008 -0.00007
|
|
40 14F 0 0.00006 -0.00009 -0.00007 -0.00012 0.00018
|
|
41 14F+1 -0.00005 0.00006 0.00005 0.00010 0.00006
|
|
42 14F-1 -0.00015 0.00025 0.00023 0.00066 0.00009
|
|
43 14F+2 -0.00014 0.00020 0.00018 0.00037 -0.00003
|
|
44 14F-2 -0.00016 0.00025 0.00027 0.00052 0.00033
|
|
45 14F+3 -0.00013 0.00021 0.00022 0.00049 0.00039
|
|
46 14F-3 -0.00024 0.00038 0.00034 0.00090 0.00011
|
|
47 15G 0 -0.00002 0.00003 0.00003 0.00009 0.00004
|
|
48 15G+1 0.00001 -0.00001 -0.00001 -0.00003 0.00001
|
|
49 15G-1 0.00001 -0.00001 -0.00001 -0.00002 -0.00001
|
|
50 15G+2 -0.00004 0.00007 0.00007 0.00018 0.00002
|
|
51 15G-2 0.00000 0.00001 0.00001 0.00001 -0.00001
|
|
52 15G+3 -0.00001 0.00002 0.00002 0.00004 0.00000
|
|
53 15G-3 -0.00001 0.00002 0.00002 0.00005 0.00001
|
|
54 15G+4 -0.00004 0.00008 0.00008 0.00020 0.00004
|
|
55 15G-4 0.00000 0.00001 0.00001 0.00001 -0.00003
|
|
56 2 O 1S -0.00049 0.00099 0.00162 0.00316 0.00592
|
|
57 2S 0.00099 -0.00202 -0.00323 -0.00608 -0.01095
|
|
58 3S 0.00162 -0.00323 -0.00483 -0.00937 -0.01386
|
|
59 4S 0.00316 -0.00608 -0.00937 -0.01698 -0.02923
|
|
60 5S 0.00592 -0.01095 -0.01386 -0.02923 -0.02222
|
|
61 6PX -0.00028 0.00053 0.00075 0.00066 0.00306
|
|
62 6PY -0.00191 0.00322 0.00258 0.00980 0.00169
|
|
63 6PZ -0.00031 0.00058 0.00067 0.00259 0.00433
|
|
64 7PX -0.00052 0.00097 0.00139 0.00123 0.00573
|
|
65 7PY -0.00361 0.00606 0.00489 0.01825 0.00312
|
|
66 7PZ -0.00056 0.00107 0.00125 0.00478 0.00785
|
|
67 8PX -0.00085 0.00151 0.00213 0.00206 0.00821
|
|
68 8PY -0.00415 0.00703 0.00540 0.02203 0.00297
|
|
69 8PZ -0.00065 0.00121 0.00132 0.00571 0.00945
|
|
70 9PX -0.00144 0.00265 0.00372 0.00595 0.01079
|
|
71 9PY 0.00027 -0.00085 -0.00257 0.00028 -0.00315
|
|
72 9PZ -0.00067 0.00129 0.00147 0.00553 0.00792
|
|
73 10D 0 0.00006 -0.00010 -0.00011 -0.00026 -0.00007
|
|
74 10D+1 -0.00001 0.00002 0.00003 0.00005 0.00002
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00001 -0.00003
|
|
76 10D+2 0.00012 -0.00022 -0.00024 -0.00055 -0.00028
|
|
77 10D-2 0.00003 -0.00006 -0.00007 -0.00017 -0.00014
|
|
78 11D 0 0.00038 -0.00069 -0.00075 -0.00180 -0.00050
|
|
79 11D+1 -0.00005 0.00007 0.00008 0.00006 0.00017
|
|
80 11D-1 0.00003 -0.00007 -0.00013 -0.00023 -0.00031
|
|
81 11D+2 0.00073 -0.00130 -0.00144 -0.00337 -0.00148
|
|
82 11D-2 0.00016 -0.00028 -0.00033 -0.00082 -0.00092
|
|
83 12D 0 0.00047 -0.00086 -0.00092 -0.00231 -0.00067
|
|
84 12D+1 -0.00013 0.00025 0.00034 0.00047 0.00050
|
|
85 12D-1 0.00005 -0.00009 -0.00019 -0.00018 -0.00045
|
|
86 12D+2 0.00102 -0.00184 -0.00207 -0.00490 -0.00250
|
|
87 12D-2 0.00017 -0.00038 -0.00051 -0.00126 -0.00102
|
|
88 13F 0 -0.00001 0.00001 0.00002 0.00003 0.00004
|
|
89 13F+1 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
90 13F-1 0.00004 -0.00007 -0.00007 -0.00018 -0.00006
|
|
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141 4 H 1S 0.00035 0.00038 -0.00014 0.00001 0.00001
|
|
142 2S 0.00098 0.00103 -0.00049 0.00004 0.00005
|
|
143 3S 0.00092 0.00154 -0.00127 0.00009 0.00009
|
|
144 4S -0.00017 0.00022 -0.00030 0.00002 0.00001
|
|
145 5PX 0.00003 0.00002 0.00000 0.00000 0.00000
|
|
146 5PY 0.00006 0.00001 0.00004 0.00000 0.00000
|
|
147 5PZ -0.00001 -0.00004 0.00001 0.00000 0.00000
|
|
148 6PX 0.00003 0.00006 -0.00013 0.00001 0.00000
|
|
149 6PY 0.00018 0.00000 0.00017 -0.00001 -0.00001
|
|
150 6PZ 0.00000 -0.00013 0.00008 0.00000 -0.00001
|
|
151 7PX -0.00021 0.00008 -0.00014 0.00001 -0.00001
|
|
152 7PY 0.00008 0.00001 0.00023 -0.00001 -0.00002
|
|
153 7PZ 0.00014 -0.00023 0.00012 0.00000 -0.00001
|
|
154 8D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
155 8D+1 -0.00001 -0.00002 0.00001 0.00000 0.00000
|
|
156 8D-1 -0.00002 0.00000 -0.00001 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
158 8D-2 0.00003 0.00000 0.00002 0.00000 0.00000
|
|
159 9D 0 0.00001 0.00002 -0.00003 0.00000 0.00000
|
|
160 9D+1 0.00004 -0.00005 0.00006 0.00000 0.00000
|
|
161 9D-1 -0.00003 0.00000 -0.00003 0.00000 0.00000
|
|
162 9D+2 -0.00003 0.00001 -0.00009 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
166 10F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
170 10F-3 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 8D-1 0.00000
|
|
127 8D+2 0.00000 0.00001
|
|
128 8D-2 0.00000 0.00000 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
130 9D+1 0.00000 0.00001 0.00000 0.00001 0.00004
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.00000 0.00001 0.00000 -0.00001 0.00002
|
|
133 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 4 H 1S 0.00000 0.00000 -0.00001 0.00007 -0.00001
|
|
142 2S -0.00001 0.00000 -0.00003 0.00022 0.00000
|
|
143 3S -0.00004 0.00002 -0.00011 0.00034 0.00018
|
|
144 4S -0.00002 0.00001 -0.00004 0.00003 0.00007
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
146 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
147 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
148 6PX 0.00000 0.00000 -0.00001 0.00002 0.00001
|
|
149 6PY 0.00000 -0.00001 0.00001 -0.00001 -0.00005
|
|
150 6PZ 0.00000 0.00000 0.00001 -0.00002 -0.00002
|
|
151 7PX -0.00002 0.00000 -0.00003 -0.00001 0.00004
|
|
152 7PY 0.00000 -0.00001 0.00000 -0.00002 -0.00005
|
|
153 7PZ 0.00001 -0.00001 0.00002 -0.00003 -0.00006
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
160 9D+1 0.00000 0.00000 0.00001 -0.00001 -0.00002
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
162 9D+2 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
163 9D-2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 9D-1 0.00000
|
|
132 9D+2 0.00000 0.00003
|
|
133 9D-2 0.00000 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 4 H 1S -0.00009 0.00000 -0.00006 -0.00001 -0.00001
|
|
142 2S -0.00024 0.00000 -0.00016 -0.00003 -0.00003
|
|
143 3S -0.00033 0.00013 -0.00024 -0.00003 -0.00007
|
|
144 4S -0.00005 0.00006 -0.00003 0.00000 -0.00001
|
|
145 5PX -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
146 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
147 5PZ 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
148 6PX -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
149 6PY 0.00000 -0.00003 0.00000 0.00000 0.00001
|
|
150 6PZ 0.00002 -0.00003 0.00003 0.00000 0.00000
|
|
151 7PX -0.00003 0.00003 0.00000 0.00000 0.00000
|
|
152 7PY 0.00000 -0.00001 0.00000 0.00000 0.00001
|
|
153 7PZ 0.00003 -0.00009 0.00006 0.00000 0.00001
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
160 9D+1 0.00001 -0.00002 0.00001 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 10F-1 0.00000
|
|
137 10F+2 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 4 H 1S 0.00001 0.00000 0.00001 0.00001 0.00001
|
|
142 2S 0.00002 -0.00001 0.00004 0.00003 0.00002
|
|
143 3S 0.00002 -0.00005 0.00006 0.00001 0.00004
|
|
144 4S 0.00001 -0.00002 0.00001 -0.00001 0.00001
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
150 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 7PX 0.00001 -0.00001 0.00000 0.00000 0.00001
|
|
152 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
153 7PZ 0.00000 0.00001 -0.00001 0.00001 -0.00001
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 4 H 1S 0.00505
|
|
142 2S 0.01334 0.03532
|
|
143 3S 0.01505 0.04037 0.05128
|
|
144 4S 0.00181 0.00489 0.00712 0.00139
|
|
145 5PX 0.00058 0.00152 0.00159 0.00021 0.00008
|
|
146 5PY 0.00015 0.00040 0.00036 0.00000 0.00002
|
|
147 5PZ -0.00038 -0.00098 -0.00105 -0.00010 -0.00004
|
|
148 6PX 0.00125 0.00329 0.00374 0.00056 0.00016
|
|
149 6PY 0.00023 0.00058 0.00037 -0.00009 0.00002
|
|
150 6PZ -0.00087 -0.00228 -0.00273 -0.00032 -0.00008
|
|
151 7PX 0.00112 0.00299 0.00420 0.00099 0.00016
|
|
152 7PY -0.00011 -0.00031 -0.00039 -0.00007 -0.00002
|
|
153 7PZ -0.00070 -0.00183 -0.00272 -0.00037 -0.00002
|
|
154 8D 0 -0.00002 -0.00005 -0.00003 -0.00001 -0.00001
|
|
155 8D+1 -0.00021 -0.00054 -0.00058 -0.00007 -0.00002
|
|
156 8D-1 -0.00005 -0.00014 -0.00013 0.00000 -0.00001
|
|
157 8D+2 0.00014 0.00038 0.00042 0.00007 0.00002
|
|
158 8D-2 0.00008 0.00022 0.00020 0.00000 0.00001
|
|
159 9D 0 0.00003 0.00007 0.00009 -0.00003 -0.00001
|
|
160 9D+1 -0.00027 -0.00071 -0.00103 -0.00018 -0.00002
|
|
161 9D-1 -0.00002 -0.00004 -0.00005 0.00000 0.00000
|
|
162 9D+2 0.00022 0.00059 0.00079 0.00017 0.00003
|
|
163 9D-2 0.00000 -0.00001 -0.00003 0.00000 0.00000
|
|
164 10F 0 0.00003 0.00007 0.00009 0.00002 0.00000
|
|
165 10F+1 0.00002 0.00006 0.00008 0.00000 0.00000
|
|
166 10F-1 0.00001 0.00003 0.00003 0.00000 0.00000
|
|
167 10F+2 -0.00005 -0.00014 -0.00017 -0.00003 -0.00001
|
|
168 10F-2 -0.00002 -0.00006 -0.00007 -0.00001 0.00000
|
|
169 10F+3 0.00004 0.00010 0.00012 0.00003 0.00001
|
|
170 10F-3 0.00003 0.00006 0.00006 0.00001 0.00000
|
|
146 147 148 149 150
|
|
146 5PY 0.00001
|
|
147 5PZ -0.00001 0.00004
|
|
148 6PX 0.00002 -0.00007 0.00038
|
|
149 6PY 0.00003 -0.00002 0.00001 0.00010
|
|
150 6PZ -0.00002 0.00010 -0.00017 -0.00001 0.00027
|
|
151 7PX -0.00001 -0.00003 0.00044 -0.00009 -0.00011
|
|
152 7PY 0.00001 0.00000 -0.00006 0.00006 0.00002
|
|
153 7PZ 0.00000 0.00014 -0.00006 0.00005 0.00041
|
|
154 8D 0 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
155 8D+1 -0.00001 0.00002 -0.00005 -0.00001 0.00005
|
|
156 8D-1 0.00000 0.00001 -0.00001 -0.00001 0.00001
|
|
157 8D+2 0.00000 -0.00001 0.00005 0.00000 -0.00002
|
|
158 8D-2 0.00001 -0.00001 0.00002 0.00002 -0.00001
|
|
159 9D 0 0.00000 -0.00002 -0.00002 0.00000 -0.00005
|
|
160 9D+1 0.00000 0.00003 -0.00007 0.00002 0.00009
|
|
161 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
162 9D+2 0.00000 -0.00001 0.00009 -0.00003 -0.00003
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
165 10F+1 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 -0.00002 0.00000 0.00001
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
169 10F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
151 152 153 154 155
|
|
151 7PX 0.00086
|
|
152 7PY -0.00005 0.00009
|
|
153 7PZ -0.00003 0.00000 0.00079
|
|
154 8D 0 -0.00002 0.00000 -0.00004 0.00000
|
|
155 8D+1 -0.00004 0.00001 0.00005 0.00000 0.00001
|
|
156 8D-1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
157 8D+2 0.00005 -0.00001 0.00000 0.00000 -0.00001
|
|
158 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
159 9D 0 -0.00007 0.00000 -0.00011 0.00001 0.00000
|
|
160 9D+1 -0.00010 0.00001 0.00014 0.00000 0.00001
|
|
161 9D-1 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
162 9D+2 0.00014 -0.00003 -0.00001 0.00000 -0.00001
|
|
163 9D-2 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 -0.00001 0.00000 -0.00003 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
167 10F+2 -0.00002 0.00000 0.00002 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
169 10F+3 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 8D-1 0.00000
|
|
157 8D+2 0.00000 0.00001
|
|
158 8D-2 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
160 9D+1 0.00000 -0.00001 0.00000 -0.00001 0.00004
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00001 0.00000 -0.00001 -0.00002
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 162 163 164 165
|
|
161 9D-1 0.00000
|
|
162 9D+2 0.00000 0.00003
|
|
163 9D-2 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 10F-1 0.00000
|
|
167 10F+2 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.36012
|
|
2 2S -0.29133 0.25188
|
|
3 3S -0.02379 0.05348 0.07404
|
|
4 4S -0.07277 0.12748 0.14971 0.30610
|
|
5 5S -0.03442 0.06286 0.07709 0.15718 0.09430
|
|
6 6PX 0.00302 -0.00496 -0.00611 -0.01322 -0.02193
|
|
7 6PY -0.00359 0.00588 0.00774 0.01130 0.01094
|
|
8 6PZ 0.00228 -0.00372 -0.00448 -0.01098 -0.01180
|
|
9 7PX 0.00385 -0.00743 -0.01048 -0.02269 -0.03950
|
|
10 7PY -0.00455 0.00884 0.01341 0.01901 0.01910
|
|
11 7PZ 0.00297 -0.00568 -0.00779 -0.01922 -0.02131
|
|
12 8PX 0.00489 -0.00939 -0.01328 -0.02816 -0.04884
|
|
13 8PY -0.00591 0.01104 0.01654 0.02286 0.02452
|
|
14 8PZ 0.00353 -0.00676 -0.00936 -0.02292 -0.02554
|
|
15 9PX 0.00457 -0.00839 -0.01117 -0.02188 -0.02920
|
|
16 9PY -0.00448 0.00804 0.01109 0.01794 0.01760
|
|
17 9PZ 0.00327 -0.00597 -0.00780 -0.01764 -0.01558
|
|
18 10D 0 -0.00009 0.00014 0.00016 0.00027 0.00023
|
|
19 10D+1 0.00005 -0.00004 -0.00003 -0.00012 -0.00037
|
|
20 10D-1 -0.00002 0.00004 0.00006 0.00008 0.00004
|
|
21 10D+2 -0.00014 0.00023 0.00028 0.00046 0.00010
|
|
22 10D-2 -0.00002 0.00005 0.00009 0.00014 0.00010
|
|
23 11D 0 0.00029 -0.00034 -0.00018 -0.00070 0.00015
|
|
24 11D+1 -0.00044 0.00062 0.00054 0.00094 -0.00076
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|
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169 10F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
151 152 153 154 155
|
|
151 7PX 0.00086
|
|
152 7PY -0.00005 0.00009
|
|
153 7PZ -0.00003 0.00000 0.00079
|
|
154 8D 0 -0.00002 0.00000 -0.00004 0.00000
|
|
155 8D+1 -0.00004 0.00001 0.00005 0.00000 0.00001
|
|
156 8D-1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
157 8D+2 0.00005 -0.00001 0.00000 0.00000 -0.00001
|
|
158 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
159 9D 0 -0.00007 0.00000 -0.00011 0.00001 0.00000
|
|
160 9D+1 -0.00010 0.00001 0.00014 0.00000 0.00001
|
|
161 9D-1 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
162 9D+2 0.00014 -0.00003 -0.00001 0.00000 -0.00001
|
|
163 9D-2 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 -0.00001 0.00000 -0.00003 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
167 10F+2 -0.00002 0.00000 0.00002 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
169 10F+3 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 8D-1 0.00000
|
|
157 8D+2 0.00000 0.00001
|
|
158 8D-2 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
160 9D+1 0.00000 -0.00001 0.00000 -0.00001 0.00004
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00001 0.00000 -0.00001 -0.00002
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 162 163 164 165
|
|
161 9D-1 0.00000
|
|
162 9D+2 0.00000 0.00003
|
|
163 9D-2 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 10F-1 0.00000
|
|
167 10F+2 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 0.72023
|
|
2 2S 0.48805 0.50376
|
|
3 3S -0.01610 -0.06849 0.14808
|
|
4 4S -0.02612 -0.09614 0.25470 0.61220
|
|
5 5S -0.00608 -0.02451 0.08355 0.26369 0.18861
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 O 1S 0.00000 0.00000 0.00000 0.00002 0.00023
|
|
57 2S 0.00000 0.00000 0.00000 0.00010 0.00096
|
|
58 3S 0.00000 0.00000 -0.00005 -0.00081 -0.00390
|
|
59 4S 0.00002 0.00010 -0.00081 -0.00428 -0.01593
|
|
60 5S 0.00023 0.00096 -0.00390 -0.01593 -0.02054
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00028 0.00009
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY 0.00000 -0.00001 0.00013 0.00261 0.00067
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY -0.00012 -0.00050 0.00146 0.01184 0.00186
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY 0.00003 0.00018 -0.00161 0.00028 -0.00382
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00000 0.00002 0.00001
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 0.00000 0.00003 0.00017 0.00003
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 -0.00001 0.00009 0.00056 0.00016
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.00002 -0.00008 0.00026 0.00086 0.00016
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.00008 -0.00032 0.00100 0.00315 0.00105
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.00002 0.00008 0.00023 0.00003
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.00001 -0.00003 0.00013 0.00034 0.00004
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 -0.00001 0.00038 0.00251 -0.00049
|
|
112 2S -0.00021 -0.00096 0.00428 0.01462 -0.00502
|
|
113 3S -0.00005 -0.00015 0.00032 -0.00431 -0.02993
|
|
114 4S 0.00001 0.00005 -0.00015 -0.00176 -0.00378
|
|
115 5PX 0.00000 -0.00002 0.00020 0.00059 0.00007
|
|
116 5PY 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
117 5PZ 0.00000 -0.00001 0.00009 0.00029 0.00003
|
|
118 6PX -0.00006 -0.00030 0.00117 0.00259 0.00031
|
|
119 6PY 0.00000 0.00000 -0.00002 0.00000 -0.00008
|
|
120 6PZ -0.00003 -0.00013 0.00049 0.00111 0.00003
|
|
121 7PX -0.00006 -0.00024 0.00086 0.00124 0.00014
|
|
122 7PY 0.00000 0.00002 -0.00009 -0.00020 -0.00011
|
|
123 7PZ -0.00003 -0.00011 0.00039 0.00078 -0.00020
|
|
124 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 8D+1 0.00000 -0.00002 0.00010 0.00015 0.00001
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 -0.00001 0.00004 0.00006 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
129 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 9D+1 0.00000 -0.00003 0.00013 0.00010 -0.00003
|
|
131 9D-1 0.00000 0.00000 -0.00001 -0.00001 -0.00001
|
|
132 9D+2 -0.00001 -0.00006 0.00019 0.00023 0.00003
|
|
133 9D-2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
134 10F 0 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
135 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 -0.00002 0.00004 0.00003 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
141 4 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00011
|
|
142 2S 0.00000 0.00000 -0.00001 -0.00014 -0.00091
|
|
143 3S -0.00001 -0.00002 0.00015 0.00059 0.00128
|
|
144 4S -0.00002 -0.00009 0.00039 0.00126 0.00253
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
148 6PX 0.00000 0.00000 0.00000 -0.00002 -0.00003
|
|
149 6PY 0.00000 0.00000 0.00000 0.00004 0.00003
|
|
150 6PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004
|
|
151 7PX 0.00000 -0.00002 0.00010 0.00033 0.00073
|
|
152 7PY -0.00001 -0.00003 0.00010 0.00049 0.00076
|
|
153 7PZ 0.00000 0.00000 0.00002 0.00004 0.00004
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00002 0.00003
|
|
162 9D+2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00003 0.00004
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.05532
|
|
7 6PY 0.00000 0.03046
|
|
8 6PZ 0.00000 0.00000 0.06334
|
|
9 7PX 0.06607 0.00000 0.00000 0.18562
|
|
10 7PY 0.00000 0.03624 0.00000 0.00000 0.10144
|
|
11 7PZ 0.00000 0.00000 0.07546 0.00000 0.00000
|
|
12 8PX 0.03353 0.00000 0.00000 0.16419 0.00000
|
|
13 8PY 0.00000 0.01955 0.00000 0.00000 0.09539
|
|
14 8PZ 0.00000 0.00000 0.03895 0.00000 0.00000
|
|
15 9PX 0.00552 0.00000 0.00000 0.03634 0.00000
|
|
16 9PY 0.00000 0.00280 0.00000 0.00000 0.01836
|
|
17 9PZ 0.00000 0.00000 0.00714 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 2S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
59 4S 0.00000 0.00028 0.00000 0.00000 0.00261
|
|
60 5S 0.00000 0.00009 0.00000 0.00000 0.00067
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 -0.00005 0.00000
|
|
65 7PY 0.00000 0.00010 0.00000 0.00000 0.00319
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX -0.00008 0.00000 0.00000 -0.00075 0.00000
|
|
68 8PY 0.00000 0.00313 0.00000 0.00000 0.02266
|
|
69 8PZ 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
70 9PX -0.00038 0.00000 0.00000 -0.00274 0.00000
|
|
71 9PY 0.00000 0.00111 0.00000 0.00000 0.00707
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170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 4 H 1S 0.01009
|
|
142 2S 0.01899 0.07063
|
|
143 3S 0.01155 0.06435 0.10255
|
|
144 4S 0.00068 0.00459 0.01166 0.00279
|
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00015
|
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 6PX 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
149 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 7PX 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
152 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 147 148 149 150
|
|
146 5PY 0.00002
|
|
147 5PZ 0.00000 0.00009
|
|
148 6PX 0.00000 0.00000 0.00076
|
|
149 6PY 0.00005 0.00000 0.00000 0.00019
|
|
150 6PZ 0.00000 0.00015 0.00000 0.00000 0.00055
|
|
151 7PX 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
152 7PY 0.00001 0.00000 0.00000 0.00008 0.00000
|
|
153 7PZ 0.00000 0.00009 0.00000 0.00000 0.00058
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 152 153 154 155
|
|
151 7PX 0.00171
|
|
152 7PY 0.00000 0.00019
|
|
153 7PZ 0.00000 0.00000 0.00158
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00001
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 8D-1 0.00000
|
|
157 8D+2 0.00000 0.00001
|
|
158 8D-2 0.00000 0.00000 0.00001
|
|
159 9D 0 0.00000 0.00000 0.00000 0.00004
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
163 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 162 163 164 165
|
|
161 9D-1 0.00001
|
|
162 9D+2 0.00000 0.00006
|
|
163 9D-2 0.00000 0.00000 0.00001
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 10F-1 0.00000
|
|
167 10F+2 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
170 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.15953 0.57976 0.57976 0.00000
|
|
2 2S 0.80079 0.40040 0.40040 0.00000
|
|
3 3S 0.40779 0.20389 0.20389 0.00000
|
|
4 4S 1.02853 0.51426 0.51426 0.00000
|
|
5 5S 0.43169 0.21584 0.21584 0.00000
|
|
6 6PX 0.16614 0.08307 0.08307 0.00000
|
|
7 6PY 0.09473 0.04736 0.04736 0.00000
|
|
8 6PZ 0.18765 0.09383 0.09383 0.00000
|
|
9 7PX 0.49038 0.24519 0.24519 0.00000
|
|
10 7PY 0.29328 0.14664 0.14664 0.00000
|
|
11 7PZ 0.54222 0.27111 0.27111 0.00000
|
|
12 8PX 0.68590 0.34295 0.34295 0.00000
|
|
13 8PY 0.48108 0.24054 0.24054 0.00000
|
|
14 8PZ 0.74989 0.37494 0.37494 0.00000
|
|
15 9PX 0.26269 0.13134 0.13134 0.00000
|
|
16 9PY 0.13810 0.06905 0.06905 0.00000
|
|
17 9PZ 0.31934 0.15967 0.15967 0.00000
|
|
18 10D 0 0.00007 0.00004 0.00004 0.00000
|
|
19 10D+1 0.00020 0.00010 0.00010 0.00000
|
|
20 10D-1 0.00005 0.00003 0.00003 0.00000
|
|
21 10D+2 0.00028 0.00014 0.00014 0.00000
|
|
22 10D-2 0.00005 0.00002 0.00002 0.00000
|
|
23 11D 0 0.00132 0.00066 0.00066 0.00000
|
|
24 11D+1 0.00243 0.00121 0.00121 0.00000
|
|
25 11D-1 0.00121 0.00061 0.00061 0.00000
|
|
26 11D+2 0.00481 0.00240 0.00240 0.00000
|
|
27 11D-2 0.00113 0.00057 0.00057 0.00000
|
|
28 12D 0 0.00385 0.00192 0.00192 0.00000
|
|
29 12D+1 0.00496 0.00248 0.00248 0.00000
|
|
30 12D-1 0.00477 0.00239 0.00239 0.00000
|
|
31 12D+2 0.01222 0.00611 0.00611 0.00000
|
|
32 12D-2 0.00312 0.00156 0.00156 0.00000
|
|
33 13F 0 0.00003 0.00002 0.00002 0.00000
|
|
34 13F+1 0.00002 0.00001 0.00001 0.00000
|
|
35 13F-1 0.00004 0.00002 0.00002 0.00000
|
|
36 13F+2 0.00005 0.00003 0.00003 0.00000
|
|
37 13F-2 0.00001 0.00001 0.00001 0.00000
|
|
38 13F+3 0.00002 0.00001 0.00001 0.00000
|
|
39 13F-3 0.00005 0.00002 0.00002 0.00000
|
|
40 14F 0 0.00058 0.00029 0.00029 0.00000
|
|
41 14F+1 0.00017 0.00008 0.00008 0.00000
|
|
42 14F-1 0.00092 0.00046 0.00046 0.00000
|
|
43 14F+2 0.00073 0.00037 0.00037 0.00000
|
|
44 14F-2 0.00004 0.00002 0.00002 0.00000
|
|
45 14F+3 0.00074 0.00037 0.00037 0.00000
|
|
46 14F-3 0.00128 0.00064 0.00064 0.00000
|
|
47 15G 0 0.00002 0.00001 0.00001 0.00000
|
|
48 15G+1 0.00001 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00003 0.00001 0.00001 0.00000
|
|
50 15G+2 0.00004 0.00002 0.00002 0.00000
|
|
51 15G-2 0.00001 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00001 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00003 0.00001 0.00001 0.00000
|
|
54 15G+4 0.00006 0.00003 0.00003 0.00000
|
|
55 15G-4 0.00004 0.00002 0.00002 0.00000
|
|
56 2 O 1S 1.15953 0.57976 0.57976 0.00000
|
|
57 2S 0.80079 0.40040 0.40040 0.00000
|
|
58 3S 0.40779 0.20389 0.20389 0.00000
|
|
59 4S 1.02853 0.51426 0.51426 0.00000
|
|
60 5S 0.43169 0.21584 0.21584 0.00000
|
|
61 6PX 0.16614 0.08307 0.08307 0.00000
|
|
62 6PY 0.09473 0.04736 0.04736 0.00000
|
|
63 6PZ 0.18765 0.09383 0.09383 0.00000
|
|
64 7PX 0.49038 0.24519 0.24519 0.00000
|
|
65 7PY 0.29328 0.14664 0.14664 0.00000
|
|
66 7PZ 0.54222 0.27111 0.27111 0.00000
|
|
67 8PX 0.68590 0.34295 0.34295 0.00000
|
|
68 8PY 0.48108 0.24054 0.24054 0.00000
|
|
69 8PZ 0.74989 0.37494 0.37494 0.00000
|
|
70 9PX 0.26269 0.13134 0.13134 0.00000
|
|
71 9PY 0.13810 0.06905 0.06905 0.00000
|
|
72 9PZ 0.31934 0.15967 0.15967 0.00000
|
|
73 10D 0 0.00007 0.00004 0.00004 0.00000
|
|
74 10D+1 0.00020 0.00010 0.00010 0.00000
|
|
75 10D-1 0.00005 0.00003 0.00003 0.00000
|
|
76 10D+2 0.00028 0.00014 0.00014 0.00000
|
|
77 10D-2 0.00005 0.00002 0.00002 0.00000
|
|
78 11D 0 0.00132 0.00066 0.00066 0.00000
|
|
79 11D+1 0.00243 0.00121 0.00121 0.00000
|
|
80 11D-1 0.00121 0.00061 0.00061 0.00000
|
|
81 11D+2 0.00481 0.00240 0.00240 0.00000
|
|
82 11D-2 0.00113 0.00057 0.00057 0.00000
|
|
83 12D 0 0.00385 0.00192 0.00192 0.00000
|
|
84 12D+1 0.00496 0.00248 0.00248 0.00000
|
|
85 12D-1 0.00477 0.00239 0.00239 0.00000
|
|
86 12D+2 0.01222 0.00611 0.00611 0.00000
|
|
87 12D-2 0.00312 0.00156 0.00156 0.00000
|
|
88 13F 0 0.00003 0.00002 0.00002 0.00000
|
|
89 13F+1 0.00002 0.00001 0.00001 0.00000
|
|
90 13F-1 0.00004 0.00002 0.00002 0.00000
|
|
91 13F+2 0.00005 0.00003 0.00003 0.00000
|
|
92 13F-2 0.00001 0.00001 0.00001 0.00000
|
|
93 13F+3 0.00002 0.00001 0.00001 0.00000
|
|
94 13F-3 0.00005 0.00002 0.00002 0.00000
|
|
95 14F 0 0.00058 0.00029 0.00029 0.00000
|
|
96 14F+1 0.00017 0.00008 0.00008 0.00000
|
|
97 14F-1 0.00092 0.00046 0.00046 0.00000
|
|
98 14F+2 0.00073 0.00037 0.00037 0.00000
|
|
99 14F-2 0.00004 0.00002 0.00002 0.00000
|
|
100 14F+3 0.00074 0.00037 0.00037 0.00000
|
|
101 14F-3 0.00128 0.00064 0.00064 0.00000
|
|
102 15G 0 0.00002 0.00001 0.00001 0.00000
|
|
103 15G+1 0.00001 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00003 0.00001 0.00001 0.00000
|
|
105 15G+2 0.00004 0.00002 0.00002 0.00000
|
|
106 15G-2 0.00001 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00001 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00003 0.00001 0.00001 0.00000
|
|
109 15G+4 0.00006 0.00003 0.00003 0.00000
|
|
110 15G-4 0.00004 0.00002 0.00002 0.00000
|
|
111 3 H 1S 0.06523 0.03261 0.03261 0.00000
|
|
112 2S 0.28632 0.14316 0.14316 0.00000
|
|
113 3S 0.26155 0.13077 0.13077 0.00000
|
|
114 4S 0.01764 0.00882 0.00882 0.00000
|
|
115 5PX 0.00337 0.00168 0.00168 0.00000
|
|
116 5PY 0.00063 0.00031 0.00031 0.00000
|
|
117 5PZ 0.00209 0.00104 0.00104 0.00000
|
|
118 6PX 0.01313 0.00657 0.00657 0.00000
|
|
119 6PY 0.00486 0.00243 0.00243 0.00000
|
|
120 6PZ 0.01049 0.00525 0.00525 0.00000
|
|
121 7PX 0.01050 0.00525 0.00525 0.00000
|
|
122 7PY 0.00624 0.00312 0.00312 0.00000
|
|
123 7PZ 0.02185 0.01092 0.01092 0.00000
|
|
124 8D 0 0.00035 0.00018 0.00018 0.00000
|
|
125 8D+1 0.00075 0.00037 0.00037 0.00000
|
|
126 8D-1 0.00013 0.00007 0.00007 0.00000
|
|
127 8D+2 0.00048 0.00024 0.00024 0.00000
|
|
128 8D-2 0.00029 0.00015 0.00015 0.00000
|
|
129 9D 0 0.00308 0.00154 0.00154 0.00000
|
|
130 9D+1 0.00146 0.00073 0.00073 0.00000
|
|
131 9D-1 0.00044 0.00022 0.00022 0.00000
|
|
132 9D+2 0.00256 0.00128 0.00128 0.00000
|
|
133 9D-2 0.00039 0.00019 0.00019 0.00000
|
|
134 10F 0 0.00007 0.00003 0.00003 0.00000
|
|
135 10F+1 0.00046 0.00023 0.00023 0.00000
|
|
136 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
137 10F+2 0.00017 0.00009 0.00009 0.00000
|
|
138 10F-2 0.00007 0.00004 0.00004 0.00000
|
|
139 10F+3 0.00018 0.00009 0.00009 0.00000
|
|
140 10F-3 0.00007 0.00003 0.00003 0.00000
|
|
141 4 H 1S 0.06523 0.03261 0.03261 0.00000
|
|
142 2S 0.28632 0.14316 0.14316 0.00000
|
|
143 3S 0.26155 0.13077 0.13077 0.00000
|
|
144 4S 0.01764 0.00882 0.00882 0.00000
|
|
145 5PX 0.00337 0.00168 0.00168 0.00000
|
|
146 5PY 0.00063 0.00031 0.00031 0.00000
|
|
147 5PZ 0.00209 0.00104 0.00104 0.00000
|
|
148 6PX 0.01313 0.00657 0.00657 0.00000
|
|
149 6PY 0.00486 0.00243 0.00243 0.00000
|
|
150 6PZ 0.01049 0.00525 0.00525 0.00000
|
|
151 7PX 0.01050 0.00525 0.00525 0.00000
|
|
152 7PY 0.00624 0.00312 0.00312 0.00000
|
|
153 7PZ 0.02185 0.01092 0.01092 0.00000
|
|
154 8D 0 0.00035 0.00018 0.00018 0.00000
|
|
155 8D+1 0.00075 0.00037 0.00037 0.00000
|
|
156 8D-1 0.00013 0.00007 0.00007 0.00000
|
|
157 8D+2 0.00048 0.00024 0.00024 0.00000
|
|
158 8D-2 0.00029 0.00015 0.00015 0.00000
|
|
159 9D 0 0.00308 0.00154 0.00154 0.00000
|
|
160 9D+1 0.00146 0.00073 0.00073 0.00000
|
|
161 9D-1 0.00044 0.00022 0.00022 0.00000
|
|
162 9D+2 0.00256 0.00128 0.00128 0.00000
|
|
163 9D-2 0.00039 0.00019 0.00019 0.00000
|
|
164 10F 0 0.00007 0.00003 0.00003 0.00000
|
|
165 10F+1 0.00046 0.00023 0.00023 0.00000
|
|
166 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
167 10F+2 0.00017 0.00009 0.00009 0.00000
|
|
168 10F-2 0.00007 0.00004 0.00004 0.00000
|
|
169 10F+3 0.00018 0.00009 0.00009 0.00000
|
|
170 10F-3 0.00007 0.00003 0.00003 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 O 7.895544 0.092545 0.335418 -0.038394
|
|
2 O 0.092545 7.895544 -0.038394 0.335418
|
|
3 H 0.335418 -0.038394 0.419159 -0.001296
|
|
4 H -0.038394 0.335418 -0.001296 0.419159
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 O 0.000000 0.000000 0.000000 0.000000
|
|
2 O 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.285113 0.000000
|
|
2 O -0.285113 0.000000
|
|
3 H 0.285113 0.000000
|
|
4 H 0.285113 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O 0.000000 0.000000
|
|
2 O 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 65.8594
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 1.9025 Tot= 1.9025
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -9.4248 YY= -11.3479 ZZ= -11.5027
|
|
XY= 3.0408 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.3336 YY= -0.5894 ZZ= -0.7442
|
|
XY= 3.0408 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1637 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 1.5993 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 2.0428 XYZ= 1.7752
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.7194 YYYY= -44.5391 ZZZZ= -10.3889 XXXY= 0.4571
|
|
XXXZ= 0.0000 YYYX= 1.2631 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.1494 XXZZ= -2.9598 YYZZ= -9.6478
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1635
|
|
N-N= 3.690322761405D+01 E-N=-4.321933175530D+02 KE= 1.506485681641D+02
|
|
Symmetry A KE= 7.707192277749D+01
|
|
Symmetry B KE= 7.357664538664D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.627946 29.207331
|
|
2 O -20.627651 29.210177
|
|
3 O -1.475620 2.575271
|
|
4 O -1.211680 2.910452
|
|
5 O -0.714174 1.979646
|
|
6 O -0.709670 2.075925
|
|
7 O -0.609716 2.268685
|
|
8 O -0.516838 2.505028
|
|
9 O -0.485948 2.591768
|
|
10 V 0.122750 0.484070
|
|
11 V 0.134206 0.661865
|
|
12 V 0.258621 2.318164
|
|
13 V 0.448938 0.869319
|
|
14 V 0.465976 0.855560
|
|
15 V 0.474459 1.182344
|
|
16 V 0.497427 1.672897
|
|
17 V 0.572008 1.330323
|
|
18 V 0.606158 1.310006
|
|
19 V 0.622714 1.558317
|
|
20 V 0.628942 0.965795
|
|
21 V 0.651202 1.104921
|
|
22 V 0.696231 0.935375
|
|
23 V 0.765353 1.077182
|
|
24 V 0.773907 0.965902
|
|
25 V 0.935631 1.557189
|
|
26 V 0.971944 1.628799
|
|
27 V 1.152206 1.997087
|
|
28 V 1.165652 2.011004
|
|
29 V 1.291341 1.771887
|
|
30 V 1.326488 1.855136
|
|
31 V 1.447171 1.826786
|
|
32 V 1.463970 1.823212
|
|
33 V 1.465756 1.859213
|
|
34 V 1.510551 1.884089
|
|
35 V 1.661593 2.193296
|
|
36 V 1.663341 2.556748
|
|
37 V 1.730220 2.122282
|
|
38 V 1.763251 2.160329
|
|
39 V 1.885069 2.797408
|
|
40 V 1.957399 2.659748
|
|
41 V 2.137722 2.665815
|
|
42 V 2.199492 2.503267
|
|
43 V 2.319789 2.746311
|
|
44 V 2.323139 2.724265
|
|
45 V 2.366345 2.880011
|
|
46 V 2.464742 3.076007
|
|
47 V 2.542771 2.985546
|
|
48 V 2.554133 3.890484
|
|
49 V 2.592886 3.802216
|
|
50 V 2.609302 3.744128
|
|
51 V 2.666020 3.548318
|
|
52 V 2.749296 3.539983
|
|
53 V 2.778309 3.643718
|
|
54 V 2.839751 3.302931
|
|
55 V 2.923452 4.223008
|
|
56 V 3.012134 3.820929
|
|
57 V 3.086017 4.420511
|
|
58 V 3.130291 4.469412
|
|
59 V 3.231631 4.750252
|
|
60 V 3.329292 4.216169
|
|
61 V 3.394014 4.397424
|
|
62 V 3.459732 4.645104
|
|
63 V 3.476027 4.243820
|
|
64 V 3.547207 4.715975
|
|
65 V 3.604675 4.648202
|
|
66 V 3.755409 5.151439
|
|
67 V 3.760646 5.846523
|
|
68 V 3.909028 5.770893
|
|
69 V 4.025535 4.757630
|
|
70 V 4.164512 5.288163
|
|
71 V 4.204257 5.133534
|
|
72 V 4.239954 4.916491
|
|
73 V 4.283417 5.375671
|
|
74 V 4.334698 5.908791
|
|
75 V 4.396009 5.424369
|
|
76 V 4.480797 5.715986
|
|
77 V 4.576055 5.763544
|
|
78 V 4.639300 5.717046
|
|
79 V 4.742243 5.610382
|
|
80 V 4.783788 5.706149
|
|
81 V 4.828780 5.936981
|
|
82 V 4.848649 5.833103
|
|
83 V 4.870721 5.704101
|
|
84 V 4.971418 5.631123
|
|
85 V 5.205369 6.214478
|
|
86 V 5.360228 6.694631
|
|
87 V 5.414753 6.671550
|
|
88 V 6.108716 6.450215
|
|
89 V 6.115160 6.805297
|
|
90 V 6.151395 6.795328
|
|
91 V 6.174555 6.661694
|
|
92 V 6.394558 8.369087
|
|
93 V 6.799658 7.246241
|
|
94 V 6.825598 7.268544
|
|
95 V 6.978114 7.485316
|
|
96 V 7.025663 7.543817
|
|
97 V 7.332655 8.278374
|
|
98 V 7.399212 8.344521
|
|
99 V 7.401088 8.746122
|
|
100 V 7.427716 8.502593
|
|
101 V 7.431306 8.328368
|
|
102 V 7.588215 9.280889
|
|
103 V 7.956536 8.592918
|
|
104 V 8.053923 8.664035
|
|
105 V 8.072508 8.760987
|
|
106 V 8.110145 9.269015
|
|
107 V 8.171583 9.223161
|
|
108 V 8.179260 8.954646
|
|
109 V 8.244137 9.808573
|
|
110 V 8.253735 8.989356
|
|
111 V 8.331428 9.201576
|
|
112 V 8.466895 9.750009
|
|
113 V 8.784467 9.989249
|
|
114 V 8.807891 10.072225
|
|
115 V 8.808776 9.943241
|
|
116 V 8.872191 9.868145
|
|
117 V 8.874352 9.988314
|
|
118 V 8.949212 9.912992
|
|
119 V 9.056600 10.042115
|
|
120 V 9.103374 10.083908
|
|
121 V 9.300537 10.336646
|
|
122 V 9.470797 10.538593
|
|
123 V 9.567968 10.913521
|
|
124 V 9.883715 13.264077
|
|
125 V 9.901674 13.293036
|
|
126 V 10.016558 11.683380
|
|
127 V 10.080722 12.993860
|
|
128 V 10.204246 12.752150
|
|
129 V 10.523207 16.743421
|
|
130 V 10.545274 13.678385
|
|
131 V 10.614313 12.163498
|
|
132 V 10.673781 15.654400
|
|
133 V 10.708382 12.676685
|
|
134 V 10.945094 12.649463
|
|
135 V 11.006577 16.862082
|
|
136 V 11.244708 13.604698
|
|
137 V 11.259616 15.824381
|
|
138 V 11.339939 14.875312
|
|
139 V 11.386186 13.965474
|
|
140 V 11.413415 14.596873
|
|
141 V 11.597023 13.863268
|
|
142 V 11.668480 13.959127
|
|
143 V 11.679490 14.190622
|
|
144 V 11.734685 15.527477
|
|
145 V 11.748392 14.392963
|
|
146 V 11.813503 14.516325
|
|
147 V 11.895436 14.069851
|
|
148 V 11.934757 14.002971
|
|
149 V 11.977432 14.466071
|
|
150 V 12.242219 14.960681
|
|
151 V 12.310243 15.137369
|
|
152 V 12.324638 15.219303
|
|
153 V 12.390879 14.908764
|
|
154 V 12.540014 16.290824
|
|
155 V 12.549340 15.218315
|
|
156 V 12.650254 15.597708
|
|
157 V 13.127794 16.388337
|
|
158 V 13.140849 16.672284
|
|
159 V 13.459657 17.304138
|
|
160 V 13.757090 17.876377
|
|
161 V 14.057680 18.875496
|
|
162 V 14.341937 17.527981
|
|
163 V 14.357614 17.489948
|
|
164 V 14.390013 17.609925
|
|
165 V 14.428898 17.516385
|
|
166 V 15.183681 19.620275
|
|
167 V 16.509193 21.156684
|
|
168 V 16.580580 21.118682
|
|
169 V 42.531291 102.057666
|
|
170 V 44.462876 104.497897
|
|
Total kinetic energy from orbitals= 1.506485681641D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 07:24:25 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H2O2\LOOS\30-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0.
|
|
9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\\
|
|
Version=ES64L-G09RevD.01\State=1-A\HF=-150.8483904\MP2=-151.3843989\MP
|
|
3=-151.3838346\PUHF=-150.8483904\PMP2-0=-151.3843989\MP4SDQ=-151.38828
|
|
96\CCSD=-151.3871259\CCSD(T)=-151.408152\RMSD=2.711e-09\PG=C02 [X(H2O2
|
|
)]\\@
|
|
|
|
|
|
Change starts when someone sees the next step.
|
|
-- William Drayton
|
|
Job cpu time: 0 days 0 hours 18 minutes 0.8 seconds.
|
|
File lengths (MBytes): RWF= 1130 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 07:24:25 2019.
|