15323 lines
1.0 MiB
15323 lines
1.0 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=CH3Cl.inp
|
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Output=CH3Cl.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118987.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118988.
|
|
|
|
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.
|
|
|
|
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,
|
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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|
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******************************************
|
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
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4-Apr-2019
|
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******************************************
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%nproc=24
|
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Will use up to 24 processors via shared memory.
|
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%mem=100GB
|
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-----------------------------------------
|
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
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-----------------------------------------
|
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1/38=1/1;
|
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
|
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5/5=2,38=5/2;
|
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8/5=-1,6=4,9=120000,10=1/1,4;
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|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
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|
Leave Link 1 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
|
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G2
|
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--
|
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Symbolic Z-matrix:
|
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Charge = 0 Multiplicity = 1
|
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C
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Cl 1 CCl
|
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H 1 CH 2 HCCl
|
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H 1 CH 2 HCCl 3 120. 0
|
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H 1 CH 2 HCCl 3 240. 0
|
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Variables:
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CCl 1.79886
|
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CH 1.08881
|
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HCCl 108.3078
|
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|
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
|
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
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Atom 1 2 3 4 5
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IAtWgt= 12 35 1 1 1
|
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AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
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NucSpn= 0 3 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
|
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NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 1.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
|
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 17 0 0.000000 0.000000 1.798856
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3 1 0 1.033698 0.000000 -0.342019
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4 1 0 -0.516849 -0.895209 -0.342019
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5 1 0 -0.516849 0.895209 -0.342019
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---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4 5
|
|
1 C 0.000000
|
|
2 Cl 1.798856 0.000000
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3 H 1.088811 2.377369 0.000000
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|
4 H 1.088811 2.377369 1.790418 0.000000
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5 H 1.088811 2.377369 1.790418 1.790418 0.000000
|
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Stoichiometry CH3Cl
|
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Framework group C3V[C3(CCl),3SGV(H)]
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Deg. of freedom 3
|
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Full point group C3V NOp 6
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup CS NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 -1.136712
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2 17 0 0.000000 0.000000 0.662145
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|
3 1 0 0.000000 1.033698 -1.478731
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|
4 1 0 0.895209 -0.516849 -1.478731
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|
5 1 0 -0.895209 -0.516849 -1.478731
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|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
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Leave Link 202 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 0.3
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVTZ (5D, 7F)
|
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 16 primitive shells out of 127 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
|
|
0.8236000000D+04 0.5419783203D-03
|
|
0.1235000000D+04 0.4192873817D-02
|
|
0.2808000000D+03 0.2152216205D-01
|
|
0.7927000000D+02 0.8353432195D-01
|
|
0.2559000000D+02 0.2395828457D+00
|
|
0.8997000000D+01 0.4428528419D+00
|
|
0.3319000000D+01 0.3517995618D+00
|
|
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472
|
|
0.2808000000D+03 -0.5949224937D-04
|
|
0.7927000000D+02 -0.1148158310D-02
|
|
0.2559000000D+02 -0.1001913745D-01
|
|
0.8997000000D+01 -0.6121949230D-01
|
|
0.3319000000D+01 -0.1732698541D+00
|
|
0.3643000000D+00 0.1072915192D+01
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472
|
|
0.9059000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1285000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.148073696472
|
|
0.4402000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1871000000D+02 0.3942638716D-01
|
|
0.4133000000D+01 0.2440889849D+00
|
|
0.1200000000D+01 0.8154920089D+00
|
|
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 -2.148073696472
|
|
0.3827000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1209000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 -2.148073696472
|
|
0.3569000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1097000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 -2.148073696472
|
|
0.3180000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1000000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 -2.148073696472
|
|
0.7610000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 -2.148073696472
|
|
0.2680000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 15 S 11 bf 47 - 47 0.000000000000 0.000000000000 1.251272403095
|
|
0.4561000000D+06 0.4932294768D-04
|
|
0.6833000000D+05 0.3832079673D-03
|
|
0.1555000000D+05 0.2009478156D-02
|
|
0.4405000000D+04 0.8389501239D-02
|
|
0.1439000000D+04 0.2948439505D-01
|
|
0.5204000000D+03 0.8787599479D-01
|
|
0.2031000000D+03 0.2115897588D+00
|
|
0.8396000000D+02 0.3656115543D+00
|
|
0.3620000000D+02 0.3412463497D+00
|
|
0.1583000000D+02 0.1021625703D+00
|
|
0.6334000000D+01 0.2142499488D-02
|
|
Atom Cl2 Shell 16 S 9 bf 48 - 48 0.000000000000 0.000000000000 1.251272403095
|
|
0.4405000000D+04 -0.2217479249D-05
|
|
0.1439000000D+04 -0.1711897081D-03
|
|
0.5204000000D+03 -0.1279228461D-02
|
|
0.2031000000D+03 -0.9329562653D-02
|
|
0.8396000000D+02 -0.3989100624D-01
|
|
0.3620000000D+02 -0.1055360847D+00
|
|
0.1583000000D+02 0.9362024461D-02
|
|
0.6334000000D+01 0.5105111402D+00
|
|
0.2694000000D+01 0.5731507365D+00
|
|
Atom Cl2 Shell 17 S 8 bf 49 - 49 0.000000000000 0.000000000000 1.251272403095
|
|
0.1439000000D+04 0.4039492452D-05
|
|
0.2031000000D+03 0.2124817652D-03
|
|
0.8396000000D+02 0.8594844525D-03
|
|
0.3620000000D+02 0.4632481592D-02
|
|
0.1583000000D+02 0.4473434898D-03
|
|
0.6334000000D+01 -0.7384382448D-01
|
|
0.2694000000D+01 -0.3622719942D+00
|
|
0.4313000000D+00 0.1166203372D+01
|
|
Atom Cl2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 1.251272403095
|
|
0.9768000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 1.251272403095
|
|
0.1625000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 20 S 1 bf 52 - 52 0.000000000000 0.000000000000 1.251272403095
|
|
0.5910000000D-01 0.1000000000D+01
|
|
Atom Cl2 Shell 21 P 6 bf 53 - 55 0.000000000000 0.000000000000 1.251272403095
|
|
0.6633000000D+03 0.2472064025D-02
|
|
0.1568000000D+03 0.1975502338D-01
|
|
0.4998000000D+02 0.9099173548D-01
|
|
0.1842000000D+02 0.2631878341D+00
|
|
0.7240000000D+01 0.4490780732D+00
|
|
0.2922000000D+01 0.3601830723D+00
|
|
Atom Cl2 Shell 22 P 6 bf 56 - 58 0.000000000000 0.000000000000 1.251272403095
|
|
0.1568000000D+03 0.3034278089D-04
|
|
0.4998000000D+02 -0.1224758259D-02
|
|
0.1842000000D+02 -0.6014297716D-02
|
|
0.7240000000D+01 -0.2764013227D-01
|
|
0.2922000000D+01 0.4351056122D-03
|
|
0.3818000000D+00 0.1003072725D+01
|
|
Atom Cl2 Shell 23 P 1 bf 59 - 61 0.000000000000 0.000000000000 1.251272403095
|
|
0.1022000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 24 P 1 bf 62 - 64 0.000000000000 0.000000000000 1.251272403095
|
|
0.1301000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 25 P 1 bf 65 - 67 0.000000000000 0.000000000000 1.251272403095
|
|
0.4190000000D-01 0.1000000000D+01
|
|
Atom Cl2 Shell 26 D 1 bf 68 - 72 0.000000000000 0.000000000000 1.251272403095
|
|
0.1046000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 27 D 1 bf 73 - 77 0.000000000000 0.000000000000 1.251272403095
|
|
0.3440000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 28 D 1 bf 78 - 82 0.000000000000 0.000000000000 1.251272403095
|
|
0.1350000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 29 F 1 bf 83 - 89 0.000000000000 0.000000000000 1.251272403095
|
|
0.7060000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 30 F 1 bf 90 - 96 0.000000000000 0.000000000000 1.251272403095
|
|
0.3120000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 31 S 3 bf 97 - 97 0.000000000000 1.953407058067 -2.794396224594
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H3 Shell 32 S 1 bf 98 - 98 0.000000000000 1.953407058067 -2.794396224594
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 S 1 bf 99 - 99 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 34 S 1 bf 100 - 100 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 35 P 1 bf 101 - 103 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 36 P 1 bf 104 - 106 0.000000000000 1.953407058067 -2.794396224594
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 37 P 1 bf 107 - 109 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 38 D 1 bf 110 - 114 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 D 1 bf 115 - 119 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 40 S 3 bf 120 - 120 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H4 Shell 41 S 1 bf 121 - 121 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 42 S 1 bf 122 - 122 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 43 S 1 bf 123 - 123 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 44 P 1 bf 124 - 126 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 45 P 1 bf 127 - 129 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 46 P 1 bf 130 - 132 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 47 D 1 bf 133 - 137 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 48 D 1 bf 138 - 142 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 49 S 3 bf 143 - 143 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H5 Shell 50 S 1 bf 144 - 144 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 51 S 1 bf 145 - 145 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 52 S 1 bf 146 - 146 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 53 P 1 bf 147 - 149 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 54 P 1 bf 150 - 152 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 55 P 1 bf 153 - 155 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 56 D 1 bf 156 - 160 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 57 D 1 bf 161 - 165 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2470000000D+00 0.1000000000D+01
|
|
There are 120 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 69 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 102 symmetry adapted basis functions of A' symmetry.
|
|
There are 63 symmetry adapted basis functions of A" symmetry.
|
|
165 basis functions, 267 primitive gaussians, 189 cartesian basis functions
|
|
13 alpha electrons 13 beta electrons
|
|
nuclear repulsion energy 50.9927639643 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 165 RedAO= T EigKep= 8.73D-05 NBF= 102 63
|
|
NBsUse= 165 1.00D-06 EigRej= -1.00D+00 NBFU= 102 63
|
|
Leave Link 302 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 5.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 22:25:56 2019, MaxMem= 13421772800 cpu: 0.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -498.809993677861
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A1) (E) (E)
|
|
Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1)
|
|
(A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2)
|
|
(A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (E)
|
|
(E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E)
|
|
(A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1)
|
|
(E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Thu Apr 4 22:25:57 2019, MaxMem= 13421772800 cpu: 7.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=141379791.
|
|
IVT= 132069 IEndB= 132069 NGot= 13421772800 MDV= 13327465941
|
|
LenX= 13327465941 LenY= 13327429779
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -499.048354986059
|
|
DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -499.048354986059 IErMin= 1 ErrMin= 3.06D-02
|
|
ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-01 BMatP= 2.53D-01
|
|
IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.571 Goal= None Shift= 0.000
|
|
GapD= 0.571 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.95D-03 MaxDP=7.28D-02 OVMax= 1.36D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -499.131394621640 Delta-E= -0.083039635580 Rises=F Damp=F
|
|
DIIS: error= 1.13D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -499.131394621640 IErMin= 2 ErrMin= 1.13D-02
|
|
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-02 BMatP= 2.53D-01
|
|
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
|
|
Coeff-Com: 0.135D+00 0.865D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.120D+00 0.880D+00
|
|
Gap= 0.490 Goal= None Shift= 0.000
|
|
RMSDP=7.59D-04 MaxDP=2.60D-02 DE=-8.30D-02 OVMax= 5.19D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -499.146361091826 Delta-E= -0.014966470187 Rises=F Damp=F
|
|
DIIS: error= 4.20D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -499.146361091826 IErMin= 3 ErrMin= 4.20D-03
|
|
ErrMax= 4.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-03 BMatP= 1.92D-02
|
|
IDIUse=3 WtCom= 9.58D-01 WtEn= 4.20D-02
|
|
Coeff-Com: -0.170D-01 0.226D+00 0.791D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.163D-01 0.217D+00 0.799D+00
|
|
Gap= 0.466 Goal= None Shift= 0.000
|
|
RMSDP=2.05D-04 MaxDP=8.11D-03 DE=-1.50D-02 OVMax= 1.90D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -499.148556169952 Delta-E= -0.002195078126 Rises=F Damp=F
|
|
DIIS: error= 4.53D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -499.148556169952 IErMin= 4 ErrMin= 4.53D-04
|
|
ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-05 BMatP= 2.20D-03
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.53D-03
|
|
Coeff-Com: -0.160D-02-0.267D-01 0.852D-02 0.102D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.160D-02-0.266D-01 0.848D-02 0.102D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=2.88D-05 MaxDP=9.72D-04 DE=-2.20D-03 OVMax= 2.45D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -499.148596200996 Delta-E= -0.000040031044 Rises=F Damp=F
|
|
DIIS: error= 9.98D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -499.148596200996 IErMin= 5 ErrMin= 9.98D-05
|
|
ErrMax= 9.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 2.80D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.110D-02-0.149D-01-0.492D-01-0.817D-01 0.114D+01
|
|
Coeff: 0.110D-02-0.149D-01-0.492D-01-0.817D-01 0.114D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=1.11D-05 MaxDP=3.67D-04 DE=-4.00D-05 OVMax= 1.09D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -499.148600201856 Delta-E= -0.000004000860 Rises=F Damp=F
|
|
DIIS: error= 2.23D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -499.148600201856 IErMin= 6 ErrMin= 2.23D-05
|
|
ErrMax= 2.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-08 BMatP= 1.65D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.991D-04 0.343D-02 0.841D-02-0.258D-01-0.206D+00 0.122D+01
|
|
Coeff: -0.991D-04 0.343D-02 0.841D-02-0.258D-01-0.206D+00 0.122D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=3.84D-06 MaxDP=1.19D-04 DE=-4.00D-06 OVMax= 3.24D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -499.148600451104 Delta-E= -0.000000249247 Rises=F Damp=F
|
|
DIIS: error= 6.73D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -499.148600451104 IErMin= 7 ErrMin= 6.73D-06
|
|
ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-09 BMatP= 7.63D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.209D-04 0.448D-03 0.170D-02 0.539D-02-0.523D-01-0.474D-01
|
|
Coeff-Com: 0.109D+01
|
|
Coeff: -0.209D-04 0.448D-03 0.170D-02 0.539D-02-0.523D-01-0.474D-01
|
|
Coeff: 0.109D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=1.19D-06 MaxDP=3.90D-05 DE=-2.49D-07 OVMax= 8.16D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -499.148600472589 Delta-E= -0.000000021485 Rises=F Damp=F
|
|
DIIS: error= 2.50D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -499.148600472589 IErMin= 8 ErrMin= 2.50D-06
|
|
ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.39D-10 BMatP= 7.44D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.126D-04-0.251D-03-0.308D-03 0.421D-02 0.153D-01-0.149D+00
|
|
Coeff-Com: -0.115D-01 0.114D+01
|
|
Coeff: -0.126D-04-0.251D-03-0.308D-03 0.421D-02 0.153D-01-0.149D+00
|
|
Coeff: -0.115D-01 0.114D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
DSYEVD-2 returned Info= 95 IAlg= 4 N= 63 NDim= 165 NE2= 80772300 trying DSYEV.
|
|
RMSDP=5.02D-07 MaxDP=1.68D-05 DE=-2.15D-08 OVMax= 3.65D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -499.148600475220 Delta-E= -0.000000002631 Rises=F Damp=F
|
|
DIIS: error= 4.49D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -499.148600475220 IErMin= 9 ErrMin= 4.49D-07
|
|
ErrMax= 4.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 8.39D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.481D-05 0.670D-04 0.428D-04-0.192D-02-0.131D-02 0.477D-01
|
|
Coeff-Com: -0.492D-01-0.325D+00 0.133D+01
|
|
Coeff: 0.481D-05 0.670D-04 0.428D-04-0.192D-02-0.131D-02 0.477D-01
|
|
Coeff: -0.492D-01-0.325D+00 0.133D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=5.25D-08 MaxDP=1.59D-06 DE=-2.63D-09 OVMax= 6.01D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -499.148600475303 Delta-E= -0.000000000083 Rises=F Damp=F
|
|
DIIS: error= 4.55D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -499.148600475303 IErMin=10 ErrMin= 4.55D-08
|
|
ErrMax= 4.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 2.49D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.671D-06-0.515D-05 0.800D-05 0.235D-03-0.166D-03-0.486D-02
|
|
Coeff-Com: 0.701D-02 0.356D-01-0.234D+00 0.120D+01
|
|
Coeff: -0.671D-06-0.515D-05 0.800D-05 0.235D-03-0.166D-03-0.486D-02
|
|
Coeff: 0.701D-02 0.356D-01-0.234D+00 0.120D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=1.23D-08 MaxDP=4.80D-07 DE=-8.28D-11 OVMax= 5.03D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -499.148600475303 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 7.99D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -499.148600475303 IErMin=11 ErrMin= 7.99D-09
|
|
ErrMax= 7.99D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-15 BMatP= 3.03D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.122D-06 0.573D-06-0.219D-05-0.373D-04 0.381D-04 0.810D-03
|
|
Coeff-Com: -0.133D-02-0.581D-02 0.479D-01-0.337D+00 0.130D+01
|
|
Coeff: 0.122D-06 0.573D-06-0.219D-05-0.373D-04 0.381D-04 0.810D-03
|
|
Coeff: -0.133D-02-0.581D-02 0.479D-01-0.337D+00 0.130D+01
|
|
Gap= 0.464 Goal= None Shift= 0.000
|
|
RMSDP=2.06D-09 MaxDP=6.65D-08 DE= 1.14D-13 OVMax= 6.25D-08
|
|
|
|
SCF Done: E(ROHF) = -499.148600475 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.21D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.990297819462D+02 PE=-1.288500282190D+03 EE= 2.393291358043D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 22:26:00 2019, MaxMem= 13421772800 cpu: 79.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.98D-04
|
|
Largest core mixing into a valence orbital is 1.17D-04
|
|
Largest valence mixing into a core orbital is 3.98D-04
|
|
Largest core mixing into a valence orbital is 1.17D-04
|
|
Range of M.O.s used for correlation: 7 165
|
|
NBasis= 165 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 159 NOA= 7 NOB= 7 NVA= 152 NVB= 152
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.49904452D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.49904452D+02
|
|
|
|
Singles contribution to E2= -0.2673309290D-15
|
|
Leave Link 801 at Thu Apr 4 22:26:01 2019, MaxMem= 13421772800 cpu: 14.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13420845698
|
|
LASXX= 6828873 LTotXX= 6828873 LenRXX= 13809977
|
|
LTotAB= 6981104 MaxLAS= 15881397 LenRXY= 0
|
|
NonZer= 20638850 LenScr= 31457280 LnRSAI= 15881397
|
|
LnScr1= 24510464 LExtra= 0 Total= 85659118
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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= 13420845698
|
|
LASXX= 6828873 LTotXX= 6828873 LenRXX= 13208337
|
|
LTotAB= 6379464 MaxLAS= 15881397 LenRXY= 0
|
|
NonZer= 20037210 LenScr= 30408704 LnRSAI= 15881397
|
|
LnScr1= 24510464 LExtra= 0 Total= 84008902
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
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 = 0.1578737851D-01 E2= -0.4272392317D-01
|
|
alpha-beta T2 = 0.9708091279D-01 E2= -0.2950161636D+00
|
|
beta-beta T2 = 0.1578737851D-01 E2= -0.4272392317D-01
|
|
ANorm= 0.1062382073D+01
|
|
E2 = -0.3804640100D+00 EUMP2 = -0.49952906448530D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.49914860048D+03 E(PMP2)= -0.49952906449D+03
|
|
Leave Link 804 at Thu Apr 4 22:26:06 2019, MaxMem= 13421772800 cpu: 137.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=141249572.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 13695 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.39914607D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.0113082D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3706614510
|
|
E3= -0.29852809D-01 EROMP3= -0.49955891729D+03
|
|
E4(SDQ)= -0.65706387D-03 ROMP4(SDQ)= -0.49955957436D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.37040221 E(Corr)= -499.51900269
|
|
NORM(A)= 0.10586975D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3929318D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3797231884
|
|
DE(Corr)= -0.39980073 E(CORR)= -499.54840121 Delta=-2.94D-02
|
|
NORM(A)= 0.10616794D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3349227D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3962905604
|
|
DE(Corr)= -0.40238308 E(CORR)= -499.55098356 Delta=-2.58D-03
|
|
NORM(A)= 0.10682259D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.6607321D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4089794757
|
|
DE(Corr)= -0.40637327 E(CORR)= -499.55497374 Delta=-3.99D-03
|
|
NORM(A)= 0.10743105D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.8488714D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4105184359
|
|
DE(Corr)= -0.41002339 E(CORR)= -499.55862386 Delta=-3.65D-03
|
|
NORM(A)= 0.10751552D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.6726020D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4104185284
|
|
DE(Corr)= -0.41044092 E(CORR)= -499.55904139 Delta=-4.18D-04
|
|
NORM(A)= 0.10751209D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.4538051D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4104169131
|
|
DE(Corr)= -0.41041656 E(CORR)= -499.55901703 Delta= 2.44D-05
|
|
NORM(A)= 0.10751226D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.7845504D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4104177555
|
|
DE(Corr)= -0.41041861 E(CORR)= -499.55901908 Delta=-2.05D-06
|
|
NORM(A)= 0.10751218D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.9250992D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4104174244
|
|
DE(Corr)= -0.41041762 E(CORR)= -499.55901810 Delta= 9.87D-07
|
|
NORM(A)= 0.10751216D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3767763D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4104177734
|
|
DE(Corr)= -0.41041770 E(CORR)= -499.55901817 Delta=-7.83D-08
|
|
NORM(A)= 0.10751216D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.6596720D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4104176572
|
|
DE(Corr)= -0.41041767 E(CORR)= -499.55901815 Delta= 2.72D-08
|
|
NORM(A)= 0.10751216D+01
|
|
CI/CC converged in 11 iterations to DelEn= 2.72D-08 Conv= 1.00D-07 ErrA1= 9.66D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.49D-02
|
|
Time for triples= 22219.61 seconds.
|
|
T4(CCSD)= -0.16709721D-01
|
|
T5(CCSD)= 0.30143434D-03
|
|
CCSD(T)= -0.49957542643D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 22:44:27 2019, MaxMem= 13421772800 cpu: 25488.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A1) (E) (E)
|
|
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E)
|
|
(E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E)
|
|
(A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A2)
|
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
|
(A2) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1)
|
|
(E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A1) (A1) (A2) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E)
|
|
(E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -104.82635 -11.29388 -10.55036 -8.01723 -8.01541
|
|
Alpha occ. eigenvalues -- -8.01541 -1.12361 -0.91576 -0.61698 -0.61698
|
|
Alpha occ. eigenvalues -- -0.54214 -0.43600 -0.43600
|
|
Alpha virt. eigenvalues -- 0.02805 0.04616 0.04616 0.06523 0.11586
|
|
Alpha virt. eigenvalues -- 0.12648 0.12648 0.13310 0.14036 0.14036
|
|
Alpha virt. eigenvalues -- 0.19887 0.20699 0.20699 0.26300 0.27585
|
|
Alpha virt. eigenvalues -- 0.27585 0.30598 0.33169 0.33169 0.34315
|
|
Alpha virt. eigenvalues -- 0.34348 0.35472 0.35472 0.39087 0.42241
|
|
Alpha virt. eigenvalues -- 0.43730 0.43730 0.45270 0.45270 0.49353
|
|
Alpha virt. eigenvalues -- 0.49353 0.50790 0.50790 0.51126 0.66167
|
|
Alpha virt. eigenvalues -- 0.66167 0.71226 0.74080 0.78143 0.78143
|
|
Alpha virt. eigenvalues -- 0.79883 0.86181 0.86181 0.86851 0.89397
|
|
Alpha virt. eigenvalues -- 0.89397 0.93333 0.93333 0.94963 0.96080
|
|
Alpha virt. eigenvalues -- 0.96080 0.98268 1.02170 1.02744 1.02744
|
|
Alpha virt. eigenvalues -- 1.05331 1.09428 1.09428 1.09970 1.12551
|
|
Alpha virt. eigenvalues -- 1.12551 1.15093 1.16668 1.16668 1.27120
|
|
Alpha virt. eigenvalues -- 1.27120 1.28587 1.38269 1.40669 1.40669
|
|
Alpha virt. eigenvalues -- 1.49319 1.56941 1.58093 1.58093 1.62375
|
|
Alpha virt. eigenvalues -- 1.66063 1.66828 1.66828 1.70084 1.70084
|
|
Alpha virt. eigenvalues -- 1.75016 1.81849 1.81849 1.92999 1.92999
|
|
Alpha virt. eigenvalues -- 1.93288 1.96566 2.04237 2.04237 2.18147
|
|
Alpha virt. eigenvalues -- 2.18750 2.18750 2.48302 2.62386 2.62386
|
|
Alpha virt. eigenvalues -- 2.68234 2.68234 2.69818 2.91938 2.91938
|
|
Alpha virt. eigenvalues -- 2.97626 3.03506 3.10388 3.13650 3.13837
|
|
Alpha virt. eigenvalues -- 3.13837 3.17849 3.24379 3.24379 3.34133
|
|
Alpha virt. eigenvalues -- 3.34133 3.54856 3.54856 3.55437 3.56024
|
|
Alpha virt. eigenvalues -- 3.58836 3.58836 3.78132 3.78132 3.91046
|
|
Alpha virt. eigenvalues -- 3.91046 4.02306 4.07077 4.07079 4.07079
|
|
Alpha virt. eigenvalues -- 4.13829 4.18541 4.18541 4.44852 4.44852
|
|
Alpha virt. eigenvalues -- 4.48154 4.73573 4.73573 4.75243 4.84677
|
|
Alpha virt. eigenvalues -- 4.86573 4.96677 4.96677 5.16718 5.16718
|
|
Alpha virt. eigenvalues -- 5.18755 5.49037 5.49037 5.54174 5.64506
|
|
Alpha virt. eigenvalues -- 5.93518 6.01967 6.01967 6.58842 6.58842
|
|
Alpha virt. eigenvalues -- 7.46877 16.76046
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
|
|
Eigenvalues -- -104.82635 -11.29388 -10.55036 -8.01723 -8.01541
|
|
1 1 C 1S 0.00000 0.97908 -0.00021 0.00019 0.00000
|
|
2 2S 0.00001 -0.00553 0.00003 0.00073 0.00000
|
|
3 3S 0.00001 0.04158 -0.00029 0.00142 0.00000
|
|
4 4S -0.00014 0.00752 0.00411 -0.03889 0.00000
|
|
5 5S -0.00003 -0.00012 0.00150 -0.00410 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
8 6PZ 0.00001 0.00133 -0.00002 0.00019 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00046
|
|
11 7PZ -0.00002 -0.00332 0.00090 -0.00212 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00407
|
|
14 8PZ 0.00005 -0.00525 -0.00088 -0.00410 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00075
|
|
17 9PZ 0.00000 -0.00055 0.00016 -0.00023 0.00000
|
|
18 10D 0 0.00000 -0.00028 0.00012 -0.00015 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 -0.00010
|
|
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 -0.00007 -0.00284 0.00043 -0.00125 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 0.00139
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.00143 -0.00014 -0.00092 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 -0.00241
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00052
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00001 0.00033 0.00005 -0.00014 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 -0.00007
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
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 -0.00081 -0.00001 0.00007 0.00000
|
|
40 14F 0 -0.00003 -0.00108 0.00025 -0.00150 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 0.00127
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00067
|
|
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 -0.00001 0.00026 -0.00025 0.00208 0.00000
|
|
47 2 Cl 1S 0.99953 -0.00004 -0.28121 -0.00128 0.00000
|
|
48 2S 0.00199 0.00004 0.97820 0.00467 0.00000
|
|
49 3S 0.00023 -0.00030 -0.00840 -0.00163 0.00000
|
|
50 4S -0.00044 -0.00044 0.08000 -0.00139 0.00000
|
|
51 5S -0.00008 0.00707 0.00327 0.01347 0.00000
|
|
52 6S -0.00004 0.00402 -0.00072 0.00060 0.00000
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.97328
|
|
55 7PZ -0.00006 -0.00007 -0.00369 0.97190 0.00000
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 -0.00680
|
|
58 8PZ -0.00012 -0.00254 0.00149 -0.01108 0.00000
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.05794
|
|
61 9PZ 0.00006 0.00048 -0.00143 0.06158 0.00000
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00339
|
|
64 10PZ 0.00007 -0.00487 -0.00063 -0.00325 0.00000
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
67 11PZ 0.00001 -0.00049 0.00005 0.00008 0.00000
|
|
68 12D 0 0.00001 0.00003 0.00064 -0.00108 0.00000
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00083
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00004 0.00174 -0.00107 0.00332 0.00000
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00167
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 -0.00004 0.00109 0.00047 0.00063 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00092
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 -0.00001 -0.00015 0.00001 0.00012 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00003 0.00001 -0.00001 0.00000
|
|
90 16F 0 0.00000 -0.00057 0.00014 -0.00104 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00063
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.00007 -0.00001 -0.00004 0.00000
|
|
97 3 H 1S 0.00000 0.00014 0.00001 -0.00017 0.00014
|
|
98 2S 0.00001 -0.00107 -0.00056 0.00569 0.00117
|
|
99 3S 0.00006 -0.00448 -0.00144 0.00684 -0.00864
|
|
100 4S 0.00000 -0.00021 -0.00008 0.00033 -0.00056
|
|
101 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 5PY 0.00000 0.00027 0.00000 -0.00005 -0.00002
|
|
103 5PZ 0.00000 -0.00010 -0.00001 0.00002 -0.00003
|
|
104 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 6PY -0.00001 0.00094 0.00006 -0.00077 -0.00023
|
|
106 6PZ -0.00002 -0.00063 -0.00005 0.00064 -0.00008
|
|
107 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 7PY -0.00001 0.00137 0.00024 -0.00152 0.00210
|
|
109 7PZ 0.00000 -0.00090 -0.00011 0.00112 0.00042
|
|
110 8D 0 0.00000 0.00008 -0.00004 0.00011 -0.00010
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00016 0.00002 -0.00009 0.00007
|
|
113 8D+2 0.00000 0.00019 0.00000 -0.00004 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00004 -0.00010 0.00037 -0.00043
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 0.00001 0.00030 -0.00006 0.00034 -0.00020
|
|
118 9D+2 0.00000 0.00024 -0.00004 0.00017 0.00003
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S 0.00000 0.00014 0.00001 -0.00017 -0.00007
|
|
121 2S 0.00001 -0.00107 -0.00056 0.00569 -0.00058
|
|
122 3S 0.00006 -0.00448 -0.00144 0.00684 0.00432
|
|
123 4S 0.00000 -0.00021 -0.00008 0.00033 0.00028
|
|
124 5PX 0.00000 0.00023 0.00000 -0.00004 0.00003
|
|
125 5PY 0.00000 -0.00013 0.00000 0.00002 0.00003
|
|
126 5PZ 0.00000 -0.00010 -0.00001 0.00002 0.00001
|
|
127 6PX -0.00001 0.00082 0.00005 -0.00067 -0.00002
|
|
128 6PY 0.00000 -0.00047 -0.00003 0.00039 -0.00027
|
|
129 6PZ -0.00002 -0.00063 -0.00005 0.00064 0.00004
|
|
130 7PX -0.00001 0.00118 0.00020 -0.00132 -0.00103
|
|
131 7PY 0.00001 -0.00068 -0.00012 0.00076 0.00031
|
|
132 7PZ 0.00000 -0.00090 -0.00011 0.00112 -0.00021
|
|
133 8D 0 0.00000 0.00008 -0.00004 0.00011 0.00005
|
|
134 8D+1 0.00000 0.00014 0.00002 -0.00008 -0.00005
|
|
135 8D-1 0.00000 -0.00008 -0.00001 0.00004 -0.00001
|
|
136 8D+2 0.00000 -0.00010 0.00000 0.00002 -0.00001
|
|
137 8D-2 0.00000 0.00017 0.00000 -0.00003 0.00000
|
|
138 9D 0 0.00000 0.00004 -0.00010 0.00037 0.00021
|
|
139 9D+1 0.00001 0.00026 -0.00005 0.00029 0.00027
|
|
140 9D-1 0.00000 -0.00015 0.00003 -0.00017 0.00028
|
|
141 9D+2 0.00000 -0.00012 0.00002 -0.00008 0.00016
|
|
142 9D-2 0.00000 0.00021 -0.00003 0.00014 0.00007
|
|
143 5 H 1S 0.00000 0.00014 0.00001 -0.00017 -0.00007
|
|
144 2S 0.00001 -0.00107 -0.00056 0.00569 -0.00058
|
|
145 3S 0.00006 -0.00448 -0.00144 0.00684 0.00432
|
|
146 4S 0.00000 -0.00021 -0.00008 0.00033 0.00028
|
|
147 5PX 0.00000 -0.00023 0.00000 0.00004 -0.00003
|
|
148 5PY 0.00000 -0.00013 0.00000 0.00002 0.00003
|
|
149 5PZ 0.00000 -0.00010 -0.00001 0.00002 0.00001
|
|
150 6PX 0.00001 -0.00082 -0.00005 0.00067 0.00002
|
|
151 6PY 0.00000 -0.00047 -0.00003 0.00039 -0.00027
|
|
152 6PZ -0.00002 -0.00063 -0.00005 0.00064 0.00004
|
|
153 7PX 0.00001 -0.00118 -0.00020 0.00132 0.00103
|
|
154 7PY 0.00001 -0.00068 -0.00012 0.00076 0.00031
|
|
155 7PZ 0.00000 -0.00090 -0.00011 0.00112 -0.00021
|
|
156 8D 0 0.00000 0.00008 -0.00004 0.00011 0.00005
|
|
157 8D+1 0.00000 -0.00014 -0.00002 0.00008 0.00005
|
|
158 8D-1 0.00000 -0.00008 -0.00001 0.00004 -0.00001
|
|
159 8D+2 0.00000 -0.00010 0.00000 0.00002 -0.00001
|
|
160 8D-2 0.00000 -0.00017 0.00000 0.00003 0.00000
|
|
161 9D 0 0.00000 0.00004 -0.00010 0.00037 0.00021
|
|
162 9D+1 -0.00001 -0.00026 0.00005 -0.00029 -0.00027
|
|
163 9D-1 0.00000 -0.00015 0.00003 -0.00017 0.00028
|
|
164 9D+2 0.00000 -0.00012 0.00002 -0.00008 0.00016
|
|
165 9D-2 0.00000 -0.00021 0.00003 -0.00014 -0.00007
|
|
6 7 8 9 10
|
|
(E)--O (A1)--O (A1)--O (E)--O (E)--O
|
|
Eigenvalues -- -8.01541 -1.12361 -0.91576 -0.61698 -0.61698
|
|
1 1 C 1S 0.00000 -0.09759 -0.14778 0.00000 0.00000
|
|
2 2S 0.00000 0.24234 0.37424 0.00000 0.00000
|
|
3 3S 0.00000 0.05109 0.08281 0.00000 0.00000
|
|
4 4S 0.00000 0.00899 0.20535 0.00000 0.00000
|
|
5 5S 0.00000 -0.00463 -0.00852 0.00000 0.00000
|
|
6 6PX 0.00005 0.00000 0.00000 0.00000 0.23138
|
|
7 6PY 0.00000 0.00000 0.00000 0.23138 0.00000
|
|
8 6PZ 0.00000 0.03318 -0.05774 0.00000 0.00000
|
|
9 7PX -0.00046 0.00000 0.00000 0.00000 0.30678
|
|
10 7PY 0.00000 0.00000 0.00000 0.30678 0.00000
|
|
11 7PZ 0.00000 0.05365 -0.07095 0.00000 0.00000
|
|
12 8PX 0.00407 0.00000 0.00000 0.00000 0.22589
|
|
13 8PY 0.00000 0.00000 0.00000 0.22589 0.00000
|
|
14 8PZ 0.00000 -0.00184 -0.04077 0.00000 0.00000
|
|
15 9PX 0.00075 0.00000 0.00000 0.00000 0.01167
|
|
16 9PY 0.00000 0.00000 0.00000 0.01167 0.00000
|
|
17 9PZ 0.00000 0.00042 -0.00329 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00492 -0.00894 0.00000 0.00000
|
|
19 10D+1 -0.00010 0.00000 0.00000 0.00000 -0.00681
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00681 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.01447 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.01447
|
|
23 11D 0 0.00000 0.02092 -0.01980 0.00000 0.00000
|
|
24 11D+1 0.00139 0.00000 0.00000 0.00000 -0.00693
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00693 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.03513 0.00000
|
|
27 11D-2 0.00033 0.00000 0.00000 0.00000 -0.03513
|
|
28 12D 0 0.00000 -0.00160 -0.00690 0.00000 0.00000
|
|
29 12D+1 -0.00241 0.00000 0.00000 0.00000 -0.01488
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.01488 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.02325 0.00000
|
|
32 12D-2 -0.00052 0.00000 0.00000 0.00000 -0.02325
|
|
33 13F 0 0.00000 0.00611 0.00313 0.00000 0.00000
|
|
34 13F+1 -0.00007 0.00000 0.00000 0.00000 0.00182
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00182 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00117 0.00000
|
|
37 13F-2 -0.00001 0.00000 0.00000 0.00000 0.00117
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00228 -0.00443 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00073 -0.00194 0.00000 0.00000
|
|
41 14F+1 0.00127 0.00000 0.00000 0.00000 0.00070
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00332 0.00000
|
|
44 14F-2 -0.00067 0.00000 0.00000 0.00000 0.00332
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00614 -0.00392 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.06890 -0.04449 0.00000 0.00000
|
|
48 2S 0.00000 -0.25608 0.16624 0.00000 0.00000
|
|
49 3S 0.00000 0.49069 -0.32582 0.00000 0.00000
|
|
50 4S 0.00000 0.05352 -0.04149 0.00000 0.00000
|
|
51 5S 0.00000 0.31946 -0.21827 0.00000 0.00000
|
|
52 6S 0.00000 0.00652 0.00655 0.00000 0.00000
|
|
53 7PX 0.97328 0.00000 0.00000 0.00000 -0.07835
|
|
54 7PY 0.00000 0.00000 0.00000 -0.07835 0.00000
|
|
55 7PZ 0.00000 0.03543 0.04197 0.00000 0.00000
|
|
56 8PX -0.00680 0.00000 0.00000 0.00000 0.16476
|
|
57 8PY 0.00000 0.00000 0.00000 0.16476 0.00000
|
|
58 8PZ 0.00000 -0.06565 -0.08743 0.00000 0.00000
|
|
59 9PX 0.05794 0.00000 0.00000 0.00000 0.07485
|
|
60 9PY 0.00000 0.00000 0.00000 0.07485 0.00000
|
|
61 9PZ 0.00000 -0.02706 -0.03876 0.00000 0.00000
|
|
62 10PX 0.00339 0.00000 0.00000 0.00000 0.07371
|
|
63 10PY 0.00000 0.00000 0.00000 0.07371 0.00000
|
|
64 10PZ 0.00000 -0.02778 -0.03423 0.00000 0.00000
|
|
65 11PX -0.00049 0.00000 0.00000 0.00000 0.00015
|
|
66 11PY 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
67 11PZ 0.00000 0.00278 -0.00210 0.00000 0.00000
|
|
68 12D 0 0.00000 0.01297 0.01005 0.00000 0.00000
|
|
69 12D+1 -0.00083 0.00000 0.00000 0.00000 -0.01292
|
|
70 12D-1 0.00000 0.00000 0.00000 -0.01292 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 -0.00064 0.00000
|
|
72 12D-2 -0.00002 0.00000 0.00000 0.00000 -0.00064
|
|
73 13D 0 0.00000 0.01540 0.01370 0.00000 0.00000
|
|
74 13D+1 0.00167 0.00000 0.00000 0.00000 -0.01740
|
|
75 13D-1 0.00000 0.00000 0.00000 -0.01740 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 -0.00092 0.00000
|
|
77 13D-2 0.00009 0.00000 0.00000 0.00000 -0.00092
|
|
78 14D 0 0.00000 0.00125 0.00437 0.00000 0.00000
|
|
79 14D+1 -0.00092 0.00000 0.00000 0.00000 0.00176
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00176 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00135 0.00000
|
|
82 14D-2 0.00003 0.00000 0.00000 0.00000 0.00135
|
|
83 15F 0 0.00000 -0.00587 -0.00207 0.00000 0.00000
|
|
84 15F+1 0.00016 0.00000 0.00000 0.00000 0.00616
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00616 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
87 15F-2 -0.00002 0.00000 0.00000 0.00000 0.00046
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00004 -0.00014 0.00000 0.00000
|
|
90 16F 0 0.00000 -0.00090 -0.00061 0.00000 0.00000
|
|
91 16F+1 -0.00063 0.00000 0.00000 0.00000 0.00096
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00096 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 -0.00026 0.00000
|
|
94 16F-2 -0.00005 0.00000 0.00000 0.00000 -0.00026
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.00023 0.00029 0.00000 0.00000
|
|
97 3 H 1S 0.00000 0.03449 0.08209 0.15217 0.00000
|
|
98 2S 0.00000 0.05621 0.09323 0.19245 0.00000
|
|
99 3S 0.00000 0.00846 -0.00327 -0.07203 0.00000
|
|
100 4S 0.00000 0.00050 -0.00029 -0.01008 0.00000
|
|
101 5PX 0.00005 0.00000 0.00000 0.00000 0.00452
|
|
102 5PY 0.00000 -0.00351 -0.00843 -0.01215 0.00000
|
|
103 5PZ 0.00000 0.00176 0.00190 0.00602 0.00000
|
|
104 6PX -0.00029 0.00000 0.00000 0.00000 0.01324
|
|
105 6PY 0.00000 -0.00352 -0.00445 0.00046 0.00000
|
|
106 6PZ 0.00000 0.00643 -0.00227 0.00095 0.00000
|
|
107 7PX -0.00028 0.00000 0.00000 0.00000 0.00197
|
|
108 7PY 0.00000 0.00102 0.00795 0.03017 0.00000
|
|
109 7PZ 0.00000 -0.00047 -0.00391 -0.01154 0.00000
|
|
110 8D 0 0.00000 0.00034 -0.00079 -0.00072 0.00000
|
|
111 8D+1 -0.00003 0.00000 0.00000 0.00000 0.00073
|
|
112 8D-1 0.00000 -0.00106 -0.00057 -0.00206 0.00000
|
|
113 8D+2 0.00000 -0.00055 -0.00149 -0.00189 0.00000
|
|
114 8D-2 -0.00001 0.00000 0.00000 0.00000 -0.00205
|
|
115 9D 0 0.00000 0.00124 0.00071 0.00024 0.00000
|
|
116 9D+1 0.00043 0.00000 0.00000 0.00000 0.00053
|
|
117 9D-1 0.00000 0.00057 0.00208 0.00169 0.00000
|
|
118 9D+2 0.00000 0.00227 0.00286 0.00222 0.00000
|
|
119 9D-2 0.00020 0.00000 0.00000 0.00000 -0.00207
|
|
120 4 H 1S 0.00012 0.03449 0.08209 -0.07608 0.13178
|
|
121 2S 0.00101 0.05621 0.09323 -0.09622 0.16667
|
|
122 3S -0.00748 0.00846 -0.00327 0.03601 -0.06238
|
|
123 4S -0.00049 0.00050 -0.00029 0.00504 -0.00873
|
|
124 5PX 0.00000 -0.00304 -0.00730 0.00721 -0.00798
|
|
125 5PY 0.00003 0.00175 0.00422 0.00035 0.00721
|
|
126 5PZ -0.00003 0.00176 0.00190 -0.00301 0.00521
|
|
127 6PX -0.00025 -0.00305 -0.00385 0.00554 0.00365
|
|
128 6PY -0.00002 0.00176 0.00222 0.01005 0.00554
|
|
129 6PZ -0.00007 0.00643 -0.00227 -0.00048 0.00082
|
|
130 7PX 0.00150 0.00088 0.00688 -0.01221 0.02312
|
|
131 7PY -0.00103 -0.00051 -0.00397 0.00902 -0.01221
|
|
132 7PZ 0.00036 -0.00047 -0.00391 0.00577 -0.00999
|
|
133 8D 0 -0.00008 0.00034 -0.00079 0.00036 -0.00062
|
|
134 8D+1 0.00004 -0.00092 -0.00049 0.00121 -0.00136
|
|
135 8D-1 -0.00005 0.00053 0.00029 0.00003 0.00121
|
|
136 8D+2 0.00000 0.00027 0.00074 -0.00201 -0.00007
|
|
137 8D-2 0.00000 -0.00047 -0.00129 -0.00007 -0.00193
|
|
138 9D 0 -0.00037 0.00124 0.00071 -0.00012 0.00021
|
|
139 9D+1 -0.00004 0.00049 0.00180 -0.00050 0.00140
|
|
140 9D-1 0.00027 -0.00029 -0.00104 0.00082 -0.00050
|
|
141 9D+2 0.00007 -0.00113 -0.00143 -0.00100 -0.00186
|
|
142 9D-2 0.00007 0.00196 0.00248 -0.00186 0.00115
|
|
143 5 H 1S -0.00012 0.03449 0.08209 -0.07608 -0.13178
|
|
144 2S -0.00101 0.05621 0.09323 -0.09622 -0.16667
|
|
145 3S 0.00748 0.00846 -0.00327 0.03601 0.06238
|
|
146 4S 0.00049 0.00050 -0.00029 0.00504 0.00873
|
|
147 5PX 0.00000 0.00304 0.00730 -0.00721 -0.00798
|
|
148 5PY -0.00003 0.00175 0.00422 0.00035 -0.00721
|
|
149 5PZ 0.00003 0.00176 0.00190 -0.00301 -0.00521
|
|
150 6PX -0.00025 0.00305 0.00385 -0.00554 0.00365
|
|
151 6PY 0.00002 0.00176 0.00222 0.01005 -0.00554
|
|
152 6PZ 0.00007 0.00643 -0.00227 -0.00048 -0.00082
|
|
153 7PX 0.00150 -0.00088 -0.00688 0.01221 0.02312
|
|
154 7PY 0.00103 -0.00051 -0.00397 0.00902 0.01221
|
|
155 7PZ -0.00036 -0.00047 -0.00391 0.00577 0.00999
|
|
156 8D 0 0.00008 0.00034 -0.00079 0.00036 0.00062
|
|
157 8D+1 0.00004 0.00092 0.00049 -0.00121 -0.00136
|
|
158 8D-1 0.00005 0.00053 0.00029 0.00003 -0.00121
|
|
159 8D+2 0.00000 0.00027 0.00074 -0.00201 0.00007
|
|
160 8D-2 0.00000 0.00047 0.00129 0.00007 -0.00193
|
|
161 9D 0 0.00037 0.00124 0.00071 -0.00012 -0.00021
|
|
162 9D+1 -0.00004 -0.00049 -0.00180 0.00050 0.00140
|
|
163 9D-1 -0.00027 -0.00029 -0.00104 0.00082 0.00050
|
|
164 9D+2 -0.00007 -0.00113 -0.00143 -0.00100 0.00186
|
|
165 9D-2 0.00007 -0.00196 -0.00248 0.00186 0.00115
|
|
11 12 13 14 15
|
|
(A1)--O (E)--O (E)--O (A1)--V (E)--V
|
|
Eigenvalues -- -0.54214 -0.43600 -0.43600 0.02805 0.04616
|
|
1 1 C 1S 0.00075 0.00000 0.00000 -0.02733 0.00000
|
|
2 2S -0.00189 0.00000 0.00000 0.07728 0.00000
|
|
3 3S 0.00222 0.00000 0.00000 -0.00259 0.00000
|
|
4 4S 0.11245 0.00000 0.00000 2.96479 0.00000
|
|
5 5S 0.01774 0.00000 0.00000 4.39006 0.00000
|
|
6 6PX 0.00000 -0.08346 0.00000 0.00000 -0.02629
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7 6PY 0.00000 0.00000 -0.08346 0.00000 0.00000
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8 6PZ -0.17764 0.00000 0.00000 -0.00822 0.00000
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9 7PX 0.00000 -0.11434 0.00000 0.00000 -0.15031
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10 7PY 0.00000 0.00000 -0.11434 0.00000 0.00000
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11 7PZ -0.24911 0.00000 0.00000 -0.07889 0.00000
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12 8PX 0.00000 -0.10246 0.00000 0.00000 -1.42187
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13 8PY 0.00000 0.00000 -0.10246 0.00000 0.00000
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14 8PZ -0.13341 0.00000 0.00000 -0.28270 0.00000
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15 9PX 0.00000 -0.00613 0.00000 0.00000 -2.19724
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16 9PY 0.00000 0.00000 -0.00613 0.00000 0.00000
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17 9PZ -0.00500 0.00000 0.00000 0.13154 0.00000
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18 10D 0 -0.01580 0.00000 0.00000 -0.00287 0.00000
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19 10D+1 0.00000 0.01064 0.00000 0.00000 -0.00007
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20 10D-1 0.00000 0.00000 0.01064 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00702 0.00000 0.00000
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22 10D-2 0.00000 0.00702 0.00000 0.00000 0.00315
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23 11D 0 -0.05266 0.00000 0.00000 -0.06457 0.00000
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24 11D+1 0.00000 0.02958 0.00000 0.00000 0.06123
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25 11D-1 0.00000 0.00000 0.02958 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.02020 0.00000 0.00000
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27 11D-2 0.00000 0.02020 0.00000 0.00000 0.05659
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28 12D 0 -0.00960 0.00000 0.00000 -0.07025 0.00000
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|
29 12D+1 0.00000 -0.00945 0.00000 0.00000 0.33147
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|
30 12D-1 0.00000 0.00000 -0.00945 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.02072 0.00000 0.00000
|
|
32 12D-2 0.00000 0.02072 0.00000 0.00000 0.03302
|
|
33 13F 0 -0.00544 0.00000 0.00000 0.00475 0.00000
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|
34 13F+1 0.00000 0.00335 0.00000 0.00000 -0.00006
|
|
35 13F-1 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00072 0.00000 0.00000 -0.00294
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 13F-3 -0.00175 0.00000 0.00000 -0.00705 0.00000
|
|
40 14F 0 -0.00233 0.00000 0.00000 0.04332 0.00000
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|
41 14F+1 0.00000 0.00545 0.00000 0.00000 0.01745
|
|
42 14F-1 0.00000 0.00000 0.00545 0.00000 0.00000
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|
43 14F+2 0.00000 0.00000 -0.00450 0.00000 0.00000
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|
44 14F-2 0.00000 -0.00450 0.00000 0.00000 -0.01435
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.01129 0.00000 0.00000 -0.05466 0.00000
|
|
47 2 Cl 1S 0.01428 0.00000 0.00000 0.00169 0.00000
|
|
48 2S -0.05453 0.00000 0.00000 -0.00198 0.00000
|
|
49 3S 0.11182 0.00000 0.00000 0.02276 0.00000
|
|
50 4S 0.01959 0.00000 0.00000 0.00538 0.00000
|
|
51 5S 0.14216 0.00000 0.00000 -0.09580 0.00000
|
|
52 6S 0.02138 0.00000 0.00000 -0.72583 0.00000
|
|
53 7PX 0.00000 -0.24499 0.00000 0.00000 0.00945
|
|
54 7PY 0.00000 0.00000 -0.24499 0.00000 0.00000
|
|
55 7PZ -0.20377 0.00000 0.00000 -0.01681 0.00000
|
|
56 8PX 0.00000 0.52150 0.00000 0.00000 -0.01483
|
|
57 8PY 0.00000 0.00000 0.52150 0.00000 0.00000
|
|
58 8PZ 0.41619 0.00000 0.00000 0.06292 0.00000
|
|
59 9PX 0.00000 0.24389 0.00000 0.00000 -0.01088
|
|
60 9PY 0.00000 0.00000 0.24389 0.00000 0.00000
|
|
61 9PZ 0.19186 0.00000 0.00000 0.01337 0.00000
|
|
62 10PX 0.00000 0.36120 0.00000 0.00000 -0.08251
|
|
63 10PY 0.00000 0.00000 0.36120 0.00000 0.00000
|
|
64 10PZ 0.20746 0.00000 0.00000 0.18984 0.00000
|
|
65 11PX 0.00000 0.02674 0.00000 0.00000 0.09668
|
|
66 11PY 0.00000 0.00000 0.02674 0.00000 0.00000
|
|
67 11PZ 0.00491 0.00000 0.00000 0.29376 0.00000
|
|
68 12D 0 -0.03250 0.00000 0.00000 0.00843 0.00000
|
|
69 12D+1 0.00000 0.00042 0.00000 0.00000 0.00353
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|
70 12D-1 0.00000 0.00000 0.00042 0.00000 0.00000
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|
71 12D+2 0.00000 0.00000 0.00071 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00071 0.00000 0.00000 0.00006
|
|
73 13D 0 -0.03619 0.00000 0.00000 -0.01140 0.00000
|
|
74 13D+1 0.00000 0.00106 0.00000 0.00000 0.00679
|
|
75 13D-1 0.00000 0.00000 0.00106 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00153 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00153 0.00000 0.00000 -0.00796
|
|
78 14D 0 -0.01573 0.00000 0.00000 -0.02270 0.00000
|
|
79 14D+1 0.00000 -0.01083 0.00000 0.00000 0.02758
|
|
80 14D-1 0.00000 0.00000 -0.01083 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 -0.00046 0.00000 0.00000
|
|
82 14D-2 0.00000 -0.00046 0.00000 0.00000 0.02083
|
|
83 15F 0 0.01111 0.00000 0.00000 -0.00115 0.00000
|
|
84 15F+1 0.00000 0.00254 0.00000 0.00000 -0.00210
|
|
85 15F-1 0.00000 0.00000 0.00254 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
87 15F-2 0.00000 -0.00032 0.00000 0.00000 0.00063
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 -0.00019 0.00000 0.00000 0.00061 0.00000
|
|
90 16F 0 0.00164 0.00000 0.00000 0.00459 0.00000
|
|
91 16F+1 0.00000 0.00243 0.00000 0.00000 -0.00281
|
|
92 16F-1 0.00000 0.00000 0.00243 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 -0.00031 0.00000 0.00000
|
|
94 16F-2 0.00000 -0.00031 0.00000 0.00000 -0.00162
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00076 0.00000 0.00000 -0.00047 0.00000
|
|
97 3 H 1S 0.04391 0.00000 -0.06886 0.00648 0.00000
|
|
98 2S 0.03580 0.00000 -0.08662 -0.23463 0.00000
|
|
99 3S 0.00073 0.00000 -0.02753 -1.29567 0.00000
|
|
100 4S -0.00104 0.00000 -0.00227 -1.09241 0.00000
|
|
101 5PX 0.00000 -0.00150 0.00000 0.00000 -0.00255
|
|
102 5PY -0.00449 0.00000 0.00453 -0.00304 0.00000
|
|
103 5PZ -0.00212 0.00000 -0.00103 0.00093 0.00000
|
|
104 6PX 0.00000 -0.00612 0.00000 0.00000 0.01791
|
|
105 6PY 0.00016 0.00000 -0.00246 0.08193 0.00000
|
|
106 6PZ -0.01723 0.00000 0.00122 -0.02922 0.00000
|
|
107 7PX 0.00000 -0.00923 0.00000 0.00000 0.30742
|
|
108 7PY 0.00463 0.00000 -0.00001 0.27419 0.00000
|
|
109 7PZ 0.00102 0.00000 0.01440 -0.11532 0.00000
|
|
110 8D 0 -0.00197 0.00000 0.00049 0.00167 0.00000
|
|
111 8D+1 0.00000 -0.00009 0.00000 0.00000 -0.00043
|
|
112 8D-1 0.00172 0.00000 0.00035 0.00218 0.00000
|
|
113 8D+2 -0.00098 0.00000 0.00084 0.00322 0.00000
|
|
114 8D-2 0.00000 0.00071 0.00000 0.00000 0.00081
|
|
115 9D 0 -0.00194 0.00000 -0.00078 0.00049 0.00000
|
|
116 9D+1 0.00000 0.00113 0.00000 0.00000 0.00617
|
|
117 9D-1 0.00298 0.00000 -0.00044 0.00687 0.00000
|
|
118 9D+2 0.00011 0.00000 -0.00072 0.00330 0.00000
|
|
119 9D-2 0.00000 0.00182 0.00000 0.00000 -0.03086
|
|
120 4 H 1S 0.04391 -0.05964 0.03443 0.00648 -0.00866
|
|
121 2S 0.03580 -0.07502 0.04331 -0.23463 0.17908
|
|
122 3S 0.00073 -0.02384 0.01376 -1.29567 1.98245
|
|
123 4S -0.00104 -0.00197 0.00114 -1.09241 5.07133
|
|
124 5PX -0.00389 0.00302 -0.00261 -0.00264 0.00052
|
|
125 5PY 0.00224 -0.00261 0.00001 0.00152 -0.00177
|
|
126 5PZ -0.00212 -0.00089 0.00051 0.00093 -0.00117
|
|
127 6PX 0.00014 -0.00337 -0.00159 0.07096 -0.05383
|
|
128 6PY -0.00008 -0.00159 -0.00521 -0.04097 0.04142
|
|
129 6PZ -0.01723 0.00106 -0.00061 -0.02922 0.02108
|
|
130 7PX 0.00401 -0.00232 -0.00399 0.23746 -0.37761
|
|
131 7PY -0.00232 -0.00399 -0.00693 -0.13709 0.39550
|
|
132 7PZ 0.00102 0.01247 -0.00720 -0.11532 0.07795
|
|
133 8D 0 -0.00197 0.00042 -0.00024 0.00167 -0.00170
|
|
134 8D+1 0.00149 0.00024 -0.00019 0.00189 -0.00114
|
|
135 8D-1 -0.00086 -0.00019 0.00002 -0.00109 0.00041
|
|
136 8D+2 0.00049 -0.00006 0.00074 -0.00161 0.00189
|
|
137 8D-2 -0.00085 0.00081 -0.00006 0.00279 -0.00246
|
|
138 9D 0 -0.00194 -0.00068 0.00039 0.00049 -0.00738
|
|
139 9D+1 0.00258 -0.00005 0.00068 0.00595 -0.00882
|
|
140 9D-1 -0.00149 0.00068 0.00074 -0.00343 0.00865
|
|
141 9D+2 -0.00005 0.00110 0.00118 -0.00165 -0.00764
|
|
142 9D-2 0.00010 -0.00009 0.00110 0.00286 -0.01762
|
|
143 5 H 1S 0.04391 0.05964 0.03443 0.00648 0.00866
|
|
144 2S 0.03580 0.07502 0.04331 -0.23463 -0.17908
|
|
145 3S 0.00073 0.02384 0.01376 -1.29567 -1.98245
|
|
146 4S -0.00104 0.00197 0.00114 -1.09241 -5.07133
|
|
147 5PX 0.00389 0.00302 0.00261 0.00264 0.00052
|
|
148 5PY 0.00224 0.00261 0.00001 0.00152 0.00177
|
|
149 5PZ -0.00212 0.00089 0.00051 0.00093 0.00117
|
|
150 6PX -0.00014 -0.00337 0.00159 -0.07096 -0.05383
|
|
151 6PY -0.00008 0.00159 -0.00521 -0.04097 -0.04142
|
|
152 6PZ -0.01723 -0.00106 -0.00061 -0.02922 -0.02108
|
|
153 7PX -0.00401 -0.00232 0.00399 -0.23746 -0.37761
|
|
154 7PY -0.00232 0.00399 -0.00693 -0.13709 -0.39550
|
|
155 7PZ 0.00102 -0.01247 -0.00720 -0.11532 -0.07795
|
|
156 8D 0 -0.00197 -0.00042 -0.00024 0.00167 0.00170
|
|
157 8D+1 -0.00149 0.00024 0.00019 -0.00189 -0.00114
|
|
158 8D-1 -0.00086 0.00019 0.00002 -0.00109 -0.00041
|
|
159 8D+2 0.00049 0.00006 0.00074 -0.00161 -0.00189
|
|
160 8D-2 0.00085 0.00081 0.00006 -0.00279 -0.00246
|
|
161 9D 0 -0.00194 0.00068 0.00039 0.00049 0.00738
|
|
162 9D+1 -0.00258 -0.00005 -0.00068 -0.00595 -0.00882
|
|
163 9D-1 -0.00149 -0.00068 0.00074 -0.00343 -0.00865
|
|
164 9D+2 -0.00005 -0.00110 0.00118 -0.00165 0.00764
|
|
165 9D-2 -0.00010 -0.00009 -0.00110 -0.00286 -0.01762
|
|
16 17 18 19 20
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.04616 0.06523 0.11586 0.12648 0.12648
|
|
1 1 C 1S 0.00000 0.01417 -0.02185 0.00000 0.00000
|
|
2 2S 0.00000 -0.01938 0.04733 0.00000 0.00000
|
|
3 3S 0.00000 0.00910 0.00764 0.00000 0.00000
|
|
4 4S 0.00000 -0.80723 -0.47120 0.00000 0.00000
|
|
5 5S 0.00000 -3.05486 2.66205 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.03935 0.00000
|
|
7 6PY -0.02629 0.00000 0.00000 0.00000 0.03935
|
|
8 6PZ 0.00000 -0.02605 0.03912 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.06661 0.00000
|
|
10 7PY -0.15031 0.00000 0.00000 0.00000 0.06661
|
|
11 7PZ 0.00000 -0.06813 0.06856 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -2.84625 0.00000
|
|
13 8PY -1.42187 0.00000 0.00000 0.00000 -2.84625
|
|
14 8PZ 0.00000 -1.78950 -0.77744 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -5.79133 0.00000
|
|
16 9PY -2.19724 0.00000 0.00000 0.00000 -5.79133
|
|
17 9PZ 0.00000 -2.34225 -1.55507 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00880 0.00268 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00132 0.00000
|
|
20 10D-1 -0.00007 0.00000 0.00000 0.00000 -0.00132
|
|
21 10D+2 0.00315 0.00000 0.00000 0.00000 -0.00594
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00594 0.00000
|
|
23 11D 0 0.00000 -0.07057 0.08567 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.05082 0.00000
|
|
25 11D-1 0.06123 0.00000 0.00000 0.00000 0.05082
|
|
26 11D+2 0.05659 0.00000 0.00000 0.00000 0.04182
|
|
27 11D-2 0.00000 0.00000 0.00000 0.04182 0.00000
|
|
28 12D 0 0.00000 -0.49811 0.02887 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.04657 0.00000
|
|
30 12D-1 0.33147 0.00000 0.00000 0.00000 0.04657
|
|
31 12D+2 0.03302 0.00000 0.00000 0.00000 0.98894
|
|
32 12D-2 0.00000 0.00000 0.00000 0.98894 0.00000
|
|
33 13F 0 0.00000 -0.00159 -0.00017 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00437 0.00000
|
|
35 13F-1 -0.00006 0.00000 0.00000 0.00000 0.00437
|
|
36 13F+2 -0.00294 0.00000 0.00000 0.00000 -0.00406
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00406 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00042 -0.00083 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.03343 0.01740 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.01843 0.00000
|
|
42 14F-1 0.01745 0.00000 0.00000 0.00000 -0.01843
|
|
43 14F+2 -0.01435 0.00000 0.00000 0.00000 0.01134
|
|
44 14F-2 0.00000 0.00000 0.00000 0.01134 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00867 0.04880 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.01017 -0.00433 0.00000 0.00000
|
|
48 2S 0.00000 -0.06482 0.01361 0.00000 0.00000
|
|
49 3S 0.00000 0.02958 -0.04089 0.00000 0.00000
|
|
50 4S 0.00000 0.00075 -0.00773 0.00000 0.00000
|
|
51 5S 0.00000 0.74338 0.36488 0.00000 0.00000
|
|
52 6S 0.00000 5.21743 -1.12991 0.00000 0.00000
|
|
53 7PX 0.00000 0.00000 0.00000 -0.00729 0.00000
|
|
54 7PY 0.00945 0.00000 0.00000 0.00000 -0.00729
|
|
55 7PZ 0.00000 0.01210 0.00395 0.00000 0.00000
|
|
56 8PX 0.00000 0.00000 0.00000 0.00629 0.00000
|
|
57 8PY -0.01483 0.00000 0.00000 0.00000 0.00629
|
|
58 8PZ 0.00000 -0.01507 -0.04321 0.00000 0.00000
|
|
59 9PX 0.00000 0.00000 0.00000 0.00766 0.00000
|
|
60 9PY -0.01088 0.00000 0.00000 0.00000 0.00766
|
|
61 9PZ 0.00000 -0.00933 -0.00332 0.00000 0.00000
|
|
62 10PX 0.00000 0.00000 0.00000 0.35395 0.00000
|
|
63 10PY -0.08251 0.00000 0.00000 0.00000 0.35395
|
|
64 10PZ 0.00000 -1.42092 0.08828 0.00000 0.00000
|
|
65 11PX 0.00000 0.00000 0.00000 1.23895 0.00000
|
|
66 11PY 0.09668 0.00000 0.00000 0.00000 1.23895
|
|
67 11PZ 0.00000 -1.43770 2.25678 0.00000 0.00000
|
|
68 12D 0 0.00000 -0.01007 0.01533 0.00000 0.00000
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00095 0.00000
|
|
70 12D-1 0.00353 0.00000 0.00000 0.00000 0.00095
|
|
71 12D+2 0.00006 0.00000 0.00000 0.00000 -0.00685
|
|
72 12D-2 0.00000 0.00000 0.00000 -0.00685 0.00000
|
|
73 13D 0 0.00000 0.04083 0.07505 0.00000 0.00000
|
|
74 13D+1 0.00000 0.00000 0.00000 -0.00838 0.00000
|
|
75 13D-1 0.00679 0.00000 0.00000 0.00000 -0.00838
|
|
76 13D+2 -0.00796 0.00000 0.00000 0.00000 -0.00569
|
|
77 13D-2 0.00000 0.00000 0.00000 -0.00569 0.00000
|
|
78 14D 0 0.00000 0.41734 -0.28535 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 -0.25431 0.00000
|
|
80 14D-1 0.02758 0.00000 0.00000 0.00000 -0.25431
|
|
81 14D+2 0.02083 0.00000 0.00000 0.00000 -0.09593
|
|
82 14D-2 0.00000 0.00000 0.00000 -0.09593 0.00000
|
|
83 15F 0 0.00000 0.00542 -0.01196 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 -0.00822 0.00000
|
|
85 15F-1 -0.00210 0.00000 0.00000 0.00000 -0.00822
|
|
86 15F+2 0.00063 0.00000 0.00000 0.00000 -0.00370
|
|
87 15F-2 0.00000 0.00000 0.00000 -0.00370 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00027 -0.00295 0.00000 0.00000
|
|
90 16F 0 0.00000 -0.04989 0.04224 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.04686 0.00000
|
|
92 16F-1 -0.00281 0.00000 0.00000 0.00000 0.04686
|
|
93 16F+2 -0.00162 0.00000 0.00000 0.00000 0.02090
|
|
94 16F-2 0.00000 0.00000 0.00000 0.02090 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.00099 0.00840 0.00000 0.00000
|
|
97 3 H 1S -0.01000 -0.00281 -0.00729 0.00000 0.01602
|
|
98 2S 0.20678 0.02661 0.02211 0.00000 0.33101
|
|
99 3S 2.28914 -0.52264 0.09231 0.00000 4.20682
|
|
100 4S 5.85586 -0.23751 -0.34673 0.00000 6.81291
|
|
101 5PX 0.00000 0.00000 0.00000 -0.00719 0.00000
|
|
102 5PY 0.00154 -0.00080 -0.00076 0.00000 -0.00615
|
|
103 5PZ -0.00135 -0.00456 -0.00373 0.00000 -0.00082
|
|
104 6PX 0.00000 0.00000 0.00000 0.04548 0.00000
|
|
105 6PY -0.07774 -0.00344 -0.01153 0.00000 -0.02619
|
|
106 6PZ 0.02434 0.01159 0.05533 0.00000 0.04045
|
|
107 7PX 0.00000 0.00000 0.00000 0.16814 0.00000
|
|
108 7PY -0.60595 0.12990 -0.08857 0.00000 0.14831
|
|
109 7PZ 0.09001 -0.01028 0.63841 0.00000 0.44413
|
|
110 8D 0 -0.00196 -0.00027 -0.00055 0.00000 -0.00230
|
|
111 8D+1 0.00000 0.00000 0.00000 -0.00047 0.00000
|
|
112 8D-1 -0.00137 0.00094 0.00053 0.00000 -0.00257
|
|
113 8D+2 -0.00355 -0.00114 0.00027 0.00000 -0.00426
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00194 0.00000
|
|
115 9D 0 -0.00852 0.00053 0.05472 0.00000 0.07932
|
|
116 9D+1 0.00000 0.00000 0.00000 -0.00781 0.00000
|
|
117 9D-1 -0.01381 -0.00678 -0.06721 0.00000 0.05325
|
|
118 9D+2 -0.01321 0.00162 -0.01232 0.00000 0.08942
|
|
119 9D-2 0.00000 0.00000 0.00000 -0.07733 0.00000
|
|
120 4 H 1S 0.00500 -0.00281 -0.00729 0.01387 -0.00801
|
|
121 2S -0.10339 0.02661 0.02211 0.28666 -0.16550
|
|
122 3S -1.14457 -0.52264 0.09231 3.64321 -2.10341
|
|
123 4S -2.92793 -0.23751 -0.34673 5.90016 -3.40646
|
|
124 5PX -0.00177 -0.00069 -0.00066 -0.00641 -0.00045
|
|
125 5PY -0.00153 0.00040 0.00038 -0.00045 -0.00693
|
|
126 5PZ 0.00068 -0.00456 -0.00373 -0.00071 0.00041
|
|
127 6PX 0.04142 -0.00298 -0.00998 -0.00827 0.03103
|
|
128 6PY -0.00600 0.00172 0.00576 0.03103 0.02757
|
|
129 6PZ -0.01217 0.01159 0.05533 0.03503 -0.02023
|
|
130 7PX 0.39550 0.11249 -0.07671 0.15327 0.00859
|
|
131 7PY 0.07907 -0.06495 0.04429 0.00859 0.16318
|
|
132 7PZ -0.04500 -0.01028 0.63841 0.38463 -0.22206
|
|
133 8D 0 0.00098 -0.00027 -0.00055 -0.00199 0.00115
|
|
134 8D+1 0.00041 0.00082 0.00046 -0.00205 0.00091
|
|
135 8D-1 -0.00067 -0.00047 -0.00027 0.00091 -0.00100
|
|
136 8D+2 -0.00028 0.00057 -0.00014 0.00268 0.00039
|
|
137 8D-2 0.00189 -0.00099 0.00023 -0.00271 0.00268
|
|
138 9D 0 0.00426 0.00053 0.05472 0.06869 -0.03966
|
|
139 9D+1 0.00865 -0.00587 -0.05821 0.03799 -0.02644
|
|
140 9D-1 0.00117 0.00339 0.03360 -0.02644 0.00746
|
|
141 9D+2 -0.02645 -0.00081 0.00616 -0.07221 -0.03565
|
|
142 9D-2 -0.00764 0.00140 -0.01067 0.04773 -0.07221
|
|
143 5 H 1S 0.00500 -0.00281 -0.00729 -0.01387 -0.00801
|
|
144 2S -0.10339 0.02661 0.02211 -0.28666 -0.16550
|
|
145 3S -1.14457 -0.52264 0.09231 -3.64321 -2.10341
|
|
146 4S -2.92793 -0.23751 -0.34673 -5.90016 -3.40646
|
|
147 5PX 0.00177 0.00069 0.00066 -0.00641 0.00045
|
|
148 5PY -0.00153 0.00040 0.00038 0.00045 -0.00693
|
|
149 5PZ 0.00068 -0.00456 -0.00373 0.00071 0.00041
|
|
150 6PX -0.04142 0.00298 0.00998 -0.00827 -0.03103
|
|
151 6PY -0.00600 0.00172 0.00576 -0.03103 0.02757
|
|
152 6PZ -0.01217 0.01159 0.05533 -0.03503 -0.02023
|
|
153 7PX -0.39550 -0.11249 0.07671 0.15327 -0.00859
|
|
154 7PY 0.07907 -0.06495 0.04429 -0.00859 0.16318
|
|
155 7PZ -0.04500 -0.01028 0.63841 -0.38463 -0.22206
|
|
156 8D 0 0.00098 -0.00027 -0.00055 0.00199 0.00115
|
|
157 8D+1 -0.00041 -0.00082 -0.00046 -0.00205 -0.00091
|
|
158 8D-1 -0.00067 -0.00047 -0.00027 -0.00091 -0.00100
|
|
159 8D+2 -0.00028 0.00057 -0.00014 -0.00268 0.00039
|
|
160 8D-2 -0.00189 0.00099 -0.00023 -0.00271 -0.00268
|
|
161 9D 0 0.00426 0.00053 0.05472 -0.06869 -0.03966
|
|
162 9D+1 -0.00865 0.00587 0.05821 0.03799 0.02644
|
|
163 9D-1 0.00117 0.00339 0.03360 0.02644 0.00746
|
|
164 9D+2 -0.02645 -0.00081 0.00616 0.07221 -0.03565
|
|
165 9D-2 0.00764 -0.00140 0.01067 0.04773 0.07221
|
|
21 22 23 24 25
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.13310 0.14036 0.14036 0.19887 0.20699
|
|
1 1 C 1S 0.06313 0.00000 0.00000 -0.02920 0.00000
|
|
2 2S -0.18508 0.00000 0.00000 0.11892 0.00000
|
|
3 3S -0.11206 0.00000 0.00000 0.02745 0.00000
|
|
4 4S 7.94252 0.00000 0.00000 1.93369 0.00000
|
|
5 5S 11.66076 0.00000 0.00000 -1.12779 0.00000
|
|
6 6PX 0.00000 0.01045 0.00000 0.00000 0.11621
|
|
7 6PY 0.00000 0.00000 0.01045 0.00000 0.00000
|
|
8 6PZ -0.00214 0.00000 0.00000 0.15889 0.00000
|
|
9 7PX 0.00000 -0.12569 0.00000 0.00000 -0.31434
|
|
10 7PY 0.00000 0.00000 -0.12569 0.00000 0.00000
|
|
11 7PZ -0.21219 0.00000 0.00000 0.13471 0.00000
|
|
12 8PX 0.00000 -1.73004 0.00000 0.00000 -2.72346
|
|
13 8PY 0.00000 0.00000 -1.73004 0.00000 0.00000
|
|
14 8PZ -0.72746 0.00000 0.00000 -3.13288 0.00000
|
|
15 9PX 0.00000 -0.07753 0.00000 0.00000 -1.40014
|
|
16 9PY 0.00000 0.00000 -0.07753 0.00000 0.00000
|
|
17 9PZ 0.03351 0.00000 0.00000 -2.09211 0.00000
|
|
18 10D 0 -0.00553 0.00000 0.00000 -0.00570 0.00000
|
|
19 10D+1 0.00000 0.00446 0.00000 0.00000 0.00351
|
|
20 10D-1 0.00000 0.00000 0.00446 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00148 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00148 0.00000 0.00000 0.02197
|
|
23 11D 0 -0.16202 0.00000 0.00000 -0.21273 0.00000
|
|
24 11D+1 0.00000 0.09596 0.00000 0.00000 0.23201
|
|
25 11D-1 0.00000 0.00000 0.09596 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.11587 0.00000 0.00000
|
|
27 11D-2 0.00000 0.11587 0.00000 0.00000 0.17785
|
|
28 12D 0 -0.13130 0.00000 0.00000 -1.12717 0.00000
|
|
29 12D+1 0.00000 0.91446 0.00000 0.00000 1.34680
|
|
30 12D-1 0.00000 0.00000 0.91446 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.23548 0.00000 0.00000
|
|
32 12D-2 0.00000 0.23548 0.00000 0.00000 -1.15940
|
|
33 13F 0 0.01207 0.00000 0.00000 0.00250 0.00000
|
|
34 13F+1 0.00000 0.00373 0.00000 0.00000 -0.00164
|
|
35 13F-1 0.00000 0.00000 0.00373 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.00664 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00664 0.00000 0.00000 -0.00717
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.02012 0.00000 0.00000 -0.00751 0.00000
|
|
40 14F 0 0.12810 0.00000 0.00000 -0.02556 0.00000
|
|
41 14F+1 0.00000 0.00312 0.00000 0.00000 0.10221
|
|
42 14F-1 0.00000 0.00000 0.00312 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00247 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.00247 0.00000 0.00000 -0.07695
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.15041 0.00000 0.00000 -0.03623 0.00000
|
|
47 2 Cl 1S 0.00089 0.00000 0.00000 -0.02762 0.00000
|
|
48 2S 0.00873 0.00000 0.00000 0.05410 0.00000
|
|
49 3S 0.03087 0.00000 0.00000 -0.32194 0.00000
|
|
50 4S 0.00745 0.00000 0.00000 -0.05646 0.00000
|
|
51 5S -0.22922 0.00000 0.00000 0.78943 0.00000
|
|
52 6S -3.25647 0.00000 0.00000 6.43900 0.00000
|
|
53 7PX 0.00000 -0.05743 0.00000 0.00000 0.01622
|
|
54 7PY 0.00000 0.00000 -0.05743 0.00000 0.00000
|
|
55 7PZ 0.04731 0.00000 0.00000 -0.09790 0.00000
|
|
56 8PX 0.00000 0.06092 0.00000 0.00000 0.02881
|
|
57 8PY 0.00000 0.00000 0.06092 0.00000 0.00000
|
|
58 8PZ -0.05783 0.00000 0.00000 0.24466 0.00000
|
|
59 9PX 0.00000 0.07537 0.00000 0.00000 -0.02610
|
|
60 9PY 0.00000 0.00000 0.07537 0.00000 0.00000
|
|
61 9PZ -0.05606 0.00000 0.00000 0.10274 0.00000
|
|
62 10PX 0.00000 0.15965 0.00000 0.00000 -0.80125
|
|
63 10PY 0.00000 0.00000 0.15965 0.00000 0.00000
|
|
64 10PZ 0.53961 0.00000 0.00000 -1.84223 0.00000
|
|
65 11PX 0.00000 -1.97640 0.00000 0.00000 0.13854
|
|
66 11PY 0.00000 0.00000 -1.97640 0.00000 0.00000
|
|
67 11PZ 1.21306 0.00000 0.00000 -1.23492 0.00000
|
|
68 12D 0 -0.01742 0.00000 0.00000 0.03741 0.00000
|
|
69 12D+1 0.00000 0.00084 0.00000 0.00000 -0.01770
|
|
70 12D-1 0.00000 0.00000 0.00084 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00022 0.00000 0.00000 0.02379
|
|
73 13D 0 -0.07932 0.00000 0.00000 0.09651 0.00000
|
|
74 13D+1 0.00000 -0.06847 0.00000 0.00000 0.02063
|
|
75 13D-1 0.00000 0.00000 -0.06847 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 -0.00053 0.00000 0.00000
|
|
77 13D-2 0.00000 -0.00053 0.00000 0.00000 -0.00233
|
|
78 14D 0 -0.26760 0.00000 0.00000 0.74453 0.00000
|
|
79 14D+1 0.00000 0.30116 0.00000 0.00000 0.27712
|
|
80 14D-1 0.00000 0.00000 0.30116 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 -0.00950 0.00000 0.00000
|
|
82 14D-2 0.00000 -0.00950 0.00000 0.00000 0.24514
|
|
83 15F 0 -0.00223 0.00000 0.00000 0.00212 0.00000
|
|
84 15F+1 0.00000 0.00817 0.00000 0.00000 0.00630
|
|
85 15F-1 0.00000 0.00000 0.00817 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00037 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00037 0.00000 0.00000 0.00536
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00049 0.00000 0.00000 -0.00049 0.00000
|
|
90 16F 0 0.03438 0.00000 0.00000 -0.06519 0.00000
|
|
91 16F+1 0.00000 -0.02231 0.00000 0.00000 -0.04968
|
|
92 16F-1 0.00000 0.00000 -0.02231 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00207 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00207 0.00000 0.00000 -0.03346
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00239 0.00000 0.00000 0.00167 0.00000
|
|
97 3 H 1S 0.00867 0.00000 -0.00777 0.00798 0.00000
|
|
98 2S -0.69304 0.00000 0.28714 -0.17845 0.00000
|
|
99 3S -3.60222 0.00000 3.74299 -2.06922 0.00000
|
|
100 4S -1.53708 0.00000 1.98245 -0.46164 0.00000
|
|
101 5PX 0.00000 -0.00444 0.00000 0.00000 0.00406
|
|
102 5PY 0.00292 0.00000 -0.00052 0.00240 0.00000
|
|
103 5PZ -0.00225 0.00000 0.00139 0.00143 0.00000
|
|
104 6PX 0.00000 0.02708 0.00000 0.00000 0.04521
|
|
105 6PY 0.26385 0.00000 -0.12659 0.07606 0.00000
|
|
106 6PZ -0.09210 0.00000 0.02247 0.02451 0.00000
|
|
107 7PX 0.00000 0.11215 0.00000 0.00000 1.49769
|
|
108 7PY 0.81826 0.00000 -1.03606 0.59909 0.00000
|
|
109 7PZ -0.20137 0.00000 -0.00755 0.01917 0.00000
|
|
110 8D 0 0.00532 0.00000 -0.00277 0.00059 0.00000
|
|
111 8D+1 0.00000 0.00168 0.00000 0.00000 -0.00088
|
|
112 8D-1 0.00789 0.00000 -0.00333 0.00152 0.00000
|
|
113 8D+2 0.01160 0.00000 -0.00542 0.00191 0.00000
|
|
114 8D-2 0.00000 0.00071 0.00000 0.00000 -0.00167
|
|
115 9D 0 0.01703 0.00000 0.00510 0.01487 0.00000
|
|
116 9D+1 0.00000 -0.04645 0.00000 0.00000 0.06207
|
|
117 9D-1 0.00458 0.00000 -0.00674 -0.01631 0.00000
|
|
118 9D+2 0.00604 0.00000 -0.01792 0.00934 0.00000
|
|
119 9D-2 0.00000 -0.02101 0.00000 0.00000 -0.06383
|
|
120 4 H 1S 0.00867 -0.00673 0.00388 0.00798 -0.02756
|
|
121 2S -0.69304 0.24867 -0.14357 -0.17845 0.46149
|
|
122 3S -3.60222 3.24153 -1.87150 -2.06922 4.23696
|
|
123 4S -1.53708 1.71685 -0.99123 -0.46164 2.57052
|
|
124 5PX 0.00253 -0.00150 -0.00170 0.00208 -0.00321
|
|
125 5PY -0.00146 -0.00170 -0.00346 -0.00120 0.00420
|
|
126 5PZ -0.00225 0.00121 -0.00070 0.00143 0.00311
|
|
127 6PX 0.22850 -0.08817 0.06654 0.06587 -0.22617
|
|
128 6PY -0.13193 0.06654 -0.01133 -0.03803 0.15668
|
|
129 6PZ -0.09210 0.01946 -0.01123 0.02451 0.05899
|
|
130 7PX 0.70864 -0.74900 0.49719 0.51883 -1.94675
|
|
131 7PY -0.40913 0.49719 -0.17490 -0.29955 1.98865
|
|
132 7PZ -0.20137 -0.00654 0.00378 0.01917 -0.08359
|
|
133 8D 0 0.00532 -0.00240 0.00138 0.00059 -0.00472
|
|
134 8D+1 0.00683 -0.00208 0.00217 0.00132 -0.00342
|
|
135 8D-1 -0.00394 0.00217 0.00043 -0.00076 0.00146
|
|
136 8D+2 -0.00580 0.00265 -0.00082 -0.00096 0.00372
|
|
137 8D-2 0.01004 -0.00389 0.00265 0.00166 -0.00810
|
|
138 9D 0 0.01703 0.00442 -0.00255 0.01487 -0.11665
|
|
139 9D+1 0.00397 -0.01667 -0.01719 -0.01412 -0.06319
|
|
140 9D-1 -0.00229 -0.01719 -0.03653 0.00815 0.07232
|
|
141 9D+2 -0.00302 -0.00134 -0.02024 -0.00467 0.03386
|
|
142 9D-2 0.00523 -0.01869 -0.00134 0.00809 -0.12247
|
|
143 5 H 1S 0.00867 0.00673 0.00388 0.00798 0.02756
|
|
144 2S -0.69304 -0.24867 -0.14357 -0.17845 -0.46149
|
|
145 3S -3.60222 -3.24153 -1.87150 -2.06922 -4.23696
|
|
146 4S -1.53708 -1.71685 -0.99123 -0.46164 -2.57052
|
|
147 5PX -0.00253 -0.00150 0.00170 -0.00208 -0.00321
|
|
148 5PY -0.00146 0.00170 -0.00346 -0.00120 -0.00420
|
|
149 5PZ -0.00225 -0.00121 -0.00070 0.00143 -0.00311
|
|
150 6PX -0.22850 -0.08817 -0.06654 -0.06587 -0.22617
|
|
151 6PY -0.13193 -0.06654 -0.01133 -0.03803 -0.15668
|
|
152 6PZ -0.09210 -0.01946 -0.01123 0.02451 -0.05899
|
|
153 7PX -0.70864 -0.74900 -0.49719 -0.51883 -1.94675
|
|
154 7PY -0.40913 -0.49719 -0.17490 -0.29955 -1.98865
|
|
155 7PZ -0.20137 0.00654 0.00378 0.01917 0.08359
|
|
156 8D 0 0.00532 0.00240 0.00138 0.00059 0.00472
|
|
157 8D+1 -0.00683 -0.00208 -0.00217 -0.00132 -0.00342
|
|
158 8D-1 -0.00394 -0.00217 0.00043 -0.00076 -0.00146
|
|
159 8D+2 -0.00580 -0.00265 -0.00082 -0.00096 -0.00372
|
|
160 8D-2 -0.01004 -0.00389 -0.00265 -0.00166 -0.00810
|
|
161 9D 0 0.01703 -0.00442 -0.00255 0.01487 0.11665
|
|
162 9D+1 -0.00397 -0.01667 0.01719 0.01412 -0.06319
|
|
163 9D-1 -0.00229 0.01719 -0.03653 0.00815 -0.07232
|
|
164 9D+2 -0.00302 0.00134 -0.02024 -0.00467 -0.03386
|
|
165 9D-2 -0.00523 -0.01869 0.00134 -0.00809 -0.12247
|
|
26 27 28 29 30
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.20699 0.26300 0.27585 0.27585 0.30598
|
|
1 1 C 1S 0.00000 0.01676 0.00000 0.00000 -0.06267
|
|
2 2S 0.00000 -0.03067 0.00000 0.00000 0.14096
|
|
3 3S 0.00000 0.04907 0.00000 0.00000 -0.01127
|
|
4 4S 0.00000 -6.65222 0.00000 0.00000 2.37819
|
|
5 5S 0.00000 -6.24293 0.00000 0.00000 4.53332
|
|
6 6PX 0.00000 0.00000 0.04881 0.00000 0.00000
|
|
7 6PY 0.11621 0.00000 0.00000 0.04881 0.00000
|
|
8 6PZ 0.00000 -0.11112 0.00000 0.00000 0.09807
|
|
9 7PX 0.00000 0.00000 -0.16848 0.00000 0.00000
|
|
10 7PY -0.31434 0.00000 0.00000 -0.16848 0.00000
|
|
11 7PZ 0.00000 -0.16157 0.00000 0.00000 0.08766
|
|
12 8PX 0.00000 0.00000 -1.71376 0.00000 0.00000
|
|
13 8PY -2.72346 0.00000 0.00000 -1.71376 0.00000
|
|
14 8PZ 0.00000 -3.15563 0.00000 0.00000 2.58053
|
|
15 9PX 0.00000 0.00000 2.06782 0.00000 0.00000
|
|
16 9PY -1.40014 0.00000 0.00000 2.06782 0.00000
|
|
17 9PZ 0.00000 -1.88149 0.00000 0.00000 1.41312
|
|
18 10D 0 0.00000 0.01511 0.00000 0.00000 0.00720
|
|
19 10D+1 0.00000 0.00000 0.02487 0.00000 0.00000
|
|
20 10D-1 0.00351 0.00000 0.00000 0.02487 0.00000
|
|
21 10D+2 0.02197 0.00000 0.00000 -0.00762 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00762 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.12124 0.00000 0.00000 -0.17434
|
|
24 11D+1 0.00000 0.00000 -0.09928 0.00000 0.00000
|
|
25 11D-1 0.23201 0.00000 0.00000 -0.09928 0.00000
|
|
26 11D+2 0.17785 0.00000 0.00000 0.44842 0.00000
|
|
27 11D-2 0.00000 0.00000 0.44842 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.78184 0.00000 0.00000 -0.44049
|
|
29 12D+1 0.00000 0.00000 -2.27515 0.00000 0.00000
|
|
30 12D-1 1.34680 0.00000 0.00000 -2.27515 0.00000
|
|
31 12D+2 -1.15940 0.00000 0.00000 2.98370 0.00000
|
|
32 12D-2 0.00000 0.00000 2.98370 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.01988 0.00000 0.00000 0.00581
|
|
34 13F+1 0.00000 0.00000 0.00449 0.00000 0.00000
|
|
35 13F-1 -0.00164 0.00000 0.00000 0.00449 0.00000
|
|
36 13F+2 -0.00717 0.00000 0.00000 -0.01049 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.01049 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.01097 0.00000 0.00000 -0.00621
|
|
40 14F 0 0.00000 -0.09248 0.00000 0.00000 0.08883
|
|
41 14F+1 0.00000 0.00000 0.14804 0.00000 0.00000
|
|
42 14F-1 0.10221 0.00000 0.00000 0.14804 0.00000
|
|
43 14F+2 -0.07695 0.00000 0.00000 -0.05981 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.05981 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.09675 0.00000 0.00000 -0.10712
|
|
47 2 Cl 1S 0.00000 -0.01379 0.00000 0.00000 -0.00737
|
|
48 2S 0.00000 0.00232 0.00000 0.00000 0.05187
|
|
49 3S 0.00000 -0.21708 0.00000 0.00000 -0.01482
|
|
50 4S 0.00000 -0.05984 0.00000 0.00000 -0.00034
|
|
51 5S 0.00000 0.73772 0.00000 0.00000 -1.29973
|
|
52 6S 0.00000 9.64679 0.00000 0.00000 -0.60638
|
|
53 7PX 0.00000 0.00000 0.01801 0.00000 0.00000
|
|
54 7PY 0.01622 0.00000 0.00000 0.01801 0.00000
|
|
55 7PZ 0.00000 0.08239 0.00000 0.00000 -0.03437
|
|
56 8PX 0.00000 0.00000 -0.09130 0.00000 0.00000
|
|
57 8PY 0.02881 0.00000 0.00000 -0.09130 0.00000
|
|
58 8PZ 0.00000 -0.09828 0.00000 0.00000 0.22036
|
|
59 9PX 0.00000 0.00000 -0.01478 0.00000 0.00000
|
|
60 9PY -0.02610 0.00000 0.00000 -0.01478 0.00000
|
|
61 9PZ 0.00000 -0.08723 0.00000 0.00000 0.02097
|
|
62 10PX 0.00000 0.00000 0.51320 0.00000 0.00000
|
|
63 10PY -0.80125 0.00000 0.00000 0.51320 0.00000
|
|
64 10PZ 0.00000 -3.62404 0.00000 0.00000 0.60360
|
|
65 11PX 0.00000 0.00000 -0.92513 0.00000 0.00000
|
|
66 11PY 0.13854 0.00000 0.00000 -0.92513 0.00000
|
|
67 11PZ 0.00000 -1.77202 0.00000 0.00000 -1.07731
|
|
68 12D 0 0.00000 -0.08048 0.00000 0.00000 0.06898
|
|
69 12D+1 0.00000 0.00000 -0.04154 0.00000 0.00000
|
|
70 12D-1 -0.01770 0.00000 0.00000 -0.04154 0.00000
|
|
71 12D+2 0.02379 0.00000 0.00000 -0.01629 0.00000
|
|
72 12D-2 0.00000 0.00000 -0.01629 0.00000 0.00000
|
|
73 13D 0 0.00000 0.09844 0.00000 0.00000 -0.01641
|
|
74 13D+1 0.00000 0.00000 -0.01980 0.00000 0.00000
|
|
75 13D-1 0.02063 0.00000 0.00000 -0.01980 0.00000
|
|
76 13D+2 -0.00233 0.00000 0.00000 -0.00753 0.00000
|
|
77 13D-2 0.00000 0.00000 -0.00753 0.00000 0.00000
|
|
78 14D 0 0.00000 0.82582 0.00000 0.00000 0.40408
|
|
79 14D+1 0.00000 0.00000 -0.28139 0.00000 0.00000
|
|
80 14D-1 0.27712 0.00000 0.00000 -0.28139 0.00000
|
|
81 14D+2 0.24514 0.00000 0.00000 -0.11961 0.00000
|
|
82 14D-2 0.00000 0.00000 -0.11961 0.00000 0.00000
|
|
83 15F 0 0.00000 0.01741 0.00000 0.00000 0.00394
|
|
84 15F+1 0.00000 0.00000 0.00467 0.00000 0.00000
|
|
85 15F-1 0.00630 0.00000 0.00000 0.00467 0.00000
|
|
86 15F+2 0.00536 0.00000 0.00000 0.00294 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00294 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00388 0.00000 0.00000 0.00945
|
|
90 16F 0 0.00000 -0.13741 0.00000 0.00000 -0.05373
|
|
91 16F+1 0.00000 0.00000 -0.01482 0.00000 0.00000
|
|
92 16F-1 -0.04968 0.00000 0.00000 -0.01482 0.00000
|
|
93 16F+2 -0.03346 0.00000 0.00000 -0.00102 0.00000
|
|
94 16F-2 0.00000 0.00000 -0.00102 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.01271 0.00000 0.00000 -0.02226
|
|
97 3 H 1S -0.03182 -0.01630 0.00000 -0.02353 -0.03541
|
|
98 2S 0.53288 0.41013 0.00000 0.56812 -0.34581
|
|
99 3S 4.89242 0.30604 0.00000 5.34724 -2.03892
|
|
100 4S 2.96818 0.10816 0.00000 -1.30283 -0.30141
|
|
101 5PX 0.00000 0.00000 0.00444 0.00000 0.00000
|
|
102 5PY -0.00563 -0.00706 0.00000 -0.00948 -0.00605
|
|
103 5PZ 0.00360 -0.00712 0.00000 -0.00004 0.00737
|
|
104 6PX 0.00000 0.00000 -0.15704 0.00000 0.00000
|
|
105 6PY -0.31663 -0.09796 0.00000 -0.12623 0.12337
|
|
106 6PZ 0.06811 0.06784 0.00000 0.24699 -0.11651
|
|
107 7PX 0.00000 0.00000 -2.92716 0.00000 0.00000
|
|
108 7PY -3.09490 -0.50208 0.00000 -0.88322 -0.67780
|
|
109 7PZ -0.09652 0.04143 0.00000 3.95308 -1.34120
|
|
110 8D 0 -0.00545 0.00016 0.00000 -0.00527 0.00709
|
|
111 8D+1 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
112 8D-1 -0.00426 -0.00009 0.00000 -0.00417 0.00085
|
|
113 8D+2 -0.01025 -0.00538 0.00000 -0.00360 0.00963
|
|
114 8D-2 0.00000 0.00000 0.00692 0.00000 0.00000
|
|
115 9D 0 -0.13470 -0.03632 0.00000 0.16403 -0.09833
|
|
116 9D+1 0.00000 0.00000 0.00240 0.00000 0.00000
|
|
117 9D-1 -0.10494 -0.00658 0.00000 -0.26800 0.11687
|
|
118 9D+2 -0.14201 -0.03802 0.00000 -0.00869 -0.08460
|
|
119 9D-2 0.00000 0.00000 0.18742 0.00000 0.00000
|
|
120 4 H 1S 0.01591 -0.01630 -0.02038 0.01177 -0.03541
|
|
121 2S -0.26644 0.41013 0.49201 -0.28406 -0.34581
|
|
122 3S -2.44621 0.30604 4.63084 -2.67362 -2.03892
|
|
123 4S -1.48409 0.10816 -1.12828 0.65141 -0.30141
|
|
124 5PX 0.00420 -0.00611 -0.00600 0.00603 -0.00524
|
|
125 5PY 0.00164 0.00353 0.00603 0.00096 0.00303
|
|
126 5PZ -0.00180 -0.00712 -0.00004 0.00002 0.00737
|
|
127 6PX 0.15668 -0.08483 -0.13394 -0.01334 0.10684
|
|
128 6PY -0.04525 0.04898 -0.01334 -0.14934 -0.06169
|
|
129 6PZ -0.03406 0.06784 0.21390 -0.12349 -0.11651
|
|
130 7PX 1.98865 -0.43482 -1.39421 -0.88505 -0.58700
|
|
131 7PY 0.34954 0.25104 -0.88505 -2.41617 0.33890
|
|
132 7PZ 0.04826 0.04143 3.42347 -1.97654 -1.34120
|
|
133 8D 0 0.00272 0.00016 -0.00456 0.00263 0.00709
|
|
134 8D+1 0.00146 -0.00008 -0.00311 0.00183 0.00074
|
|
135 8D-1 -0.00173 0.00004 0.00183 -0.00100 -0.00043
|
|
136 8D+2 -0.00381 0.00269 0.00456 0.00429 -0.00481
|
|
137 8D-2 0.00372 -0.00466 -0.00097 0.00456 0.00834
|
|
138 9D 0 0.06735 -0.03632 0.14206 -0.08202 -0.09833
|
|
139 9D+1 0.07232 -0.00570 -0.20040 0.11709 0.10121
|
|
140 9D-1 0.02032 0.00329 0.11709 -0.06520 -0.05843
|
|
141 9D+2 -0.08337 0.01901 0.08492 0.13839 0.04230
|
|
142 9D-2 0.03386 -0.03293 0.04034 0.08492 -0.07326
|
|
143 5 H 1S 0.01591 -0.01630 0.02038 0.01177 -0.03541
|
|
144 2S -0.26644 0.41013 -0.49201 -0.28406 -0.34581
|
|
145 3S -2.44621 0.30604 -4.63084 -2.67362 -2.03892
|
|
146 4S -1.48409 0.10816 1.12828 0.65141 -0.30141
|
|
147 5PX -0.00420 0.00611 -0.00600 -0.00603 0.00524
|
|
148 5PY 0.00164 0.00353 -0.00603 0.00096 0.00303
|
|
149 5PZ -0.00180 -0.00712 0.00004 0.00002 0.00737
|
|
150 6PX -0.15668 0.08483 -0.13394 0.01334 -0.10684
|
|
151 6PY -0.04525 0.04898 0.01334 -0.14934 -0.06169
|
|
152 6PZ -0.03406 0.06784 -0.21390 -0.12349 -0.11651
|
|
153 7PX -1.98865 0.43482 -1.39421 0.88505 0.58700
|
|
154 7PY 0.34954 0.25104 0.88505 -2.41617 0.33890
|
|
155 7PZ 0.04826 0.04143 -3.42347 -1.97654 -1.34120
|
|
156 8D 0 0.00272 0.00016 0.00456 0.00263 0.00709
|
|
157 8D+1 -0.00146 0.00008 -0.00311 -0.00183 -0.00074
|
|
158 8D-1 -0.00173 0.00004 -0.00183 -0.00100 -0.00043
|
|
159 8D+2 -0.00381 0.00269 -0.00456 0.00429 -0.00481
|
|
160 8D-2 -0.00372 0.00466 -0.00097 -0.00456 -0.00834
|
|
161 9D 0 0.06735 -0.03632 -0.14206 -0.08202 -0.09833
|
|
162 9D+1 -0.07232 0.00570 -0.20040 -0.11709 -0.10121
|
|
163 9D-1 0.02032 0.00329 -0.11709 -0.06520 -0.05843
|
|
164 9D+2 -0.08337 0.01901 -0.08492 0.13839 0.04230
|
|
165 9D-2 -0.03386 0.03293 0.04034 -0.08492 0.07326
|
|
31 32 33 34 35
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.33169 0.33169 0.34315 0.34348 0.35472
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.03058 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.03478 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.12741 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.06993 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 11.91703 0.00000
|
|
6 6PX 0.00000 0.05675 0.00000 0.00000 -0.06631
|
|
7 6PY -0.05675 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.06482 0.00000
|
|
9 7PX 0.00000 -0.05943 0.00000 0.00000 -0.05552
|
|
10 7PY 0.05943 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.15250 0.00000
|
|
12 8PX 0.00000 4.98057 0.00000 0.00000 -2.44799
|
|
13 8PY -4.98057 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.68741 0.00000
|
|
15 9PX 0.00000 4.69092 0.00000 0.00000 -2.66207
|
|
16 9PY -4.69092 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.40634 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.01298 0.00000
|
|
19 10D+1 0.00000 0.00130 0.00000 0.00000 0.00194
|
|
20 10D-1 -0.00130 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00816 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00816 0.00000 0.00000 0.01295
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.09047 0.00000
|
|
24 11D+1 0.00000 -0.10774 0.00000 0.00000 -0.19587
|
|
25 11D-1 0.10774 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.17330 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.17330 0.00000 0.00000 -0.43337
|
|
28 12D 0 0.00000 0.00000 0.00000 -1.10983 0.00000
|
|
29 12D+1 0.00000 -0.87063 0.00000 0.00000 -1.12924
|
|
30 12D-1 0.87063 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 2.22608 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 -2.22608 0.00000 0.00000 -2.43849
|
|
33 13F 0 0.00000 0.00000 0.00000 0.01081 0.00000
|
|
34 13F+1 0.00000 -0.00197 0.00000 0.00000 -0.00121
|
|
35 13F-1 0.00197 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00582 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00582 0.00000 0.00000 -0.00159
|
|
38 13F+3 0.00000 0.00000 -0.00936 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.02355 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.17047 0.00000
|
|
41 14F+1 0.00000 -0.03604 0.00000 0.00000 0.03301
|
|
42 14F-1 0.03604 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.01379 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.01379 0.00000 0.00000 0.24395
|
|
45 14F+3 0.00000 0.00000 0.39876 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.12285 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00627 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.02901 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.04594 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.01585 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 1.51206 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 -7.60321 0.00000
|
|
53 7PX 0.00000 -0.01972 0.00000 0.00000 -0.00911
|
|
54 7PY 0.01972 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 -0.04686 0.00000
|
|
56 8PX 0.00000 0.05247 0.00000 0.00000 -0.03324
|
|
57 8PY -0.05247 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 -0.10095 0.00000
|
|
59 9PX 0.00000 0.02296 0.00000 0.00000 0.01605
|
|
60 9PY -0.02296 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.07033 0.00000
|
|
62 10PX 0.00000 -0.19534 0.00000 0.00000 0.73183
|
|
63 10PY 0.19534 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 1.79962 0.00000
|
|
65 11PX 0.00000 -0.80604 0.00000 0.00000 0.48167
|
|
66 11PY 0.80604 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 2.31418 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 -0.01724 0.00000
|
|
69 12D+1 0.00000 0.02208 0.00000 0.00000 0.02045
|
|
70 12D-1 -0.02208 0.00000 0.00000 0.00000 0.00000
|
|
71 12D+2 0.04263 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 -0.04263 0.00000 0.00000 -0.07708
|
|
73 13D 0 0.00000 0.00000 0.00000 -0.06833 0.00000
|
|
74 13D+1 0.00000 0.03667 0.00000 0.00000 -0.00454
|
|
75 13D-1 -0.03667 0.00000 0.00000 0.00000 0.00000
|
|
76 13D+2 0.01619 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 -0.01619 0.00000 0.00000 -0.02074
|
|
78 14D 0 0.00000 0.00000 0.00000 -0.93440 0.00000
|
|
79 14D+1 0.00000 0.31513 0.00000 0.00000 -0.24008
|
|
80 14D-1 -0.31513 0.00000 0.00000 0.00000 0.00000
|
|
81 14D+2 0.03026 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 -0.03026 0.00000 0.00000 -0.29531
|
|
83 15F 0 0.00000 0.00000 0.00000 -0.01739 0.00000
|
|
84 15F+1 0.00000 0.01171 0.00000 0.00000 -0.00863
|
|
85 15F-1 -0.01171 0.00000 0.00000 0.00000 0.00000
|
|
86 15F+2 -0.01318 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.01318 0.00000 0.00000 0.01202
|
|
88 15F+3 0.00000 0.00000 -0.00502 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 -0.00317 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.13934 0.00000
|
|
91 16F+1 0.00000 -0.03988 0.00000 0.00000 0.04364
|
|
92 16F-1 0.03988 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.03946 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 -0.03946 0.00000 0.00000 -0.01743
|
|
95 16F+3 0.00000 0.00000 0.00054 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.01893 0.00000
|
|
97 3 H 1S -0.05876 0.00000 0.00000 0.00372 0.00000
|
|
98 2S 0.58113 0.00000 0.00000 -0.75945 0.00000
|
|
99 3S 5.11665 0.00000 0.00000 -2.47010 0.00000
|
|
100 4S 4.00464 0.00000 0.00000 -0.74938 0.00000
|
|
101 5PX 0.00000 0.00336 -0.01253 0.00000 -0.01210
|
|
102 5PY -0.01050 0.00000 0.00000 0.00083 0.00000
|
|
103 5PZ -0.00357 0.00000 0.00000 -0.00540 0.00000
|
|
104 6PX 0.00000 -0.07714 0.27523 0.00000 0.26144
|
|
105 6PY 0.07460 0.00000 0.00000 0.18829 0.00000
|
|
106 6PZ 0.04686 0.00000 0.00000 -0.00523 0.00000
|
|
107 7PX 0.00000 -0.84505 2.44367 0.00000 3.32482
|
|
108 7PY 1.76991 0.00000 0.00000 -0.90891 0.00000
|
|
109 7PZ 0.29505 0.00000 0.00000 1.29799 0.00000
|
|
110 8D 0 -0.00544 0.00000 0.00000 -0.00164 0.00000
|
|
111 8D+1 0.00000 -0.00242 0.00478 0.00000 -0.00754
|
|
112 8D-1 -0.00015 0.00000 0.00000 0.01199 0.00000
|
|
113 8D+2 -0.00261 0.00000 0.00000 0.01616 0.00000
|
|
114 8D-2 0.00000 -0.00945 0.00940 0.00000 -0.00392
|
|
115 9D 0 0.21392 0.00000 0.00000 0.11641 0.00000
|
|
116 9D+1 0.00000 0.04821 0.11588 0.00000 0.16392
|
|
117 9D-1 0.11553 0.00000 0.00000 -0.15117 0.00000
|
|
118 9D+2 0.26547 0.00000 0.00000 -0.14857 0.00000
|
|
119 9D-2 0.00000 0.15781 -0.38178 0.00000 -0.30300
|
|
120 4 H 1S 0.02938 0.05089 0.00000 0.00372 -0.01026
|
|
121 2S -0.29056 -0.50327 0.00000 -0.75945 -0.48414
|
|
122 3S -2.55833 -4.43115 0.00000 -2.47010 -1.49037
|
|
123 4S -2.00232 -3.46812 0.00000 -0.74938 2.22659
|
|
124 5PX 0.00309 0.00872 0.00626 0.00072 0.00349
|
|
125 5PY -0.00515 -0.00309 0.01085 -0.00042 -0.00900
|
|
126 5PZ 0.00178 0.00309 0.00000 -0.00540 -0.01050
|
|
127 6PX 0.00110 -0.07524 -0.13761 0.16306 0.18276
|
|
128 6PY 0.07651 -0.00110 -0.23835 -0.09414 0.04543
|
|
129 6PZ -0.02343 -0.04058 0.00000 -0.00523 0.08848
|
|
130 7PX -0.40048 -1.53870 -1.22184 -0.78714 1.10829
|
|
131 7PY 1.07627 0.40048 -2.11628 0.45445 1.27972
|
|
132 7PZ -0.14753 -0.25552 0.00000 1.29799 1.07560
|
|
133 8D 0 0.00272 0.00471 0.00000 -0.00164 -0.00061
|
|
134 8D+1 0.00111 -0.00049 -0.00239 0.01038 -0.00017
|
|
135 8D-1 0.00178 -0.00111 -0.00414 -0.00599 -0.00426
|
|
136 8D+2 0.00643 -0.00522 -0.00814 -0.00808 -0.00217
|
|
137 8D-2 0.00522 -0.00041 -0.00470 0.01399 -0.00015
|
|
138 9D 0 -0.10696 -0.18526 0.00000 0.11641 0.05991
|
|
139 9D+1 -0.07090 -0.07460 -0.05794 -0.13091 -0.06027
|
|
140 9D-1 -0.00727 0.07090 -0.10036 0.07558 0.12943
|
|
141 9D+2 -0.05199 0.18329 0.33063 0.07429 -0.16174
|
|
142 9D-2 -0.18329 -0.15965 0.19089 -0.12867 -0.02285
|
|
143 5 H 1S 0.02938 -0.05089 0.00000 0.00372 0.01026
|
|
144 2S -0.29056 0.50327 0.00000 -0.75945 0.48414
|
|
145 3S -2.55833 4.43115 0.00000 -2.47010 1.49037
|
|
146 4S -2.00232 3.46812 0.00000 -0.74938 -2.22659
|
|
147 5PX -0.00309 0.00872 0.00626 -0.00072 0.00349
|
|
148 5PY -0.00515 0.00309 -0.01085 -0.00042 0.00900
|
|
149 5PZ 0.00178 -0.00309 0.00000 -0.00540 0.01050
|
|
150 6PX -0.00110 -0.07524 -0.13761 -0.16306 0.18276
|
|
151 6PY 0.07651 0.00110 0.23835 -0.09414 -0.04543
|
|
152 6PZ -0.02343 0.04058 0.00000 -0.00523 -0.08848
|
|
153 7PX 0.40048 -1.53870 -1.22184 0.78714 1.10829
|
|
154 7PY 1.07627 -0.40048 2.11628 0.45445 -1.27972
|
|
155 7PZ -0.14753 0.25552 0.00000 1.29799 -1.07560
|
|
156 8D 0 0.00272 -0.00471 0.00000 -0.00164 0.00061
|
|
157 8D+1 -0.00111 -0.00049 -0.00239 -0.01038 -0.00017
|
|
158 8D-1 0.00178 0.00111 0.00414 -0.00599 0.00426
|
|
159 8D+2 0.00643 0.00522 0.00814 -0.00808 0.00217
|
|
160 8D-2 -0.00522 -0.00041 -0.00470 -0.01399 -0.00015
|
|
161 9D 0 -0.10696 0.18526 0.00000 0.11641 -0.05991
|
|
162 9D+1 0.07090 -0.07460 -0.05794 0.13091 -0.06027
|
|
163 9D-1 -0.00727 -0.07090 0.10036 0.07558 -0.12943
|
|
164 9D+2 -0.05199 -0.18329 -0.33063 0.07429 0.16174
|
|
165 9D-2 0.18329 -0.15965 0.19089 0.12867 -0.02285
|
|
36 37 38 39 40
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.35472 0.39087 0.42241 0.43730 0.43730
|
|
1 1 C 1S 0.00000 -0.06563 -0.00753 0.00000 0.00000
|
|
2 2S 0.00000 0.23084 0.09456 0.00000 0.00000
|
|
3 3S 0.00000 -0.02566 -0.03148 0.00000 0.00000
|
|
4 4S 0.00000 17.55405 13.11300 0.00000 0.00000
|
|
5 5S 0.00000 9.95813 0.15612 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.11780
|
|
7 6PY 0.06631 0.00000 0.00000 -0.11780 0.00000
|
|
8 6PZ 0.00000 -0.06957 -0.08751 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.35495
|
|
10 7PY 0.05552 0.00000 0.00000 -1.35495 0.00000
|
|
11 7PZ 0.00000 -0.59146 -0.19270 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -13.15173
|
|
13 8PY 2.44799 0.00000 0.00000 -13.15173 0.00000
|
|
14 8PZ 0.00000 -3.77292 -1.91442 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.94998
|
|
16 9PY 2.66207 0.00000 0.00000 -0.94998 0.00000
|
|
17 9PZ 0.00000 -0.42801 -0.76795 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01368 0.02723 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00118
|
|
20 10D-1 -0.00194 0.00000 0.00000 0.00118 0.00000
|
|
21 10D+2 -0.01295 0.00000 0.00000 -0.00314 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00314
|
|
23 11D 0 0.00000 -0.07031 -0.64958 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.57624
|
|
25 11D-1 0.19587 0.00000 0.00000 0.57624 0.00000
|
|
26 11D+2 0.43337 0.00000 0.00000 0.93805 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.93805
|
|
28 12D 0 0.00000 2.05088 -4.76076 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 2.20434
|
|
30 12D-1 1.12924 0.00000 0.00000 2.20434 0.00000
|
|
31 12D+2 2.43849 0.00000 0.00000 3.05347 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 3.05347
|
|
33 13F 0 0.00000 0.02490 0.02420 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00717
|
|
35 13F-1 0.00121 0.00000 0.00000 0.00717 0.00000
|
|
36 13F+2 0.00159 0.00000 0.00000 -0.02975 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.02975
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.03085 -0.03448 0.00000 0.00000
|
|
40 14F 0 0.00000 0.23628 -0.06783 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.09573
|
|
42 14F-1 -0.03301 0.00000 0.00000 0.09573 0.00000
|
|
43 14F+2 -0.24395 0.00000 0.00000 -0.28371 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.28371
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.21907 -0.24863 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00523 0.00680 0.00000 0.00000
|
|
48 2S 0.00000 0.01353 -0.09570 0.00000 0.00000
|
|
49 3S 0.00000 0.11037 -0.07787 0.00000 0.00000
|
|
50 4S 0.00000 0.03210 -0.02852 0.00000 0.00000
|
|
51 5S 0.00000 -1.36621 3.49534 0.00000 0.00000
|
|
52 6S 0.00000 -3.06634 5.93421 0.00000 0.00000
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.03054
|
|
54 7PY 0.00911 0.00000 0.00000 0.03054 0.00000
|
|
55 7PZ 0.00000 0.02159 0.05801 0.00000 0.00000
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 -0.05445
|
|
57 8PY 0.03324 0.00000 0.00000 -0.05445 0.00000
|
|
58 8PZ 0.00000 0.17869 -0.32886 0.00000 0.00000
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 -0.03601
|
|
60 9PY -0.01605 0.00000 0.00000 -0.03601 0.00000
|
|
61 9PZ 0.00000 -0.05113 -0.04697 0.00000 0.00000
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 -0.69550
|
|
63 10PY -0.73183 0.00000 0.00000 -0.69550 0.00000
|
|
64 10PZ 0.00000 0.80517 -2.36895 0.00000 0.00000
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 -0.68813
|
|
66 11PY -0.48167 0.00000 0.00000 -0.68813 0.00000
|
|
67 11PZ 0.00000 0.80601 -0.99000 0.00000 0.00000
|
|
68 12D 0 0.00000 0.01066 -0.00573 0.00000 0.00000
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.03365
|
|
70 12D-1 -0.02045 0.00000 0.00000 0.03365 0.00000
|
|
71 12D+2 0.07708 0.00000 0.00000 0.00818 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00818
|
|
73 13D 0 0.00000 -0.12994 0.09143 0.00000 0.00000
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.01609
|
|
75 13D-1 0.00454 0.00000 0.00000 0.01609 0.00000
|
|
76 13D+2 0.02074 0.00000 0.00000 -0.00616 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00616
|
|
78 14D 0 0.00000 -0.07676 -0.03129 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.44566
|
|
80 14D-1 0.24008 0.00000 0.00000 0.44566 0.00000
|
|
81 14D+2 0.29531 0.00000 0.00000 0.06720 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.06720
|
|
83 15F 0 0.00000 0.00438 -0.03545 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 -0.01183
|
|
85 15F-1 0.00863 0.00000 0.00000 -0.01183 0.00000
|
|
86 15F+2 -0.01202 0.00000 0.00000 0.00308 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00308
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 -0.00537 0.00256 0.00000 0.00000
|
|
90 16F 0 0.00000 0.01117 0.03962 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 -0.02955
|
|
92 16F-1 -0.04364 0.00000 0.00000 -0.02955 0.00000
|
|
93 16F+2 0.01743 0.00000 0.00000 -0.00476 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 -0.00476
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.01681 0.00262 0.00000 0.00000
|
|
97 3 H 1S 0.01185 0.00621 0.01714 0.02729 0.00000
|
|
98 2S 0.55903 -1.14050 -1.02966 2.38335 0.00000
|
|
99 3S 1.72093 -6.23425 -6.23720 29.97602 0.00000
|
|
100 4S -2.57104 -1.02354 -0.38765 2.57876 0.00000
|
|
101 5PX 0.00000 0.00000 0.00000 0.00000 -0.01297
|
|
102 5PY -0.00868 -0.01471 0.00500 0.01078 0.00000
|
|
103 5PZ 0.01212 -0.00255 -0.00120 -0.00389 0.00000
|
|
104 6PX 0.00000 0.00000 0.00000 0.00000 -0.10471
|
|
105 6PY -0.15654 0.44261 0.22502 -0.97000 0.00000
|
|
106 6PZ -0.10217 -0.06880 -0.24802 0.25206 0.00000
|
|
107 7PX 0.00000 0.00000 0.00000 0.00000 -2.02512
|
|
108 7PY -0.36944 2.64255 0.89761 -9.29736 0.00000
|
|
109 7PZ -1.24199 0.83491 -2.73223 2.15694 0.00000
|
|
110 8D 0 0.00070 0.01269 -0.00852 -0.01366 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00257
|
|
112 8D-1 -0.00229 0.01182 0.00796 -0.01809 0.00000
|
|
113 8D+2 -0.00111 0.01056 0.01093 -0.03383 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00600
|
|
115 9D 0 -0.06918 0.03168 0.04549 -0.16997 0.00000
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 -0.04475
|
|
117 9D-1 0.13500 -0.07768 0.20727 -0.15294 0.00000
|
|
118 9D+2 -0.07053 0.17617 -0.08185 -0.31884 0.00000
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.12351
|
|
120 4 H 1S -0.00592 0.00621 0.01714 -0.01364 0.02363
|
|
121 2S -0.27952 -1.14050 -1.02966 -1.19168 2.06404
|
|
122 3S -0.86046 -6.23425 -6.23720 -14.98801 25.95999
|
|
123 4S 1.28552 -1.02354 -0.38765 -1.28938 2.23327
|
|
124 5PX 0.00900 -0.01274 0.00433 -0.01028 0.00484
|
|
125 5PY 0.00690 0.00735 -0.00250 -0.00703 -0.01028
|
|
126 5PZ -0.00606 -0.00255 -0.00120 0.00195 -0.00337
|
|
127 6PX -0.04543 0.38331 0.19487 0.37468 -0.75368
|
|
128 6PY -0.23522 -0.22130 -0.11251 -0.32103 0.37468
|
|
129 6PZ 0.05109 -0.06880 -0.24802 -0.12603 0.21829
|
|
130 7PX -1.27972 2.28852 0.77735 3.14897 -7.47930
|
|
131 7PY -2.58598 -1.32128 -0.44880 -3.84318 3.14897
|
|
132 7PZ 0.62100 0.83491 -2.73223 -1.07847 1.86796
|
|
133 8D 0 -0.00035 0.01269 -0.00852 0.00683 -0.01183
|
|
134 8D+1 0.00426 0.01024 0.00690 0.00672 -0.01421
|
|
135 8D-1 0.00508 -0.00591 -0.00398 -0.00645 0.00672
|
|
136 8D+2 0.00266 -0.00528 -0.00547 -0.00396 0.01725
|
|
137 8D-2 0.00217 0.00914 0.00947 0.01725 -0.02387
|
|
138 9D 0 0.03459 0.03168 0.04549 0.08499 -0.14720
|
|
139 9D+1 -0.12943 -0.06727 0.17950 0.04685 -0.12589
|
|
140 9D-1 -0.08919 0.03884 -0.10364 -0.07180 0.04685
|
|
141 9D+2 0.20962 -0.08809 0.04092 0.01292 0.19154
|
|
142 9D-2 0.16174 0.15257 -0.07088 0.19154 -0.20825
|
|
143 5 H 1S -0.00592 0.00621 0.01714 -0.01364 -0.02363
|
|
144 2S -0.27952 -1.14050 -1.02966 -1.19168 -2.06404
|
|
145 3S -0.86046 -6.23425 -6.23720 -14.98801 -25.95999
|
|
146 4S 1.28552 -1.02354 -0.38765 -1.28938 -2.23327
|
|
147 5PX -0.00900 0.01274 -0.00433 0.01028 0.00484
|
|
148 5PY 0.00690 0.00735 -0.00250 -0.00703 0.01028
|
|
149 5PZ -0.00606 -0.00255 -0.00120 0.00195 0.00337
|
|
150 6PX 0.04543 -0.38331 -0.19487 -0.37468 -0.75368
|
|
151 6PY -0.23522 -0.22130 -0.11251 -0.32103 -0.37468
|
|
152 6PZ 0.05109 -0.06880 -0.24802 -0.12603 -0.21829
|
|
153 7PX 1.27972 -2.28852 -0.77735 -3.14897 -7.47930
|
|
154 7PY -2.58598 -1.32128 -0.44880 -3.84318 -3.14897
|
|
155 7PZ 0.62100 0.83491 -2.73223 -1.07847 -1.86796
|
|
156 8D 0 -0.00035 0.01269 -0.00852 0.00683 0.01183
|
|
157 8D+1 -0.00426 -0.01024 -0.00690 -0.00672 -0.01421
|
|
158 8D-1 0.00508 -0.00591 -0.00398 -0.00645 -0.00672
|
|
159 8D+2 0.00266 -0.00528 -0.00547 -0.00396 -0.01725
|
|
160 8D-2 -0.00217 -0.00914 -0.00947 -0.01725 -0.02387
|
|
161 9D 0 0.03459 0.03168 0.04549 0.08499 0.14720
|
|
162 9D+1 0.12943 0.06727 -0.17950 -0.04685 -0.12589
|
|
163 9D-1 -0.08919 0.03884 -0.10364 -0.07180 -0.04685
|
|
164 9D+2 0.20962 -0.08809 0.04092 0.01292 -0.19154
|
|
165 9D-2 -0.16174 -0.15257 0.07088 -0.19154 -0.20825
|
|
41 42 43 44 45
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.45270 0.45270 0.49353 0.49353 0.50790
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00646 0.00000 0.04711 0.05522
|
|
7 6PY 0.00646 0.00000 0.04711 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.04827 0.00000 0.15165 -0.04033
|
|
10 7PY -0.04827 0.00000 0.15165 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -1.63388 0.00000 2.83897 -3.78775
|
|
13 8PY -1.63388 0.00000 2.83897 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.46626 0.00000 -0.62942 1.75197
|
|
16 9PY -0.46626 0.00000 -0.62942 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 0.00961 0.00000 -0.00756 -0.00824
|
|
20 10D-1 0.00961 0.00000 -0.00756 0.00000 0.00000
|
|
21 10D+2 0.00611 0.00000 -0.00850 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00611 0.00000 -0.00850 0.00947
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.38622 0.00000 0.15147 0.04148
|
|
25 11D-1 0.38622 0.00000 0.15147 0.00000 0.00000
|
|
26 11D+2 0.07988 0.00000 -0.21797 0.00000 0.00000
|
|
27 11D-2 0.00000 0.07988 0.00000 -0.21797 0.75494
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 2.65828 0.00000 6.94812 -3.09642
|
|
30 12D-1 2.65828 0.00000 6.94812 0.00000 0.00000
|
|
31 12D+2 -0.04736 0.00000 -3.41387 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.04736 0.00000 -3.41387 8.83475
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00975 0.00000 -0.02793 0.01589
|
|
35 13F-1 0.00975 0.00000 -0.02793 0.00000 0.00000
|
|
36 13F+2 -0.01020 0.00000 -0.00184 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.01020 0.00000 -0.00184 -0.01758
|
|
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 -0.16134 0.00000 0.22093 -0.09006
|
|
42 14F-1 -0.16134 0.00000 0.22093 0.00000 0.00000
|
|
43 14F+2 -0.09657 0.00000 0.08348 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.09657 0.00000 0.08348 -0.14014
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 0.01211 0.00000 0.07613 0.00402
|
|
54 7PY 0.01211 0.00000 0.07613 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 0.04428 0.00000 -0.12047 -0.11877
|
|
57 8PY 0.04428 0.00000 -0.12047 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 -0.02534 0.00000 -0.08602 0.00635
|
|
60 9PY -0.02534 0.00000 -0.08602 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10PX 0.00000 -0.67886 0.00000 -3.22542 1.51743
|
|
63 10PY -0.67886 0.00000 -3.22542 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 11PX 0.00000 0.70679 0.00000 -0.74451 -0.68567
|
|
66 11PY 0.70679 0.00000 -0.74451 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D+1 0.00000 -0.11487 0.00000 0.05754 0.07567
|
|
70 12D-1 -0.11487 0.00000 0.05754 0.00000 0.00000
|
|
71 12D+2 -0.08202 0.00000 -0.05606 0.00000 0.00000
|
|
72 12D-2 0.00000 -0.08202 0.00000 -0.05606 -0.06623
|
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D+1 0.00000 -0.04093 0.00000 -0.01549 -0.04949
|
|
75 13D-1 -0.04093 0.00000 -0.01549 0.00000 0.00000
|
|
76 13D+2 0.04952 0.00000 0.00264 0.00000 0.00000
|
|
77 13D-2 0.00000 0.04952 0.00000 0.00264 0.09796
|
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D+1 0.00000 -0.76153 0.00000 2.39533 -0.15646
|
|
80 14D-1 -0.76153 0.00000 2.39533 0.00000 0.00000
|
|
81 14D+2 -0.75858 0.00000 -0.38779 0.00000 0.00000
|
|
82 14D-2 0.00000 -0.75858 0.00000 -0.38779 -1.15828
|
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F+1 0.00000 -0.01351 0.00000 0.04330 -0.01441
|
|
85 15F-1 -0.01351 0.00000 0.04330 0.00000 0.00000
|
|
86 15F+2 -0.01073 0.00000 -0.00198 0.00000 0.00000
|
|
87 15F-2 0.00000 -0.01073 0.00000 -0.00198 -0.02654
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 16F+1 0.00000 0.06393 0.00000 -0.24215 0.09063
|
|
92 16F-1 0.06393 0.00000 -0.24215 0.00000 0.00000
|
|
93 16F+2 0.02835 0.00000 0.00694 0.00000 0.00000
|
|
94 16F-2 0.00000 0.02835 0.00000 0.00694 0.07867
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 3 H 1S -0.04897 0.00000 0.01524 0.00000 0.00000
|
|
98 2S 0.22980 0.00000 -0.05878 0.00000 0.00000
|
|
99 3S 4.16539 0.00000 -5.86418 0.00000 0.00000
|
|
100 4S -0.03865 0.00000 0.77342 0.00000 0.00000
|
|
101 5PX 0.00000 -0.00502 0.00000 -0.01077 0.02163
|
|
102 5PY 0.00550 0.00000 -0.00818 0.00000 0.00000
|
|
103 5PZ 0.01561 0.00000 0.01475 0.00000 0.00000
|
|
104 6PX 0.00000 0.03459 0.00000 0.14894 -0.25992
|
|
105 6PY -0.21370 0.00000 0.15317 0.00000 0.00000
|
|
106 6PZ -0.16712 0.00000 -0.11286 0.00000 0.00000
|
|
107 7PX 0.00000 0.11942 0.00000 3.90609 -7.48866
|
|
108 7PY -1.68540 0.00000 1.34263 0.00000 0.00000
|
|
109 7PZ -3.07652 0.00000 -4.82287 0.00000 0.00000
|
|
110 8D 0 0.00367 0.00000 -0.00467 0.00000 0.00000
|
|
111 8D+1 0.00000 0.00130 0.00000 0.01222 0.00000
|
|
112 8D-1 -0.00353 0.00000 0.00792 0.00000 0.00000
|
|
113 8D+2 -0.00599 0.00000 0.00211 0.00000 0.00000
|
|
114 8D-2 0.00000 -0.00365 0.00000 0.00252 0.00394
|
|
115 9D 0 -0.23267 0.00000 -0.03318 0.00000 0.00000
|
|
116 9D+1 0.00000 -0.07825 0.00000 -0.14490 -0.16616
|
|
117 9D-1 0.32060 0.00000 0.03167 0.00000 0.00000
|
|
118 9D+2 -0.07833 0.00000 0.12188 0.00000 0.00000
|
|
119 9D-2 0.00000 0.01516 0.00000 -0.21260 0.37215
|
|
120 4 H 1S 0.02449 -0.04241 -0.00762 0.01320 -0.03333
|
|
121 2S -0.11490 0.19901 0.02939 -0.05091 0.78635
|
|
122 3S -2.08270 3.60734 2.93209 -5.07853 14.22102
|
|
123 4S 0.01933 -0.03348 -0.38671 0.66981 -1.22033
|
|
124 5PX -0.00456 0.00287 -0.00112 -0.00882 -0.00393
|
|
125 5PY -0.00239 -0.00456 -0.01012 -0.00112 0.01475
|
|
126 5PZ -0.00781 0.01352 -0.00738 0.01278 -0.01226
|
|
127 6PX 0.10751 -0.15163 -0.00183 0.15211 -0.28643
|
|
128 6PY -0.02748 0.10751 0.15000 -0.00183 0.01531
|
|
129 6PZ 0.08356 -0.14473 0.05643 -0.09774 0.16209
|
|
130 7PX 0.78151 -1.23419 1.11001 1.98349 -3.71882
|
|
131 7PY -0.33179 0.78151 3.26522 1.11001 -2.17652
|
|
132 7PZ 1.53826 -2.66434 2.41144 -4.17673 3.13797
|
|
133 8D 0 -0.00183 0.00318 0.00233 -0.00404 -0.00212
|
|
134 8D+1 0.00209 -0.00232 0.00186 0.00900 -0.00826
|
|
135 8D-1 0.00009 0.00209 0.01114 0.00186 0.00476
|
|
136 8D+2 -0.00424 0.00102 0.00242 0.00018 0.00527
|
|
137 8D-2 0.00102 -0.00541 0.00018 0.00221 -0.00519
|
|
138 9D 0 0.11633 -0.20150 0.01659 -0.02874 0.12641
|
|
139 9D+1 -0.17271 0.22089 -0.07645 -0.01248 -0.00893
|
|
140 9D-1 0.02147 -0.17271 -0.10076 -0.07645 -0.09078
|
|
141 9D+2 -0.00821 0.04048 -0.12898 -0.14484 0.17267
|
|
142 9D-2 0.04048 -0.05496 -0.14484 0.03826 0.07308
|
|
143 5 H 1S 0.02449 0.04241 -0.00762 -0.01320 0.03333
|
|
144 2S -0.11490 -0.19901 0.02939 0.05091 -0.78635
|
|
145 3S -2.08270 -3.60734 2.93209 5.07853 -14.22102
|
|
146 4S 0.01933 0.03348 -0.38671 -0.66981 1.22033
|
|
147 5PX 0.00456 0.00287 0.00112 -0.00882 -0.00393
|
|
148 5PY -0.00239 0.00456 -0.01012 0.00112 -0.01475
|
|
149 5PZ -0.00781 -0.01352 -0.00738 -0.01278 0.01226
|
|
150 6PX -0.10751 -0.15163 0.00183 0.15211 -0.28643
|
|
151 6PY -0.02748 -0.10751 0.15000 0.00183 -0.01531
|
|
152 6PZ 0.08356 0.14473 0.05643 0.09774 -0.16209
|
|
153 7PX -0.78151 -1.23419 -1.11001 1.98349 -3.71882
|
|
154 7PY -0.33179 -0.78151 3.26522 -1.11001 2.17652
|
|
155 7PZ 1.53826 2.66434 2.41144 4.17673 -3.13797
|
|
156 8D 0 -0.00183 -0.00318 0.00233 0.00404 0.00212
|
|
157 8D+1 -0.00209 -0.00232 -0.00186 0.00900 -0.00826
|
|
158 8D-1 0.00009 -0.00209 0.01114 -0.00186 -0.00476
|
|
159 8D+2 -0.00424 -0.00102 0.00242 -0.00018 -0.00527
|
|
160 8D-2 -0.00102 -0.00541 -0.00018 0.00221 -0.00519
|
|
161 9D 0 0.11633 0.20150 0.01659 0.02874 -0.12641
|
|
162 9D+1 0.17271 0.22089 0.07645 -0.01248 -0.00893
|
|
163 9D-1 0.02147 0.17271 -0.10076 0.07645 0.09078
|
|
164 9D+2 -0.00821 -0.04048 -0.12898 0.14484 -0.17267
|
|
165 9D-2 -0.04048 -0.05496 0.14484 0.03826 0.07308
|
|
46 47 48 49 50
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.50790 0.51126 0.66167 0.66167 0.71226
|
|
1 1 C 1S 0.00000 -0.03379 0.00000 0.00000 0.02488
|
|
2 2S 0.00000 0.11217 0.00000 0.00000 -0.16213
|
|
3 3S 0.00000 0.00713 0.00000 0.00000 -0.13234
|
|
4 4S 0.00000 9.41725 0.00000 0.00000 6.02802
|
|
5 5S 0.00000 2.35520 0.00000 0.00000 4.24932
|
|
6 6PX 0.00000 0.00000 0.00000 0.05545 0.00000
|
|
7 6PY 0.05522 0.00000 0.05545 0.00000 0.00000
|
|
8 6PZ 0.00000 0.07246 0.00000 0.00000 -0.20679
|
|
9 7PX 0.00000 0.00000 0.00000 0.42756 0.00000
|
|
10 7PY -0.04033 0.00000 0.42756 0.00000 0.00000
|
|
11 7PZ 0.00000 0.12289 0.00000 0.00000 -0.42374
|
|
12 8PX 0.00000 0.00000 0.00000 1.36731 0.00000
|
|
13 8PY -3.78775 0.00000 1.36731 0.00000 0.00000
|
|
14 8PZ 0.00000 6.50998 0.00000 0.00000 10.17829
|
|
15 9PX 0.00000 0.00000 0.00000 0.61557 0.00000
|
|
16 9PY 1.75197 0.00000 0.61557 0.00000 0.00000
|
|
17 9PZ 0.00000 1.25649 0.00000 0.00000 2.17900
|
|
18 10D 0 0.00000 -0.02481 0.00000 0.00000 -0.05146
|
|
19 10D+1 0.00000 0.00000 0.00000 0.02700 0.00000
|
|
20 10D-1 -0.00824 0.00000 0.02700 0.00000 0.00000
|
|
21 10D+2 0.00947 0.00000 0.02960 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.02960 0.00000
|
|
23 11D 0 0.00000 -0.15255 0.00000 0.00000 0.23040
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.08503 0.00000
|
|
25 11D-1 0.04148 0.00000 -0.08503 0.00000 0.00000
|
|
26 11D+2 0.75494 0.00000 -0.46873 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.46873 0.00000
|
|
28 12D 0 0.00000 0.29740 0.00000 0.00000 1.81935
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.63015 0.00000
|
|
30 12D-1 -3.09642 0.00000 -1.63015 0.00000 0.00000
|
|
31 12D+2 8.83475 0.00000 -1.72891 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -1.72891 0.00000
|
|
33 13F 0 0.00000 -0.00769 0.00000 0.00000 0.02580
|
|
34 13F+1 0.00000 0.00000 0.00000 0.02917 0.00000
|
|
35 13F-1 0.01589 0.00000 0.02917 0.00000 0.00000
|
|
36 13F+2 -0.01758 0.00000 0.00083 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00083 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.01368 0.00000 0.00000 -0.01389
|
|
40 14F 0 0.00000 0.06375 0.00000 0.00000 0.24074
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.57137 0.00000
|
|
42 14F-1 -0.09006 0.00000 -0.57137 0.00000 0.00000
|
|
43 14F+2 -0.14014 0.00000 0.32837 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.32837 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.05760 0.00000 0.00000 -0.14586
|
|
47 2 Cl 1S 0.00000 -0.00854 0.00000 0.00000 -0.00598
|
|
48 2S 0.00000 0.14808 0.00000 0.00000 0.13051
|
|
49 3S 0.00000 0.14111 0.00000 0.00000 0.16674
|
|
50 4S 0.00000 0.00189 0.00000 0.00000 0.09225
|
|
51 5S 0.00000 -2.69529 0.00000 0.00000 -5.58230
|
|
52 6S 0.00000 -5.54198 0.00000 0.00000 -8.11960
|
|
53 7PX 0.00000 0.00000 0.00000 0.10702 0.00000
|
|
54 7PY 0.00402 0.00000 0.10702 0.00000 0.00000
|
|
55 7PZ 0.00000 -0.08820 0.00000 0.00000 0.11375
|
|
56 8PX 0.00000 0.00000 0.00000 -0.73140 0.00000
|
|
57 8PY -0.11877 0.00000 -0.73140 0.00000 0.00000
|
|
58 8PZ 0.00000 0.25117 0.00000 0.00000 -0.20050
|
|
59 9PX 0.00000 0.00000 0.00000 -0.07406 0.00000
|
|
60 9PY 0.00635 0.00000 -0.07406 0.00000 0.00000
|
|
61 9PZ 0.00000 0.08645 0.00000 0.00000 -0.15666
|
|
62 10PX 0.00000 0.00000 0.00000 2.09854 0.00000
|
|
63 10PY 1.51743 0.00000 2.09854 0.00000 0.00000
|
|
64 10PZ 0.00000 3.77440 0.00000 0.00000 6.26555
|
|
65 11PX 0.00000 0.00000 0.00000 -0.56102 0.00000
|
|
66 11PY -0.68567 0.00000 -0.56102 0.00000 0.00000
|
|
67 11PZ 0.00000 1.12996 0.00000 0.00000 0.39884
|
|
68 12D 0 0.00000 -0.09027 0.00000 0.00000 0.01296
|
|
69 12D+1 0.00000 0.00000 0.00000 0.01859 0.00000
|
|
70 12D-1 0.07567 0.00000 0.01859 0.00000 0.00000
|
|
71 12D+2 -0.06623 0.00000 0.05028 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.05028 0.00000
|
|
73 13D 0 0.00000 0.07686 0.00000 0.00000 -0.69866
|
|
74 13D+1 0.00000 0.00000 0.00000 -0.37349 0.00000
|
|
75 13D-1 -0.04949 0.00000 -0.37349 0.00000 0.00000
|
|
76 13D+2 0.09796 0.00000 -0.00775 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 -0.00775 0.00000
|
|
78 14D 0 0.00000 -2.40637 0.00000 0.00000 -0.54189
|
|
79 14D+1 0.00000 0.00000 0.00000 -0.16933 0.00000
|
|
80 14D-1 -0.15646 0.00000 -0.16933 0.00000 0.00000
|
|
81 14D+2 -1.15828 0.00000 0.50609 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.50609 0.00000
|
|
83 15F 0 0.00000 -0.03341 0.00000 0.00000 0.02728
|
|
84 15F+1 0.00000 0.00000 0.00000 -0.00493 0.00000
|
|
85 15F-1 -0.01441 0.00000 -0.00493 0.00000 0.00000
|
|
86 15F+2 -0.02654 0.00000 0.00642 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00642 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00295 0.00000 0.00000 0.00120
|
|
90 16F 0 0.00000 0.13040 0.00000 0.00000 0.15561
|
|
91 16F+1 0.00000 0.00000 0.00000 0.18805 0.00000
|
|
92 16F-1 0.09063 0.00000 0.18805 0.00000 0.00000
|
|
93 16F+2 0.07867 0.00000 0.01540 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.01540 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.00919 0.00000 0.00000 -0.00177
|
|
97 3 H 1S -0.03849 0.01695 -0.07570 0.00000 0.02909
|
|
98 2S 0.90799 -0.27536 -1.91216 0.00000 -0.31742
|
|
99 3S 16.42101 -0.63653 -1.32570 0.00000 1.00314
|
|
100 4S -1.40912 0.02358 -0.31985 0.00000 0.06571
|
|
101 5PX 0.00000 0.00000 0.00000 -0.01083 0.00000
|
|
102 5PY -0.01245 -0.00278 0.03311 0.00000 0.00298
|
|
103 5PZ -0.01415 0.01296 0.00301 0.00000 0.02885
|
|
104 6PX 0.00000 0.00000 0.00000 0.29210 0.00000
|
|
105 6PY -0.29527 0.12135 -0.02194 0.00000 0.14590
|
|
106 6PZ 0.18716 -0.11942 -0.12446 0.00000 -0.25304
|
|
107 7PX 0.00000 0.00000 0.00000 0.16289 0.00000
|
|
108 7PY -2.46221 0.28365 -0.66414 0.00000 -0.36286
|
|
109 7PZ 3.62342 -1.41410 0.39254 0.00000 -0.91252
|
|
110 8D 0 -0.00245 0.00238 0.00851 0.00000 0.00598
|
|
111 8D+1 0.00000 0.00000 0.00000 -0.00211 0.00000
|
|
112 8D-1 -0.01101 -0.00200 -0.00896 0.00000 -0.00210
|
|
113 8D+2 -0.00823 0.00471 0.00002 0.00000 0.01346
|
|
114 8D-2 0.00000 0.00000 0.00000 -0.01897 0.00000
|
|
115 9D 0 0.14596 -0.01667 -0.01372 0.00000 -0.10209
|
|
116 9D+1 0.00000 0.00000 0.00000 -0.09983 0.00000
|
|
117 9D-1 0.04348 0.16916 0.30860 0.00000 0.23171
|
|
118 9D+2 -0.02660 -0.01329 -0.10465 0.00000 0.00466
|
|
119 9D-2 0.00000 0.00000 0.00000 -0.10777 0.00000
|
|
120 4 H 1S 0.01925 0.01695 0.03785 -0.06556 0.02909
|
|
121 2S -0.45400 -0.27536 0.95608 -1.65598 -0.31742
|
|
122 3S -8.21051 -0.63653 0.66285 -1.14809 1.00314
|
|
123 4S 0.70456 0.02358 0.15992 -0.27700 0.06571
|
|
124 5PX 0.01475 -0.00241 -0.01902 0.02212 0.00258
|
|
125 5PY 0.01311 0.00139 0.00016 -0.01902 -0.00149
|
|
126 5PZ 0.00708 0.01296 -0.00151 0.00261 0.02885
|
|
127 6PX 0.01531 0.10510 0.13598 0.05657 0.12636
|
|
128 6PY -0.26876 -0.06068 0.21359 0.13598 -0.07295
|
|
129 6PZ -0.09358 -0.11942 0.06223 -0.10778 -0.25304
|
|
130 7PX -2.17652 0.24565 0.35811 -0.45738 -0.31425
|
|
131 7PY -6.23205 -0.14182 -0.04387 0.35811 0.18143
|
|
132 7PZ -1.81171 -1.41410 -0.19627 0.33995 -0.91252
|
|
133 8D 0 0.00123 0.00238 -0.00426 0.00737 0.00598
|
|
134 8D+1 0.00476 -0.00173 0.00297 -0.00724 -0.00182
|
|
135 8D-1 -0.00276 0.00100 -0.00382 0.00297 0.00105
|
|
136 8D+2 0.00090 -0.00235 -0.01422 -0.00822 -0.00673
|
|
137 8D-2 0.00527 0.00408 -0.00822 -0.00473 0.01165
|
|
138 9D 0 -0.07298 -0.01667 0.00686 -0.01189 -0.10209
|
|
139 9D+1 -0.09078 0.14649 -0.17686 0.20649 0.20067
|
|
140 9D-1 -0.11375 -0.08458 0.00228 -0.17686 -0.11585
|
|
141 9D+2 0.27246 0.00665 -0.10699 -0.00135 -0.00233
|
|
142 9D-2 0.17267 -0.01151 -0.00135 -0.10543 0.00404
|
|
143 5 H 1S 0.01925 0.01695 0.03785 0.06556 0.02909
|
|
144 2S -0.45400 -0.27536 0.95608 1.65598 -0.31742
|
|
145 3S -8.21051 -0.63653 0.66285 1.14809 1.00314
|
|
146 4S 0.70456 0.02358 0.15992 0.27700 0.06571
|
|
147 5PX -0.01475 0.00241 0.01902 0.02212 -0.00258
|
|
148 5PY 0.01311 0.00139 0.00016 0.01902 -0.00149
|
|
149 5PZ 0.00708 0.01296 -0.00151 -0.00261 0.02885
|
|
150 6PX -0.01531 -0.10510 -0.13598 0.05657 -0.12636
|
|
151 6PY -0.26876 -0.06068 0.21359 -0.13598 -0.07295
|
|
152 6PZ -0.09358 -0.11942 0.06223 0.10778 -0.25304
|
|
153 7PX 2.17652 -0.24565 -0.35811 -0.45738 0.31425
|
|
154 7PY -6.23205 -0.14182 -0.04387 -0.35811 0.18143
|
|
155 7PZ -1.81171 -1.41410 -0.19627 -0.33995 -0.91252
|
|
156 8D 0 0.00123 0.00238 -0.00426 -0.00737 0.00598
|
|
157 8D+1 -0.00476 0.00173 -0.00297 -0.00724 0.00182
|
|
158 8D-1 -0.00276 0.00100 -0.00382 -0.00297 0.00105
|
|
159 8D+2 0.00090 -0.00235 -0.01422 0.00822 -0.00673
|
|
160 8D-2 -0.00527 -0.00408 0.00822 -0.00473 -0.01165
|
|
161 9D 0 -0.07298 -0.01667 0.00686 0.01189 -0.10209
|
|
162 9D+1 0.09078 -0.14649 0.17686 0.20649 -0.20067
|
|
163 9D-1 -0.11375 -0.08458 0.00228 0.17686 -0.11585
|
|
164 9D+2 0.27246 0.00665 -0.10699 0.00135 -0.00233
|
|
165 9D-2 -0.17267 0.01151 0.00135 -0.10543 -0.00404
|
|
51 52 53 54 55
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.74080 0.78143 0.78143 0.79883 0.86181
|
|
1 1 C 1S 0.05971 0.00000 0.00000 0.04059 0.00000
|
|
2 2S -0.23871 0.00000 0.00000 -0.37358 0.00000
|
|
3 3S -0.14229 0.00000 0.00000 -0.52292 0.00000
|
|
4 4S 3.40645 0.00000 0.00000 26.73470 0.00000
|
|
5 5S 2.65394 0.00000 0.00000 12.50351 0.00000
|
|
6 6PX 0.00000 0.00000 -0.19188 0.00000 0.00000
|
|
7 6PY 0.00000 -0.19188 0.00000 0.00000 0.21639
|
|
8 6PZ 0.05823 0.00000 0.00000 0.13462 0.00000
|
|
9 7PX 0.00000 0.00000 -0.21495 0.00000 0.00000
|
|
10 7PY 0.00000 -0.21495 0.00000 0.00000 -0.46978
|
|
11 7PZ -0.49042 0.00000 0.00000 -0.26094 0.00000
|
|
12 8PX 0.00000 0.00000 15.64839 0.00000 0.00000
|
|
13 8PY 0.00000 15.64839 0.00000 0.00000 -10.87084
|
|
14 8PZ -2.09943 0.00000 0.00000 -2.09097 0.00000
|
|
15 9PX 0.00000 0.00000 3.31639 0.00000 0.00000
|
|
16 9PY 0.00000 3.31639 0.00000 0.00000 -1.95687
|
|
17 9PZ -0.29650 0.00000 0.00000 0.26187 0.00000
|
|
18 10D 0 -0.03328 0.00000 0.00000 -0.01910 0.00000
|
|
19 10D+1 0.00000 0.00000 0.01418 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01418 0.00000 0.00000 0.01626
|
|
21 10D+2 0.00000 0.02854 0.00000 0.00000 0.04263
|
|
22 10D-2 0.00000 0.00000 0.02854 0.00000 0.00000
|
|
23 11D 0 -0.68125 0.00000 0.00000 -0.41746 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.29777 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.29777 0.00000 0.00000 0.63914
|
|
26 11D+2 0.00000 -0.52069 0.00000 0.00000 0.04651
|
|
27 11D-2 0.00000 0.00000 -0.52069 0.00000 0.00000
|
|
28 12D 0 -0.32555 0.00000 0.00000 0.25229 0.00000
|
|
29 12D+1 0.00000 0.00000 0.89176 0.00000 0.00000
|
|
30 12D-1 0.00000 0.89176 0.00000 0.00000 2.22281
|
|
31 12D+2 0.00000 -3.86581 0.00000 0.00000 0.05115
|
|
32 12D-2 0.00000 0.00000 -3.86581 0.00000 0.00000
|
|
33 13F 0 0.00484 0.00000 0.00000 0.07659 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.02825 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.02825 0.00000 0.00000 -0.00589
|
|
36 13F+2 0.00000 0.02893 0.00000 0.00000 -0.00665
|
|
37 13F-2 0.00000 0.00000 0.02893 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.04227 0.00000 0.00000 -0.09749 0.00000
|
|
40 14F 0 0.30741 0.00000 0.00000 0.60537 0.00000
|
|
41 14F+1 0.00000 0.00000 0.11718 0.00000 0.00000
|
|
42 14F-1 0.00000 0.11718 0.00000 0.00000 0.35429
|
|
43 14F+2 0.00000 0.11800 0.00000 0.00000 0.03339
|
|
44 14F-2 0.00000 0.00000 0.11800 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.14836 0.00000 0.00000 -0.86726 0.00000
|
|
47 2 Cl 1S 0.02339 0.00000 0.00000 -0.00835 0.00000
|
|
48 2S -0.10520 0.00000 0.00000 0.15353 0.00000
|
|
49 3S 0.17190 0.00000 0.00000 0.15900 0.00000
|
|
50 4S 0.02468 0.00000 0.00000 0.03816 0.00000
|
|
51 5S -0.00051 0.00000 0.00000 -1.77577 0.00000
|
|
52 6S 4.66355 0.00000 0.00000 -11.30389 0.00000
|
|
53 7PX 0.00000 0.00000 -0.01403 0.00000 0.00000
|
|
54 7PY 0.00000 -0.01403 0.00000 0.00000 -0.04405
|
|
55 7PZ 0.01899 0.00000 0.00000 0.06313 0.00000
|
|
56 8PX 0.00000 0.00000 0.42280 0.00000 0.00000
|
|
57 8PY 0.00000 0.42280 0.00000 0.00000 0.72092
|
|
58 8PZ 0.65406 0.00000 0.00000 -0.84512 0.00000
|
|
59 9PX 0.00000 0.00000 -0.02280 0.00000 0.00000
|
|
60 9PY 0.00000 -0.02280 0.00000 0.00000 -0.01370
|
|
61 9PZ -0.07650 0.00000 0.00000 -0.03317 0.00000
|
|
62 10PX 0.00000 0.00000 -3.10247 0.00000 0.00000
|
|
63 10PY 0.00000 -3.10247 0.00000 0.00000 -2.32735
|
|
64 10PZ -3.76382 0.00000 0.00000 7.57124 0.00000
|
|
65 11PX 0.00000 0.00000 -0.52057 0.00000 0.00000
|
|
66 11PY 0.00000 -0.52057 0.00000 0.00000 0.19621
|
|
67 11PZ -1.04803 0.00000 0.00000 2.19402 0.00000
|
|
68 12D 0 -0.03541 0.00000 0.00000 0.06802 0.00000
|
|
69 12D+1 0.00000 0.00000 -0.03778 0.00000 0.00000
|
|
70 12D-1 0.00000 -0.03778 0.00000 0.00000 0.01192
|
|
71 12D+2 0.00000 0.00005 0.00000 0.00000 0.01890
|
|
72 12D-2 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
73 13D 0 -0.01857 0.00000 0.00000 -0.22166 0.00000
|
|
74 13D+1 0.00000 0.00000 -0.11381 0.00000 0.00000
|
|
75 13D-1 0.00000 -0.11381 0.00000 0.00000 -0.15792
|
|
76 13D+2 0.00000 0.03302 0.00000 0.00000 0.06865
|
|
77 13D-2 0.00000 0.00000 0.03302 0.00000 0.00000
|
|
78 14D 0 1.59803 0.00000 0.00000 -2.78100 0.00000
|
|
79 14D+1 0.00000 0.00000 1.96215 0.00000 0.00000
|
|
80 14D-1 0.00000 1.96215 0.00000 0.00000 1.29710
|
|
81 14D+2 0.00000 0.17635 0.00000 0.00000 0.07203
|
|
82 14D-2 0.00000 0.00000 0.17635 0.00000 0.00000
|
|
83 15F 0 0.04254 0.00000 0.00000 -0.04965 0.00000
|
|
84 15F+1 0.00000 0.00000 0.05178 0.00000 0.00000
|
|
85 15F-1 0.00000 0.05178 0.00000 0.00000 0.00342
|
|
86 15F+2 0.00000 0.00681 0.00000 0.00000 -0.00212
|
|
87 15F-2 0.00000 0.00000 0.00681 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.01150 0.00000 0.00000 -0.00910 0.00000
|
|
90 16F 0 -0.24845 0.00000 0.00000 0.31875 0.00000
|
|
91 16F+1 0.00000 0.00000 -0.21210 0.00000 0.00000
|
|
92 16F-1 0.00000 -0.21210 0.00000 0.00000 0.01724
|
|
93 16F+2 0.00000 -0.05690 0.00000 0.00000 0.01424
|
|
94 16F-2 0.00000 0.00000 -0.05690 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 -0.03966 0.00000 0.00000 0.04508 0.00000
|
|
97 3 H 1S 0.09279 0.00789 0.00000 0.09470 -0.08407
|
|
98 2S -0.19721 -2.58589 0.00000 -3.36172 0.55461
|
|
99 3S -3.89160 -14.96034 0.00000 -6.04169 19.70903
|
|
100 4S -0.41246 -2.71472 0.00000 -0.64045 2.20803
|
|
101 5PX 0.00000 0.00000 0.03408 0.00000 0.00000
|
|
102 5PY -0.00939 0.04576 0.00000 0.01873 0.01028
|
|
103 5PZ 0.00412 -0.00188 0.00000 -0.01969 -0.02375
|
|
104 6PX 0.00000 0.00000 -0.16413 0.00000 0.00000
|
|
105 6PY 0.58068 0.29637 0.00000 1.02334 -0.62277
|
|
106 6PZ -0.11360 -0.12293 0.00000 -0.30767 0.48187
|
|
107 7PX 0.00000 0.00000 -0.22549 0.00000 0.00000
|
|
108 7PY 0.19681 0.58915 0.00000 0.88515 -5.55496
|
|
109 7PZ -0.75918 -2.08906 0.00000 1.34400 1.22417
|
|
110 8D 0 0.02452 0.01200 0.00000 0.01211 -0.01379
|
|
111 8D+1 0.00000 0.00000 0.00247 0.00000 0.00000
|
|
112 8D-1 0.01145 0.01165 0.00000 0.03910 -0.01416
|
|
113 8D+2 0.02504 0.02262 0.00000 0.04957 -0.02929
|
|
114 8D-2 0.00000 0.00000 -0.01837 0.00000 0.00000
|
|
115 9D 0 -0.16513 -0.43086 0.00000 0.15485 -0.14252
|
|
116 9D+1 0.00000 0.00000 0.05754 0.00000 0.00000
|
|
117 9D-1 0.08499 -0.27081 0.00000 -0.33208 -0.21488
|
|
118 9D+2 -0.16165 -0.44517 0.00000 -0.11485 -0.01550
|
|
119 9D-2 0.00000 0.00000 0.40856 0.00000 0.00000
|
|
120 4 H 1S 0.09279 -0.00394 0.00683 0.09470 0.04203
|
|
121 2S -0.19721 1.29294 -2.23945 -3.36172 -0.27730
|
|
122 3S -3.89160 7.48017 -12.95604 -6.04169 -9.85451
|
|
123 4S -0.41246 1.35736 -2.35102 -0.64045 -1.10401
|
|
124 5PX -0.00813 -0.00506 0.04284 0.01622 -0.01282
|
|
125 5PY 0.00469 0.03700 -0.00506 -0.00936 -0.01192
|
|
126 5PZ 0.00412 0.00094 -0.00163 -0.01969 0.01187
|
|
127 6PX 0.50289 -0.19940 0.18125 0.88623 0.39297
|
|
128 6PY -0.29034 -0.04900 -0.19940 -0.51167 0.05787
|
|
129 6PZ -0.11360 0.06146 -0.10646 -0.30767 -0.24093
|
|
130 7PX 0.17044 -0.35275 0.38549 0.76657 2.98983
|
|
131 7PY -0.09840 -0.02183 -0.35275 -0.44258 -0.37642
|
|
132 7PZ -0.75918 1.04453 -1.80918 1.34400 -0.61208
|
|
133 8D 0 0.02452 -0.00600 0.01039 0.01211 0.00690
|
|
134 8D+1 0.00991 -0.00398 0.00936 0.03386 0.00041
|
|
135 8D-1 -0.00572 0.00477 -0.00398 -0.01955 -0.01346
|
|
136 8D+2 -0.01252 -0.00812 -0.01775 -0.02479 -0.01529
|
|
137 8D-2 0.02169 -0.01775 0.01238 0.04293 0.00808
|
|
138 9D 0 -0.16513 0.21543 -0.37313 0.15485 0.07126
|
|
139 9D+1 0.07361 0.14218 -0.18872 -0.28759 0.26910
|
|
140 9D-1 -0.04250 -0.02454 0.14218 0.16604 0.25122
|
|
141 9D+2 0.08082 0.19513 0.36968 0.05743 -0.33663
|
|
142 9D-2 -0.13999 0.36968 -0.23174 -0.09947 -0.18540
|
|
143 5 H 1S 0.09279 -0.00394 -0.00683 0.09470 0.04203
|
|
144 2S -0.19721 1.29294 2.23945 -3.36172 -0.27730
|
|
145 3S -3.89160 7.48017 12.95604 -6.04169 -9.85451
|
|
146 4S -0.41246 1.35736 2.35102 -0.64045 -1.10401
|
|
147 5PX 0.00813 0.00506 0.04284 -0.01622 0.01282
|
|
148 5PY 0.00469 0.03700 0.00506 -0.00936 -0.01192
|
|
149 5PZ 0.00412 0.00094 0.00163 -0.01969 0.01187
|
|
150 6PX -0.50289 0.19940 0.18125 -0.88623 -0.39297
|
|
151 6PY -0.29034 -0.04900 0.19940 -0.51167 0.05787
|
|
152 6PZ -0.11360 0.06146 0.10646 -0.30767 -0.24093
|
|
153 7PX -0.17044 0.35275 0.38549 -0.76657 -2.98983
|
|
154 7PY -0.09840 -0.02183 0.35275 -0.44258 -0.37642
|
|
155 7PZ -0.75918 1.04453 1.80918 1.34400 -0.61208
|
|
156 8D 0 0.02452 -0.00600 -0.01039 0.01211 0.00690
|
|
157 8D+1 -0.00991 0.00398 0.00936 -0.03386 -0.00041
|
|
158 8D-1 -0.00572 0.00477 0.00398 -0.01955 -0.01346
|
|
159 8D+2 -0.01252 -0.00812 0.01775 -0.02479 -0.01529
|
|
160 8D-2 -0.02169 0.01775 0.01238 -0.04293 -0.00808
|
|
161 9D 0 -0.16513 0.21543 0.37313 0.15485 0.07126
|
|
162 9D+1 -0.07361 -0.14218 -0.18872 0.28759 -0.26910
|
|
163 9D-1 -0.04250 -0.02454 -0.14218 0.16604 0.25122
|
|
164 9D+2 0.08082 0.19513 -0.36968 0.05743 -0.33663
|
|
165 9D-2 0.13999 -0.36968 -0.23174 0.09947 0.18540
|
|
56 57 58 59 60
|
|
(E)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.86181 0.86851 0.89397 0.89397 0.93333
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.21639 0.00000 0.03173 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.03173 -0.09811
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.46978 0.00000 0.00471 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00471 0.46832
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -10.87084 0.00000 -2.32130 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -2.32130 1.47031
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -1.95687 0.00000 -0.22357 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.22357 -0.04557
|
|
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 0.01626 0.00000 -0.03361 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.03361 0.00019
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.01629 -0.02615
|
|
22 10D-2 0.04263 0.00000 -0.01629 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.63914 0.00000 0.94102 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.94102 -0.22362
|
|
26 11D+2 0.00000 0.00000 0.00000 0.56626 -0.52095
|
|
27 11D-2 0.04651 0.00000 0.56626 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 2.22281 0.00000 0.22869 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.22869 -2.23732
|
|
31 12D+2 0.00000 0.00000 0.00000 2.15565 2.67230
|
|
32 12D-2 0.05115 0.00000 2.15565 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00589 0.00000 0.00858 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00858 0.00229
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.01052 0.02636
|
|
37 13F-2 -0.00665 0.00000 -0.01052 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00418 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 0.35429 0.00000 -0.58615 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.58615 0.12965
|
|
43 14F+2 0.00000 0.00000 0.00000 -0.71217 0.07367
|
|
44 14F-2 0.03339 0.00000 -0.71217 0.00000 0.00000
|
|
45 14F+3 0.00000 1.17005 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX -0.04405 0.00000 -0.03041 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 -0.03041 0.02824
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.72092 0.00000 0.33099 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 0.33099 -0.15497
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX -0.01370 0.00000 0.00723 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00723 -0.02714
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10PX -2.32735 0.00000 0.24483 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.24483 0.63861
|
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 11PX 0.19621 0.00000 0.35985 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.35985 -0.34975
|
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D+1 0.01192 0.00000 0.09077 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.00000 0.09077 -0.13461
|
|
71 12D+2 0.00000 0.00000 0.00000 -0.09981 -0.08901
|
|
72 12D-2 0.01890 0.00000 -0.09981 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D+1 -0.15792 0.00000 0.16559 0.00000 0.00000
|
|
75 13D-1 0.00000 0.00000 0.00000 0.16559 -0.72055
|
|
76 13D+2 0.00000 0.00000 0.00000 -0.58216 -0.52827
|
|
77 13D-2 0.06865 0.00000 -0.58216 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D+1 1.29710 0.00000 -0.62436 0.00000 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 -0.62436 0.86582
|
|
81 14D+2 0.00000 0.00000 0.00000 0.45190 0.33776
|
|
82 14D-2 0.07203 0.00000 0.45190 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F+1 0.00342 0.00000 -0.03647 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 -0.03647 0.03329
|
|
86 15F+2 0.00000 0.00000 0.00000 -0.01081 -0.00346
|
|
87 15F-2 -0.00212 0.00000 -0.01081 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00547 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 16F+1 0.01724 0.00000 0.19724 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.19724 -0.07290
|
|
93 16F+2 0.00000 0.00000 0.00000 0.08649 0.06566
|
|
94 16F-2 0.01424 0.00000 0.08649 0.00000 0.00000
|
|
95 16F+3 0.00000 -0.02868 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 3 H 1S 0.00000 0.00000 0.00000 0.00023 0.02557
|
|
98 2S 0.00000 0.00000 0.00000 1.38958 -0.75021
|
|
99 3S 0.00000 0.00000 0.00000 5.93388 -1.96824
|
|
100 4S 0.00000 0.00000 0.00000 0.03399 0.09902
|
|
101 5PX -0.01932 -0.05127 0.01820 0.00000 0.00000
|
|
102 5PY 0.00000 0.00000 0.00000 0.00065 -0.01663
|
|
103 5PZ 0.00000 0.00000 0.00000 0.03356 -0.02794
|
|
104 6PX 0.28475 0.69365 -0.32696 0.00000 0.00000
|
|
105 6PY 0.00000 0.00000 0.00000 -0.59200 0.66690
|
|
106 6PZ 0.00000 0.00000 0.00000 -0.42035 0.12938
|
|
107 7PX 1.34976 2.08333 -1.84479 0.00000 0.00000
|
|
108 7PY 0.00000 0.00000 0.00000 -1.12384 2.26836
|
|
109 7PZ 0.00000 0.00000 0.00000 -0.88309 2.19152
|
|
110 8D 0 0.00000 0.00000 0.00000 0.00007 -0.00503
|
|
111 8D+1 -0.01322 0.00720 0.00364 0.00000 0.00000
|
|
112 8D-1 0.00000 0.00000 0.00000 -0.00477 0.01247
|
|
113 8D+2 0.00000 0.00000 0.00000 -0.01433 0.02101
|
|
114 8D-2 -0.01062 0.01493 0.00303 0.00000 0.00000
|
|
115 9D 0 0.00000 0.00000 0.00000 -0.36787 0.64713
|
|
116 9D+1 0.40658 0.42915 -0.28633 0.00000 0.00000
|
|
117 9D-1 0.00000 0.00000 0.00000 0.97052 -0.14406
|
|
118 9D+2 0.00000 0.00000 0.00000 -0.19559 0.33812
|
|
119 9D-2 -0.44367 -1.11729 0.33163 0.00000 0.00000
|
|
120 4 H 1S -0.07281 0.00000 0.00020 -0.00011 -0.01278
|
|
121 2S 0.48030 0.00000 1.20341 -0.69479 0.37510
|
|
122 3S 17.06852 0.00000 5.13889 -2.96694 0.98412
|
|
123 4S 1.91221 0.00000 0.02944 -0.01700 -0.04951
|
|
124 5PX 0.00288 0.02564 0.00504 0.00760 0.01156
|
|
125 5PY -0.01282 0.04440 0.00760 0.01382 0.00340
|
|
126 5PZ -0.02057 0.00000 0.02906 -0.01678 0.01397
|
|
127 6PX -0.39589 -0.34683 -0.52574 0.11477 -0.36736
|
|
128 6PY 0.39297 -0.60072 0.11477 -0.39322 0.03062
|
|
129 6PZ 0.41731 0.00000 -0.36403 0.21017 -0.06469
|
|
130 7PX -3.82878 -1.04167 -1.30407 -0.31218 -1.64396
|
|
131 7PY 2.98983 -1.80422 -0.31218 -1.66455 -0.57906
|
|
132 7PZ 1.06016 0.00000 -0.76478 0.44154 -1.09576
|
|
133 8D 0 -0.01194 0.00000 0.00006 -0.00004 0.00251
|
|
134 8D+1 -0.01392 -0.00360 -0.00266 0.00364 -0.00365
|
|
135 8D-1 0.00041 -0.00623 0.00364 0.00154 0.00615
|
|
136 8D+2 0.00808 -0.01293 0.00752 -0.00131 0.01215
|
|
137 8D-2 -0.02463 -0.00747 -0.00999 0.00752 -0.00511
|
|
138 9D 0 -0.12342 0.00000 -0.31858 0.18393 -0.32357
|
|
139 9D+1 -0.05951 -0.21457 0.65631 -0.54423 0.07113
|
|
140 9D-1 0.26910 -0.37165 -0.54423 0.02789 -0.02085
|
|
141 9D+2 -0.18540 0.96760 0.22829 0.19982 -0.06586
|
|
142 9D-2 -0.12254 0.55865 -0.06379 0.22829 -0.23324
|
|
143 5 H 1S 0.07281 0.00000 -0.00020 -0.00011 -0.01278
|
|
144 2S -0.48030 0.00000 -1.20341 -0.69479 0.37510
|
|
145 3S -17.06852 0.00000 -5.13889 -2.96694 0.98412
|
|
146 4S -1.91221 0.00000 -0.02944 -0.01700 -0.04951
|
|
147 5PX 0.00288 0.02564 0.00504 -0.00760 -0.01156
|
|
148 5PY 0.01282 -0.04440 -0.00760 0.01382 0.00340
|
|
149 5PZ 0.02057 0.00000 -0.02906 -0.01678 0.01397
|
|
150 6PX -0.39589 -0.34683 -0.52574 -0.11477 0.36736
|
|
151 6PY -0.39297 0.60072 -0.11477 -0.39322 0.03062
|
|
152 6PZ -0.41731 0.00000 0.36403 0.21017 -0.06469
|
|
153 7PX -3.82878 -1.04167 -1.30407 0.31218 1.64396
|
|
154 7PY -2.98983 1.80422 0.31218 -1.66455 -0.57906
|
|
155 7PZ -1.06016 0.00000 0.76478 0.44154 -1.09576
|
|
156 8D 0 0.01194 0.00000 -0.00006 -0.00004 0.00251
|
|
157 8D+1 -0.01392 -0.00360 -0.00266 -0.00364 0.00365
|
|
158 8D-1 -0.00041 0.00623 -0.00364 0.00154 0.00615
|
|
159 8D+2 -0.00808 0.01293 -0.00752 -0.00131 0.01215
|
|
160 8D-2 -0.02463 -0.00747 -0.00999 -0.00752 0.00511
|
|
161 9D 0 0.12342 0.00000 0.31858 0.18393 -0.32357
|
|
162 9D+1 -0.05951 -0.21457 0.65631 0.54423 -0.07113
|
|
163 9D-1 -0.26910 0.37165 0.54423 0.02789 -0.02085
|
|
164 9D+2 0.18540 -0.96760 -0.22829 0.19982 -0.06586
|
|
165 9D-2 -0.12254 0.55865 -0.06379 -0.22829 0.23324
|
|
61 62 63 64 65
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.93333 0.94963 0.96080 0.96080 0.98268
|
|
1 1 C 1S 0.00000 0.08301 0.00000 0.00000 0.09047
|
|
2 2S 0.00000 -0.06433 0.00000 0.00000 -0.15857
|
|
3 3S 0.00000 -0.07539 0.00000 0.00000 -0.15714
|
|
4 4S 0.00000 21.65393 0.00000 0.00000 20.56820
|
|
5 5S 0.00000 2.75695 0.00000 0.00000 3.67013
|
|
6 6PX -0.09811 0.00000 0.00000 -0.09984 0.00000
|
|
7 6PY 0.00000 0.00000 -0.09984 0.00000 0.00000
|
|
8 6PZ 0.00000 0.10619 0.00000 0.00000 0.01027
|
|
9 7PX 0.46832 0.00000 0.00000 0.66200 0.00000
|
|
10 7PY 0.00000 0.00000 0.66200 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.65834 0.00000 0.00000 -0.43624
|
|
12 8PX 1.47031 0.00000 0.00000 0.26119 0.00000
|
|
13 8PY 0.00000 0.00000 0.26119 0.00000 0.00000
|
|
14 8PZ 0.00000 -4.31365 0.00000 0.00000 -0.26341
|
|
15 9PX -0.04557 0.00000 0.00000 -0.18790 0.00000
|
|
16 9PY 0.00000 0.00000 -0.18790 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.30423 0.00000 0.00000 -0.15394
|
|
18 10D 0 0.00000 -0.04136 0.00000 0.00000 0.02619
|
|
19 10D+1 0.00019 0.00000 0.00000 -0.03290 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.03290 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00227 0.00000 0.00000
|
|
22 10D-2 -0.02615 0.00000 0.00000 0.00227 0.00000
|
|
23 11D 0 0.00000 -0.62415 0.00000 0.00000 -0.83228
|
|
24 11D+1 -0.22362 0.00000 0.00000 0.43906 0.00000
|
|
25 11D-1 0.00000 0.00000 0.43906 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -1.36168 0.00000 0.00000
|
|
27 11D-2 -0.52095 0.00000 0.00000 -1.36168 0.00000
|
|
28 12D 0 0.00000 1.53902 0.00000 0.00000 -3.26041
|
|
29 12D+1 -2.23732 0.00000 0.00000 -4.20815 0.00000
|
|
30 12D-1 0.00000 0.00000 -4.20815 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 4.22549 0.00000 0.00000
|
|
32 12D-2 2.67230 0.00000 0.00000 4.22549 0.00000
|
|
33 13F 0 0.00000 0.04182 0.00000 0.00000 0.02725
|
|
34 13F+1 0.00229 0.00000 0.00000 -0.00014 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.02176 0.00000 0.00000
|
|
37 13F-2 0.02636 0.00000 0.00000 0.02176 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.02485 0.00000 0.00000 -0.09098
|
|
40 14F 0 0.00000 -0.02121 0.00000 0.00000 0.27543
|
|
41 14F+1 0.12965 0.00000 0.00000 -0.62901 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.62901 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
44 14F-2 0.07367 0.00000 0.00000 0.00035 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.74948 0.00000 0.00000 -0.03702
|
|
47 2 Cl 1S 0.00000 0.00205 0.00000 0.00000 -0.01340
|
|
48 2S 0.00000 -0.00670 0.00000 0.00000 0.00146
|
|
49 3S 0.00000 0.02291 0.00000 0.00000 -0.21419
|
|
50 4S 0.00000 0.00887 0.00000 0.00000 -0.04255
|
|
51 5S 0.00000 -0.84359 0.00000 0.00000 1.27747
|
|
52 6S 0.00000 1.41012 0.00000 0.00000 0.52130
|
|
53 7PX 0.02824 0.00000 0.00000 0.01359 0.00000
|
|
54 7PY 0.00000 0.00000 0.01359 0.00000 0.00000
|
|
55 7PZ 0.00000 -0.01249 0.00000 0.00000 -0.05098
|
|
56 8PX -0.15497 0.00000 0.00000 -0.35805 0.00000
|
|
57 8PY 0.00000 0.00000 -0.35805 0.00000 0.00000
|
|
58 8PZ 0.00000 0.34732 0.00000 0.00000 0.34937
|
|
59 9PX -0.02714 0.00000 0.00000 0.00827 0.00000
|
|
60 9PY 0.00000 0.00000 0.00827 0.00000 0.00000
|
|
61 9PZ 0.00000 -0.01151 0.00000 0.00000 0.04068
|
|
62 10PX 0.63861 0.00000 0.00000 3.58612 0.00000
|
|
63 10PY 0.00000 0.00000 3.58612 0.00000 0.00000
|
|
64 10PZ 0.00000 -1.06409 0.00000 0.00000 0.00232
|
|
65 11PX -0.34975 0.00000 0.00000 0.47594 0.00000
|
|
66 11PY 0.00000 0.00000 0.47594 0.00000 0.00000
|
|
67 11PZ 0.00000 -0.30695 0.00000 0.00000 0.06831
|
|
68 12D 0 0.00000 -0.06456 0.00000 0.00000 0.09564
|
|
69 12D+1 -0.13461 0.00000 0.00000 0.02829 0.00000
|
|
70 12D-1 0.00000 0.00000 0.02829 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.06635 0.00000 0.00000
|
|
72 12D-2 -0.08901 0.00000 0.00000 0.06635 0.00000
|
|
73 13D 0 0.00000 -0.25871 0.00000 0.00000 0.23075
|
|
74 13D+1 -0.72055 0.00000 0.00000 -0.16093 0.00000
|
|
75 13D-1 0.00000 0.00000 -0.16093 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.48863 0.00000 0.00000
|
|
77 13D-2 -0.52827 0.00000 0.00000 0.48863 0.00000
|
|
78 14D 0 0.00000 0.64138 0.00000 0.00000 -0.66732
|
|
79 14D+1 0.86582 0.00000 0.00000 -1.68151 0.00000
|
|
80 14D-1 0.00000 0.00000 -1.68151 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 -1.02391 0.00000 0.00000
|
|
82 14D-2 0.33776 0.00000 0.00000 -1.02391 0.00000
|
|
83 15F 0 0.00000 0.02620 0.00000 0.00000 -0.04839
|
|
84 15F+1 0.03329 0.00000 0.00000 -0.05123 0.00000
|
|
85 15F-1 0.00000 0.00000 -0.05123 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 -0.01747 0.00000 0.00000
|
|
87 15F-2 -0.00346 0.00000 0.00000 -0.01747 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 -0.01384 0.00000 0.00000 0.00054
|
|
90 16F 0 0.00000 -0.13159 0.00000 0.00000 0.28066
|
|
91 16F+1 -0.07290 0.00000 0.00000 0.32087 0.00000
|
|
92 16F-1 0.00000 0.00000 0.32087 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.01007 0.00000 0.00000
|
|
94 16F-2 0.06566 0.00000 0.00000 0.01007 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.07576 0.00000 0.00000 -0.02090
|
|
97 3 H 1S 0.00000 0.03480 0.05236 0.00000 0.02557
|
|
98 2S 0.00000 -2.18241 -0.52411 0.00000 -1.85797
|
|
99 3S 0.00000 -6.40561 -2.67047 0.00000 -6.79520
|
|
100 4S 0.00000 -0.39766 -0.42192 0.00000 -0.39026
|
|
101 5PX 0.01008 0.00000 0.00000 0.00969 0.00000
|
|
102 5PY 0.00000 -0.00528 -0.00326 0.00000 0.00874
|
|
103 5PZ 0.00000 0.00566 0.00779 0.00000 0.00095
|
|
104 6PX -0.18148 0.00000 0.00000 -0.03657 0.00000
|
|
105 6PY 0.00000 0.66590 0.61730 0.00000 0.68719
|
|
106 6PZ 0.00000 -0.31798 -0.40038 0.00000 -0.32326
|
|
107 7PX -1.52820 0.00000 0.00000 -2.58007 0.00000
|
|
108 7PY 0.00000 2.80925 2.35620 0.00000 1.14660
|
|
109 7PZ 0.00000 -0.12198 0.63713 0.00000 -2.02526
|
|
110 8D 0 0.00000 0.01873 0.01917 0.00000 -0.00401
|
|
111 8D+1 0.00405 0.00000 0.00000 -0.01233 0.00000
|
|
112 8D-1 0.00000 0.01739 0.01238 0.00000 0.01391
|
|
113 8D+2 0.00000 0.00641 0.01859 0.00000 0.03444
|
|
114 8D-2 0.00920 0.00000 0.00000 -0.01018 0.00000
|
|
115 9D 0 0.00000 -0.29814 -0.43145 0.00000 0.54276
|
|
116 9D+1 0.02022 0.00000 0.00000 0.33179 0.00000
|
|
117 9D-1 0.00000 0.02808 0.97109 0.00000 0.49742
|
|
118 9D+2 0.00000 0.74062 -0.05414 0.00000 -0.22696
|
|
119 9D-2 -0.20052 0.00000 0.00000 -0.43710 0.00000
|
|
120 4 H 1S 0.02214 0.03480 -0.02618 0.04534 0.02557
|
|
121 2S -0.64970 -2.18241 0.26205 -0.45389 -1.85797
|
|
122 3S -1.70455 -6.40561 1.33523 -2.31269 -6.79520
|
|
123 4S 0.08575 -0.39766 0.21096 -0.36539 -0.39026
|
|
124 5PX -0.00995 -0.00457 0.00561 -0.00002 0.00757
|
|
125 5PY 0.01156 0.00264 0.00645 0.00561 -0.00437
|
|
126 5PZ -0.02420 0.00566 -0.00390 0.00675 0.00095
|
|
127 6PX 0.45481 0.57669 -0.28313 0.45383 0.59512
|
|
128 6PY -0.36736 -0.33295 0.12690 -0.28313 -0.34359
|
|
129 6PZ 0.11205 -0.31798 0.20019 -0.34674 -0.32326
|
|
130 7PX 1.31922 2.43288 -2.13747 1.12213 0.99298
|
|
131 7PY -1.64396 -1.40462 -1.34600 -2.13747 -0.57330
|
|
132 7PZ 1.89791 -0.12198 -0.31856 0.55177 -2.02526
|
|
133 8D 0 -0.00435 0.01873 -0.00958 0.01660 -0.00401
|
|
134 8D+1 0.01037 0.01506 -0.01070 0.00620 0.01205
|
|
135 8D-1 -0.00365 -0.00870 -0.00615 -0.01070 -0.00695
|
|
136 8D+2 -0.00511 -0.00321 -0.00299 -0.01246 -0.01722
|
|
137 8D-2 0.01806 0.00555 -0.01246 0.01140 0.02983
|
|
138 9D 0 0.56043 -0.29814 0.21573 -0.37365 0.54276
|
|
139 9D+1 -0.10299 0.02432 -0.27682 0.81126 0.43077
|
|
140 9D-1 0.07113 -0.01404 0.49161 -0.27682 -0.24871
|
|
141 9D+2 -0.23324 -0.37031 -0.34136 -0.16583 0.11348
|
|
142 9D-2 0.20346 0.64140 -0.16583 -0.14988 -0.19655
|
|
143 5 H 1S -0.02214 0.03480 -0.02618 -0.04534 0.02557
|
|
144 2S 0.64970 -2.18241 0.26205 0.45389 -1.85797
|
|
145 3S 1.70455 -6.40561 1.33523 2.31269 -6.79520
|
|
146 4S -0.08575 -0.39766 0.21096 0.36539 -0.39026
|
|
147 5PX -0.00995 0.00457 -0.00561 -0.00002 -0.00757
|
|
148 5PY -0.01156 0.00264 0.00645 -0.00561 -0.00437
|
|
149 5PZ 0.02420 0.00566 -0.00390 -0.00675 0.00095
|
|
150 6PX 0.45481 -0.57669 0.28313 0.45383 -0.59512
|
|
151 6PY 0.36736 -0.33295 0.12690 0.28313 -0.34359
|
|
152 6PZ -0.11205 -0.31798 0.20019 0.34674 -0.32326
|
|
153 7PX 1.31922 -2.43288 2.13747 1.12213 -0.99298
|
|
154 7PY 1.64396 -1.40462 -1.34600 2.13747 -0.57330
|
|
155 7PZ -1.89791 -0.12198 -0.31856 -0.55177 -2.02526
|
|
156 8D 0 0.00435 0.01873 -0.00958 -0.01660 -0.00401
|
|
157 8D+1 0.01037 -0.01506 0.01070 0.00620 -0.01205
|
|
158 8D-1 0.00365 -0.00870 -0.00615 0.01070 -0.00695
|
|
159 8D+2 0.00511 -0.00321 -0.00299 0.01246 -0.01722
|
|
160 8D-2 0.01806 -0.00555 0.01246 0.01140 -0.02983
|
|
161 9D 0 -0.56043 -0.29814 0.21573 0.37365 0.54276
|
|
162 9D+1 -0.10299 -0.02432 0.27682 0.81126 -0.43077
|
|
163 9D-1 -0.07113 -0.01404 0.49161 0.27682 -0.24871
|
|
164 9D+2 0.23324 -0.37031 -0.34136 0.16583 0.11348
|
|
165 9D-2 0.20346 -0.64140 0.16583 -0.14988 0.19655
|
|
66 67 68 69 70
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.02170 1.02744 1.02744 1.05331 1.09428
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00715 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01224 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.15268 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 12.04630 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.33165 0.00000
|
|
6 6PX 0.00000 0.00000 0.14484 0.00000 0.12173
|
|
7 6PY 0.00000 0.14484 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.04317 0.00000
|
|
9 7PX 0.00000 0.00000 -1.80685 0.00000 -1.90501
|
|
10 7PY 0.00000 -1.80685 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.44709 0.00000
|
|
12 8PX 0.00000 0.00000 -5.66976 0.00000 -7.39295
|
|
13 8PY 0.00000 -5.66976 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 1.60828 0.00000
|
|
15 9PX 0.00000 0.00000 0.39452 0.00000 0.67629
|
|
16 9PY 0.00000 0.39452 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.41726 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.09899 0.00000
|
|
19 10D+1 0.00000 0.00000 0.03837 0.00000 0.00992
|
|
20 10D-1 0.00000 0.03837 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.04832 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.04832 0.00000 -0.00697
|
|
23 11D 0 0.00000 0.00000 0.00000 -2.21353 0.00000
|
|
24 11D+1 0.00000 0.00000 0.74216 0.00000 1.45863
|
|
25 11D-1 0.00000 0.74216 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 1.34199 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 1.34199 0.00000 2.57858
|
|
28 12D 0 0.00000 0.00000 0.00000 -1.00800 0.00000
|
|
29 12D+1 0.00000 0.00000 -4.39267 0.00000 1.80123
|
|
30 12D-1 0.00000 -4.39267 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 2.13729 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 2.13729 0.00000 5.54914
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00708 0.00000
|
|
34 13F+1 0.00000 0.00000 0.02371 0.00000 0.03125
|
|
35 13F-1 0.00000 0.02371 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.02510 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.02510 0.00000 -0.09771
|
|
38 13F+3 0.01463 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.02416 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.44439 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00305 0.00000 0.07531
|
|
42 14F-1 0.00000 0.00305 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.77439 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.77439 0.00000 -0.66402
|
|
45 14F+3 0.48075 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -1.52132 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.01902 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.03253 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.33874 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 -0.07268 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.48391 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 1.73392 0.00000
|
|
53 7PX 0.00000 0.00000 0.02611 0.00000 -0.02044
|
|
54 7PY 0.00000 0.02611 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 -0.00065 0.00000
|
|
56 8PX 0.00000 0.00000 -0.67468 0.00000 0.11971
|
|
57 8PY 0.00000 -0.67468 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 -0.79032 0.00000
|
|
59 9PX 0.00000 0.00000 0.02590 0.00000 0.03071
|
|
60 9PY 0.00000 0.02590 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.08318 0.00000
|
|
62 10PX 0.00000 0.00000 3.37885 0.00000 -0.98625
|
|
63 10PY 0.00000 3.37885 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 -0.52285 0.00000
|
|
65 11PX 0.00000 0.00000 -0.10303 0.00000 -0.61922
|
|
66 11PY 0.00000 -0.10303 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 -0.52762 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.02671 0.00000
|
|
69 12D+1 0.00000 0.00000 -0.01474 0.00000 -0.11205
|
|
70 12D-1 0.00000 -0.01474 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 -0.11136 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 -0.11136 0.00000 0.09104
|
|
73 13D 0 0.00000 0.00000 0.00000 0.86935 0.00000
|
|
74 13D+1 0.00000 0.00000 0.11290 0.00000 -0.40626
|
|
75 13D-1 0.00000 0.11290 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 -0.43054 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 -0.43054 0.00000 0.49377
|
|
78 14D 0 0.00000 0.00000 0.00000 -0.41231 0.00000
|
|
79 14D+1 0.00000 0.00000 -1.54157 0.00000 0.91525
|
|
80 14D-1 0.00000 -1.54157 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 0.40141 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.40141 0.00000 -0.82815
|
|
83 15F 0 0.00000 0.00000 0.00000 -0.02200 0.00000
|
|
84 15F+1 0.00000 0.00000 -0.01938 0.00000 0.01549
|
|
85 15F-1 0.00000 -0.01938 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 0.03056 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.03056 0.00000 -0.01282
|
|
88 15F+3 0.07830 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.01830 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 -0.35677 0.00000
|
|
91 16F+1 0.00000 0.00000 0.03763 0.00000 -0.13938
|
|
92 16F-1 0.00000 0.03763 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 -0.23412 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 -0.23412 0.00000 0.09319
|
|
95 16F+3 -0.43711 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 -0.08799 0.00000
|
|
97 3 H 1S 0.00000 -0.06717 0.00000 -0.01192 0.00000
|
|
98 2S 0.00000 3.36530 0.00000 -2.84970 0.00000
|
|
99 3S 0.00000 9.52092 0.00000 -2.60575 0.00000
|
|
100 4S 0.00000 0.20237 0.00000 0.08050 0.00000
|
|
101 5PX -0.01324 0.00000 0.02068 0.00000 0.02563
|
|
102 5PY 0.00000 0.00551 0.00000 0.01541 0.00000
|
|
103 5PZ 0.00000 0.00639 0.00000 0.01693 0.00000
|
|
104 6PX 0.36811 0.00000 -0.42487 0.00000 -0.67301
|
|
105 6PY 0.00000 -1.42895 0.00000 0.35424 0.00000
|
|
106 6PZ 0.00000 0.28137 0.00000 -0.80459 0.00000
|
|
107 7PX -0.35297 0.00000 -2.25519 0.00000 -4.23518
|
|
108 7PY 0.00000 -3.30577 0.00000 0.29080 0.00000
|
|
109 7PZ 0.00000 3.55539 0.00000 -1.96176 0.00000
|
|
110 8D 0 0.00000 -0.00952 0.00000 0.00067 0.00000
|
|
111 8D+1 -0.03314 0.00000 -0.01593 0.00000 0.01203
|
|
112 8D-1 0.00000 -0.02398 0.00000 0.01998 0.00000
|
|
113 8D+2 0.00000 -0.04075 0.00000 0.00042 0.00000
|
|
114 8D-2 -0.02075 0.00000 0.00417 0.00000 0.01776
|
|
115 9D 0 0.00000 -0.67486 0.00000 -1.04095 0.00000
|
|
116 9D+1 0.90249 0.00000 0.53544 0.00000 -0.86383
|
|
117 9D-1 0.00000 -0.55604 0.00000 0.80670 0.00000
|
|
118 9D+2 0.00000 -1.04071 0.00000 -0.13147 0.00000
|
|
119 9D-2 0.14735 0.00000 0.41905 0.00000 0.87964
|
|
120 4 H 1S 0.00000 0.03359 -0.05817 -0.01192 -0.03082
|
|
121 2S 0.00000 -1.68265 2.91444 -2.84970 4.42656
|
|
122 3S 0.00000 -4.76046 8.24536 -2.60575 17.87946
|
|
123 4S 0.00000 -0.10118 0.17526 0.08050 -0.00701
|
|
124 5PX 0.00662 0.00657 0.00930 0.01334 -0.00637
|
|
125 5PY 0.01147 0.01689 0.00657 -0.00770 0.01847
|
|
126 5PZ 0.00000 -0.00319 0.00553 0.01693 0.01316
|
|
127 6PX -0.18405 0.43478 -1.17793 0.30678 -1.65418
|
|
128 6PY -0.31879 -0.67589 0.43478 -0.17712 0.56648
|
|
129 6PZ 0.00000 -0.14068 0.24367 -0.80459 0.35835
|
|
130 7PX 0.17648 0.45492 -3.04313 0.25184 -4.88946
|
|
131 7PY 0.30568 -2.51783 0.45492 -0.14540 0.37775
|
|
132 7PZ 0.00000 -1.77769 3.07906 -1.96176 0.83924
|
|
133 8D 0 0.00000 0.00476 -0.00825 0.00067 -0.03016
|
|
134 8D+1 0.01657 0.00348 -0.02197 0.01730 -0.02729
|
|
135 8D-1 0.02870 -0.01794 0.00348 -0.00999 0.02270
|
|
136 8D+2 0.01797 -0.00706 0.01945 -0.00021 0.03103
|
|
137 8D-2 0.01037 0.01945 -0.02952 0.00037 -0.03598
|
|
138 9D 0 0.00000 0.33743 -0.58444 -1.04095 -0.20033
|
|
139 9D+1 -0.45125 0.47263 -0.28317 0.69862 -0.20487
|
|
140 9D-1 -0.78158 0.26257 0.47263 -0.40335 -0.38045
|
|
141 9D+2 -0.12761 0.05411 0.63209 0.06573 0.83986
|
|
142 9D-2 -0.07367 0.63209 -0.67577 -0.11385 -0.57505
|
|
143 5 H 1S 0.00000 0.03359 0.05817 -0.01192 0.03082
|
|
144 2S 0.00000 -1.68265 -2.91444 -2.84970 -4.42656
|
|
145 3S 0.00000 -4.76046 -8.24536 -2.60575 -17.87946
|
|
146 4S 0.00000 -0.10118 -0.17526 0.08050 0.00701
|
|
147 5PX 0.00662 -0.00657 0.00930 -0.01334 -0.00637
|
|
148 5PY -0.01147 0.01689 -0.00657 -0.00770 -0.01847
|
|
149 5PZ 0.00000 -0.00319 -0.00553 0.01693 -0.01316
|
|
150 6PX -0.18405 -0.43478 -1.17793 -0.30678 -1.65418
|
|
151 6PY 0.31879 -0.67589 -0.43478 -0.17712 -0.56648
|
|
152 6PZ 0.00000 -0.14068 -0.24367 -0.80459 -0.35835
|
|
153 7PX 0.17648 -0.45492 -3.04313 -0.25184 -4.88946
|
|
154 7PY -0.30568 -2.51783 -0.45492 -0.14540 -0.37775
|
|
155 7PZ 0.00000 -1.77769 -3.07906 -1.96176 -0.83924
|
|
156 8D 0 0.00000 0.00476 0.00825 0.00067 0.03016
|
|
157 8D+1 0.01657 -0.00348 -0.02197 -0.01730 -0.02729
|
|
158 8D-1 -0.02870 -0.01794 -0.00348 -0.00999 -0.02270
|
|
159 8D+2 -0.01797 -0.00706 -0.01945 -0.00021 -0.03103
|
|
160 8D-2 0.01037 -0.01945 -0.02952 -0.00037 -0.03598
|
|
161 9D 0 0.00000 0.33743 0.58444 -1.04095 0.20033
|
|
162 9D+1 -0.45125 -0.47263 -0.28317 -0.69862 -0.20487
|
|
163 9D-1 0.78158 0.26257 -0.47263 -0.40335 0.38045
|
|
164 9D+2 0.12761 0.05411 -0.63209 0.06573 -0.83986
|
|
165 9D-2 -0.07367 -0.63209 -0.67577 0.11385 -0.57505
|
|
71 72 73 74 75
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 1.09428 1.09970 1.12551 1.12551 1.15093
|
|
1 1 C 1S 0.00000 -0.05018 0.00000 0.00000 -0.02043
|
|
2 2S 0.00000 0.17122 0.00000 0.00000 -0.14347
|
|
3 3S 0.00000 -0.01110 0.00000 0.00000 -0.35978
|
|
4 4S 0.00000 1.19412 0.00000 0.00000 10.13246
|
|
5 5S 0.00000 -0.61964 0.00000 0.00000 1.86565
|
|
6 6PX 0.00000 0.00000 0.00674 0.00000 0.00000
|
|
7 6PY 0.12173 0.00000 0.00000 0.00674 0.00000
|
|
8 6PZ 0.00000 0.17381 0.00000 0.00000 0.03162
|
|
9 7PX 0.00000 0.00000 -0.36577 0.00000 0.00000
|
|
10 7PY -1.90501 0.00000 0.00000 -0.36577 0.00000
|
|
11 7PZ 0.00000 0.38579 0.00000 0.00000 -0.30992
|
|
12 8PX 0.00000 0.00000 1.28293 0.00000 0.00000
|
|
13 8PY -7.39295 0.00000 0.00000 1.28293 0.00000
|
|
14 8PZ 0.00000 -3.79196 0.00000 0.00000 -2.21036
|
|
15 9PX 0.00000 0.00000 -0.74832 0.00000 0.00000
|
|
16 9PY 0.67629 0.00000 0.00000 -0.74832 0.00000
|
|
17 9PZ 0.00000 -0.40122 0.00000 0.00000 -0.10368
|
|
18 10D 0 0.00000 0.01869 0.00000 0.00000 0.00971
|
|
19 10D+1 0.00000 0.00000 -0.04902 0.00000 0.00000
|
|
20 10D-1 0.00992 0.00000 0.00000 -0.04902 0.00000
|
|
21 10D+2 -0.00697 0.00000 0.00000 0.05088 0.00000
|
|
22 10D-2 0.00000 0.00000 0.05088 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.98607 0.00000 0.00000 -1.32417
|
|
24 11D+1 0.00000 0.00000 0.54962 0.00000 0.00000
|
|
25 11D-1 1.45863 0.00000 0.00000 0.54962 0.00000
|
|
26 11D+2 2.57858 0.00000 0.00000 -0.86281 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.86281 0.00000 0.00000
|
|
28 12D 0 0.00000 -2.57128 0.00000 0.00000 -0.32060
|
|
29 12D+1 0.00000 0.00000 4.88826 0.00000 0.00000
|
|
30 12D-1 1.80123 0.00000 0.00000 4.88826 0.00000
|
|
31 12D+2 5.54914 0.00000 0.00000 -4.31182 0.00000
|
|
32 12D-2 0.00000 0.00000 -4.31182 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00798 0.00000 0.00000 0.11090
|
|
34 13F+1 0.00000 0.00000 -0.02085 0.00000 0.00000
|
|
35 13F-1 0.03125 0.00000 0.00000 -0.02085 0.00000
|
|
36 13F+2 -0.09771 0.00000 0.00000 0.00413 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00413 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.02142 0.00000 0.00000 -0.14979
|
|
40 14F 0 0.00000 -0.02173 0.00000 0.00000 -0.63318
|
|
41 14F+1 0.00000 0.00000 0.27187 0.00000 0.00000
|
|
42 14F-1 0.07531 0.00000 0.00000 0.27187 0.00000
|
|
43 14F+2 -0.66402 0.00000 0.00000 0.27670 0.00000
|
|
44 14F-2 0.00000 0.00000 0.27670 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.33992 0.00000 0.00000 -0.50172
|
|
47 2 Cl 1S 0.00000 -0.02727 0.00000 0.00000 -0.00797
|
|
48 2S 0.00000 -0.11057 0.00000 0.00000 0.03286
|
|
49 3S 0.00000 -0.64961 0.00000 0.00000 -0.07625
|
|
50 4S 0.00000 -0.12569 0.00000 0.00000 -0.06405
|
|
51 5S 0.00000 4.26797 0.00000 0.00000 1.12667
|
|
52 6S 0.00000 3.36258 0.00000 0.00000 0.38765
|
|
53 7PX 0.00000 0.00000 -0.02144 0.00000 0.00000
|
|
54 7PY -0.02044 0.00000 0.00000 -0.02144 0.00000
|
|
55 7PZ 0.00000 -0.05997 0.00000 0.00000 -0.04116
|
|
56 8PX 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
57 8PY 0.11971 0.00000 0.00000 0.00032 0.00000
|
|
58 8PZ 0.00000 -0.27535 0.00000 0.00000 -0.23856
|
|
59 9PX 0.00000 0.00000 0.05077 0.00000 0.00000
|
|
60 9PY 0.03071 0.00000 0.00000 0.05077 0.00000
|
|
61 9PZ 0.00000 0.14990 0.00000 0.00000 0.06159
|
|
62 10PX 0.00000 0.00000 -2.19022 0.00000 0.00000
|
|
63 10PY -0.98625 0.00000 0.00000 -2.19022 0.00000
|
|
64 10PZ 0.00000 -2.66576 0.00000 0.00000 -0.83906
|
|
65 11PX 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
66 11PY -0.61922 0.00000 0.00000 0.00019 0.00000
|
|
67 11PZ 0.00000 -0.72630 0.00000 0.00000 -0.07190
|
|
68 12D 0 0.00000 -0.23192 0.00000 0.00000 -0.01742
|
|
69 12D+1 0.00000 0.00000 -0.10455 0.00000 0.00000
|
|
70 12D-1 -0.11205 0.00000 0.00000 -0.10455 0.00000
|
|
71 12D+2 0.09104 0.00000 0.00000 -0.01077 0.00000
|
|
72 12D-2 0.00000 0.00000 -0.01077 0.00000 0.00000
|
|
73 13D 0 0.00000 -0.71700 0.00000 0.00000 0.07346
|
|
74 13D+1 0.00000 0.00000 -0.08497 0.00000 0.00000
|
|
75 13D-1 -0.40626 0.00000 0.00000 -0.08497 0.00000
|
|
76 13D+2 0.49377 0.00000 0.00000 -0.08249 0.00000
|
|
77 13D-2 0.00000 0.00000 -0.08249 0.00000 0.00000
|
|
78 14D 0 0.00000 1.35869 0.00000 0.00000 0.31445
|
|
79 14D+1 0.00000 0.00000 0.95331 0.00000 0.00000
|
|
80 14D-1 0.91525 0.00000 0.00000 0.95331 0.00000
|
|
81 14D+2 -0.82815 0.00000 0.00000 0.12102 0.00000
|
|
82 14D-2 0.00000 0.00000 0.12102 0.00000 0.00000
|
|
83 15F 0 0.00000 0.01395 0.00000 0.00000 -0.00998
|
|
84 15F+1 0.00000 0.00000 0.02840 0.00000 0.00000
|
|
85 15F-1 0.01549 0.00000 0.00000 0.02840 0.00000
|
|
86 15F+2 -0.01282 0.00000 0.00000 -0.01275 0.00000
|
|
87 15F-2 0.00000 0.00000 -0.01275 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.02258 0.00000 0.00000 -0.13135
|
|
90 16F 0 0.00000 -0.29448 0.00000 0.00000 -0.10110
|
|
91 16F+1 0.00000 0.00000 -0.36931 0.00000 0.00000
|
|
92 16F-1 -0.13938 0.00000 0.00000 -0.36931 0.00000
|
|
93 16F+2 0.09319 0.00000 0.00000 0.03803 0.00000
|
|
94 16F-2 0.00000 0.00000 0.03803 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.14321 0.00000 0.00000 0.79255
|
|
97 3 H 1S -0.03559 -0.00198 0.00000 -0.02203 -0.00588
|
|
98 2S 5.11136 -1.10737 0.00000 -0.46572 -2.28278
|
|
99 3S 20.64542 -2.00405 0.00000 -4.64592 -3.08608
|
|
100 4S -0.00809 -0.05729 0.00000 0.76674 -0.14368
|
|
101 5PX 0.00000 0.00000 -0.01809 0.00000 0.00000
|
|
102 5PY -0.01703 0.01306 0.00000 0.00370 0.04291
|
|
103 5PZ 0.01520 -0.00014 0.00000 0.00580 0.00082
|
|
104 6PX 0.00000 0.00000 0.58223 0.00000 0.00000
|
|
105 6PY -1.98123 0.07577 0.00000 0.01868 0.67189
|
|
106 6PZ 0.41378 -0.13021 0.00000 -0.25869 -0.65691
|
|
107 7PX 0.00000 0.00000 3.94804 0.00000 0.00000
|
|
108 7PY -5.10755 -0.19423 0.00000 0.06190 0.33850
|
|
109 7PZ 0.96907 -0.62627 0.00000 -3.61092 -0.24339
|
|
110 8D 0 -0.03482 -0.01456 0.00000 0.01708 0.02183
|
|
111 8D+1 0.00000 0.00000 0.02900 0.00000 0.00000
|
|
112 8D-1 -0.04039 0.00406 0.00000 0.02810 0.05353
|
|
113 8D+2 -0.05390 0.00784 0.00000 -0.02530 0.05533
|
|
114 8D-2 0.00000 0.00000 -0.01460 0.00000 0.00000
|
|
115 9D 0 -0.23132 0.12208 0.00000 -1.01360 -0.56810
|
|
116 9D+1 0.00000 0.00000 -0.48546 0.00000 0.00000
|
|
117 9D-1 0.01479 0.24962 0.00000 -0.28573 -0.07201
|
|
118 9D+2 -1.05994 -0.31764 0.00000 0.35436 -0.35214
|
|
119 9D-2 0.00000 0.00000 -0.89949 0.00000 0.00000
|
|
120 4 H 1S 0.01779 -0.00198 -0.01908 0.01102 -0.00588
|
|
121 2S -2.55568 -1.10737 -0.40333 0.23286 -2.28278
|
|
122 3S -10.32271 -2.00405 -4.02349 2.32296 -3.08608
|
|
123 4S 0.00405 -0.05729 0.66401 -0.38337 -0.14368
|
|
124 5PX 0.01847 0.01131 -0.00175 -0.00943 0.03716
|
|
125 5PY 0.01496 -0.00653 -0.00943 -0.01264 -0.02145
|
|
126 5PZ -0.00760 -0.00014 0.00502 -0.00290 0.00082
|
|
127 6PX 0.56648 0.06562 0.15957 0.24403 0.58188
|
|
128 6PY -1.00007 -0.03789 0.24403 0.44134 -0.33595
|
|
129 6PZ -0.20689 -0.13021 -0.22404 0.12935 -0.65691
|
|
130 7PX 0.37775 -0.16821 1.03343 1.68275 0.29315
|
|
131 7PY -4.45328 0.09711 1.68275 2.97650 -0.16925
|
|
132 7PZ -0.48453 -0.62627 -3.12714 1.80546 -0.24339
|
|
133 8D 0 0.01741 -0.01456 0.01479 -0.00854 0.02183
|
|
134 8D+1 0.02270 0.00352 0.02832 0.00039 0.04636
|
|
135 8D-1 -0.00108 -0.00203 0.00039 0.02877 -0.02677
|
|
136 8D+2 -0.00016 -0.00392 0.00463 -0.01727 -0.02767
|
|
137 8D-2 0.03103 0.00679 -0.02262 0.00463 0.04792
|
|
138 9D 0 0.11566 0.12208 -0.87780 0.50680 -0.56810
|
|
139 9D+1 -0.38045 0.21617 -0.33566 -0.08649 -0.06237
|
|
140 9D-1 -0.64418 -0.12481 -0.08649 -0.43553 0.03601
|
|
141 9D+2 0.39474 0.15882 -0.54293 -0.58603 0.17607
|
|
142 9D-2 0.83986 -0.27508 0.04089 -0.54293 -0.30496
|
|
143 5 H 1S 0.01779 -0.00198 0.01908 0.01102 -0.00588
|
|
144 2S -2.55568 -1.10737 0.40333 0.23286 -2.28278
|
|
145 3S -10.32271 -2.00405 4.02349 2.32296 -3.08608
|
|
146 4S 0.00405 -0.05729 -0.66401 -0.38337 -0.14368
|
|
147 5PX -0.01847 -0.01131 -0.00175 0.00943 -0.03716
|
|
148 5PY 0.01496 -0.00653 0.00943 -0.01264 -0.02145
|
|
149 5PZ -0.00760 -0.00014 -0.00502 -0.00290 0.00082
|
|
150 6PX -0.56648 -0.06562 0.15957 -0.24403 -0.58188
|
|
151 6PY -1.00007 -0.03789 -0.24403 0.44134 -0.33595
|
|
152 6PZ -0.20689 -0.13021 0.22404 0.12935 -0.65691
|
|
153 7PX -0.37775 0.16821 1.03343 -1.68275 -0.29315
|
|
154 7PY -4.45328 0.09711 -1.68275 2.97650 -0.16925
|
|
155 7PZ -0.48453 -0.62627 3.12714 1.80546 -0.24339
|
|
156 8D 0 0.01741 -0.01456 -0.01479 -0.00854 0.02183
|
|
157 8D+1 -0.02270 -0.00352 0.02832 -0.00039 -0.04636
|
|
158 8D-1 -0.00108 -0.00203 -0.00039 0.02877 -0.02677
|
|
159 8D+2 -0.00016 -0.00392 -0.00463 -0.01727 -0.02767
|
|
160 8D-2 -0.03103 -0.00679 -0.02262 -0.00463 -0.04792
|
|
161 9D 0 0.11566 0.12208 0.87780 0.50680 -0.56810
|
|
162 9D+1 0.38045 -0.21617 -0.33566 0.08649 0.06237
|
|
163 9D-1 -0.64418 -0.12481 0.08649 -0.43553 0.03601
|
|
164 9D+2 0.39474 0.15882 0.54293 -0.58603 0.17607
|
|
165 9D-2 -0.83986 0.27508 0.04089 0.54293 0.30496
|
|
76 77 78 79 80
|
|
(E)--V (E)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 1.16668 1.16668 1.27120 1.27120 1.28587
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00921 0.00000 0.00000 -0.03588 0.00000
|
|
7 6PY 0.00000 0.00921 -0.03588 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.15812 0.00000 0.00000 0.38654 0.00000
|
|
10 7PY 0.00000 0.15812 0.38654 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -4.18761 0.00000 0.00000 -6.99433 0.00000
|
|
13 8PY 0.00000 -4.18761 -6.99433 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.73220 0.00000 0.00000 -0.40287 0.00000
|
|
16 9PY 0.00000 0.73220 -0.40287 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 0.02468 0.00000 0.00000 -0.06657 0.00000
|
|
20 10D-1 0.00000 0.02468 -0.06657 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.07217 -0.01887 0.00000 0.00000
|
|
22 10D-2 -0.07217 0.00000 0.00000 -0.01887 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.13917 0.00000 0.00000 0.69033 0.00000
|
|
25 11D-1 0.00000 -0.13917 0.69033 0.00000 0.00000
|
|
26 11D+2 0.00000 1.67426 0.53030 0.00000 0.00000
|
|
27 11D-2 1.67426 0.00000 0.00000 0.53030 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -1.81672 0.00000 0.00000 -0.55460 0.00000
|
|
30 12D-1 0.00000 -1.81672 -0.55460 0.00000 0.00000
|
|
31 12D+2 0.00000 1.39718 0.54088 0.00000 0.00000
|
|
32 12D-2 1.39718 0.00000 0.00000 0.54088 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.01095 0.00000 0.00000 -0.04049 0.00000
|
|
35 13F-1 0.00000 0.01095 -0.04049 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00270 0.00664 0.00000 0.00000
|
|
37 13F-2 0.00270 0.00000 0.00000 0.00664 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01771
|
|
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 0.48727 0.00000 0.00000 0.42275 0.00000
|
|
42 14F-1 0.00000 0.48727 0.42275 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.70481 -0.80243 0.00000 0.00000
|
|
44 14F-2 -0.70481 0.00000 0.00000 -0.80243 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.81054
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00744 0.00000 0.00000 -0.04271 0.00000
|
|
54 7PY 0.00000 0.00744 -0.04271 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX -0.36455 0.00000 0.00000 -0.06922 0.00000
|
|
57 8PY 0.00000 -0.36455 -0.06922 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.01891 0.00000 0.00000 0.09038 0.00000
|
|
60 9PY 0.00000 0.01891 0.09038 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10PX 1.56003 0.00000 0.00000 0.88572 0.00000
|
|
63 10PY 0.00000 1.56003 0.88572 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 11PX -0.12084 0.00000 0.00000 -0.01276 0.00000
|
|
66 11PY 0.00000 -0.12084 -0.01276 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D+1 -0.01241 0.00000 0.00000 -0.12591 0.00000
|
|
70 12D-1 0.00000 -0.01241 -0.12591 0.00000 0.00000
|
|
71 12D+2 0.00000 0.02840 -0.02813 0.00000 0.00000
|
|
72 12D-2 0.02840 0.00000 0.00000 -0.02813 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D+1 0.08478 0.00000 0.00000 -0.42019 0.00000
|
|
75 13D-1 0.00000 0.08478 -0.42019 0.00000 0.00000
|
|
76 13D+2 0.00000 0.17846 -0.02725 0.00000 0.00000
|
|
77 13D-2 0.17846 0.00000 0.00000 -0.02725 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D+1 -0.75763 0.00000 0.00000 0.10069 0.00000
|
|
80 14D-1 0.00000 -0.75763 0.10069 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00535 0.19536 0.00000 0.00000
|
|
82 14D-2 0.00535 0.00000 0.00000 0.19536 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F+1 -0.01269 0.00000 0.00000 0.00824 0.00000
|
|
85 15F-1 0.00000 -0.01269 0.00824 0.00000 0.00000
|
|
86 15F+2 0.00000 -0.02074 0.03543 0.00000 0.00000
|
|
87 15F-2 -0.02074 0.00000 0.00000 0.03543 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 -0.15078
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 16F+1 -0.00268 0.00000 0.00000 -0.30806 0.00000
|
|
92 16F-1 0.00000 -0.00268 -0.30806 0.00000 0.00000
|
|
93 16F+2 0.00000 0.15081 -0.30614 0.00000 0.00000
|
|
94 16F-2 0.15081 0.00000 0.00000 -0.30614 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.99225
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 3 H 1S 0.00000 0.03983 0.06920 0.00000 0.00000
|
|
98 2S 0.00000 2.12214 1.77020 0.00000 0.00000
|
|
99 3S 0.00000 7.01688 8.70352 0.00000 0.00000
|
|
100 4S 0.00000 -0.67807 0.30875 0.00000 0.00000
|
|
101 5PX 0.01786 0.00000 0.00000 -0.01563 -0.01080
|
|
102 5PY 0.00000 -0.01391 0.00151 0.00000 0.00000
|
|
103 5PZ 0.00000 -0.01622 0.02439 0.00000 0.00000
|
|
104 6PX -0.64511 0.00000 0.00000 0.11601 0.39947
|
|
105 6PY 0.00000 -0.35812 -0.36921 0.00000 0.00000
|
|
106 6PZ 0.00000 0.65389 -0.51850 0.00000 0.00000
|
|
107 7PX -2.16578 0.00000 0.00000 -0.12738 0.03094
|
|
108 7PY 0.00000 -1.60784 -1.96070 0.00000 0.00000
|
|
109 7PZ 0.00000 1.78742 0.21553 0.00000 0.00000
|
|
110 8D 0 0.00000 0.03791 -0.00650 0.00000 0.00000
|
|
111 8D+1 -0.01071 0.00000 0.00000 -0.03750 -0.01558
|
|
112 8D-1 0.00000 0.00044 -0.01180 0.00000 0.00000
|
|
113 8D+2 0.00000 -0.03717 -0.00105 0.00000 0.00000
|
|
114 8D-2 0.00929 0.00000 0.00000 -0.00558 -0.01684
|
|
115 9D 0 0.00000 -0.30553 -0.46928 0.00000 0.00000
|
|
116 9D+1 0.18429 0.00000 0.00000 0.99722 0.67899
|
|
117 9D-1 0.00000 -0.56338 1.39527 0.00000 0.00000
|
|
118 9D+2 0.00000 1.06615 0.36059 0.00000 0.00000
|
|
119 9D-2 1.50748 0.00000 0.00000 0.46252 0.21470
|
|
120 4 H 1S 0.03449 -0.01991 -0.03460 0.05993 0.00000
|
|
121 2S 1.83782 -1.06107 -0.88510 1.53304 0.00000
|
|
122 3S 6.07680 -3.50844 -4.35176 7.53747 0.00000
|
|
123 4S -0.58723 0.33904 -0.15438 0.26739 0.00000
|
|
124 5PX -0.00597 0.01376 -0.00742 -0.00277 0.00540
|
|
125 5PY 0.01376 0.00992 -0.01134 -0.00742 0.00935
|
|
126 5PZ -0.01405 0.00811 -0.01219 0.02112 0.00000
|
|
127 6PX -0.42986 -0.12427 0.21011 -0.24791 -0.19974
|
|
128 6PY -0.12427 -0.57336 -0.00530 0.21011 -0.34596
|
|
129 6PZ 0.56629 -0.32695 0.25925 -0.44904 0.00000
|
|
130 7PX -1.74732 -0.24160 0.79385 -1.50237 -0.01547
|
|
131 7PY -0.24160 -2.02630 -0.58571 0.79385 -0.02679
|
|
132 7PZ 1.54795 -0.89371 -0.10776 0.18665 0.00000
|
|
133 8D 0 0.03283 -0.01895 0.00325 -0.00563 0.00000
|
|
134 8D+1 -0.00235 -0.00483 -0.01113 -0.01823 0.00779
|
|
135 8D-1 -0.00483 -0.00792 -0.03108 -0.01113 0.01349
|
|
136 8D+2 0.02012 -0.00232 -0.00445 -0.00196 0.01458
|
|
137 8D-2 -0.02555 0.02012 -0.00196 -0.00219 0.00842
|
|
138 9D 0 -0.26460 0.15277 0.23464 -0.40641 0.00000
|
|
139 9D+1 -0.37646 0.32375 -0.17236 1.29576 -0.33949
|
|
140 9D-1 0.32375 -0.00263 1.09673 -0.17236 -0.58802
|
|
141 9D+2 0.19110 1.39715 0.43704 0.04414 -0.18594
|
|
142 9D-2 1.17648 0.19110 0.04414 0.38607 -0.10735
|
|
143 5 H 1S -0.03449 -0.01991 -0.03460 -0.05993 0.00000
|
|
144 2S -1.83782 -1.06107 -0.88510 -1.53304 0.00000
|
|
145 3S -6.07680 -3.50844 -4.35176 -7.53747 0.00000
|
|
146 4S 0.58723 0.33904 -0.15438 -0.26739 0.00000
|
|
147 5PX -0.00597 -0.01376 0.00742 -0.00277 0.00540
|
|
148 5PY -0.01376 0.00992 -0.01134 0.00742 -0.00935
|
|
149 5PZ 0.01405 0.00811 -0.01219 -0.02112 0.00000
|
|
150 6PX -0.42986 0.12427 -0.21011 -0.24791 -0.19974
|
|
151 6PY 0.12427 -0.57336 -0.00530 -0.21011 0.34596
|
|
152 6PZ -0.56629 -0.32695 0.25925 0.44904 0.00000
|
|
153 7PX -1.74732 0.24160 -0.79385 -1.50237 -0.01547
|
|
154 7PY 0.24160 -2.02630 -0.58571 -0.79385 0.02679
|
|
155 7PZ -1.54795 -0.89371 -0.10776 -0.18665 0.00000
|
|
156 8D 0 -0.03283 -0.01895 0.00325 0.00563 0.00000
|
|
157 8D+1 -0.00235 0.00483 0.01113 -0.01823 0.00779
|
|
158 8D-1 0.00483 -0.00792 -0.03108 0.01113 -0.01349
|
|
159 8D+2 -0.02012 -0.00232 -0.00445 0.00196 -0.01458
|
|
160 8D-2 -0.02555 -0.02012 0.00196 -0.00219 0.00842
|
|
161 9D 0 0.26460 0.15277 0.23464 0.40641 0.00000
|
|
162 9D+1 -0.37646 -0.32375 0.17236 1.29576 -0.33949
|
|
163 9D-1 -0.32375 -0.00263 1.09673 0.17236 0.58802
|
|
164 9D+2 -0.19110 1.39715 0.43704 -0.04414 0.18594
|
|
165 9D-2 1.17648 -0.19110 -0.04414 0.38607 -0.10735
|
|
81 82 83 84 85
|
|
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.38269 1.40669 1.40669 1.49319 1.56941
|
|
1 1 C 1S -0.03240 0.00000 0.00000 0.00302 0.00318
|
|
2 2S -0.20526 0.00000 0.00000 -0.10711 -0.00486
|
|
3 3S -0.50522 0.00000 0.00000 -0.19267 0.14143
|
|
4 4S 14.42202 0.00000 0.00000 7.69046 -7.52180
|
|
5 5S 3.58794 0.00000 0.00000 3.41663 -0.52728
|
|
6 6PX 0.00000 0.00000 -0.00679 0.00000 0.00000
|
|
7 6PY 0.00000 -0.00679 0.00000 0.00000 0.00000
|
|
8 6PZ -0.05928 0.00000 0.00000 -0.08724 0.26303
|
|
9 7PX 0.00000 0.00000 0.62656 0.00000 0.00000
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10 7PY 0.00000 0.62656 0.00000 0.00000 0.00000
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11 7PZ -0.76982 0.00000 0.00000 -1.61276 1.05234
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12 8PX 0.00000 0.00000 0.44102 0.00000 0.00000
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13 8PY 0.00000 0.44102 0.00000 0.00000 0.00000
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|
14 8PZ -4.90818 0.00000 0.00000 1.89036 11.19404
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15 9PX 0.00000 0.00000 0.18286 0.00000 0.00000
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16 9PY 0.00000 0.18286 0.00000 0.00000 0.00000
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17 9PZ -0.26003 0.00000 0.00000 0.13624 1.22147
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|
18 10D 0 0.00620 0.00000 0.00000 -0.09451 -0.01097
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19 10D+1 0.00000 0.00000 0.01619 0.00000 0.00000
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20 10D-1 0.00000 0.01619 0.00000 0.00000 0.00000
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21 10D+2 0.00000 -0.02571 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 -0.02571 0.00000 0.00000
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|
23 11D 0 -1.20069 0.00000 0.00000 0.12182 1.47108
|
|
24 11D+1 0.00000 0.00000 -0.03250 0.00000 0.00000
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25 11D-1 0.00000 -0.03250 0.00000 0.00000 0.00000
|
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26 11D+2 0.00000 0.33602 0.00000 0.00000 0.00000
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|
27 11D-2 0.00000 0.00000 0.33602 0.00000 0.00000
|
|
28 12D 0 -0.05630 0.00000 0.00000 -0.29246 1.34288
|
|
29 12D+1 0.00000 0.00000 1.78576 0.00000 0.00000
|
|
30 12D-1 0.00000 1.78576 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -1.71833 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -1.71833 0.00000 0.00000
|
|
33 13F 0 0.13689 0.00000 0.00000 0.06362 -0.01956
|
|
34 13F+1 0.00000 0.00000 -0.01797 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.01797 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.05074 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.05074 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.12000 0.00000 0.00000 -0.16781 0.00217
|
|
40 14F 0 -0.81957 0.00000 0.00000 0.56941 0.27735
|
|
41 14F+1 0.00000 0.00000 0.08469 0.00000 0.00000
|
|
42 14F-1 0.00000 0.08469 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.68802 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.68802 0.00000 0.00000
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|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -1.10914 0.00000 0.00000 1.68115 1.21423
|
|
47 2 Cl 1S -0.02024 0.00000 0.00000 0.05445 0.00852
|
|
48 2S 0.02364 0.00000 0.00000 0.13097 0.09160
|
|
49 3S -0.29913 0.00000 0.00000 1.15486 0.33233
|
|
50 4S -0.10437 0.00000 0.00000 0.23634 0.16113
|
|
51 5S 1.75363 0.00000 0.00000 -3.86195 -6.10794
|
|
52 6S 0.62136 0.00000 0.00000 -3.18043 -1.73891
|
|
53 7PX 0.00000 0.00000 -0.00163 0.00000 0.00000
|
|
54 7PY 0.00000 -0.00163 0.00000 0.00000 0.00000
|
|
55 7PZ -0.05271 0.00000 0.00000 0.04056 -0.02327
|
|
56 8PX 0.00000 0.00000 0.03204 0.00000 0.00000
|
|
57 8PY 0.00000 0.03204 0.00000 0.00000 0.00000
|
|
58 8PZ -0.10600 0.00000 0.00000 -0.02701 1.24114
|
|
59 9PX 0.00000 0.00000 0.00072 0.00000 0.00000
|
|
60 9PY 0.00000 0.00072 0.00000 0.00000 0.00000
|
|
61 9PZ 0.06458 0.00000 0.00000 -0.06495 -0.05954
|
|
62 10PX 0.00000 0.00000 -0.85281 0.00000 0.00000
|
|
63 10PY 0.00000 -0.85281 0.00000 0.00000 0.00000
|
|
64 10PZ -1.47922 0.00000 0.00000 3.56700 2.25549
|
|
65 11PX 0.00000 0.00000 -0.08195 0.00000 0.00000
|
|
66 11PY 0.00000 -0.08195 0.00000 0.00000 0.00000
|
|
67 11PZ -0.07443 0.00000 0.00000 0.44987 -0.30086
|
|
68 12D 0 0.02587 0.00000 0.00000 -0.00155 0.01891
|
|
69 12D+1 0.00000 0.00000 0.01010 0.00000 0.00000
|
|
70 12D-1 0.00000 0.01010 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 -0.03227 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 -0.03227 0.00000 0.00000
|
|
73 13D 0 0.14154 0.00000 0.00000 -0.14524 -0.81993
|
|
74 13D+1 0.00000 0.00000 0.09110 0.00000 0.00000
|
|
75 13D-1 0.00000 0.09110 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 -0.32807 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 -0.32807 0.00000 0.00000
|
|
78 14D 0 0.30727 0.00000 0.00000 -0.76663 0.29030
|
|
79 14D+1 0.00000 0.00000 0.13569 0.00000 0.00000
|
|
80 14D-1 0.00000 0.13569 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 0.57566 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.57566 0.00000 0.00000
|
|
83 15F 0 -0.03940 0.00000 0.00000 0.13155 0.02524
|
|
84 15F+1 0.00000 0.00000 -0.04390 0.00000 0.00000
|
|
85 15F-1 0.00000 -0.04390 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 0.10383 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.10383 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.10352 0.00000 0.00000 0.03891 0.04362
|
|
90 16F 0 0.23033 0.00000 0.00000 -0.73124 -0.09738
|
|
91 16F+1 0.00000 0.00000 0.36614 0.00000 0.00000
|
|
92 16F-1 0.00000 0.36614 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 -0.83944 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 -0.83944 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 -0.71508 0.00000 0.00000 -0.26573 -0.29192
|
|
97 3 H 1S -0.03291 0.03164 0.00000 -0.02418 -0.03937
|
|
98 2S -3.20126 -0.42820 0.00000 -0.67109 2.62711
|
|
99 3S -4.79404 -0.24690 0.00000 -1.20549 3.14465
|
|
100 4S -0.30031 -0.15830 0.00000 -0.16001 0.17008
|
|
101 5PX 0.00000 0.00000 -0.00394 0.00000 0.00000
|
|
102 5PY 0.02968 -0.00061 0.00000 0.00390 -0.00684
|
|
103 5PZ -0.00974 -0.00460 0.00000 -0.02438 0.04723
|
|
104 6PX 0.00000 0.00000 -0.06994 0.00000 0.00000
|
|
105 6PY 0.95094 0.09189 0.00000 0.89472 -0.33486
|
|
106 6PZ -0.64383 0.18736 0.00000 0.39916 -0.53389
|
|
107 7PX 0.00000 0.00000 0.63836 0.00000 0.00000
|
|
108 7PY 0.55723 -0.35559 0.00000 -0.14649 -0.83169
|
|
109 7PZ 0.09661 -0.98447 0.00000 0.23818 -1.28377
|
|
110 8D 0 0.03323 0.00546 0.00000 0.03440 0.01994
|
|
111 8D+1 0.00000 0.00000 0.02332 0.00000 0.00000
|
|
112 8D-1 0.06273 0.00200 0.00000 0.02579 -0.02471
|
|
113 8D+2 0.06053 -0.01253 0.00000 0.07068 0.00168
|
|
114 8D-2 0.00000 0.00000 -0.00511 0.00000 0.00000
|
|
115 9D 0 -0.88674 -0.01497 0.00000 0.84521 -0.14692
|
|
116 9D+1 0.00000 0.00000 -0.90314 0.00000 0.00000
|
|
117 9D-1 -0.52991 0.04977 0.00000 -0.16887 0.58962
|
|
118 9D+2 -0.16214 0.50167 0.00000 -0.49763 -0.13190
|
|
119 9D-2 0.00000 0.00000 0.55881 0.00000 0.00000
|
|
120 4 H 1S -0.03291 -0.01582 0.02740 -0.02418 -0.03937
|
|
121 2S -3.20126 0.21410 -0.37083 -0.67109 2.62711
|
|
122 3S -4.79404 0.12345 -0.21383 -1.20549 3.14465
|
|
123 4S -0.30031 0.07915 -0.13709 -0.16001 0.17008
|
|
124 5PX 0.02570 -0.00144 -0.00144 0.00338 -0.00592
|
|
125 5PY -0.01484 -0.00310 -0.00144 -0.00195 0.00342
|
|
126 5PZ -0.00974 0.00230 -0.00399 -0.02438 0.04723
|
|
127 6PX 0.82354 -0.07007 0.05143 0.77485 -0.29000
|
|
128 6PY -0.47547 -0.02949 -0.07007 -0.44736 0.16743
|
|
129 6PZ -0.64383 -0.09368 0.16226 0.39916 -0.53389
|
|
130 7PX 0.48257 0.43039 -0.10710 -0.12686 -0.72026
|
|
131 7PY -0.27861 0.38987 0.43039 0.07325 0.41584
|
|
132 7PZ 0.09661 0.49223 -0.85258 0.23818 -1.28377
|
|
133 8D 0 0.03323 -0.00273 0.00473 0.03440 0.01994
|
|
134 8D+1 0.05433 0.00923 0.00733 0.02234 -0.02140
|
|
135 8D-1 -0.03136 0.01799 0.00923 -0.01290 0.01236
|
|
136 8D+2 -0.03027 -0.00696 0.00321 -0.03534 -0.00084
|
|
137 8D-2 0.05242 0.00321 -0.01067 0.06121 0.00145
|
|
138 9D 0 -0.88674 0.00748 -0.01296 0.84521 -0.14692
|
|
139 9D+1 -0.45892 -0.41262 -0.18846 -0.14625 0.51063
|
|
140 9D-1 0.26496 -0.66491 -0.41262 0.08444 -0.29481
|
|
141 9D+2 0.08107 0.54453 0.02474 0.24882 0.06595
|
|
142 9D-2 -0.14042 0.02474 0.51595 -0.43096 -0.11423
|
|
143 5 H 1S -0.03291 -0.01582 -0.02740 -0.02418 -0.03937
|
|
144 2S -3.20126 0.21410 0.37083 -0.67109 2.62711
|
|
145 3S -4.79404 0.12345 0.21383 -1.20549 3.14465
|
|
146 4S -0.30031 0.07915 0.13709 -0.16001 0.17008
|
|
147 5PX -0.02570 0.00144 -0.00144 -0.00338 0.00592
|
|
148 5PY -0.01484 -0.00310 0.00144 -0.00195 0.00342
|
|
149 5PZ -0.00974 0.00230 0.00399 -0.02438 0.04723
|
|
150 6PX -0.82354 0.07007 0.05143 -0.77485 0.29000
|
|
151 6PY -0.47547 -0.02949 0.07007 -0.44736 0.16743
|
|
152 6PZ -0.64383 -0.09368 -0.16226 0.39916 -0.53389
|
|
153 7PX -0.48257 -0.43039 -0.10710 0.12686 0.72026
|
|
154 7PY -0.27861 0.38987 -0.43039 0.07325 0.41584
|
|
155 7PZ 0.09661 0.49223 0.85258 0.23818 -1.28377
|
|
156 8D 0 0.03323 -0.00273 -0.00473 0.03440 0.01994
|
|
157 8D+1 -0.05433 -0.00923 0.00733 -0.02234 0.02140
|
|
158 8D-1 -0.03136 0.01799 -0.00923 -0.01290 0.01236
|
|
159 8D+2 -0.03027 -0.00696 -0.00321 -0.03534 -0.00084
|
|
160 8D-2 -0.05242 -0.00321 -0.01067 -0.06121 -0.00145
|
|
161 9D 0 -0.88674 0.00748 0.01296 0.84521 -0.14692
|
|
162 9D+1 0.45892 0.41262 -0.18846 0.14625 -0.51063
|
|
163 9D-1 0.26496 -0.66491 0.41262 0.08444 -0.29481
|
|
164 9D+2 0.08107 0.54453 -0.02474 0.24882 0.06595
|
|
165 9D-2 0.14042 -0.02474 0.51595 0.43096 0.11423
|
|
86 87 88 89 90
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.58093 1.58093 1.62375 1.66063 1.66828
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.11884 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.79162 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 49.90445 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 9.48216 0.00000
|
|
6 6PX 0.00000 0.23660 0.00000 0.00000 0.00000
|
|
7 6PY -0.23660 0.00000 0.00000 0.00000 0.05994
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.03556 0.00000
|
|
9 7PX 0.00000 2.16074 0.00000 0.00000 0.00000
|
|
10 7PY -2.16074 0.00000 0.00000 0.00000 -0.82877
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.78890 0.00000
|
|
12 8PX 0.00000 20.11123 0.00000 0.00000 0.00000
|
|
13 8PY -20.11123 0.00000 0.00000 0.00000 -0.75203
|
|
14 8PZ 0.00000 0.00000 0.00000 0.31783 0.00000
|
|
15 9PX 0.00000 2.39419 0.00000 0.00000 0.00000
|
|
16 9PY -2.39419 0.00000 0.00000 0.00000 0.05055
|
|
17 9PZ 0.00000 0.00000 0.00000 0.35446 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.05389 0.00000
|
|
19 10D+1 0.00000 -0.02655 0.00000 0.00000 0.00000
|
|
20 10D-1 0.02655 0.00000 0.00000 0.00000 -0.00717
|
|
21 10D+2 0.02749 0.00000 0.00000 0.00000 -0.01839
|
|
22 10D-2 0.00000 -0.02749 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.68342 0.00000
|
|
24 11D+1 0.00000 -1.35474 0.00000 0.00000 0.00000
|
|
25 11D-1 1.35474 0.00000 0.00000 0.00000 0.69831
|
|
26 11D+2 2.38102 0.00000 0.00000 0.00000 1.29447
|
|
27 11D-2 0.00000 -2.38102 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.62308 0.00000
|
|
29 12D+1 0.00000 -0.16769 0.00000 0.00000 0.00000
|
|
30 12D-1 0.16769 0.00000 0.00000 0.00000 -0.07011
|
|
31 12D+2 3.63892 0.00000 0.00000 0.00000 -0.55814
|
|
32 12D-2 0.00000 -3.63892 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.01830 0.00000
|
|
34 13F+1 0.00000 -0.05008 0.00000 0.00000 0.00000
|
|
35 13F-1 0.05008 0.00000 0.00000 0.00000 -0.13299
|
|
36 13F+2 -0.05085 0.00000 0.00000 0.00000 0.03514
|
|
37 13F-2 0.00000 0.05085 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.07776 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.14922 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 3.52208 0.00000
|
|
41 14F+1 0.00000 0.19814 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.19814 0.00000 0.00000 0.00000 2.83814
|
|
43 14F+2 -0.75578 0.00000 0.00000 0.00000 -1.84658
|
|
44 14F-2 0.00000 0.75578 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 1.26576 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -1.54170 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.01443 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.06204 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.38286 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.20670 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 -7.92750 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 -6.00522 0.00000
|
|
53 7PX 0.00000 0.01044 0.00000 0.00000 0.00000
|
|
54 7PY -0.01044 0.00000 0.00000 0.00000 0.07849
|
|
55 7PZ 0.00000 0.00000 0.00000 0.02155 0.00000
|
|
56 8PX 0.00000 0.08760 0.00000 0.00000 0.00000
|
|
57 8PY -0.08760 0.00000 0.00000 0.00000 -0.90835
|
|
58 8PZ 0.00000 0.00000 0.00000 1.74415 0.00000
|
|
59 9PX 0.00000 -0.02311 0.00000 0.00000 0.00000
|
|
60 9PY 0.02311 0.00000 0.00000 0.00000 -0.09224
|
|
61 9PZ 0.00000 0.00000 0.00000 -0.10990 0.00000
|
|
62 10PX 0.00000 -2.34429 0.00000 0.00000 0.00000
|
|
63 10PY 2.34429 0.00000 0.00000 0.00000 -0.39202
|
|
64 10PZ 0.00000 0.00000 0.00000 6.72300 0.00000
|
|
65 11PX 0.00000 -0.29214 0.00000 0.00000 0.00000
|
|
66 11PY 0.29214 0.00000 0.00000 0.00000 0.17260
|
|
67 11PZ 0.00000 0.00000 0.00000 0.85298 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 -0.00880 0.00000
|
|
69 12D+1 0.00000 0.03831 0.00000 0.00000 0.00000
|
|
70 12D-1 -0.03831 0.00000 0.00000 0.00000 0.00662
|
|
71 12D+2 0.01186 0.00000 0.00000 0.00000 0.05953
|
|
72 12D-2 0.00000 -0.01186 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 -1.00569 0.00000
|
|
74 13D+1 0.00000 0.17863 0.00000 0.00000 0.00000
|
|
75 13D-1 -0.17863 0.00000 0.00000 0.00000 1.37780
|
|
76 13D+2 0.04079 0.00000 0.00000 0.00000 0.26219
|
|
77 13D-2 0.00000 -0.04079 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 -1.97687 0.00000
|
|
79 14D+1 0.00000 1.42808 0.00000 0.00000 0.00000
|
|
80 14D-1 -1.42808 0.00000 0.00000 0.00000 -0.17011
|
|
81 14D+2 -0.10436 0.00000 0.00000 0.00000 0.03266
|
|
82 14D-2 0.00000 0.10436 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 -0.02575 0.00000
|
|
84 15F+1 0.00000 0.07279 0.00000 0.00000 0.00000
|
|
85 15F-1 -0.07279 0.00000 0.00000 0.00000 0.01901
|
|
86 15F+2 0.00790 0.00000 0.00000 0.00000 0.06104
|
|
87 15F-2 0.00000 -0.00790 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.04761 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 -0.02644 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.63892 0.00000
|
|
91 16F+1 0.00000 -0.70713 0.00000 0.00000 0.00000
|
|
92 16F-1 0.70713 0.00000 0.00000 0.00000 -0.48023
|
|
93 16F+2 -0.08976 0.00000 0.00000 0.00000 -0.40877
|
|
94 16F-2 0.00000 0.08976 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 -0.34775 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.18278 0.00000
|
|
97 3 H 1S -0.03401 0.00000 0.00000 -0.06188 -0.15221
|
|
98 2S 6.72227 0.00000 0.00000 -9.09465 3.27444
|
|
99 3S 20.45000 0.00000 0.00000 -9.81889 -0.94988
|
|
100 4S 2.10023 0.00000 0.00000 -0.54697 -0.05151
|
|
101 5PX 0.00000 0.04830 0.01645 0.00000 0.00000
|
|
102 5PY -0.04210 0.00000 0.00000 -0.01280 -0.04748
|
|
103 5PZ -0.00064 0.00000 0.00000 -0.01020 0.00236
|
|
104 6PX 0.00000 -0.65283 -0.32899 0.00000 0.00000
|
|
105 6PY -1.00348 0.00000 0.00000 2.29320 -0.05561
|
|
106 6PZ 0.52350 0.00000 0.00000 -0.47992 0.65135
|
|
107 7PX 0.00000 -0.23031 -1.36906 0.00000 0.00000
|
|
108 7PY -2.69379 0.00000 0.00000 1.46172 -0.00549
|
|
109 7PZ 2.12671 0.00000 0.00000 -0.61902 -0.05975
|
|
110 8D 0 -0.02796 0.00000 0.00000 0.04639 0.01020
|
|
111 8D+1 0.00000 0.00811 -0.00301 0.00000 0.00000
|
|
112 8D-1 -0.02886 0.00000 0.00000 0.04681 0.00407
|
|
113 8D+2 -0.06240 0.00000 0.00000 0.08270 0.01254
|
|
114 8D-2 0.00000 -0.03254 -0.03392 0.00000 0.00000
|
|
115 9D 0 0.48681 0.00000 0.00000 0.33227 -0.79016
|
|
116 9D+1 0.00000 -0.08425 0.18646 0.00000 0.00000
|
|
117 9D-1 0.18822 0.00000 0.00000 0.08081 -0.22448
|
|
118 9D+2 0.50060 0.00000 0.00000 -0.72426 0.39239
|
|
119 9D-2 0.00000 0.44002 1.38007 0.00000 0.00000
|
|
120 4 H 1S 0.01701 0.02945 0.00000 -0.06188 0.07611
|
|
121 2S -3.36113 -5.82165 0.00000 -9.09465 -1.63722
|
|
122 3S -10.22500 -17.71022 0.00000 -9.81889 0.47494
|
|
123 4S -1.05011 -1.81885 0.00000 -0.54697 0.02575
|
|
124 5PX -0.00269 0.04365 -0.00823 -0.01108 0.03314
|
|
125 5PY -0.04675 0.00269 -0.01425 0.00640 0.00993
|
|
126 5PZ 0.00032 0.00055 0.00000 -0.01020 -0.00118
|
|
127 6PX 0.71721 0.58940 0.16449 1.98597 -0.30409
|
|
128 6PY 0.23876 -0.71721 0.28491 -1.14660 -0.58231
|
|
129 6PZ -0.26175 -0.45336 0.00000 -0.47992 -0.32567
|
|
130 7PX 1.26617 1.96276 0.68453 1.26589 0.20798
|
|
131 7PY -0.50071 -1.26617 1.18564 -0.73086 0.35474
|
|
132 7PZ -1.06335 -1.84178 0.00000 -0.61902 0.02987
|
|
133 8D 0 0.01398 0.02421 0.00000 0.04639 -0.00510
|
|
134 8D+1 0.00898 0.02367 0.00151 0.04054 -0.00341
|
|
135 8D-1 -0.01330 -0.00898 0.00261 -0.02341 -0.00184
|
|
136 8D+2 0.00881 -0.04111 0.02937 -0.04135 0.02492
|
|
137 8D-2 0.04111 0.03866 0.01696 0.07162 0.00715
|
|
138 9D 0 -0.24340 -0.42159 0.00000 0.33227 0.39508
|
|
139 9D+1 -0.04502 -0.16223 -0.09323 0.06998 0.57847
|
|
140 9D-1 0.11024 0.04502 -0.16148 -0.04040 0.77746
|
|
141 9D+2 -0.20486 0.40730 -1.19517 0.36213 0.45688
|
|
142 9D-2 -0.40730 -0.26545 -0.69003 -0.62723 0.03723
|
|
143 5 H 1S 0.01701 -0.02945 0.00000 -0.06188 0.07611
|
|
144 2S -3.36113 5.82165 0.00000 -9.09465 -1.63722
|
|
145 3S -10.22500 17.71022 0.00000 -9.81889 0.47494
|
|
146 4S -1.05011 1.81885 0.00000 -0.54697 0.02575
|
|
147 5PX 0.00269 0.04365 -0.00823 0.01108 -0.03314
|
|
148 5PY -0.04675 -0.00269 0.01425 0.00640 0.00993
|
|
149 5PZ 0.00032 -0.00055 0.00000 -0.01020 -0.00118
|
|
150 6PX -0.71721 0.58940 0.16449 -1.98597 0.30409
|
|
151 6PY 0.23876 0.71721 -0.28491 -1.14660 -0.58231
|
|
152 6PZ -0.26175 0.45336 0.00000 -0.47992 -0.32567
|
|
153 7PX -1.26617 1.96276 0.68453 -1.26589 -0.20798
|
|
154 7PY -0.50071 1.26617 -1.18564 -0.73086 0.35474
|
|
155 7PZ -1.06335 1.84178 0.00000 -0.61902 0.02987
|
|
156 8D 0 0.01398 -0.02421 0.00000 0.04639 -0.00510
|
|
157 8D+1 -0.00898 0.02367 0.00151 -0.04054 0.00341
|
|
158 8D-1 -0.01330 0.00898 -0.00261 -0.02341 -0.00184
|
|
159 8D+2 0.00881 0.04111 -0.02937 -0.04135 0.02492
|
|
160 8D-2 -0.04111 0.03866 0.01696 -0.07162 -0.00715
|
|
161 9D 0 -0.24340 0.42159 0.00000 0.33227 0.39508
|
|
162 9D+1 0.04502 -0.16223 -0.09323 -0.06998 -0.57847
|
|
163 9D-1 0.11024 -0.04502 0.16148 -0.04040 0.77746
|
|
164 9D+2 -0.20486 -0.40730 1.19517 0.36213 0.45688
|
|
165 9D-2 0.40730 -0.26545 -0.69003 0.62723 -0.03723
|
|
91 92 93 94 95
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.66828 1.70084 1.70084 1.75016 1.81849
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.02966 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.05432 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.14752 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 18.30800 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 2.18143 0.00000
|
|
6 6PX 0.05994 0.00000 -0.05658 0.00000 0.09082
|
|
7 6PY 0.00000 -0.05658 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.10854 0.00000
|
|
9 7PX -0.82877 0.00000 -0.29176 0.00000 1.45541
|
|
10 7PY 0.00000 -0.29176 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -2.44031 0.00000
|
|
12 8PX -0.75203 0.00000 -0.86460 0.00000 -0.49796
|
|
13 8PY 0.00000 -0.86460 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.29768 0.00000
|
|
15 9PX 0.05055 0.00000 -0.00321 0.00000 -0.11746
|
|
16 9PY 0.00000 -0.00321 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.11463 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00375 0.00000
|
|
19 10D+1 -0.00717 0.00000 0.01031 0.00000 -0.00190
|
|
20 10D-1 0.00000 0.01031 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.01194 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.01839 0.00000 0.01194 0.00000 0.01278
|
|
23 11D 0 0.00000 0.00000 0.00000 0.24385 0.00000
|
|
24 11D+1 0.69831 0.00000 -0.32940 0.00000 1.48001
|
|
25 11D-1 0.00000 -0.32940 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.40428 0.00000 0.00000 0.00000
|
|
27 11D-2 1.29447 0.00000 -0.40428 0.00000 1.21099
|
|
28 12D 0 0.00000 0.00000 0.00000 2.33080 0.00000
|
|
29 12D+1 -0.07011 0.00000 -0.78291 0.00000 2.00464
|
|
30 12D-1 0.00000 -0.78291 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.53820 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.55814 0.00000 0.53820 0.00000 2.19467
|
|
33 13F 0 0.00000 0.00000 0.00000 0.01620 0.00000
|
|
34 13F+1 -0.13299 0.00000 -0.02699 0.00000 -0.01615
|
|
35 13F-1 0.00000 -0.02699 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.01554 0.00000 0.00000 0.00000
|
|
37 13F-2 0.03514 0.00000 -0.01554 0.00000 -0.09562
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.06492 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.39000 0.00000
|
|
41 14F+1 2.83814 0.00000 0.07758 0.00000 0.73333
|
|
42 14F-1 0.00000 0.07758 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.67335 0.00000 0.00000 0.00000
|
|
44 14F-2 -1.84658 0.00000 0.67335 0.00000 1.21422
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -2.53242 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 -0.00539 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.05961 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.02343 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.04935 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 -4.72827 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 -0.56071 0.00000
|
|
53 7PX 0.07849 0.00000 0.01075 0.00000 0.02328
|
|
54 7PY 0.00000 0.01075 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 -0.05652 0.00000
|
|
56 8PX -0.90835 0.00000 -0.45564 0.00000 -0.08565
|
|
57 8PY 0.00000 -0.45564 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 1.20337 0.00000
|
|
59 9PX -0.09224 0.00000 -0.00061 0.00000 -0.03265
|
|
60 9PY 0.00000 -0.00061 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.05639 0.00000
|
|
62 10PX -0.39202 0.00000 2.21877 0.00000 -1.40584
|
|
63 10PY 0.00000 2.21877 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 0.63635 0.00000
|
|
65 11PX 0.17260 0.00000 0.28997 0.00000 -0.00168
|
|
66 11PY 0.00000 0.28997 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 -0.17733 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.13417 0.00000
|
|
69 12D+1 0.00662 0.00000 -0.10302 0.00000 0.05665
|
|
70 12D-1 0.00000 -0.10302 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 -0.05811 0.00000 0.00000 0.00000
|
|
72 12D-2 0.05953 0.00000 -0.05811 0.00000 -0.07162
|
|
73 13D 0 0.00000 0.00000 0.00000 -0.45251 0.00000
|
|
74 13D+1 1.37780 0.00000 0.06139 0.00000 0.50274
|
|
75 13D-1 0.00000 0.06139 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 -0.06826 0.00000 0.00000 0.00000
|
|
77 13D-2 0.26219 0.00000 -0.06826 0.00000 -0.17470
|
|
78 14D 0 0.00000 0.00000 0.00000 0.97368 0.00000
|
|
79 14D+1 -0.17011 0.00000 -1.81192 0.00000 0.74189
|
|
80 14D-1 0.00000 -1.81192 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 -0.47146 0.00000 0.00000 0.00000
|
|
82 14D-2 0.03266 0.00000 -0.47146 0.00000 -0.67002
|
|
83 15F 0 0.00000 0.00000 0.00000 0.13813 0.00000
|
|
84 15F+1 0.01901 0.00000 -0.14537 0.00000 0.10159
|
|
85 15F-1 0.00000 -0.14537 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 -0.09174 0.00000 0.00000 0.00000
|
|
87 15F-2 0.06104 0.00000 -0.09174 0.00000 -0.12792
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 -0.03821 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 -1.06112 0.00000
|
|
91 16F+1 -0.48023 0.00000 1.33894 0.00000 -0.82953
|
|
92 16F-1 0.00000 1.33894 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.79206 0.00000 0.00000 0.00000
|
|
94 16F-2 -0.40877 0.00000 0.79206 0.00000 0.90045
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.24203 0.00000
|
|
97 3 H 1S 0.00000 0.03065 0.00000 -0.02165 0.00000
|
|
98 2S 0.00000 -0.08720 0.00000 -3.99002 0.00000
|
|
99 3S 0.00000 0.82418 0.00000 -3.02517 0.00000
|
|
100 4S 0.00000 -0.15358 0.00000 -0.16808 0.00000
|
|
101 5PX 0.02906 0.00000 -0.00798 0.00000 0.01478
|
|
102 5PY 0.00000 0.03398 0.00000 -0.02478 0.00000
|
|
103 5PZ 0.00000 0.00116 0.00000 0.01755 0.00000
|
|
104 6PX -0.75787 0.00000 0.17565 0.00000 -0.21071
|
|
105 6PY 0.00000 -0.46628 0.00000 0.96233 0.00000
|
|
106 6PZ 0.00000 -0.31489 0.00000 -0.59657 0.00000
|
|
107 7PX 0.47482 0.00000 -0.71593 0.00000 -0.88134
|
|
108 7PY 0.00000 -0.57514 0.00000 1.34143 0.00000
|
|
109 7PZ 0.00000 -0.73557 0.00000 0.43265 0.00000
|
|
110 8D 0 0.00000 0.04103 0.00000 0.01587 0.00000
|
|
111 8D+1 -0.00381 0.00000 0.00109 0.00000 0.01439
|
|
112 8D-1 0.00000 -0.02286 0.00000 0.01206 0.00000
|
|
113 8D+2 0.00000 -0.01121 0.00000 0.00560 0.00000
|
|
114 8D-2 0.02905 0.00000 -0.01750 0.00000 0.01654
|
|
115 9D 0 0.00000 -1.06758 0.00000 -0.34884 0.00000
|
|
116 9D+1 1.11143 0.00000 -0.07866 0.00000 -0.83180
|
|
117 9D-1 0.00000 0.38006 0.00000 -0.43645 0.00000
|
|
118 9D+2 0.00000 -0.25100 0.00000 0.76404 0.00000
|
|
119 9D-2 0.47838 0.00000 0.16164 0.00000 0.18153
|
|
120 4 H 1S -0.13182 -0.01532 0.02654 -0.02165 -0.06993
|
|
121 2S 2.83575 0.04360 -0.07552 -3.99002 0.92019
|
|
122 3S -0.82262 -0.41209 0.71377 -3.02517 0.53150
|
|
123 4S -0.04461 0.07679 -0.13301 -0.16808 -0.12683
|
|
124 5PX -0.02834 -0.01817 0.02349 -0.02146 -0.04867
|
|
125 5PY 0.03314 0.00251 -0.01817 0.01239 0.03663
|
|
126 5PZ 0.00204 -0.00058 0.00101 0.01755 0.01424
|
|
127 6PX -0.23117 0.27797 -0.30580 0.83340 0.74767
|
|
128 6PY -0.30409 0.01517 0.27797 -0.48117 -0.55332
|
|
129 6PZ 0.56408 0.15744 -0.27270 -0.59657 -0.04757
|
|
130 7PX 0.11459 -0.06097 -0.61033 1.16171 0.71703
|
|
131 7PY 0.20798 -0.68073 -0.06097 -0.67071 -0.92282
|
|
132 7PZ -0.05174 0.36778 -0.63702 0.43265 -1.24513
|
|
133 8D 0 0.00883 -0.02052 0.03553 0.01587 -0.00449
|
|
134 8D+1 0.00210 0.01037 -0.01687 0.01045 0.00176
|
|
135 8D-1 -0.00341 -0.00489 0.01037 -0.00603 0.00729
|
|
136 8D+2 0.00715 -0.01592 -0.00272 -0.00280 0.00562
|
|
137 8D-2 0.01667 -0.00272 -0.01278 0.00485 0.00681
|
|
138 9D 0 -0.68430 0.53379 -0.92455 -0.34884 0.05008
|
|
139 9D+1 0.10950 -0.19863 0.26538 -0.37798 0.45039
|
|
140 9D-1 0.57847 0.03602 -0.19863 0.21822 -0.74027
|
|
141 9D+2 0.03723 0.05848 0.17868 -0.38202 -0.19452
|
|
142 9D-2 0.41389 0.17868 -0.14784 0.66168 0.51845
|
|
143 5 H 1S 0.13182 -0.01532 -0.02654 -0.02165 0.06993
|
|
144 2S -2.83575 0.04360 0.07552 -3.99002 -0.92019
|
|
145 3S 0.82262 -0.41209 -0.71377 -3.02517 -0.53150
|
|
146 4S 0.04461 0.07679 0.13301 -0.16808 0.12683
|
|
147 5PX -0.02834 0.01817 0.02349 0.02146 -0.04867
|
|
148 5PY -0.03314 0.00251 0.01817 0.01239 -0.03663
|
|
149 5PZ -0.00204 -0.00058 -0.00101 0.01755 -0.01424
|
|
150 6PX -0.23117 -0.27797 -0.30580 -0.83340 0.74767
|
|
151 6PY 0.30409 0.01517 -0.27797 -0.48117 0.55332
|
|
152 6PZ -0.56408 0.15744 0.27270 -0.59657 0.04757
|
|
153 7PX 0.11459 0.06097 -0.61033 -1.16171 0.71703
|
|
154 7PY -0.20798 -0.68073 0.06097 -0.67071 0.92282
|
|
155 7PZ 0.05174 0.36778 0.63702 0.43265 1.24513
|
|
156 8D 0 -0.00883 -0.02052 -0.03553 0.01587 0.00449
|
|
157 8D+1 0.00210 -0.01037 -0.01687 -0.01045 0.00176
|
|
158 8D-1 0.00341 -0.00489 -0.01037 -0.00603 -0.00729
|
|
159 8D+2 -0.00715 -0.01592 0.00272 -0.00280 -0.00562
|
|
160 8D-2 0.01667 0.00272 -0.01278 -0.00485 0.00681
|
|
161 9D 0 0.68430 0.53379 0.92455 -0.34884 -0.05008
|
|
162 9D+1 0.10950 0.19863 0.26538 0.37798 0.45039
|
|
163 9D-1 -0.57847 0.03602 0.19863 0.21822 0.74027
|
|
164 9D+2 -0.03723 0.05848 -0.17868 -0.38202 0.19452
|
|
165 9D-2 0.41389 -0.17868 -0.14784 -0.66168 0.51845
|
|
96 97 98 99 100
|
|
(E)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 1.81849 1.92999 1.92999 1.93288 1.96566
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04379 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.10938 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.00675 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -8.84574 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -4.34007 0.00000
|
|
6 6PX 0.00000 0.00000 -0.20492 0.00000 0.00000
|
|
7 6PY 0.09082 -0.20492 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.13651 0.00000
|
|
9 7PX 0.00000 0.00000 -3.76627 0.00000 0.00000
|
|
10 7PY 1.45541 -3.76627 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.73271 0.00000
|
|
12 8PX 0.00000 0.00000 -2.36871 0.00000 0.00000
|
|
13 8PY -0.49796 -2.36871 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -7.03487 0.00000
|
|
15 9PX 0.00000 0.00000 -0.43389 0.00000 0.00000
|
|
16 9PY -0.11746 -0.43389 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.94449 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.08375 0.00000
|
|
19 10D+1 0.00000 0.00000 0.02207 0.00000 0.00000
|
|
20 10D-1 -0.00190 0.02207 0.00000 0.00000 0.00000
|
|
21 10D+2 0.01278 0.03024 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.03024 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -2.80476 0.00000
|
|
24 11D+1 0.00000 0.00000 0.36196 0.00000 0.00000
|
|
25 11D-1 1.48001 0.36196 0.00000 0.00000 0.00000
|
|
26 11D+2 1.21099 0.27411 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.27411 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -2.68440 0.00000
|
|
29 12D+1 0.00000 0.00000 2.92499 0.00000 0.00000
|
|
30 12D-1 2.00464 2.92499 0.00000 0.00000 0.00000
|
|
31 12D+2 2.19467 -1.57376 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -1.57376 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.07523 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.04316 0.00000 0.00000
|
|
35 13F-1 -0.01615 -0.04316 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.09562 -0.07704 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.07704 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.04548
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.07667 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.35563 0.00000
|
|
41 14F+1 0.00000 0.00000 2.28913 0.00000 0.00000
|
|
42 14F-1 0.73333 2.28913 0.00000 0.00000 0.00000
|
|
43 14F+2 1.21422 2.00702 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 2.00702 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 4.34538
|
|
46 14F-3 0.00000 0.00000 0.00000 0.35813 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 -0.11963 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.41780 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -2.87941 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 -0.81144 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 11.40026 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 9.77191 0.00000
|
|
53 7PX 0.00000 0.00000 0.01336 0.00000 0.00000
|
|
54 7PY 0.02328 0.01336 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 0.06883 0.00000
|
|
56 8PX 0.00000 0.00000 -0.20403 0.00000 0.00000
|
|
57 8PY -0.08565 -0.20403 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 0.13721 0.00000
|
|
59 9PX 0.00000 0.00000 -0.01236 0.00000 0.00000
|
|
60 9PY -0.03265 -0.01236 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 -0.09371 0.00000
|
|
62 10PX 0.00000 0.00000 -3.17035 0.00000 0.00000
|
|
63 10PY -1.40584 -3.17035 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 -10.81658 0.00000
|
|
65 11PX 0.00000 0.00000 -0.17705 0.00000 0.00000
|
|
66 11PY -0.00168 -0.17705 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 -1.47377 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.17479 0.00000
|
|
69 12D+1 0.00000 0.00000 0.09922 0.00000 0.00000
|
|
70 12D-1 0.05665 0.09922 0.00000 0.00000 0.00000
|
|
71 12D+2 -0.07162 -0.11305 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 -0.11305 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 1.01877 0.00000
|
|
74 13D+1 0.00000 0.00000 0.65955 0.00000 0.00000
|
|
75 13D-1 0.50274 0.65955 0.00000 0.00000 0.00000
|
|
76 13D+2 -0.17470 -0.27647 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 -0.27647 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 3.40987 0.00000
|
|
79 14D+1 0.00000 0.00000 1.67893 0.00000 0.00000
|
|
80 14D-1 0.74189 1.67893 0.00000 0.00000 0.00000
|
|
81 14D+2 -0.67002 -0.12556 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 -0.12556 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.06481 0.00000
|
|
84 15F+1 0.00000 0.00000 0.02316 0.00000 0.00000
|
|
85 15F-1 0.10159 0.02316 0.00000 0.00000 0.00000
|
|
86 15F+2 -0.12792 -0.08779 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 -0.08779 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.07127
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00964 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 -1.27418 0.00000
|
|
91 16F+1 0.00000 0.00000 -0.86260 0.00000 0.00000
|
|
92 16F-1 -0.82953 -0.86260 0.00000 0.00000 0.00000
|
|
93 16F+2 0.90045 0.66055 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.66055 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 -0.40880
|
|
96 16F-3 0.00000 0.00000 0.00000 -0.08503 0.00000
|
|
97 3 H 1S -0.08075 0.11076 0.00000 -0.00281 0.00000
|
|
98 2S 1.06254 1.97646 0.00000 -0.54396 0.00000
|
|
99 3S 0.61372 7.61257 0.00000 -1.80076 0.00000
|
|
100 4S -0.14645 0.79081 0.00000 0.00204 0.00000
|
|
101 5PX 0.00000 0.00000 -0.05574 0.00000 -0.08107
|
|
102 5PY -0.06982 0.05168 0.00000 0.02048 0.00000
|
|
103 5PZ 0.01644 -0.08761 0.00000 -0.00262 0.00000
|
|
104 6PX 0.00000 0.00000 1.42468 0.00000 3.29307
|
|
105 6PY 1.06713 -1.86134 0.00000 0.03181 0.00000
|
|
106 6PZ -0.05493 3.10665 0.00000 -0.52505 0.00000
|
|
107 7PX 0.00000 0.00000 1.49516 0.00000 0.74233
|
|
108 7PY 1.24982 -3.03328 0.00000 -0.05444 0.00000
|
|
109 7PZ -1.43775 -0.02680 0.00000 -1.12593 0.00000
|
|
110 8D 0 -0.00519 -0.02051 0.00000 -0.01189 0.00000
|
|
111 8D+1 0.00000 0.00000 0.00246 0.00000 0.02125
|
|
112 8D-1 -0.00245 -0.07047 0.00000 0.02412 0.00000
|
|
113 8D+2 0.00357 -0.06073 0.00000 0.00028 0.00000
|
|
114 8D-2 0.00000 0.00000 -0.02885 0.00000 -0.03481
|
|
115 9D 0 0.05782 -0.40077 0.00000 -0.08696 0.00000
|
|
116 9D+1 0.00000 0.00000 -0.21184 0.00000 0.92007
|
|
117 9D-1 0.87779 -1.16352 0.00000 0.56690 0.00000
|
|
118 9D+2 0.63075 -0.31391 0.00000 -0.45782 0.00000
|
|
119 9D-2 0.00000 0.00000 -0.48142 0.00000 -0.42329
|
|
120 4 H 1S 0.04037 -0.05538 0.09592 -0.00281 0.00000
|
|
121 2S -0.53127 -0.98823 1.71166 -0.54396 0.00000
|
|
122 3S -0.30686 -3.80628 6.59268 -1.80076 0.00000
|
|
123 4S 0.07323 -0.39540 0.68486 0.00204 0.00000
|
|
124 5PX 0.03663 -0.04652 0.02483 0.01774 0.04053
|
|
125 5PY -0.00637 -0.02889 -0.04652 -0.01024 0.07020
|
|
126 5PZ -0.00822 0.04380 -0.07587 -0.00262 0.00000
|
|
127 6PX -0.55332 1.42289 -1.03983 0.02755 -1.64653
|
|
128 6PY 0.10875 0.60317 1.42289 -0.01590 -2.85188
|
|
129 6PZ 0.02746 -1.55333 2.69044 -0.52505 0.00000
|
|
130 7PX -0.92282 1.96087 -1.90117 -0.04714 -0.37117
|
|
131 7PY -0.34855 0.36305 1.96087 0.02722 -0.64288
|
|
132 7PZ 0.71887 0.01340 -0.02321 -1.12593 0.00000
|
|
133 8D 0 0.00259 0.01026 -0.01776 -0.01189 0.00000
|
|
134 8D+1 0.00729 0.03158 -0.05224 0.02089 -0.01063
|
|
135 8D-1 0.01018 -0.01577 0.03158 -0.01206 -0.01840
|
|
136 8D+2 0.01330 -0.03682 0.01380 -0.00014 0.03015
|
|
137 8D-2 0.00562 0.01380 -0.05276 0.00024 0.01740
|
|
138 9D 0 -0.02891 0.20039 -0.34708 -0.08696 0.00000
|
|
139 9D+1 -0.74027 0.41209 -0.92560 0.49095 -0.46004
|
|
140 9D-1 -0.40440 -0.44976 0.41209 -0.28345 -0.79680
|
|
141 9D+2 0.29384 -0.43954 -0.07253 0.22891 0.36658
|
|
142 9D-2 -0.19452 -0.07253 -0.35579 -0.39648 0.21164
|
|
143 5 H 1S 0.04037 -0.05538 -0.09592 -0.00281 0.00000
|
|
144 2S -0.53127 -0.98823 -1.71166 -0.54396 0.00000
|
|
145 3S -0.30686 -3.80628 -6.59268 -1.80076 0.00000
|
|
146 4S 0.07323 -0.39540 -0.68486 0.00204 0.00000
|
|
147 5PX -0.03663 0.04652 0.02483 -0.01774 0.04053
|
|
148 5PY -0.00637 -0.02889 0.04652 -0.01024 -0.07020
|
|
149 5PZ -0.00822 0.04380 0.07587 -0.00262 0.00000
|
|
150 6PX 0.55332 -1.42289 -1.03983 -0.02755 -1.64653
|
|
151 6PY 0.10875 0.60317 -1.42289 -0.01590 2.85188
|
|
152 6PZ 0.02746 -1.55333 -2.69044 -0.52505 0.00000
|
|
153 7PX 0.92282 -1.96087 -1.90117 0.04714 -0.37117
|
|
154 7PY -0.34855 0.36305 -1.96087 0.02722 0.64288
|
|
155 7PZ 0.71887 0.01340 0.02321 -1.12593 0.00000
|
|
156 8D 0 0.00259 0.01026 0.01776 -0.01189 0.00000
|
|
157 8D+1 -0.00729 -0.03158 -0.05224 -0.02089 -0.01063
|
|
158 8D-1 0.01018 -0.01577 -0.03158 -0.01206 0.01840
|
|
159 8D+2 0.01330 -0.03682 -0.01380 -0.00014 -0.03015
|
|
160 8D-2 -0.00562 -0.01380 -0.05276 -0.00024 0.01740
|
|
161 9D 0 -0.02891 0.20039 0.34708 -0.08696 0.00000
|
|
162 9D+1 0.74027 -0.41209 -0.92560 -0.49095 -0.46004
|
|
163 9D-1 -0.40440 -0.44976 -0.41209 -0.28345 0.79680
|
|
164 9D+2 0.29384 -0.43954 0.07253 0.22891 -0.36658
|
|
165 9D-2 0.19452 0.07253 -0.35579 0.39648 0.21164
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.04237 2.04237 2.18147 2.18750 2.18750
|
|
1 1 C 1S 0.00000 0.00000 -0.00903 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.30177 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.72831 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 28.25478 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.64159 0.00000 0.00000
|
|
6 6PX 0.00000 -0.14514 0.00000 -0.02187 0.00000
|
|
7 6PY -0.14514 0.00000 0.00000 0.00000 -0.02187
|
|
8 6PZ 0.00000 0.00000 0.00338 0.00000 0.00000
|
|
9 7PX 0.00000 -5.69440 0.00000 -2.85053 0.00000
|
|
10 7PY -5.69440 0.00000 0.00000 0.00000 -2.85053
|
|
11 7PZ 0.00000 0.00000 -0.49454 0.00000 0.00000
|
|
12 8PX 0.00000 -6.79304 0.00000 -3.89471 0.00000
|
|
13 8PY -6.79304 0.00000 0.00000 0.00000 -3.89471
|
|
14 8PZ 0.00000 0.00000 2.24824 0.00000 0.00000
|
|
15 9PX 0.00000 0.10856 0.00000 0.81151 0.00000
|
|
16 9PY 0.10856 0.00000 0.00000 0.00000 0.81151
|
|
17 9PZ 0.00000 0.00000 0.47689 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.01160 0.00000 0.00000
|
|
19 10D+1 0.00000 0.02001 0.00000 -0.00635 0.00000
|
|
20 10D-1 0.02001 0.00000 0.00000 0.00000 -0.00635
|
|
21 10D+2 0.02431 0.00000 0.00000 0.00000 0.01772
|
|
22 10D-2 0.00000 0.02431 0.00000 0.01772 0.00000
|
|
23 11D 0 0.00000 0.00000 -5.69631 0.00000 0.00000
|
|
24 11D+1 0.00000 4.94297 0.00000 -1.19729 0.00000
|
|
25 11D-1 4.94297 0.00000 0.00000 0.00000 -1.19729
|
|
26 11D+2 4.64029 0.00000 0.00000 0.00000 6.52361
|
|
27 11D-2 0.00000 4.64029 0.00000 6.52361 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.34529 0.00000 0.00000
|
|
29 12D+1 0.00000 1.25853 0.00000 -2.54712 0.00000
|
|
30 12D-1 1.25853 0.00000 0.00000 0.00000 -2.54712
|
|
31 12D+2 1.83480 0.00000 0.00000 0.00000 4.11031
|
|
32 12D-2 0.00000 1.83480 0.00000 4.11031 0.00000
|
|
33 13F 0 0.00000 0.00000 0.13778 0.00000 0.00000
|
|
34 13F+1 0.00000 0.08894 0.00000 0.04859 0.00000
|
|
35 13F-1 0.08894 0.00000 0.00000 0.00000 0.04859
|
|
36 13F+2 -0.15829 0.00000 0.00000 0.00000 -0.09453
|
|
37 13F-2 0.00000 -0.15829 0.00000 -0.09453 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.21304 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.82939 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.96479 0.00000 0.51189 0.00000
|
|
42 14F-1 -0.96479 0.00000 0.00000 0.00000 0.51189
|
|
43 14F+2 -2.22447 0.00000 0.00000 0.00000 -1.05827
|
|
44 14F-2 0.00000 -2.22447 0.00000 -1.05827 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -3.73267 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.05667 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.15069 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 1.26244 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.19882 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -2.50831 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 -1.57713 0.00000 0.00000
|
|
53 7PX 0.00000 0.04504 0.00000 -0.02244 0.00000
|
|
54 7PY 0.04504 0.00000 0.00000 0.00000 -0.02244
|
|
55 7PZ 0.00000 0.00000 -0.09869 0.00000 0.00000
|
|
56 8PX 0.00000 0.20096 0.00000 -0.15253 0.00000
|
|
57 8PY 0.20096 0.00000 0.00000 0.00000 -0.15253
|
|
58 8PZ 0.00000 0.00000 -1.57938 0.00000 0.00000
|
|
59 9PX 0.00000 -0.10470 0.00000 0.04613 0.00000
|
|
60 9PY -0.10470 0.00000 0.00000 0.00000 0.04613
|
|
61 9PZ 0.00000 0.00000 0.31889 0.00000 0.00000
|
|
62 10PX 0.00000 -0.75971 0.00000 1.60290 0.00000
|
|
63 10PY -0.75971 0.00000 0.00000 0.00000 1.60290
|
|
64 10PZ 0.00000 0.00000 2.10452 0.00000 0.00000
|
|
65 11PX 0.00000 -0.16662 0.00000 -0.22563 0.00000
|
|
66 11PY -0.16662 0.00000 0.00000 0.00000 -0.22563
|
|
67 11PZ 0.00000 0.00000 0.01660 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 -0.00562 0.00000 0.00000
|
|
69 12D+1 0.00000 0.11758 0.00000 -0.11107 0.00000
|
|
70 12D-1 0.11758 0.00000 0.00000 0.00000 -0.11107
|
|
71 12D+2 0.11108 0.00000 0.00000 0.00000 -0.01599
|
|
72 12D-2 0.00000 0.11108 0.00000 -0.01599 0.00000
|
|
73 13D 0 0.00000 0.00000 1.08893 0.00000 0.00000
|
|
74 13D+1 0.00000 0.22354 0.00000 -0.16605 0.00000
|
|
75 13D-1 0.22354 0.00000 0.00000 0.00000 -0.16605
|
|
76 13D+2 0.12617 0.00000 0.00000 0.00000 -0.02406
|
|
77 13D-2 0.00000 0.12617 0.00000 -0.02406 0.00000
|
|
78 14D 0 0.00000 0.00000 -0.51335 0.00000 0.00000
|
|
79 14D+1 0.00000 0.45134 0.00000 -0.70308 0.00000
|
|
80 14D-1 0.45134 0.00000 0.00000 0.00000 -0.70308
|
|
81 14D+2 0.07900 0.00000 0.00000 0.00000 -0.19230
|
|
82 14D-2 0.00000 0.07900 0.00000 -0.19230 0.00000
|
|
83 15F 0 0.00000 0.00000 0.06084 0.00000 0.00000
|
|
84 15F+1 0.00000 0.13132 0.00000 -0.12109 0.00000
|
|
85 15F-1 0.13132 0.00000 0.00000 0.00000 -0.12109
|
|
86 15F+2 0.03548 0.00000 0.00000 0.00000 -0.07725
|
|
87 15F-2 0.00000 0.03548 0.00000 -0.07725 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 -0.06459 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 -0.71551 0.00000 0.00000
|
|
91 16F+1 0.00000 -0.65682 0.00000 0.42449 0.00000
|
|
92 16F-1 -0.65682 0.00000 0.00000 0.00000 0.42449
|
|
93 16F+2 -0.33444 0.00000 0.00000 0.00000 0.21446
|
|
94 16F-2 0.00000 -0.33444 0.00000 0.21446 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.09540 0.00000 0.00000
|
|
97 3 H 1S -0.05650 0.00000 0.15817 0.00000 -0.07827
|
|
98 2S 10.74770 0.00000 -7.85530 0.00000 7.33886
|
|
99 3S 14.31031 0.00000 -4.33817 0.00000 9.44287
|
|
100 4S 0.30617 0.00000 -0.02707 0.00000 -0.50953
|
|
101 5PX 0.00000 0.01842 0.00000 0.10713 0.00000
|
|
102 5PY 0.01626 0.00000 0.09811 0.00000 -0.04716
|
|
103 5PZ 0.07684 0.00000 0.04297 0.00000 -0.05686
|
|
104 6PX 0.00000 -1.62649 0.00000 -3.49838 0.00000
|
|
105 6PY -5.76793 0.00000 0.44980 0.00000 -2.27873
|
|
106 6PZ -1.21164 0.00000 -2.99124 0.00000 2.57019
|
|
107 7PX 0.00000 -1.48722 0.00000 -3.84958 0.00000
|
|
108 7PY -4.34369 0.00000 0.66409 0.00000 -1.85800
|
|
109 7PZ 0.19396 0.00000 -1.24675 0.00000 2.88903
|
|
110 8D 0 -0.07266 0.00000 -0.00277 0.00000 -0.02080
|
|
111 8D+1 0.00000 -0.01290 0.00000 -0.01973 0.00000
|
|
112 8D-1 -0.03822 0.00000 0.07358 0.00000 -0.06313
|
|
113 8D+2 -0.13773 0.00000 0.06034 0.00000 -0.04980
|
|
114 8D-2 0.00000 0.02871 0.00000 0.05314 0.00000
|
|
115 9D 0 -0.72896 0.00000 -1.13630 0.00000 0.31545
|
|
116 9D+1 0.00000 -0.28608 0.00000 -0.24003 0.00000
|
|
117 9D-1 0.46164 0.00000 0.38384 0.00000 -0.86491
|
|
118 9D+2 -1.37123 0.00000 -0.26220 0.00000 -0.34137
|
|
119 9D-2 0.00000 0.69108 0.00000 1.77553 0.00000
|
|
120 4 H 1S 0.02825 -0.04893 0.15817 -0.06778 0.03914
|
|
121 2S -5.37385 9.30778 -7.85530 6.35564 -3.66943
|
|
122 3S -7.15515 12.39309 -4.33817 8.17777 -4.72144
|
|
123 4S -0.15309 0.26515 -0.02707 -0.44127 0.25477
|
|
124 5PX 0.00093 0.01680 0.08497 -0.00859 0.06681
|
|
125 5PY 0.01788 0.00093 -0.04906 0.06681 0.06856
|
|
126 5PZ -0.03842 0.06654 0.04297 -0.04924 0.02843
|
|
127 6PX 1.79330 -4.73257 0.38954 -2.58364 -0.52812
|
|
128 6PY -2.66185 1.79330 -0.22490 -0.52812 -3.19346
|
|
129 6PZ 0.60582 -1.04931 -2.99124 2.22585 -1.28509
|
|
130 7PX 1.23689 -3.62957 0.57512 -2.35589 -0.86238
|
|
131 7PY -2.20134 1.23689 -0.33204 -0.86238 -3.35168
|
|
132 7PZ -0.09698 0.16797 -1.24675 2.50197 -1.44451
|
|
133 8D 0 0.03633 -0.06292 -0.00277 -0.01801 0.01040
|
|
134 8D+1 0.01096 -0.03189 0.06372 -0.05228 0.01879
|
|
135 8D-1 -0.01923 0.01096 -0.03679 0.01879 -0.03058
|
|
136 8D+2 -0.01290 0.07207 -0.03017 0.04458 0.02741
|
|
137 8D-2 0.07207 -0.09612 0.05225 -0.02407 0.04458
|
|
138 9D 0 0.36448 -0.63130 -1.13630 0.27319 -0.15773
|
|
139 9D+1 -0.32377 0.27471 0.33241 -0.70869 0.27058
|
|
140 9D-1 -0.09915 -0.32377 -0.19192 0.27058 -0.39625
|
|
141 9D+2 0.17550 0.89301 0.13110 0.91665 1.24630
|
|
142 9D-2 0.89301 -0.85565 -0.22707 0.18785 0.91665
|
|
143 5 H 1S 0.02825 0.04893 0.15817 0.06778 0.03914
|
|
144 2S -5.37385 -9.30778 -7.85530 -6.35564 -3.66943
|
|
145 3S -7.15515 -12.39309 -4.33817 -8.17777 -4.72144
|
|
146 4S -0.15309 -0.26515 -0.02707 0.44127 0.25477
|
|
147 5PX -0.00093 0.01680 -0.08497 -0.00859 -0.06681
|
|
148 5PY 0.01788 -0.00093 -0.04906 -0.06681 0.06856
|
|
149 5PZ -0.03842 -0.06654 0.04297 0.04924 0.02843
|
|
150 6PX -1.79330 -4.73257 -0.38954 -2.58364 0.52812
|
|
151 6PY -2.66185 -1.79330 -0.22490 0.52812 -3.19346
|
|
152 6PZ 0.60582 1.04931 -2.99124 -2.22585 -1.28509
|
|
153 7PX -1.23689 -3.62957 -0.57512 -2.35589 0.86238
|
|
154 7PY -2.20134 -1.23689 -0.33204 0.86238 -3.35168
|
|
155 7PZ -0.09698 -0.16797 -1.24675 -2.50197 -1.44451
|
|
156 8D 0 0.03633 0.06292 -0.00277 0.01801 0.01040
|
|
157 8D+1 -0.01096 -0.03189 -0.06372 -0.05228 -0.01879
|
|
158 8D-1 -0.01923 -0.01096 -0.03679 -0.01879 -0.03058
|
|
159 8D+2 -0.01290 -0.07207 -0.03017 -0.04458 0.02741
|
|
160 8D-2 -0.07207 -0.09612 -0.05225 -0.02407 -0.04458
|
|
161 9D 0 0.36448 0.63130 -1.13630 -0.27319 -0.15773
|
|
162 9D+1 0.32377 0.27471 -0.33241 -0.70869 -0.27058
|
|
163 9D-1 -0.09915 0.32377 -0.19192 -0.27058 -0.39625
|
|
164 9D+2 0.17550 -0.89301 0.13110 -0.91665 1.24630
|
|
165 9D-2 -0.89301 -0.85565 0.22707 0.18785 -0.91665
|
|
106 107 108 109 110
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.48302 2.62386 2.62386 2.68234 2.68234
|
|
1 1 C 1S 0.05160 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -1.52813 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.74451 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 16.81921 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 4.20123 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 -0.01159 0.00000 -0.04685
|
|
7 6PY 0.00000 -0.01159 0.00000 -0.04685 0.00000
|
|
8 6PZ 0.05728 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.37854 0.00000 0.55870
|
|
10 7PY 0.00000 -0.37854 0.00000 0.55870 0.00000
|
|
11 7PZ -0.14921 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -1.42276 0.00000 -1.77105
|
|
13 8PY 0.00000 -1.42276 0.00000 -1.77105 0.00000
|
|
14 8PZ 1.34201 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.23018 0.00000 0.24165
|
|
16 9PY 0.00000 0.23018 0.00000 0.24165 0.00000
|
|
17 9PZ 0.38708 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.12696 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.02950 0.00000 0.01329
|
|
20 10D-1 0.00000 0.02950 0.00000 0.01329 0.00000
|
|
21 10D+2 0.00000 -0.01853 0.00000 0.04160 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.01853 0.00000 0.04160
|
|
23 11D 0 1.37159 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.56904 0.00000 -0.99926
|
|
25 11D-1 0.00000 0.56904 0.00000 -0.99926 0.00000
|
|
26 11D+2 0.00000 0.62389 0.00000 0.13985 0.00000
|
|
27 11D-2 0.00000 0.00000 0.62389 0.00000 0.13985
|
|
28 12D 0 0.47368 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.11092 0.00000 -1.79620
|
|
30 12D-1 0.00000 -0.11092 0.00000 -1.79620 0.00000
|
|
31 12D+2 0.00000 0.99533 0.00000 1.48517 0.00000
|
|
32 12D-2 0.00000 0.00000 0.99533 0.00000 1.48517
|
|
33 13F 0 0.25029 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.04308 0.00000 -0.00636
|
|
35 13F-1 0.00000 0.04308 0.00000 -0.00636 0.00000
|
|
36 13F+2 0.00000 -0.05831 0.00000 0.03554 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.05831 0.00000 0.03554
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.29762 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 1.76467 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.42149 0.00000 -0.08523
|
|
42 14F-1 0.00000 -0.42149 0.00000 -0.08523 0.00000
|
|
43 14F+2 0.00000 -0.98470 0.00000 -0.14177 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.98470 0.00000 -0.14177
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.09900 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.01999 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.08919 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.58104 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.39009 0.00000 0.00000 0.00000 0.00000
|
|
51 5S -6.85084 0.00000 0.00000 0.00000 0.00000
|
|
52 6S -5.68080 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 0.00000 -0.03137 0.00000 -0.32590
|
|
54 7PY 0.00000 -0.03137 0.00000 -0.32590 0.00000
|
|
55 7PZ -0.18920 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 0.00000 -0.04661 0.00000 -1.17788
|
|
57 8PY 0.00000 -0.04661 0.00000 -1.17788 0.00000
|
|
58 8PZ 0.81566 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 0.00000 0.09492 0.00000 0.99068
|
|
60 9PY 0.00000 0.09492 0.00000 0.99068 0.00000
|
|
61 9PZ 0.45892 0.00000 0.00000 0.00000 0.00000
|
|
62 10PX 0.00000 0.00000 0.35536 0.00000 2.19709
|
|
63 10PY 0.00000 0.35536 0.00000 2.19709 0.00000
|
|
64 10PZ 6.56244 0.00000 0.00000 0.00000 0.00000
|
|
65 11PX 0.00000 0.00000 -0.06925 0.00000 -0.37977
|
|
66 11PY 0.00000 -0.06925 0.00000 -0.37977 0.00000
|
|
67 11PZ 0.70781 0.00000 0.00000 0.00000 0.00000
|
|
68 12D 0 0.74622 0.00000 0.00000 0.00000 0.00000
|
|
69 12D+1 0.00000 0.00000 0.06661 0.00000 1.15188
|
|
70 12D-1 0.00000 0.06661 0.00000 1.15188 0.00000
|
|
71 12D+2 0.00000 -1.30563 0.00000 0.09418 0.00000
|
|
72 12D-2 0.00000 0.00000 -1.30563 0.00000 0.09418
|
|
73 13D 0 -2.09658 0.00000 0.00000 0.00000 0.00000
|
|
74 13D+1 0.00000 0.00000 -0.13962 0.00000 -1.55447
|
|
75 13D-1 0.00000 -0.13962 0.00000 -1.55447 0.00000
|
|
76 13D+2 0.00000 1.58029 0.00000 -0.09886 0.00000
|
|
77 13D-2 0.00000 0.00000 1.58029 0.00000 -0.09886
|
|
78 14D 0 -1.33582 0.00000 0.00000 0.00000 0.00000
|
|
79 14D+1 0.00000 0.00000 -0.10826 0.00000 -0.17600
|
|
80 14D-1 0.00000 -0.10826 0.00000 -0.17600 0.00000
|
|
81 14D+2 0.00000 -0.66041 0.00000 -0.00321 0.00000
|
|
82 14D-2 0.00000 0.00000 -0.66041 0.00000 -0.00321
|
|
83 15F 0 0.03452 0.00000 0.00000 0.00000 0.00000
|
|
84 15F+1 0.00000 0.00000 0.06445 0.00000 0.03535
|
|
85 15F-1 0.00000 0.06445 0.00000 0.03535 0.00000
|
|
86 15F+2 0.00000 0.09201 0.00000 0.02207 0.00000
|
|
87 15F-2 0.00000 0.00000 0.09201 0.00000 0.02207
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 -0.02149 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.58031 0.00000 0.00000 0.00000 0.00000
|
|
91 16F+1 0.00000 0.00000 -0.02120 0.00000 0.42115
|
|
92 16F-1 0.00000 -0.02120 0.00000 0.42115 0.00000
|
|
93 16F+2 0.00000 -0.29245 0.00000 0.00247 0.00000
|
|
94 16F-2 0.00000 0.00000 -0.29245 0.00000 0.00247
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.02320 0.00000 0.00000 0.00000 0.00000
|
|
97 3 H 1S 0.16791 -0.09077 0.00000 0.00651 0.00000
|
|
98 2S -3.16454 1.67534 0.00000 -0.26719 0.00000
|
|
99 3S -1.13641 2.45371 0.00000 2.37715 0.00000
|
|
100 4S -0.07835 -0.23738 0.00000 -0.06470 0.00000
|
|
101 5PX 0.00000 0.00000 -0.00706 0.00000 0.01398
|
|
102 5PY 0.12164 -0.01411 0.00000 0.02314 0.00000
|
|
103 5PZ -0.04487 0.03190 0.00000 -0.05586 0.00000
|
|
104 6PX 0.00000 0.00000 -0.46633 0.00000 -0.29172
|
|
105 6PY 0.21634 -0.61108 0.00000 0.39352 0.00000
|
|
106 6PZ 0.85586 -0.58540 0.00000 0.21343 0.00000
|
|
107 7PX 0.00000 0.00000 -0.67608 0.00000 -1.21128
|
|
108 7PY -0.34599 -0.53579 0.00000 -0.13888 0.00000
|
|
109 7PZ 0.90243 0.07052 0.00000 1.30974 0.00000
|
|
110 8D 0 0.05445 -0.00238 0.00000 0.02173 0.00000
|
|
111 8D+1 0.00000 0.00000 -0.02861 0.00000 -0.00309
|
|
112 8D-1 0.07744 0.00521 0.00000 -0.00893 0.00000
|
|
113 8D+2 0.13011 -0.00401 0.00000 -0.00401 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00803 0.00000 -0.01130
|
|
115 9D 0 0.21295 -0.01121 0.00000 -0.01135 0.00000
|
|
116 9D+1 0.00000 0.00000 0.15825 0.00000 0.16136
|
|
117 9D-1 -0.63995 0.15763 0.00000 -0.01687 0.00000
|
|
118 9D+2 -0.71427 -0.18278 0.00000 0.11206 0.00000
|
|
119 9D-2 0.00000 0.00000 0.20349 0.00000 0.26130
|
|
120 4 H 1S 0.16791 0.04539 -0.07861 -0.00325 0.00564
|
|
121 2S -3.16454 -0.83767 1.45089 0.13360 -0.23139
|
|
122 3S -1.13641 -1.22685 2.12497 -1.18857 2.05867
|
|
123 4S -0.07835 0.11869 -0.20558 0.03235 -0.05603
|
|
124 5PX 0.10534 0.00305 -0.01235 -0.00397 0.02085
|
|
125 5PY -0.06082 -0.00882 0.00305 0.01627 -0.00397
|
|
126 5PZ -0.04487 -0.01595 0.02763 0.02793 -0.04838
|
|
127 6PX 0.18735 0.06268 -0.57489 -0.29672 0.22221
|
|
128 6PY -0.10817 -0.50252 0.06268 -0.12041 -0.29672
|
|
129 6PZ 0.85586 0.29270 -0.50697 -0.10672 0.18484
|
|
130 7PX -0.29963 -0.06075 -0.57086 -0.46436 -0.40698
|
|
131 7PY 0.17299 -0.64101 -0.06075 -0.94318 -0.46436
|
|
132 7PZ 0.90243 -0.03526 0.06108 -0.65487 1.13427
|
|
133 8D 0 0.05445 0.00119 -0.00206 -0.01087 0.01882
|
|
134 8D+1 0.06707 -0.01465 -0.00324 0.00253 -0.00747
|
|
135 8D-1 -0.03872 -0.02016 -0.01465 -0.00455 0.00253
|
|
136 8D+2 -0.06505 0.00502 0.00521 -0.00948 -0.00316
|
|
137 8D-2 0.11268 0.00521 -0.00100 -0.00316 -0.00583
|
|
138 9D 0 0.21295 0.00560 -0.00971 0.00567 -0.00983
|
|
139 9D+1 -0.55421 0.00027 0.15779 0.07718 0.02769
|
|
140 9D-1 0.31997 0.15809 0.00027 0.11680 0.07718
|
|
141 9D+2 0.35713 0.10692 0.16726 0.22399 0.06463
|
|
142 9D-2 -0.61857 0.16726 -0.08621 0.06463 0.14937
|
|
143 5 H 1S 0.16791 0.04539 0.07861 -0.00325 -0.00564
|
|
144 2S -3.16454 -0.83767 -1.45089 0.13360 0.23139
|
|
145 3S -1.13641 -1.22685 -2.12497 -1.18857 -2.05867
|
|
146 4S -0.07835 0.11869 0.20558 0.03235 0.05603
|
|
147 5PX -0.10534 -0.00305 -0.01235 0.00397 0.02085
|
|
148 5PY -0.06082 -0.00882 -0.00305 0.01627 0.00397
|
|
149 5PZ -0.04487 -0.01595 -0.02763 0.02793 0.04838
|
|
150 6PX -0.18735 -0.06268 -0.57489 0.29672 0.22221
|
|
151 6PY -0.10817 -0.50252 -0.06268 -0.12041 0.29672
|
|
152 6PZ 0.85586 0.29270 0.50697 -0.10672 -0.18484
|
|
153 7PX 0.29963 0.06075 -0.57086 0.46436 -0.40698
|
|
154 7PY 0.17299 -0.64101 0.06075 -0.94318 0.46436
|
|
155 7PZ 0.90243 -0.03526 -0.06108 -0.65487 -1.13427
|
|
156 8D 0 0.05445 0.00119 0.00206 -0.01087 -0.01882
|
|
157 8D+1 -0.06707 0.01465 -0.00324 -0.00253 -0.00747
|
|
158 8D-1 -0.03872 -0.02016 0.01465 -0.00455 -0.00253
|
|
159 8D+2 -0.06505 0.00502 -0.00521 -0.00948 0.00316
|
|
160 8D-2 -0.11268 -0.00521 -0.00100 0.00316 -0.00583
|
|
161 9D 0 0.21295 0.00560 0.00971 0.00567 0.00983
|
|
162 9D+1 0.55421 -0.00027 0.15779 -0.07718 0.02769
|
|
163 9D-1 0.31997 0.15809 -0.00027 0.11680 -0.07718
|
|
164 9D+2 0.35713 0.10692 -0.16726 0.22399 -0.06463
|
|
165 9D-2 0.61857 -0.16726 -0.08621 -0.06463 0.14937
|
|
111 112 113 114 115
|
|
(A1)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 2.69818 2.91938 2.91938 2.97626 3.03506
|
|
1 1 C 1S 0.08357 0.00000 0.00000 -0.03284 -0.05106
|
|
2 2S -1.65015 0.00000 0.00000 0.68781 -0.32560
|
|
3 3S -1.53515 0.00000 0.00000 0.16386 -0.68058
|
|
4 4S 6.82302 0.00000 0.00000 23.17762 23.60637
|
|
5 5S 0.34336 0.00000 0.00000 2.69642 3.09521
|
|
6 6PX 0.00000 -0.06187 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.06187 0.00000 0.00000
|
|
8 6PZ 0.06531 0.00000 0.00000 0.03141 0.89123
|
|
9 7PX 0.00000 1.60782 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 1.60782 0.00000 0.00000
|
|
11 7PZ -1.05356 0.00000 0.00000 -1.53154 -3.22631
|
|
12 8PX 0.00000 -1.22842 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.22842 0.00000 0.00000
|
|
14 8PZ -0.61039 0.00000 0.00000 -2.68810 -0.48380
|
|
15 9PX 0.00000 -0.20213 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.20213 0.00000 0.00000
|
|
17 9PZ -0.12835 0.00000 0.00000 -0.22890 -0.02308
|
|
18 10D 0 0.07349 0.00000 0.00000 0.16769 -0.27652
|
|
19 10D+1 0.00000 -0.17756 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.17756 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.09936 0.00000 0.00000
|
|
22 10D-2 0.00000 0.09936 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.71107 0.00000 0.00000 -1.08312 0.00067
|
|
24 11D+1 0.00000 -0.70759 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.70759 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.76226 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.76226 0.00000 0.00000 0.00000
|
|
28 12D 0 0.19240 0.00000 0.00000 -0.92593 0.81045
|
|
29 12D+1 0.00000 0.58376 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.58376 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.56477 0.00000 0.00000
|
|
32 12D-2 0.00000 0.56477 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.23956 0.00000 0.00000 0.40626 0.23036
|
|
34 13F+1 0.00000 -0.06432 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.06432 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.18893 0.00000 0.00000
|
|
37 13F-2 0.00000 0.18893 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.08840 0.00000 0.00000 -0.72662 -0.20529
|
|
40 14F 0 1.21857 0.00000 0.00000 0.84476 1.13698
|
|
41 14F+1 0.00000 -0.73551 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.73551 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.22579 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.22579 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.92604 0.00000 0.00000 0.29940 -1.46447
|
|
47 2 Cl 1S -0.01813 0.00000 0.00000 -0.00169 0.00314
|
|
48 2S 0.02095 0.00000 0.00000 0.06525 -0.03246
|
|
49 3S -0.34017 0.00000 0.00000 0.07092 0.03629
|
|
50 4S -0.22949 0.00000 0.00000 -0.03912 0.17035
|
|
51 5S -1.02708 0.00000 0.00000 -0.91645 -4.58039
|
|
52 6S -0.22305 0.00000 0.00000 -0.98537 -0.46719
|
|
53 7PX 0.00000 0.50969 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.50969 0.00000 0.00000
|
|
55 7PZ 0.02894 0.00000 0.00000 0.01156 0.47045
|
|
56 8PX 0.00000 2.16535 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 2.16535 0.00000 0.00000
|
|
58 8PZ 0.64981 0.00000 0.00000 0.41394 2.78625
|
|
59 9PX 0.00000 -1.62907 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 -1.62907 0.00000 0.00000
|
|
61 9PZ -0.05154 0.00000 0.00000 -0.07108 -1.48937
|
|
62 10PX 0.00000 -1.06010 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 -1.06010 0.00000 0.00000
|
|
64 10PZ -0.03636 0.00000 0.00000 1.44385 0.76664
|
|
65 11PX 0.00000 0.11353 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.11353 0.00000 0.00000
|
|
67 11PZ 0.18128 0.00000 0.00000 0.32749 -0.00365
|
|
68 12D 0 -0.97192 0.00000 0.00000 -0.32847 0.23405
|
|
69 12D+1 0.00000 0.63077 0.00000 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.63077 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 -0.10129 0.00000 0.00000
|
|
72 12D-2 0.00000 -0.10129 0.00000 0.00000 0.00000
|
|
73 13D 0 1.11012 0.00000 0.00000 0.17824 -0.70092
|
|
74 13D+1 0.00000 -1.22704 0.00000 0.00000 0.00000
|
|
75 13D-1 0.00000 0.00000 -1.22704 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.18128 0.00000 0.00000
|
|
77 13D-2 0.00000 0.18128 0.00000 0.00000 0.00000
|
|
78 14D 0 -0.26525 0.00000 0.00000 -0.88909 0.28676
|
|
79 14D+1 0.00000 0.53151 0.00000 0.00000 0.00000
|
|
80 14D-1 0.00000 0.00000 0.53151 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 -0.00272 0.00000 0.00000
|
|
82 14D-2 0.00000 -0.00272 0.00000 0.00000 0.00000
|
|
83 15F 0 -0.01748 0.00000 0.00000 -0.43795 0.10771
|
|
84 15F+1 0.00000 -0.29393 0.00000 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 -0.29393 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 -0.10496 0.00000 0.00000
|
|
87 15F-2 0.00000 -0.10496 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 -0.00621 0.00000 0.00000 -0.40550 -0.41295
|
|
90 16F 0 -0.33940 0.00000 0.00000 0.38763 -0.24892
|
|
91 16F+1 0.00000 0.52562 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.52562 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 -0.06907 0.00000 0.00000
|
|
94 16F-2 0.00000 -0.06907 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.06091 0.00000 0.00000 0.17435 0.30643
|
|
97 3 H 1S -0.07652 0.00000 0.35333 0.50846 -0.06354
|
|
98 2S -2.49129 0.00000 -2.44352 -4.66193 -4.96592
|
|
99 3S -0.36756 0.00000 3.90988 -5.15089 -4.49595
|
|
100 4S 0.01579 0.00000 0.12804 -0.22016 -0.23157
|
|
101 5PX 0.00000 0.05838 0.00000 0.00000 0.00000
|
|
102 5PY 0.05456 0.00000 0.05575 0.12854 0.00500
|
|
103 5PZ -0.05093 0.00000 -0.10858 -0.07141 0.03012
|
|
104 6PX 0.00000 -0.01417 0.00000 0.00000 0.00000
|
|
105 6PY -0.14361 0.00000 0.88445 1.42472 1.21779
|
|
106 6PZ 0.06872 0.00000 -0.56496 -0.09150 -0.09420
|
|
107 7PX 0.00000 -0.30346 0.00000 0.00000 0.00000
|
|
108 7PY -0.33552 0.00000 -0.84051 1.20813 0.98318
|
|
109 7PZ 0.33555 0.00000 0.04379 -0.35548 -0.01173
|
|
110 8D 0 0.04654 0.00000 -0.02956 0.01452 0.11515
|
|
111 8D+1 0.00000 -0.01175 0.00000 0.00000 0.00000
|
|
112 8D-1 0.08413 0.00000 0.03315 0.10381 0.06214
|
|
113 8D+2 0.06211 0.00000 0.00369 0.04732 0.15368
|
|
114 8D-2 0.00000 -0.05636 0.00000 0.00000 0.00000
|
|
115 9D 0 -0.20631 0.00000 0.26289 0.28275 -0.14457
|
|
116 9D+1 0.00000 -0.03632 0.00000 0.00000 0.00000
|
|
117 9D-1 -0.31889 0.00000 0.20965 -0.00373 -0.50980
|
|
118 9D+2 -0.46986 0.00000 0.13172 -0.29900 -0.05980
|
|
119 9D-2 0.00000 -0.00452 0.00000 0.00000 0.00000
|
|
120 4 H 1S -0.07652 0.30600 -0.17667 0.50846 -0.06354
|
|
121 2S -2.49129 -2.11615 1.22176 -4.66193 -4.96592
|
|
122 3S -0.36756 3.38605 -1.95494 -5.15089 -4.49595
|
|
123 4S 0.01579 0.11088 -0.06402 -0.22016 -0.23157
|
|
124 5PX 0.04725 0.05641 0.00114 0.11132 0.00433
|
|
125 5PY -0.02728 0.00114 0.05772 -0.06427 -0.00250
|
|
126 5PZ -0.05093 -0.09404 0.05429 -0.07141 0.03012
|
|
127 6PX -0.12437 0.65980 -0.38912 1.23385 1.05464
|
|
128 6PY 0.07180 -0.38912 0.21048 -0.71236 -0.60890
|
|
129 6PZ 0.06872 -0.48927 0.28248 -0.09150 -0.09420
|
|
130 7PX -0.29056 -0.70625 0.23255 1.04628 0.85145
|
|
131 7PY 0.16776 0.23255 -0.43772 -0.60407 -0.49159
|
|
132 7PZ 0.33555 0.03792 -0.02190 -0.35548 -0.01173
|
|
133 8D 0 0.04654 -0.02560 0.01478 0.01452 0.11515
|
|
134 8D+1 0.07286 0.02192 -0.01944 0.08990 0.05382
|
|
135 8D-1 -0.04206 -0.01944 -0.00052 -0.05191 -0.03107
|
|
136 8D+2 -0.03105 -0.02600 -0.04135 -0.02366 -0.07684
|
|
137 8D-2 0.05379 -0.01133 -0.02600 0.04098 0.13309
|
|
138 9D 0 -0.20631 0.22767 -0.13145 0.28275 -0.14457
|
|
139 9D+1 -0.27617 0.14816 -0.10651 -0.00323 -0.44150
|
|
140 9D-1 0.15945 -0.10651 0.02517 0.00186 0.25490
|
|
141 9D+2 0.23493 -0.05899 0.02954 0.14950 0.02990
|
|
142 9D-2 -0.40691 0.09766 -0.05899 -0.25894 -0.05179
|
|
143 5 H 1S -0.07652 -0.30600 -0.17667 0.50846 -0.06354
|
|
144 2S -2.49129 2.11615 1.22176 -4.66193 -4.96592
|
|
145 3S -0.36756 -3.38605 -1.95494 -5.15089 -4.49595
|
|
146 4S 0.01579 -0.11088 -0.06402 -0.22016 -0.23157
|
|
147 5PX -0.04725 0.05641 -0.00114 -0.11132 -0.00433
|
|
148 5PY -0.02728 -0.00114 0.05772 -0.06427 -0.00250
|
|
149 5PZ -0.05093 0.09404 0.05429 -0.07141 0.03012
|
|
150 6PX 0.12437 0.65980 0.38912 -1.23385 -1.05464
|
|
151 6PY 0.07180 0.38912 0.21048 -0.71236 -0.60890
|
|
152 6PZ 0.06872 0.48927 0.28248 -0.09150 -0.09420
|
|
153 7PX 0.29056 -0.70625 -0.23255 -1.04628 -0.85145
|
|
154 7PY 0.16776 -0.23255 -0.43772 -0.60407 -0.49159
|
|
155 7PZ 0.33555 -0.03792 -0.02190 -0.35548 -0.01173
|
|
156 8D 0 0.04654 0.02560 0.01478 0.01452 0.11515
|
|
157 8D+1 -0.07286 0.02192 0.01944 -0.08990 -0.05382
|
|
158 8D-1 -0.04206 0.01944 -0.00052 -0.05191 -0.03107
|
|
159 8D+2 -0.03105 0.02600 -0.04135 -0.02366 -0.07684
|
|
160 8D-2 -0.05379 -0.01133 0.02600 -0.04098 -0.13309
|
|
161 9D 0 -0.20631 -0.22767 -0.13145 0.28275 -0.14457
|
|
162 9D+1 0.27617 0.14816 0.10651 0.00323 0.44150
|
|
163 9D-1 0.15945 0.10651 0.02517 0.00186 0.25490
|
|
164 9D+2 0.23493 0.05899 0.02954 0.14950 0.02990
|
|
165 9D-2 0.40691 0.09766 0.05899 0.25894 0.05179
|
|
116 117 118 119 120
|
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 3.10388 3.13650 3.13837 3.13837 3.17849
|
|
1 1 C 1S 0.00000 -0.01809 0.00000 0.00000 -0.04038
|
|
2 2S 0.00000 0.06573 0.00000 0.00000 0.30517
|
|
3 3S 0.00000 -0.26896 0.00000 0.00000 0.22728
|
|
4 4S 0.00000 17.33138 0.00000 0.00000 3.01317
|
|
5 5S 0.00000 2.45132 0.00000 0.00000 -0.37495
|
|
6 6PX 0.00000 0.00000 0.00000 -0.06278 0.00000
|
|
7 6PY 0.00000 0.00000 0.06278 0.00000 0.00000
|
|
8 6PZ 0.00000 0.30333 0.00000 0.00000 0.33762
|
|
9 7PX 0.00000 0.00000 0.00000 1.16078 0.00000
|
|
10 7PY 0.00000 0.00000 -1.16078 0.00000 0.00000
|
|
11 7PZ 0.00000 -1.53530 0.00000 0.00000 -2.22584
|
|
12 8PX 0.00000 0.00000 0.00000 3.89596 0.00000
|
|
13 8PY 0.00000 0.00000 -3.89596 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.08118 0.00000 0.00000 -0.52447
|
|
15 9PX 0.00000 0.00000 0.00000 0.31504 0.00000
|
|
16 9PY 0.00000 0.00000 -0.31504 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.02201 0.00000 0.00000 -0.16083
|
|
18 10D 0 0.00000 -0.01680 0.00000 0.00000 -0.16690
|
|
19 10D+1 0.00000 0.00000 0.00000 0.02453 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02453 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.09471 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.09471 0.00000
|
|
23 11D 0 0.00000 -0.80076 0.00000 0.00000 0.15890
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.65708 0.00000
|
|
25 11D-1 0.00000 0.00000 0.65708 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.36860 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.36860 0.00000
|
|
28 12D 0 0.00000 -0.39732 0.00000 0.00000 0.10995
|
|
29 12D+1 0.00000 0.00000 0.00000 0.03483 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.03483 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.25053 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -0.25053 0.00000
|
|
33 13F 0 0.00000 0.27355 0.00000 0.00000 -0.09602
|
|
34 13F+1 0.00000 0.00000 0.00000 0.30998 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.30998 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.29089 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.29089 0.00000
|
|
38 13F+3 0.09672 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.29054 0.00000 0.00000 -0.39768
|
|
40 14F 0 0.00000 0.38772 0.00000 0.00000 0.83954
|
|
41 14F+1 0.00000 0.00000 0.00000 0.10401 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.10401 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.04882 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.04882 0.00000
|
|
45 14F+3 0.08784 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.57132 0.00000 0.00000 0.79621
|
|
47 2 Cl 1S 0.00000 0.00428 0.00000 0.00000 -0.02464
|
|
48 2S 0.00000 0.01742 0.00000 0.00000 0.02062
|
|
49 3S 0.00000 0.12159 0.00000 0.00000 -0.49318
|
|
50 4S 0.00000 0.07092 0.00000 0.00000 -0.35291
|
|
51 5S 0.00000 -1.54208 0.00000 0.00000 0.15341
|
|
52 6S 0.00000 -0.38526 0.00000 0.00000 1.23497
|
|
53 7PX 0.00000 0.00000 0.00000 -0.00401 0.00000
|
|
54 7PY 0.00000 0.00000 0.00401 0.00000 0.00000
|
|
55 7PZ 0.00000 0.14473 0.00000 0.00000 -0.07666
|
|
56 8PX 0.00000 0.00000 0.00000 0.06046 0.00000
|
|
57 8PY 0.00000 0.00000 -0.06046 0.00000 0.00000
|
|
58 8PZ 0.00000 0.85630 0.00000 0.00000 0.20617
|
|
59 9PX 0.00000 0.00000 0.00000 0.02088 0.00000
|
|
60 9PY 0.00000 0.00000 -0.02088 0.00000 0.00000
|
|
61 9PZ 0.00000 -0.48200 0.00000 0.00000 0.31001
|
|
62 10PX 0.00000 0.00000 0.00000 -0.82756 0.00000
|
|
63 10PY 0.00000 0.00000 0.82756 0.00000 0.00000
|
|
64 10PZ 0.00000 0.67893 0.00000 0.00000 -1.28083
|
|
65 11PX 0.00000 0.00000 0.00000 -0.06425 0.00000
|
|
66 11PY 0.00000 0.00000 0.06425 0.00000 0.00000
|
|
67 11PZ 0.00000 0.03437 0.00000 0.00000 -0.24052
|
|
68 12D 0 0.00000 -0.00567 0.00000 0.00000 -0.21918
|
|
69 12D+1 0.00000 0.00000 0.00000 -0.08333 0.00000
|
|
70 12D-1 0.00000 0.00000 0.08333 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.04092 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 -0.04092 0.00000
|
|
73 13D 0 0.00000 -0.11097 0.00000 0.00000 0.38146
|
|
74 13D+1 0.00000 0.00000 0.00000 0.17675 0.00000
|
|
75 13D-1 0.00000 0.00000 -0.17675 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 -0.08079 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.08079 0.00000
|
|
78 14D 0 0.00000 -0.23594 0.00000 0.00000 0.82025
|
|
79 14D+1 0.00000 0.00000 0.00000 0.59734 0.00000
|
|
80 14D-1 0.00000 0.00000 -0.59734 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 0.15853 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 -0.15853 0.00000
|
|
83 15F 0 0.00000 -0.24721 0.00000 0.00000 1.27128
|
|
84 15F+1 0.00000 0.00000 0.00000 0.78399 0.00000
|
|
85 15F-1 0.00000 0.00000 -0.78399 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 1.09379 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 -1.09379 0.00000
|
|
88 15F+3 1.38538 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 1.25958 0.00000 0.00000 0.13777
|
|
90 16F 0 0.00000 0.13301 0.00000 0.00000 -1.36656
|
|
91 16F+1 0.00000 0.00000 0.00000 -0.82509 0.00000
|
|
92 16F-1 0.00000 0.00000 0.82509 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 -0.79277 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.79277 0.00000
|
|
95 16F+3 -0.87124 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.80424 0.00000 0.00000 -0.13437
|
|
97 3 H 1S 0.00000 0.15863 -0.27298 0.00000 0.27723
|
|
98 2S 0.00000 -3.63343 2.22472 0.00000 -1.40039
|
|
99 3S 0.00000 -3.87842 4.07015 0.00000 -0.66412
|
|
100 4S 0.00000 -0.18842 0.32454 0.00000 -0.01852
|
|
101 5PX -0.01732 0.00000 0.00000 -0.02342 0.00000
|
|
102 5PY 0.00000 0.03112 -0.01363 0.00000 0.03104
|
|
103 5PZ 0.00000 -0.02409 0.02863 0.00000 -0.02566
|
|
104 6PX 0.10594 0.00000 0.00000 -0.07093 0.00000
|
|
105 6PY 0.00000 0.93985 -0.95630 0.00000 0.80066
|
|
106 6PZ 0.00000 -0.28529 -0.22436 0.00000 0.20861
|
|
107 7PX -0.14522 0.00000 0.00000 -0.07095 0.00000
|
|
108 7PY 0.00000 0.63903 -0.97455 0.00000 0.26287
|
|
109 7PZ 0.00000 -0.37882 0.27318 0.00000 0.03624
|
|
110 8D 0 0.00000 0.04839 -0.04871 0.00000 0.02859
|
|
111 8D+1 -0.02070 0.00000 0.00000 -0.02915 0.00000
|
|
112 8D-1 0.00000 0.05084 0.00640 0.00000 0.04775
|
|
113 8D+2 0.00000 0.07777 -0.00988 0.00000 0.00368
|
|
114 8D-2 -0.01262 0.00000 0.00000 -0.00933 0.00000
|
|
115 9D 0 0.00000 -0.11142 -0.21895 0.00000 0.33922
|
|
116 9D+1 -0.04476 0.00000 0.00000 0.16640 0.00000
|
|
117 9D-1 0.00000 -0.18029 0.20081 0.00000 0.02136
|
|
118 9D+2 0.00000 -0.18648 -0.11255 0.00000 -0.07723
|
|
119 9D-2 0.00877 0.00000 0.00000 -0.07700 0.00000
|
|
120 4 H 1S 0.00000 0.15863 0.13649 0.23641 0.27723
|
|
121 2S 0.00000 -3.63343 -1.11236 -1.92667 -1.40039
|
|
122 3S 0.00000 -3.87842 -2.03507 -3.52485 -0.66412
|
|
123 4S 0.00000 -0.18842 -0.16227 -0.28106 -0.01852
|
|
124 5PX 0.00866 0.02695 0.01604 0.00437 0.02688
|
|
125 5PY 0.01500 -0.01556 0.01416 -0.01604 -0.01552
|
|
126 5PZ 0.00000 -0.02409 -0.01432 -0.02480 -0.02566
|
|
127 6PX -0.05297 0.81393 0.44480 0.69949 0.69339
|
|
128 6PY -0.09174 -0.46992 -0.18587 -0.44480 -0.40033
|
|
129 6PZ 0.00000 -0.28529 0.11218 0.19430 0.20861
|
|
130 7PX 0.07261 0.55342 0.45271 0.71318 0.22766
|
|
131 7PY 0.12576 -0.31952 -0.19043 -0.45271 -0.13144
|
|
132 7PZ 0.00000 -0.37882 -0.13659 -0.23658 0.03624
|
|
133 8D 0 0.00000 0.04839 0.02436 0.04219 0.02859
|
|
134 8D+1 0.01035 0.04403 0.00985 -0.01209 0.04135
|
|
135 8D-1 0.01792 -0.02542 0.02346 -0.00985 -0.02388
|
|
136 8D+2 0.01093 -0.03889 0.00453 -0.00832 -0.00184
|
|
137 8D-2 0.00631 0.06735 0.00832 0.00508 0.00319
|
|
138 9D 0 0.00000 -0.11142 0.10948 0.18962 0.33922
|
|
139 9D+1 0.02238 -0.15613 -0.15900 -0.10901 0.01850
|
|
140 9D-1 0.03876 0.09014 -0.07460 0.15900 -0.01068
|
|
141 9D+2 -0.00760 0.09324 0.02961 -0.08208 0.03862
|
|
142 9D-2 -0.00439 -0.16150 0.08208 0.06516 -0.06688
|
|
143 5 H 1S 0.00000 0.15863 0.13649 -0.23641 0.27723
|
|
144 2S 0.00000 -3.63343 -1.11236 1.92667 -1.40039
|
|
145 3S 0.00000 -3.87842 -2.03507 3.52485 -0.66412
|
|
146 4S 0.00000 -0.18842 -0.16227 0.28106 -0.01852
|
|
147 5PX 0.00866 -0.02695 -0.01604 0.00437 -0.02688
|
|
148 5PY -0.01500 -0.01556 0.01416 0.01604 -0.01552
|
|
149 5PZ 0.00000 -0.02409 -0.01432 0.02480 -0.02566
|
|
150 6PX -0.05297 -0.81393 -0.44480 0.69949 -0.69339
|
|
151 6PY 0.09174 -0.46992 -0.18587 0.44480 -0.40033
|
|
152 6PZ 0.00000 -0.28529 0.11218 -0.19430 0.20861
|
|
153 7PX 0.07261 -0.55342 -0.45271 0.71318 -0.22766
|
|
154 7PY -0.12576 -0.31952 -0.19043 0.45271 -0.13144
|
|
155 7PZ 0.00000 -0.37882 -0.13659 0.23658 0.03624
|
|
156 8D 0 0.00000 0.04839 0.02436 -0.04219 0.02859
|
|
157 8D+1 0.01035 -0.04403 -0.00985 -0.01209 -0.04135
|
|
158 8D-1 -0.01792 -0.02542 0.02346 0.00985 -0.02388
|
|
159 8D+2 -0.01093 -0.03889 0.00453 0.00832 -0.00184
|
|
160 8D-2 0.00631 -0.06735 -0.00832 0.00508 -0.00319
|
|
161 9D 0 0.00000 -0.11142 0.10948 -0.18962 0.33922
|
|
162 9D+1 0.02238 0.15613 0.15900 -0.10901 -0.01850
|
|
163 9D-1 -0.03876 0.09014 -0.07460 -0.15900 -0.01068
|
|
164 9D+2 0.00760 0.09324 0.02961 0.08208 0.03862
|
|
165 9D-2 -0.00439 0.16150 -0.08208 0.06516 0.06688
|
|
121 122 123 124 125
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.24379 3.24379 3.34133 3.34133 3.54856
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.28482 0.00000 0.40808 0.00000
|
|
7 6PY 0.28482 0.00000 0.40808 0.00000 0.39762
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 1.95299 0.00000 -4.09172 0.00000
|
|
10 7PY -1.95299 0.00000 -4.09172 0.00000 -2.34108
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 4.94158 0.00000 -9.48928 0.00000
|
|
13 8PY -4.94158 0.00000 -9.48928 0.00000 -5.95446
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.38714 0.00000 -0.91834 0.00000
|
|
16 9PY -0.38714 0.00000 -0.91834 0.00000 -0.26989
|
|
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 -0.16099 0.00000 -0.31937 0.00000
|
|
20 10D-1 0.16099 0.00000 -0.31937 0.00000 0.40036
|
|
21 10D+2 -0.04440 0.00000 -0.02899 0.00000 -0.65261
|
|
22 10D-2 0.00000 0.04440 0.00000 -0.02899 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.38671 0.00000 1.62009 0.00000
|
|
25 11D-1 0.38671 0.00000 1.62009 0.00000 -0.23770
|
|
26 11D+2 0.93270 0.00000 1.70075 0.00000 3.45116
|
|
27 11D-2 0.00000 -0.93270 0.00000 1.70075 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.69539 0.00000 -0.05176 0.00000
|
|
30 12D-1 -0.69539 0.00000 -0.05176 0.00000 0.39869
|
|
31 12D+2 1.84389 0.00000 3.36211 0.00000 1.24338
|
|
32 12D-2 0.00000 -1.84389 0.00000 3.36211 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.33503 0.00000 0.37735 0.00000
|
|
35 13F-1 -0.33503 0.00000 0.37735 0.00000 -0.25483
|
|
36 13F+2 0.08159 0.00000 -0.59075 0.00000 -0.13135
|
|
37 13F-2 0.00000 -0.08159 0.00000 -0.59075 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 -0.49298 0.00000 -0.96779 0.00000
|
|
42 14F-1 0.49298 0.00000 -0.96779 0.00000 0.15306
|
|
43 14F+2 -0.48360 0.00000 1.10850 0.00000 -0.62357
|
|
44 14F-2 0.00000 0.48360 0.00000 1.10850 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 0.11529 0.00000 0.11670 0.00000
|
|
54 7PY -0.11529 0.00000 0.11670 0.00000 0.13027
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 0.78797 0.00000 0.64945 0.00000
|
|
57 8PY -0.78797 0.00000 0.64945 0.00000 0.65639
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 -0.37013 0.00000 -0.39215 0.00000
|
|
60 9PY 0.37013 0.00000 -0.39215 0.00000 -0.45693
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10PX 0.00000 -1.93712 0.00000 1.02166 0.00000
|
|
63 10PY 1.93712 0.00000 1.02166 0.00000 0.12444
|
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 11PX 0.00000 -0.15083 0.00000 0.07786 0.00000
|
|
66 11PY 0.15083 0.00000 0.07786 0.00000 -0.11615
|
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D+1 0.00000 -0.03514 0.00000 0.22084 0.00000
|
|
70 12D-1 0.03514 0.00000 0.22084 0.00000 0.27127
|
|
71 12D+2 -0.06937 0.00000 0.07896 0.00000 0.03896
|
|
72 12D-2 0.00000 0.06937 0.00000 0.07896 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D+1 0.00000 -0.04714 0.00000 -0.63694 0.00000
|
|
75 13D-1 0.04714 0.00000 -0.63694 0.00000 -0.71472
|
|
76 13D+2 0.16031 0.00000 -0.26036 0.00000 -0.07726
|
|
77 13D-2 0.00000 -0.16031 0.00000 -0.26036 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D+1 0.00000 1.28578 0.00000 -0.44838 0.00000
|
|
80 14D-1 -1.28578 0.00000 -0.44838 0.00000 0.08716
|
|
81 14D+2 -0.41453 0.00000 -0.41954 0.00000 -0.00473
|
|
82 14D-2 0.00000 0.41453 0.00000 -0.41954 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F+1 0.00000 1.04741 0.00000 -0.00391 0.00000
|
|
85 15F-1 -1.04741 0.00000 -0.00391 0.00000 0.33114
|
|
86 15F+2 -0.85808 0.00000 -0.26258 0.00000 0.08398
|
|
87 15F-2 0.00000 0.85808 0.00000 -0.26258 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 16F+1 0.00000 -1.14556 0.00000 0.22880 0.00000
|
|
92 16F-1 1.14556 0.00000 0.22880 0.00000 0.08821
|
|
93 16F+2 0.70120 0.00000 0.53586 0.00000 0.02740
|
|
94 16F-2 0.00000 -0.70120 0.00000 0.53586 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 3 H 1S -0.22472 0.00000 -0.96388 0.00000 0.00301
|
|
98 2S 3.30935 0.00000 6.61030 0.00000 4.61806
|
|
99 3S 5.07952 0.00000 11.01205 0.00000 7.34148
|
|
100 4S 0.30545 0.00000 0.86535 0.00000 0.35635
|
|
101 5PX 0.00000 0.03071 0.00000 0.01969 0.00000
|
|
102 5PY 0.01570 0.00000 -0.32389 0.00000 -0.08951
|
|
103 5PZ 0.04185 0.00000 -0.01642 0.00000 0.25210
|
|
104 6PX 0.00000 0.04807 0.00000 0.55393 0.00000
|
|
105 6PY -0.96902 0.00000 -2.14621 0.00000 -1.08388
|
|
106 6PZ 0.07150 0.00000 0.78531 0.00000 0.62703
|
|
107 7PX 0.00000 0.81363 0.00000 -0.98334 0.00000
|
|
108 7PY -0.77535 0.00000 -1.37614 0.00000 -1.34239
|
|
109 7PZ 0.35327 0.00000 1.19838 0.00000 0.69530
|
|
110 8D 0 0.08746 0.00000 -0.10222 0.00000 -0.24549
|
|
111 8D+1 0.00000 -0.04301 0.00000 -0.07749 0.00000
|
|
112 8D-1 -0.09617 0.00000 0.06413 0.00000 -0.24102
|
|
113 8D+2 -0.00245 0.00000 -0.15188 0.00000 0.09656
|
|
114 8D-2 0.00000 -0.05659 0.00000 0.11335 0.00000
|
|
115 9D 0 -0.55172 0.00000 0.23810 0.00000 0.31261
|
|
116 9D+1 0.00000 -0.21235 0.00000 -0.66646 0.00000
|
|
117 9D-1 0.13370 0.00000 0.12138 0.00000 0.16282
|
|
118 9D+2 -0.13665 0.00000 -0.23962 0.00000 -0.09595
|
|
119 9D-2 0.00000 -0.04239 0.00000 -0.35564 0.00000
|
|
120 4 H 1S 0.11236 0.19461 0.48194 -0.83475 -0.00151
|
|
121 2S -1.65467 -2.86598 -3.30515 5.72468 -2.30903
|
|
122 3S -2.53976 -4.39899 -5.50603 9.53672 -3.67074
|
|
123 4S -0.15272 -0.26453 -0.43267 0.74941 -0.17818
|
|
124 5PX -0.02010 -0.00409 0.14878 -0.23799 -0.06124
|
|
125 5PY -0.01911 0.02010 -0.06620 0.14878 -0.19557
|
|
126 5PZ -0.02093 -0.03625 0.00821 -0.01422 -0.12605
|
|
127 6PX 0.39878 0.73878 1.16920 -1.47117 0.08830
|
|
128 6PY -0.27831 -0.39878 -0.12110 1.16920 -0.93095
|
|
129 6PZ -0.03575 -0.06192 -0.39265 0.68010 -0.31352
|
|
130 7PX -0.01657 0.78492 0.17008 -1.27794 0.43219
|
|
131 7PY -0.80406 0.01657 -1.08154 0.17008 -0.59382
|
|
132 7PZ -0.17663 -0.30594 -0.59919 1.03782 -0.34765
|
|
133 8D 0 -0.04373 -0.07575 0.05111 -0.08852 0.12274
|
|
134 8D+1 0.06027 0.06138 -0.06132 0.02872 0.05445
|
|
135 8D-1 0.00821 -0.06027 -0.04209 -0.06132 -0.14672
|
|
136 8D+2 0.04183 -0.02556 0.04705 0.11485 0.16761
|
|
137 8D-2 0.02556 -0.01231 0.11485 -0.08557 0.04103
|
|
138 9D 0 0.27586 0.47780 -0.11905 0.20620 -0.15630
|
|
139 9D+1 0.03405 -0.15336 -0.34115 -0.07558 -0.02779
|
|
140 9D-1 0.19268 -0.03405 -0.46950 -0.34115 0.11469
|
|
141 9D+2 -0.00237 -0.07752 -0.32664 -0.05024 0.21762
|
|
142 9D-2 0.07752 0.09189 -0.05024 -0.26863 0.18104
|
|
143 5 H 1S 0.11236 -0.19461 0.48194 0.83475 -0.00151
|
|
144 2S -1.65467 2.86598 -3.30515 -5.72468 -2.30903
|
|
145 3S -2.53976 4.39899 -5.50603 -9.53672 -3.67074
|
|
146 4S -0.15272 0.26453 -0.43267 -0.74941 -0.17818
|
|
147 5PX 0.02010 -0.00409 -0.14878 -0.23799 0.06124
|
|
148 5PY -0.01911 -0.02010 -0.06620 -0.14878 -0.19557
|
|
149 5PZ -0.02093 0.03625 0.00821 0.01422 -0.12605
|
|
150 6PX -0.39878 0.73878 -1.16920 -1.47117 -0.08830
|
|
151 6PY -0.27831 0.39878 -0.12110 -1.16920 -0.93095
|
|
152 6PZ -0.03575 0.06192 -0.39265 -0.68010 -0.31352
|
|
153 7PX 0.01657 0.78492 -0.17008 -1.27794 -0.43219
|
|
154 7PY -0.80406 -0.01657 -1.08154 -0.17008 -0.59382
|
|
155 7PZ -0.17663 0.30594 -0.59919 -1.03782 -0.34765
|
|
156 8D 0 -0.04373 0.07575 0.05111 0.08852 0.12274
|
|
157 8D+1 -0.06027 0.06138 0.06132 0.02872 -0.05445
|
|
158 8D-1 0.00821 0.06027 -0.04209 0.06132 -0.14672
|
|
159 8D+2 0.04183 0.02556 0.04705 -0.11485 0.16761
|
|
160 8D-2 -0.02556 -0.01231 -0.11485 -0.08557 -0.04103
|
|
161 9D 0 0.27586 -0.47780 -0.11905 -0.20620 -0.15630
|
|
162 9D+1 -0.03405 -0.15336 0.34115 -0.07558 0.02779
|
|
163 9D-1 0.19268 0.03405 -0.46950 0.34115 0.11469
|
|
164 9D+2 -0.00237 0.07752 -0.32664 0.05024 0.21762
|
|
165 9D-2 -0.07752 0.09189 0.05024 -0.26863 -0.18104
|
|
126 127 128 129 130
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.54856 3.55437 3.56024 3.58836 3.58836
|
|
1 1 C 1S 0.00000 0.00000 0.00243 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.16474 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.18701 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 1.98599 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.82789 0.00000 0.00000
|
|
6 6PX 0.39762 0.00000 0.00000 0.00000 -0.80614
|
|
7 6PY 0.00000 0.00000 0.00000 0.80614 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.65160 0.00000 0.00000
|
|
9 7PX -2.34108 0.00000 0.00000 0.00000 4.53548
|
|
10 7PY 0.00000 0.00000 0.00000 -4.53548 0.00000
|
|
11 7PZ 0.00000 0.00000 2.06240 0.00000 0.00000
|
|
12 8PX -5.95446 0.00000 0.00000 0.00000 5.94581
|
|
13 8PY 0.00000 0.00000 0.00000 -5.94581 0.00000
|
|
14 8PZ 0.00000 0.00000 4.83501 0.00000 0.00000
|
|
15 9PX -0.26989 0.00000 0.00000 0.00000 0.57769
|
|
16 9PY 0.00000 0.00000 0.00000 -0.57769 0.00000
|
|
17 9PZ 0.00000 0.00000 0.50650 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.32174 0.00000 0.00000
|
|
19 10D+1 0.40036 0.00000 0.00000 0.00000 0.17926
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.17926 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.04936 0.00000
|
|
22 10D-2 -0.65261 0.00000 0.00000 0.00000 0.04936
|
|
23 11D 0 0.00000 0.00000 1.45646 0.00000 0.00000
|
|
24 11D+1 -0.23770 0.00000 0.00000 0.00000 -1.52377
|
|
25 11D-1 0.00000 0.00000 0.00000 1.52377 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 2.06884 0.00000
|
|
27 11D-2 3.45116 0.00000 0.00000 0.00000 -2.06884
|
|
28 12D 0 0.00000 0.00000 0.62227 0.00000 0.00000
|
|
29 12D+1 0.39869 0.00000 0.00000 0.00000 -0.65617
|
|
30 12D-1 0.00000 0.00000 0.00000 0.65617 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.25374 0.00000
|
|
32 12D-2 1.24338 0.00000 0.00000 0.00000 -0.25374
|
|
33 13F 0 0.00000 0.00000 -0.54978 0.00000 0.00000
|
|
34 13F+1 -0.25483 0.00000 0.00000 0.00000 -0.09260
|
|
35 13F-1 0.00000 0.00000 0.00000 0.09260 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.75801 0.00000
|
|
37 13F-2 -0.13135 0.00000 0.00000 0.00000 -0.75801
|
|
38 13F+3 0.00000 1.00245 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.57722 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 1.22787 0.00000 0.00000
|
|
41 14F+1 0.15306 0.00000 0.00000 0.00000 -0.77187
|
|
42 14F-1 0.00000 0.00000 0.00000 0.77187 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 -1.62119 0.00000
|
|
44 14F-2 -0.62357 0.00000 0.00000 0.00000 1.62119
|
|
45 14F+3 0.00000 -0.45759 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 1.34472 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00371 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.02521 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.13381 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.16275 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -4.73425 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 -1.78825 0.00000 0.00000
|
|
53 7PX 0.13027 0.00000 0.00000 0.00000 0.06996
|
|
54 7PY 0.00000 0.00000 0.00000 -0.06996 0.00000
|
|
55 7PZ 0.00000 0.00000 0.22041 0.00000 0.00000
|
|
56 8PX 0.65639 0.00000 0.00000 0.00000 0.50562
|
|
57 8PY 0.00000 0.00000 0.00000 -0.50562 0.00000
|
|
58 8PZ 0.00000 0.00000 1.96604 0.00000 0.00000
|
|
59 9PX -0.45693 0.00000 0.00000 0.00000 -0.24613
|
|
60 9PY 0.00000 0.00000 0.00000 0.24613 0.00000
|
|
61 9PZ 0.00000 0.00000 -0.73656 0.00000 0.00000
|
|
62 10PX 0.12444 0.00000 0.00000 0.00000 0.11144
|
|
63 10PY 0.00000 0.00000 0.00000 -0.11144 0.00000
|
|
64 10PZ 0.00000 0.00000 2.46072 0.00000 0.00000
|
|
65 11PX -0.11615 0.00000 0.00000 0.00000 -0.00277
|
|
66 11PY 0.00000 0.00000 0.00000 0.00277 0.00000
|
|
67 11PZ 0.00000 0.00000 0.09394 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 0.18985 0.00000 0.00000
|
|
69 12D+1 0.27127 0.00000 0.00000 0.00000 0.07941
|
|
70 12D-1 0.00000 0.00000 0.00000 -0.07941 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 -0.09535 0.00000
|
|
72 12D-2 0.03896 0.00000 0.00000 0.00000 0.09535
|
|
73 13D 0 0.00000 0.00000 -1.09218 0.00000 0.00000
|
|
74 13D+1 -0.71472 0.00000 0.00000 0.00000 -0.46064
|
|
75 13D-1 0.00000 0.00000 0.00000 0.46064 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.26019 0.00000
|
|
77 13D-2 -0.07726 0.00000 0.00000 0.00000 -0.26019
|
|
78 14D 0 0.00000 0.00000 -0.49959 0.00000 0.00000
|
|
79 14D+1 0.08716 0.00000 0.00000 0.00000 0.00496
|
|
80 14D-1 0.00000 0.00000 0.00000 -0.00496 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.16793 0.00000
|
|
82 14D-2 -0.00473 0.00000 0.00000 0.00000 -0.16793
|
|
83 15F 0 0.00000 0.00000 -0.13478 0.00000 0.00000
|
|
84 15F+1 0.33114 0.00000 0.00000 0.00000 0.06429
|
|
85 15F-1 0.00000 0.00000 0.00000 -0.06429 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.34618 0.00000
|
|
87 15F-2 0.08398 0.00000 0.00000 0.00000 -0.34618
|
|
88 15F+3 0.00000 -0.17824 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.06686 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.50181 0.00000 0.00000
|
|
91 16F+1 0.08821 0.00000 0.00000 0.00000 0.14234
|
|
92 16F-1 0.00000 0.00000 0.00000 -0.14234 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 -0.50960 0.00000
|
|
94 16F-2 0.02740 0.00000 0.00000 0.00000 0.50960
|
|
95 16F+3 0.00000 0.20633 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 -0.14303 0.00000 0.00000
|
|
97 3 H 1S 0.00000 0.00000 0.05019 0.02714 0.00000
|
|
98 2S 0.00000 0.00000 0.85410 5.75908 0.00000
|
|
99 3S 0.00000 0.00000 0.53109 5.99039 0.00000
|
|
100 4S 0.00000 0.00000 0.01961 0.66581 0.00000
|
|
101 5PX -0.23093 -0.21214 0.00000 0.00000 0.14770
|
|
102 5PY 0.00000 0.00000 0.00896 -0.12668 0.00000
|
|
103 5PZ 0.00000 0.00000 0.16699 -0.15516 0.00000
|
|
104 6PX -0.87997 0.63547 0.00000 0.00000 -0.09133
|
|
105 6PY 0.00000 0.00000 -0.01467 -1.68363 0.00000
|
|
106 6PZ 0.00000 0.00000 0.02383 0.89095 0.00000
|
|
107 7PX -0.34429 0.48212 0.00000 0.00000 -0.63496
|
|
108 7PY 0.00000 0.00000 -0.21720 -1.24647 0.00000
|
|
109 7PZ 0.00000 0.00000 -0.43959 0.66590 0.00000
|
|
110 8D 0 0.00000 0.00000 0.20074 -0.02866 0.00000
|
|
111 8D+1 -0.11528 -0.22009 0.00000 0.00000 -0.19999
|
|
112 8D-1 0.00000 0.00000 -0.00885 0.06612 0.00000
|
|
113 8D+2 0.00000 0.00000 -0.08469 -0.16376 0.00000
|
|
114 8D-2 0.19130 -0.01138 0.00000 0.00000 -0.10742
|
|
115 9D 0 0.00000 0.00000 0.08189 0.01986 0.00000
|
|
116 9D+1 0.09864 0.17084 0.00000 0.00000 -0.33859
|
|
117 9D-1 0.00000 0.00000 0.32137 -0.54094 0.00000
|
|
118 9D+2 0.00000 0.00000 -0.30648 0.04467 0.00000
|
|
119 9D-2 0.32215 -0.63086 0.00000 0.00000 0.21144
|
|
120 4 H 1S 0.00261 0.00000 0.05019 -0.01357 -0.02350
|
|
121 2S 3.99936 0.00000 0.85410 -2.87954 -4.98751
|
|
122 3S 6.35791 0.00000 0.53109 -2.99519 -5.18783
|
|
123 4S 0.30861 0.00000 0.01961 -0.33290 -0.57661
|
|
124 5PX -0.12486 0.10607 0.00776 -0.00910 0.13193
|
|
125 5PY -0.06124 0.18372 -0.00448 -0.14244 0.00910
|
|
126 5PZ 0.21832 0.00000 0.16699 0.07758 0.13437
|
|
127 6PX -1.03290 -0.31774 -0.01270 0.76858 1.23989
|
|
128 6PY 0.08830 -0.55033 0.00733 -0.35241 -0.76858
|
|
129 6PZ 0.54303 0.00000 0.02383 -0.44548 -0.77159
|
|
130 7PX -1.09286 -0.24106 -0.18810 0.81469 0.77611
|
|
131 7PY 0.43219 -0.41753 0.10860 0.16461 -0.81469
|
|
132 7PZ 0.60215 0.00000 -0.43959 -0.33295 -0.57669
|
|
133 8D 0 -0.21260 0.00000 0.20074 0.01433 0.02482
|
|
134 8D+1 -0.20959 0.11005 -0.00766 0.05797 -0.09959
|
|
135 8D-1 0.05445 0.19060 0.00442 0.16652 -0.05797
|
|
136 8D+2 0.04103 0.00986 0.04235 0.03963 -0.11743
|
|
137 8D-2 0.12024 0.00569 -0.07335 0.11743 0.09596
|
|
138 9D 0 0.27073 0.00000 0.08189 -0.00993 -0.01720
|
|
139 9D+1 0.14678 -0.08542 0.27831 0.38085 0.32105
|
|
140 9D-1 -0.02779 -0.14795 -0.16068 0.11871 -0.38085
|
|
141 9D+2 0.18104 0.54634 0.15324 -0.14741 0.11090
|
|
142 9D-2 0.00857 0.31543 -0.26542 -0.11090 0.01936
|
|
143 5 H 1S -0.00261 0.00000 0.05019 -0.01357 0.02350
|
|
144 2S -3.99936 0.00000 0.85410 -2.87954 4.98751
|
|
145 3S -6.35791 0.00000 0.53109 -2.99519 5.18783
|
|
146 4S -0.30861 0.00000 0.01961 -0.33290 0.57661
|
|
147 5PX -0.12486 0.10607 -0.00776 0.00910 0.13193
|
|
148 5PY 0.06124 -0.18372 -0.00448 -0.14244 -0.00910
|
|
149 5PZ -0.21832 0.00000 0.16699 0.07758 -0.13437
|
|
150 6PX -1.03290 -0.31774 0.01270 -0.76858 1.23989
|
|
151 6PY -0.08830 0.55033 0.00733 -0.35241 0.76858
|
|
152 6PZ -0.54303 0.00000 0.02383 -0.44548 0.77159
|
|
153 7PX -1.09286 -0.24106 0.18810 -0.81469 0.77611
|
|
154 7PY -0.43219 0.41753 0.10860 0.16461 0.81469
|
|
155 7PZ -0.60215 0.00000 -0.43959 -0.33295 0.57669
|
|
156 8D 0 0.21260 0.00000 0.20074 0.01433 -0.02482
|
|
157 8D+1 -0.20959 0.11005 0.00766 -0.05797 -0.09959
|
|
158 8D-1 -0.05445 -0.19060 0.00442 0.16652 0.05797
|
|
159 8D+2 -0.04103 -0.00986 0.04235 0.03963 0.11743
|
|
160 8D-2 0.12024 0.00569 0.07335 -0.11743 0.09596
|
|
161 9D 0 -0.27073 0.00000 0.08189 -0.00993 0.01720
|
|
162 9D+1 0.14678 -0.08542 -0.27831 -0.38085 0.32105
|
|
163 9D-1 0.02779 0.14795 -0.16068 0.11871 0.38085
|
|
164 9D+2 -0.18104 -0.54634 0.15324 -0.14741 -0.11090
|
|
165 9D-2 0.00857 0.31543 0.26542 0.11090 0.01936
|
|
131 132 133 134 135
|
|
(E)--V (E)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 3.78132 3.78132 3.91046 3.91046 4.02306
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.23608 0.00000 -0.77128 0.00000
|
|
7 6PY 0.23608 0.00000 -0.77128 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.84821 0.00000 5.65080 0.00000
|
|
10 7PY -0.84821 0.00000 5.65080 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 4.31528 0.00000 1.03852 0.00000
|
|
13 8PY 4.31528 0.00000 1.03852 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.27737 0.00000 -0.03584 0.00000
|
|
16 9PY 0.27737 0.00000 -0.03584 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 -0.37776 0.00000 -0.74434 0.00000
|
|
20 10D-1 -0.37776 0.00000 -0.74434 0.00000 0.00000
|
|
21 10D+2 0.48618 0.00000 -0.68075 0.00000 0.00000
|
|
22 10D-2 0.00000 0.48618 0.00000 -0.68075 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 1.20771 0.00000 0.45164 0.00000
|
|
25 11D-1 1.20771 0.00000 0.45164 0.00000 0.00000
|
|
26 11D+2 -1.69324 0.00000 -0.20963 0.00000 0.00000
|
|
27 11D-2 0.00000 -1.69324 0.00000 -0.20963 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 1.18251 0.00000 0.25736 0.00000
|
|
30 12D-1 1.18251 0.00000 0.25736 0.00000 0.00000
|
|
31 12D+2 -0.66054 0.00000 0.39075 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.66054 0.00000 0.39075 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.82628 0.00000 -0.35959 0.00000
|
|
35 13F-1 -0.82628 0.00000 -0.35959 0.00000 0.00000
|
|
36 13F+2 0.00183 0.00000 0.09892 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00183 0.00000 0.09892 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.09741
|
|
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 0.71623 0.00000 0.47111 0.00000
|
|
42 14F-1 0.71623 0.00000 0.47111 0.00000 0.00000
|
|
43 14F+2 0.12011 0.00000 -0.72985 0.00000 0.00000
|
|
44 14F-2 0.00000 0.12011 0.00000 -0.72985 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.35584
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 7PX 0.00000 -0.00553 0.00000 -0.08001 0.00000
|
|
54 7PY -0.00553 0.00000 -0.08001 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 8PX 0.00000 -0.16449 0.00000 -0.60699 0.00000
|
|
57 8PY -0.16449 0.00000 -0.60699 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 9PX 0.00000 0.02180 0.00000 0.29535 0.00000
|
|
60 9PY 0.02180 0.00000 0.29535 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 10PX 0.00000 -1.47231 0.00000 0.08663 0.00000
|
|
63 10PY -1.47231 0.00000 0.08663 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 11PX 0.00000 -0.07368 0.00000 0.10017 0.00000
|
|
66 11PY -0.07368 0.00000 0.10017 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 12D+1 0.00000 -0.01677 0.00000 -0.07726 0.00000
|
|
70 12D-1 -0.01677 0.00000 -0.07726 0.00000 0.00000
|
|
71 12D+2 -0.06457 0.00000 -0.04675 0.00000 0.00000
|
|
72 12D-2 0.00000 -0.06457 0.00000 -0.04675 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 13D+1 0.00000 0.28648 0.00000 0.52208 0.00000
|
|
75 13D-1 0.28648 0.00000 0.52208 0.00000 0.00000
|
|
76 13D+2 0.15425 0.00000 0.16554 0.00000 0.00000
|
|
77 13D-2 0.00000 0.15425 0.00000 0.16554 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 14D+1 0.00000 0.81525 0.00000 -0.13467 0.00000
|
|
80 14D-1 0.81525 0.00000 -0.13467 0.00000 0.00000
|
|
81 14D+2 -0.16244 0.00000 -0.08403 0.00000 0.00000
|
|
82 14D-2 0.00000 -0.16244 0.00000 -0.08403 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 15F+1 0.00000 0.56176 0.00000 -0.13995 0.00000
|
|
85 15F-1 0.56176 0.00000 -0.13995 0.00000 0.00000
|
|
86 15F+2 -0.14807 0.00000 -0.02662 0.00000 0.00000
|
|
87 15F-2 0.00000 -0.14807 0.00000 -0.02662 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.04493
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 16F+1 0.00000 -0.58731 0.00000 -0.11263 0.00000
|
|
92 16F-1 -0.58731 0.00000 -0.11263 0.00000 0.00000
|
|
93 16F+2 0.06273 0.00000 -0.07817 0.00000 0.00000
|
|
94 16F-2 0.00000 0.06273 0.00000 -0.07817 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 -0.08666
|
|
96 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 3 H 1S -0.19163 0.00000 0.29587 0.00000 0.00000
|
|
98 2S -0.34676 0.00000 -3.64699 0.00000 0.00000
|
|
99 3S -3.98743 0.00000 -3.62802 0.00000 0.00000
|
|
100 4S -0.18032 0.00000 -0.24769 0.00000 0.00000
|
|
101 5PX 0.00000 0.24037 0.00000 0.05321 -0.15338
|
|
102 5PY 0.00119 0.00000 -0.44347 0.00000 0.00000
|
|
103 5PZ 0.07408 0.00000 0.12217 0.00000 0.00000
|
|
104 6PX 0.00000 0.55855 0.00000 -0.63741 0.54817
|
|
105 6PY -0.44824 0.00000 3.32134 0.00000 0.00000
|
|
106 6PZ -0.54874 0.00000 -1.67255 0.00000 0.00000
|
|
107 7PX 0.00000 0.36872 0.00000 -0.12290 0.52348
|
|
108 7PY 0.50192 0.00000 1.75146 0.00000 0.00000
|
|
109 7PZ -1.12352 0.00000 -0.88030 0.00000 0.00000
|
|
110 8D 0 -0.15767 0.00000 0.09275 0.00000 0.00000
|
|
111 8D+1 0.00000 0.28800 0.00000 0.07501 0.45800
|
|
112 8D-1 0.08279 0.00000 0.09264 0.00000 0.00000
|
|
113 8D+2 0.20286 0.00000 -0.04070 0.00000 0.00000
|
|
114 8D-2 0.00000 -0.00668 0.00000 0.04295 0.43583
|
|
115 9D 0 -0.43493 0.00000 0.08286 0.00000 0.00000
|
|
116 9D+1 0.00000 -0.05675 0.00000 0.03995 -0.17670
|
|
117 9D-1 0.07801 0.00000 0.76408 0.00000 0.00000
|
|
118 9D+2 -0.36045 0.00000 0.94092 0.00000 0.00000
|
|
119 9D-2 0.00000 -0.32298 0.00000 0.28562 -0.46624
|
|
120 4 H 1S 0.09581 -0.16596 -0.14794 0.25623 0.00000
|
|
121 2S 0.17338 -0.30030 1.82349 -3.15838 0.00000
|
|
122 3S 1.99371 -3.45321 1.81401 -3.14196 0.00000
|
|
123 4S 0.09016 -0.15616 0.12384 -0.21450 0.00000
|
|
124 5PX 0.10356 0.06099 0.21507 -0.31930 0.07669
|
|
125 5PY 0.18057 0.10356 -0.07096 0.21507 0.13283
|
|
126 5PZ -0.03704 0.06416 -0.06109 0.10581 0.00000
|
|
127 6PX 0.43595 -0.19654 -1.71419 2.33165 -0.27409
|
|
128 6PY 0.30685 0.43595 0.35228 -1.71419 -0.47473
|
|
129 6PZ 0.27437 -0.47522 0.83628 -1.44847 0.00000
|
|
130 7PX -0.05768 0.46862 -0.81162 1.28287 -0.26174
|
|
131 7PY 0.40202 -0.05768 0.34569 -0.81162 -0.45335
|
|
132 7PZ 0.56176 -0.97300 0.44015 -0.76236 0.00000
|
|
133 8D 0 0.07884 -0.13655 -0.04637 0.08032 0.00000
|
|
134 8D+1 0.08886 0.13409 -0.00763 0.08823 -0.22900
|
|
135 8D-1 0.23669 0.08886 0.07942 -0.00763 -0.39664
|
|
136 8D+2 0.04571 -0.09073 0.02204 0.03622 -0.37744
|
|
137 8D-2 -0.09073 0.15048 0.03622 -0.01978 -0.21791
|
|
138 9D 0 0.21747 -0.37666 -0.04143 0.07176 0.00000
|
|
139 9D+1 -0.05835 0.04432 -0.31356 0.58305 0.08835
|
|
140 9D-1 -0.02306 -0.05835 0.22099 -0.31356 0.15302
|
|
141 9D+2 -0.33235 0.01622 0.44944 -0.28376 0.40378
|
|
142 9D-2 0.01622 -0.35108 -0.28376 0.77710 0.23312
|
|
143 5 H 1S 0.09581 0.16596 -0.14794 -0.25623 0.00000
|
|
144 2S 0.17338 0.30030 1.82349 3.15838 0.00000
|
|
145 3S 1.99371 3.45321 1.81401 3.14196 0.00000
|
|
146 4S 0.09016 0.15616 0.12384 0.21450 0.00000
|
|
147 5PX -0.10356 0.06099 -0.21507 -0.31930 0.07669
|
|
148 5PY 0.18057 -0.10356 -0.07096 -0.21507 -0.13283
|
|
149 5PZ -0.03704 -0.06416 -0.06109 -0.10581 0.00000
|
|
150 6PX -0.43595 -0.19654 1.71419 2.33165 -0.27409
|
|
151 6PY 0.30685 -0.43595 0.35228 1.71419 0.47473
|
|
152 6PZ 0.27437 0.47522 0.83628 1.44847 0.00000
|
|
153 7PX 0.05768 0.46862 0.81162 1.28287 -0.26174
|
|
154 7PY 0.40202 0.05768 0.34569 0.81162 0.45335
|
|
155 7PZ 0.56176 0.97300 0.44015 0.76236 0.00000
|
|
156 8D 0 0.07884 0.13655 -0.04637 -0.08032 0.00000
|
|
157 8D+1 -0.08886 0.13409 0.00763 0.08823 -0.22900
|
|
158 8D-1 0.23669 -0.08886 0.07942 0.00763 0.39664
|
|
159 8D+2 0.04571 0.09073 0.02204 -0.03622 0.37744
|
|
160 8D-2 0.09073 0.15048 -0.03622 -0.01978 -0.21791
|
|
161 9D 0 0.21747 0.37666 -0.04143 -0.07176 0.00000
|
|
162 9D+1 0.05835 0.04432 0.31356 0.58305 0.08835
|
|
163 9D-1 -0.02306 0.05835 0.22099 0.31356 -0.15302
|
|
164 9D+2 -0.33235 -0.01622 0.44944 0.28376 -0.40378
|
|
165 9D-2 -0.01622 -0.35108 0.28376 0.77710 0.23312
|
|
136 137 138 139 140
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 4.07077 4.07079 4.07079 4.13829 4.18541
|
|
1 1 C 1S 0.03047 0.00000 0.00000 0.03681 0.00000
|
|
2 2S -0.09198 0.00000 0.00000 -0.82176 0.00000
|
|
3 3S 0.18544 0.00000 0.00000 -1.07110 0.00000
|
|
4 4S -3.47262 -0.00003 0.00000 18.32345 0.00000
|
|
5 5S 0.50637 0.00000 0.00000 1.21216 0.00000
|
|
6 6PX 0.00000 0.00000 0.88851 0.00000 0.00000
|
|
7 6PY -0.00001 0.88851 0.00000 0.00000 0.08544
|
|
8 6PZ -0.06467 0.00000 0.00000 0.39702 0.00000
|
|
9 7PX 0.00000 0.00000 -8.37690 0.00000 0.00000
|
|
10 7PY 0.00007 -8.37690 0.00000 0.00000 -1.00444
|
|
11 7PZ -0.57272 0.00000 0.00000 -1.25483 0.00000
|
|
12 8PX 0.00000 0.00000 -7.66677 0.00000 0.00000
|
|
13 8PY 0.00007 -7.66677 0.00000 0.00000 -0.87544
|
|
14 8PZ 4.73320 0.00004 0.00000 -0.17580 0.00000
|
|
15 9PX 0.00000 0.00000 -0.27602 0.00000 0.00000
|
|
16 9PY 0.00000 -0.27602 0.00000 0.00000 -0.18099
|
|
17 9PZ 0.37583 0.00000 0.00000 0.03242 0.00000
|
|
18 10D 0 -1.12054 -0.00001 0.00000 -0.05028 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.38967 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.38967 0.00000 0.00000 -0.48358
|
|
21 10D+2 0.00000 0.05198 0.00000 0.00000 0.22062
|
|
22 10D-2 0.00000 0.00000 0.05198 0.00000 0.00000
|
|
23 11D 0 3.68623 0.00003 0.00000 -0.74209 0.00000
|
|
24 11D+1 0.00000 0.00000 4.25094 0.00000 0.00000
|
|
25 11D-1 -0.00004 4.25094 0.00000 0.00000 1.79158
|
|
26 11D+2 -0.00004 4.63307 0.00000 0.00000 0.06515
|
|
27 11D-2 0.00000 0.00000 4.63307 0.00000 0.00000
|
|
28 12D 0 1.19538 0.00001 0.00000 -0.09283 0.00000
|
|
29 12D+1 0.00000 0.00000 1.41689 0.00000 0.00000
|
|
30 12D-1 -0.00001 1.41689 0.00000 0.00000 -0.76634
|
|
31 12D+2 -0.00001 0.80145 0.00000 0.00000 0.77407
|
|
32 12D-2 0.00000 0.00000 0.80145 0.00000 0.00000
|
|
33 13F 0 0.20439 0.00000 0.00000 -0.61821 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.16314 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.16314 0.00000 0.00000 0.08444
|
|
36 13F+2 0.00001 -0.65277 0.00000 0.00000 0.13103
|
|
37 13F-2 0.00000 0.00000 -0.65277 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.11498 0.00000 0.00000 0.39543 0.00000
|
|
40 14F 0 0.42291 0.00000 0.00000 1.31050 0.00000
|
|
41 14F+1 0.00000 0.00000 0.70193 0.00000 0.00000
|
|
42 14F-1 -0.00001 0.70193 0.00000 0.00000 0.80981
|
|
43 14F+2 0.00001 -0.85525 0.00000 0.00000 -0.34253
|
|
44 14F-2 0.00000 0.00000 -0.85525 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.87784 0.00001 0.00000 -1.30519 0.00000
|
|
47 2 Cl 1S -0.01313 0.00000 0.00000 0.00451 0.00000
|
|
48 2S 0.18380 0.00000 0.00000 -0.21171 0.00000
|
|
49 3S -0.00326 0.00000 0.00000 -0.17909 0.00000
|
|
50 4S -0.17397 0.00000 0.00000 0.33071 0.00000
|
|
51 5S -4.14974 -0.00004 0.00000 -2.62269 0.00000
|
|
52 6S -1.97788 -0.00002 0.00000 -1.29693 0.00000
|
|
53 7PX 0.00000 0.00000 -0.04932 0.00000 0.00000
|
|
54 7PY 0.00000 -0.04932 0.00000 0.00000 -0.13876
|
|
55 7PZ -0.03851 0.00000 0.00000 0.10097 0.00000
|
|
56 8PX 0.00000 0.00000 -0.45331 0.00000 0.00000
|
|
57 8PY 0.00000 -0.45331 0.00000 0.00000 -0.92883
|
|
58 8PZ 1.23999 0.00001 0.00000 0.78188 0.00000
|
|
59 9PX 0.00000 0.00000 0.18299 0.00000 0.00000
|
|
60 9PY 0.00000 0.18299 0.00000 0.00000 0.51037
|
|
61 9PZ 0.10838 0.00000 0.00000 -0.27351 0.00000
|
|
62 10PX 0.00000 0.00000 -0.69543 0.00000 0.00000
|
|
63 10PY 0.00001 -0.69543 0.00000 0.00000 -0.13699
|
|
64 10PZ 2.01395 0.00002 0.00000 1.84667 0.00000
|
|
65 11PX 0.00000 0.00000 -0.05889 0.00000 0.00000
|
|
66 11PY 0.00000 -0.05889 0.00000 0.00000 0.08205
|
|
67 11PZ 0.23749 0.00000 0.00000 0.20955 0.00000
|
|
68 12D 0 -0.40150 0.00000 0.00000 0.09338 0.00000
|
|
69 12D+1 0.00000 0.00000 -0.09323 0.00000 0.00000
|
|
70 12D-1 0.00000 -0.09323 0.00000 0.00000 -0.25783
|
|
71 12D+2 0.00000 -0.00057 0.00000 0.00000 -0.01987
|
|
72 12D-2 0.00000 0.00000 -0.00057 0.00000 0.00000
|
|
73 13D 0 -0.20711 0.00000 0.00000 -0.14722 0.00000
|
|
74 13D+1 0.00000 0.00000 0.60901 0.00000 0.00000
|
|
75 13D-1 -0.00001 0.60901 0.00000 0.00000 1.05000
|
|
76 13D+2 0.00000 -0.00986 0.00000 0.00000 0.07517
|
|
77 13D-2 0.00000 0.00000 -0.00986 0.00000 0.00000
|
|
78 14D 0 -0.27590 0.00000 0.00000 -0.48875 0.00000
|
|
79 14D+1 0.00000 0.00000 0.30322 0.00000 0.00000
|
|
80 14D-1 0.00000 0.30322 0.00000 0.00000 0.10968
|
|
81 14D+2 0.00000 -0.03863 0.00000 0.00000 -0.05415
|
|
82 14D-2 0.00000 0.00000 -0.03863 0.00000 0.00000
|
|
83 15F 0 0.02504 0.00000 0.00000 -0.25451 0.00000
|
|
84 15F+1 0.00000 0.00000 0.14779 0.00000 0.00000
|
|
85 15F-1 0.00000 0.14779 0.00000 0.00000 -0.14774
|
|
86 15F+2 0.00000 -0.01628 0.00000 0.00000 -0.04477
|
|
87 15F-2 0.00000 0.00000 -0.01628 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 -0.00793 0.00000 0.00000 -0.01122 0.00000
|
|
90 16F 0 -0.13747 0.00000 0.00000 0.04692 0.00000
|
|
91 16F+1 0.00000 0.00000 -0.47395 0.00000 0.00000
|
|
92 16F-1 0.00000 -0.47395 0.00000 0.00000 -0.49117
|
|
93 16F+2 0.00000 0.05947 0.00000 0.00000 0.00277
|
|
94 16F-2 0.00000 0.00000 0.05947 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 -0.02116 0.00000 0.00000 0.08158 0.00000
|
|
97 3 H 1S 0.06694 0.39251 0.00000 0.56188 0.19513
|
|
98 2S 2.01162 11.00418 0.00000 -4.39055 1.36265
|
|
99 3S 1.71575 12.06077 0.00000 -2.56952 1.38334
|
|
100 4S 0.03071 0.48597 0.00000 -0.04807 0.14678
|
|
101 5PX 0.00000 0.00000 -0.09344 0.00000 0.00000
|
|
102 5PY -0.15439 0.18003 0.00000 0.26727 -0.06697
|
|
103 5PZ 0.25305 0.01026 0.00000 -0.00580 -0.32262
|
|
104 6PX 0.00000 0.00000 -0.46765 0.00000 0.00000
|
|
105 6PY 0.23957 -5.14574 0.00000 0.25791 -0.39722
|
|
106 6PZ 0.64803 0.81443 0.00000 -0.17078 0.24873
|
|
107 7PX 0.00000 0.00000 -0.27840 0.00000 0.00000
|
|
108 7PY -0.12558 -3.38951 0.00000 0.62697 -0.06453
|
|
109 7PZ 0.12362 0.20522 0.00000 -0.10670 0.69170
|
|
110 8D 0 -0.17462 0.10581 0.00000 -0.23793 -0.48380
|
|
111 8D+1 0.00000 0.00000 -0.15717 0.00000 0.00000
|
|
112 8D-1 -0.18795 -0.21200 0.00000 -0.16250 -0.32281
|
|
113 8D+2 0.13038 -0.59538 0.00000 -0.24840 0.28809
|
|
114 8D-2 0.00000 0.00000 -0.20414 0.00000 0.00000
|
|
115 9D 0 0.33408 -0.70130 0.00000 0.03458 0.12794
|
|
116 9D+1 0.00000 0.00000 -0.10157 0.00000 0.00000
|
|
117 9D-1 -0.10788 0.01008 0.00000 -0.09669 0.10848
|
|
118 9D+2 0.29581 -0.45557 0.00000 -0.14697 -0.13589
|
|
119 9D-2 0.00000 0.00000 0.38233 0.00000 0.00000
|
|
120 4 H 1S 0.06694 -0.19626 0.33993 0.56188 -0.09757
|
|
121 2S 2.01176 -5.50206 9.52988 -4.39055 -0.68133
|
|
122 3S 1.71591 -6.03036 10.44492 -2.56952 -0.69167
|
|
123 4S 0.03072 -0.24298 0.42086 -0.04807 -0.07339
|
|
124 5PX -0.13370 -0.11842 0.11166 0.23146 0.05757
|
|
125 5PY 0.07719 -0.02507 -0.11842 -0.13364 0.03274
|
|
126 5PZ 0.25305 -0.00512 0.00888 -0.00580 0.16131
|
|
127 6PX 0.20742 2.02567 -3.97622 0.22336 0.28272
|
|
128 6PY -0.11975 -1.63717 2.02567 -0.12895 0.09246
|
|
129 6PZ 0.64804 -0.40721 0.70532 -0.17078 -0.12437
|
|
130 7PX -0.10880 1.34715 -2.61173 0.54297 -0.10366
|
|
131 7PY 0.06282 -1.05618 1.34715 -0.31348 -0.24407
|
|
132 7PZ 0.12363 -0.10261 0.17772 -0.10670 -0.34585
|
|
133 8D 0 -0.17462 -0.05291 0.09163 -0.23793 0.24190
|
|
134 8D+1 -0.16277 0.02374 -0.19829 -0.14073 -0.08081
|
|
135 8D-1 0.09398 -0.17088 0.02374 0.08125 -0.46277
|
|
136 8D+2 -0.06519 -0.30195 0.16941 0.12420 0.05265
|
|
137 8D-2 0.11291 0.16941 -0.49757 -0.21512 -0.13594
|
|
138 9D 0 0.33407 0.35066 -0.60735 0.03458 -0.06397
|
|
139 9D+1 -0.09342 -0.04835 -0.01783 -0.08374 0.14148
|
|
140 9D-1 0.05394 -0.07366 -0.04835 0.04835 0.35354
|
|
141 9D+2 -0.14790 0.17285 0.36282 0.07349 -0.13575
|
|
142 9D-2 0.25617 0.36282 -0.24610 -0.12728 0.00008
|
|
143 5 H 1S 0.06694 -0.19626 -0.33993 0.56188 -0.09757
|
|
144 2S 2.01176 -5.50206 -9.52988 -4.39055 -0.68133
|
|
145 3S 1.71591 -6.03036 -10.44492 -2.56952 -0.69167
|
|
146 4S 0.03072 -0.24298 -0.42086 -0.04807 -0.07339
|
|
147 5PX 0.13370 0.11842 0.11166 -0.23146 -0.05757
|
|
148 5PY 0.07719 -0.02507 0.11842 -0.13364 0.03274
|
|
149 5PZ 0.25305 -0.00512 -0.00888 -0.00580 0.16131
|
|
150 6PX -0.20742 -2.02567 -3.97622 -0.22336 -0.28272
|
|
151 6PY -0.11975 -1.63717 -2.02567 -0.12895 0.09246
|
|
152 6PZ 0.64804 -0.40721 -0.70532 -0.17078 -0.12437
|
|
153 7PX 0.10880 -1.34715 -2.61173 -0.54297 0.10366
|
|
154 7PY 0.06282 -1.05618 -1.34715 -0.31348 -0.24407
|
|
155 7PZ 0.12363 -0.10261 -0.17772 -0.10670 -0.34585
|
|
156 8D 0 -0.17462 -0.05291 -0.09163 -0.23793 0.24190
|
|
157 8D+1 0.16277 -0.02374 -0.19829 0.14073 0.08081
|
|
158 8D-1 0.09398 -0.17088 -0.02374 0.08125 -0.46277
|
|
159 8D+2 -0.06519 -0.30195 -0.16941 0.12420 0.05265
|
|
160 8D-2 -0.11291 -0.16941 -0.49757 0.21512 0.13594
|
|
161 9D 0 0.33407 0.35066 0.60735 0.03458 -0.06397
|
|
162 9D+1 0.09342 0.04835 -0.01783 0.08374 -0.14148
|
|
163 9D-1 0.05394 -0.07366 0.04835 0.04835 0.35354
|
|
164 9D+2 -0.14790 0.17285 -0.36282 0.07349 -0.13575
|
|
165 9D-2 -0.25617 -0.36282 -0.24610 0.12728 -0.00008
|
|
141 142 143 144 145
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 4.18541 4.44852 4.44852 4.48154 4.73573
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05370 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.16730 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.03955 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 4.17622 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -0.01974 0.00000
|
|
6 6PX 0.08544 0.00000 0.03878 0.00000 0.00000
|
|
7 6PY 0.00000 -0.03878 0.00000 0.00000 0.44311
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.04025 0.00000
|
|
9 7PX -1.00444 0.00000 2.17591 0.00000 0.00000
|
|
10 7PY 0.00000 -2.17591 0.00000 0.00000 -3.12291
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.18995 0.00000
|
|
12 8PX -0.87544 0.00000 0.36142 0.00000 0.00000
|
|
13 8PY 0.00000 -0.36142 0.00000 0.00000 0.08494
|
|
14 8PZ 0.00000 0.00000 0.00000 1.35492 0.00000
|
|
15 9PX -0.18099 0.00000 0.06270 0.00000 0.00000
|
|
16 9PY 0.00000 -0.06270 0.00000 0.00000 0.71754
|
|
17 9PZ 0.00000 0.00000 0.00000 0.14574 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.55587 0.00000
|
|
19 10D+1 -0.48358 0.00000 0.00225 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00225 0.00000 0.00000 0.38759
|
|
21 10D+2 0.00000 -0.04594 0.00000 0.00000 -0.45959
|
|
22 10D-2 0.22062 0.00000 0.04594 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.87917 0.00000
|
|
24 11D+1 1.79158 0.00000 -0.91651 0.00000 0.00000
|
|
25 11D-1 0.00000 0.91651 0.00000 0.00000 -0.73743
|
|
26 11D+2 0.00000 0.87082 0.00000 0.00000 4.76276
|
|
27 11D-2 0.06515 0.00000 -0.87082 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.96584 0.00000
|
|
29 12D+1 -0.76634 0.00000 -1.35513 0.00000 0.00000
|
|
30 12D-1 0.00000 1.35513 0.00000 0.00000 -1.35255
|
|
31 12D+2 0.00000 -0.13780 0.00000 0.00000 2.06423
|
|
32 12D-2 0.77407 0.00000 0.13780 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.17794 0.00000
|
|
34 13F+1 0.08444 0.00000 -0.43869 0.00000 0.00000
|
|
35 13F-1 0.00000 0.43869 0.00000 0.00000 0.26782
|
|
36 13F+2 0.00000 -0.59104 0.00000 0.00000 -0.09167
|
|
37 13F-2 0.13103 0.00000 0.59104 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 -0.50434 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.16791 0.00000
|
|
41 14F+1 0.80981 0.00000 -0.30929 0.00000 0.00000
|
|
42 14F-1 0.00000 0.30929 0.00000 0.00000 0.47860
|
|
43 14F+2 0.00000 0.10091 0.00000 0.00000 -0.72945
|
|
44 14F-2 -0.34253 0.00000 -0.10091 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 -0.65365 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00631 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.10919 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.01010 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.16162 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 0.50861 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 0.45937 0.00000
|
|
53 7PX -0.13876 0.00000 0.03608 0.00000 0.00000
|
|
54 7PY 0.00000 -0.03608 0.00000 0.00000 -0.00330
|
|
55 7PZ 0.00000 0.00000 0.00000 0.03317 0.00000
|
|
56 8PX -0.92883 0.00000 0.21384 0.00000 0.00000
|
|
57 8PY 0.00000 -0.21384 0.00000 0.00000 -0.04369
|
|
58 8PZ 0.00000 0.00000 0.00000 -0.25870 0.00000
|
|
59 9PX 0.51037 0.00000 -0.14463 0.00000 0.00000
|
|
60 9PY 0.00000 0.14463 0.00000 0.00000 0.00086
|
|
61 9PZ 0.00000 0.00000 0.00000 -0.10854 0.00000
|
|
62 10PX -0.13699 0.00000 1.15511 0.00000 0.00000
|
|
63 10PY 0.00000 -1.15511 0.00000 0.00000 0.44530
|
|
64 10PZ 0.00000 0.00000 0.00000 -0.38044 0.00000
|
|
65 11PX 0.08205 0.00000 0.08845 0.00000 0.00000
|
|
66 11PY 0.00000 -0.08845 0.00000 0.00000 -0.16017
|
|
67 11PZ 0.00000 0.00000 0.00000 -0.16513 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.07602 0.00000
|
|
69 12D+1 -0.25783 0.00000 0.10629 0.00000 0.00000
|
|
70 12D-1 0.00000 -0.10629 0.00000 0.00000 0.00892
|
|
71 12D+2 0.00000 -0.04146 0.00000 0.00000 -0.00111
|
|
72 12D-2 -0.01987 0.00000 0.04146 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 0.24124 0.00000
|
|
74 13D+1 1.05000 0.00000 -0.47870 0.00000 0.00000
|
|
75 13D-1 0.00000 0.47870 0.00000 0.00000 -0.08403
|
|
76 13D+2 0.00000 0.06903 0.00000 0.00000 -0.03071
|
|
77 13D-2 0.07517 0.00000 -0.06903 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 0.19934 0.00000
|
|
79 14D+1 0.10968 0.00000 -0.49511 0.00000 0.00000
|
|
80 14D-1 0.00000 0.49511 0.00000 0.00000 -0.07307
|
|
81 14D+2 0.00000 0.00761 0.00000 0.00000 -0.07956
|
|
82 14D-2 -0.05415 0.00000 -0.00761 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 0.09221 0.00000
|
|
84 15F+1 -0.14774 0.00000 0.16546 0.00000 0.00000
|
|
85 15F-1 0.00000 -0.16546 0.00000 0.00000 0.08116
|
|
86 15F+2 0.00000 -0.05652 0.00000 0.00000 0.08670
|
|
87 15F-2 -0.04477 0.00000 0.05652 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.02953 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 -0.26972 0.00000
|
|
91 16F+1 -0.49117 0.00000 0.20712 0.00000 0.00000
|
|
92 16F-1 0.00000 -0.20712 0.00000 0.00000 -0.01841
|
|
93 16F+2 0.00000 -0.04170 0.00000 0.00000 -0.00092
|
|
94 16F-2 0.00277 0.00000 0.04170 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 -0.00412 0.00000
|
|
97 3 H 1S 0.00000 0.23417 0.00000 -0.12960 0.27140
|
|
98 2S 0.00000 2.19539 0.00000 -1.61902 5.09383
|
|
99 3S 0.00000 2.05754 0.00000 -0.87733 2.57449
|
|
100 4S 0.00000 0.14758 0.00000 0.01009 -0.54152
|
|
101 5PX 0.06598 0.00000 0.11405 0.00000 0.00000
|
|
102 5PY 0.00000 0.14766 0.00000 0.24046 -0.30227
|
|
103 5PZ 0.00000 -0.16450 0.00000 0.25385 -0.39495
|
|
104 6PX 0.25569 0.00000 -0.08980 0.00000 0.00000
|
|
105 6PY 0.00000 -1.43587 0.00000 0.00187 -1.41405
|
|
106 6PZ 0.00000 0.65047 0.00000 -0.98205 2.12694
|
|
107 7PX -0.30392 0.00000 -0.16981 0.00000 0.00000
|
|
108 7PY 0.00000 -0.63047 0.00000 -0.19238 -0.46265
|
|
109 7PZ 0.00000 -0.30405 0.00000 -0.78190 1.34759
|
|
110 8D 0 0.00000 -0.53097 0.00000 -0.27418 0.20651
|
|
111 8D+1 -0.50943 0.00000 -0.69402 0.00000 0.00000
|
|
112 8D-1 0.00000 -0.25256 0.00000 -0.18788 -0.25254
|
|
113 8D+2 0.00000 -0.11578 0.00000 0.46223 0.03737
|
|
114 8D-2 -0.02584 0.00000 -0.06728 0.00000 0.00000
|
|
115 9D 0 0.00000 0.12231 0.00000 -0.13377 0.20326
|
|
116 9D+1 0.43522 0.00000 0.41232 0.00000 0.00000
|
|
117 9D-1 0.00000 -0.23373 0.00000 0.30158 -0.56111
|
|
118 9D+2 0.00000 -0.22001 0.00000 -0.31439 -0.16246
|
|
119 9D-2 -0.13571 0.00000 0.04304 0.00000 0.00000
|
|
120 4 H 1S 0.16899 -0.11709 -0.20280 -0.12960 -0.13570
|
|
121 2S 1.18009 -1.09769 -1.90126 -1.61902 -2.54691
|
|
122 3S 1.19801 -1.02877 -1.78188 -0.87733 -1.28724
|
|
123 4S 0.12712 -0.07379 -0.12781 0.01009 0.27076
|
|
124 5PX -0.03374 -0.11332 -0.08224 0.20824 0.55220
|
|
125 5PY 0.05757 -0.04862 0.11332 -0.12023 0.65417
|
|
126 5PZ -0.27940 0.08225 0.14246 0.25385 0.19748
|
|
127 6PX -0.23400 0.66063 1.05445 0.00162 -0.58304
|
|
128 6PY 0.28272 -0.29162 -0.66063 -0.00093 -2.42391
|
|
129 6PZ 0.21541 -0.32524 -0.56333 -0.98205 -1.06347
|
|
130 7PX -0.12438 0.34653 0.43040 -0.16661 -0.74266
|
|
131 7PY -0.10366 -0.03026 -0.34653 0.09619 -1.74898
|
|
132 7PZ 0.59903 0.15202 0.26331 -0.78190 -0.67379
|
|
133 8D 0 -0.41898 0.26548 0.45983 -0.27418 -0.10325
|
|
134 8D+1 -0.36947 0.40988 0.01592 -0.16271 0.15260
|
|
135 8D-1 -0.08081 0.45737 -0.40988 0.09394 0.01177
|
|
136 8D+2 -0.13594 0.02152 -0.07927 -0.23112 0.02872
|
|
137 8D-2 0.20961 0.07927 0.07002 0.40031 -0.00499
|
|
138 9D 0 0.11080 -0.06116 -0.10593 -0.13377 -0.10163
|
|
139 9D+1 0.19017 -0.07733 0.27838 0.26118 0.15651
|
|
140 9D-1 0.14148 -0.36767 0.07733 -0.15079 -0.29003
|
|
141 9D+2 0.00008 -0.08728 -0.07663 0.15720 0.76421
|
|
142 9D-2 -0.13584 0.07663 0.17577 -0.27227 0.53502
|
|
143 5 H 1S -0.16899 -0.11709 0.20280 -0.12960 -0.13570
|
|
144 2S -1.18009 -1.09769 1.90126 -1.61902 -2.54691
|
|
145 3S -1.19801 -1.02877 1.78188 -0.87733 -1.28724
|
|
146 4S -0.12712 -0.07379 0.12781 0.01009 0.27076
|
|
147 5PX -0.03374 0.11332 -0.08224 -0.20824 -0.55220
|
|
148 5PY -0.05757 -0.04862 -0.11332 -0.12023 0.65417
|
|
149 5PZ 0.27940 0.08225 -0.14246 0.25385 0.19748
|
|
150 6PX -0.23400 -0.66063 1.05445 -0.00162 0.58304
|
|
151 6PY -0.28272 -0.29162 0.66063 -0.00093 -2.42391
|
|
152 6PZ -0.21541 -0.32524 0.56333 -0.98205 -1.06347
|
|
153 7PX -0.12438 -0.34653 0.43040 0.16661 0.74266
|
|
154 7PY 0.10366 -0.03026 0.34653 0.09619 -1.74898
|
|
155 7PZ -0.59903 0.15202 -0.26331 -0.78190 -0.67379
|
|
156 8D 0 0.41898 0.26548 -0.45983 -0.27418 -0.10325
|
|
157 8D+1 -0.36947 -0.40988 0.01592 0.16271 -0.15260
|
|
158 8D-1 0.08081 0.45737 0.40988 0.09394 0.01177
|
|
159 8D+2 0.13594 0.02152 0.07927 -0.23112 0.02872
|
|
160 8D-2 0.20961 -0.07927 0.07002 -0.40031 0.00499
|
|
161 9D 0 -0.11080 -0.06116 0.10593 -0.13377 -0.10163
|
|
162 9D+1 0.19017 0.07733 0.27838 -0.26118 -0.15651
|
|
163 9D-1 -0.14148 -0.36767 -0.07733 -0.15079 -0.29003
|
|
164 9D+2 -0.00008 -0.08728 0.07663 0.15720 0.76421
|
|
165 9D-2 -0.13584 -0.07663 0.17577 0.27227 -0.53502
|
|
146 147 148 149 150
|
|
(E)--V (A1)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 4.73573 4.75243 4.84677 4.86573 4.96677
|
|
1 1 C 1S 0.00000 0.01842 -0.07181 0.00000 0.00000
|
|
2 2S 0.00000 -0.77748 -0.50449 0.00000 0.00000
|
|
3 3S 0.00000 -1.26454 -0.67973 0.00000 0.00000
|
|
4 4S 0.00000 14.97210 8.31598 0.00000 0.00000
|
|
5 5S 0.00000 3.36794 0.15534 0.00000 0.00000
|
|
6 6PX 0.44311 0.00000 0.00000 0.00000 0.03675
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.93638 -0.33452 0.00000 0.00000
|
|
9 7PX -3.12291 0.00000 0.00000 0.00000 -1.48848
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 2.62018 1.22164 0.00000 0.00000
|
|
12 8PX 0.08494 0.00000 0.00000 0.00000 1.19498
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 5.52239 4.49035 0.00000 0.00000
|
|
15 9PX 0.71754 0.00000 0.00000 0.00000 0.43628
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.51289 0.48082 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.21299 -0.00939 0.00000 0.00000
|
|
19 10D+1 0.38759 0.00000 0.00000 0.00000 0.06140
|
|
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 -0.45959 0.00000 0.00000 0.00000 0.01664
|
|
23 11D 0 0.00000 5.15946 -0.61814 0.00000 0.00000
|
|
24 11D+1 -0.73743 0.00000 0.00000 0.00000 2.63381
|
|
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 4.76276 0.00000 0.00000 0.00000 2.59903
|
|
28 12D 0 0.00000 1.53385 1.07721 0.00000 0.00000
|
|
29 12D+1 -1.35255 0.00000 0.00000 0.00000 -0.36500
|
|
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 2.06423 0.00000 0.00000 0.00000 0.30799
|
|
33 13F 0 0.00000 0.66939 0.87508 0.00000 0.00000
|
|
34 13F+1 0.26782 0.00000 0.00000 0.00000 -0.23682
|
|
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 -0.09167 0.00000 0.00000 0.00000 -0.29120
|
|
38 13F+3 0.00000 0.00000 0.00000 0.75796 0.00000
|
|
39 13F-3 0.00000 0.18179 0.16678 0.00000 0.00000
|
|
40 14F 0 0.00000 1.37919 -0.39774 0.00000 0.00000
|
|
41 14F+1 0.47860 0.00000 0.00000 0.00000 -0.41427
|
|
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 -0.72945 0.00000 0.00000 0.00000 -1.82274
|
|
45 14F+3 0.00000 0.00000 0.00000 1.85809 0.00000
|
|
46 14F-3 0.00000 0.30519 -1.46500 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.03833 0.01713 0.00000 0.00000
|
|
48 2S 0.00000 0.54522 0.16714 0.00000 0.00000
|
|
49 3S 0.00000 1.63485 0.64398 0.00000 0.00000
|
|
50 4S 0.00000 0.41679 0.25549 0.00000 0.00000
|
|
51 5S 0.00000 -12.98863 -5.01515 0.00000 0.00000
|
|
52 6S 0.00000 -5.26943 -1.17261 0.00000 0.00000
|
|
53 7PX -0.00330 0.00000 0.00000 0.00000 -0.06892
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 0.50171 0.15535 0.00000 0.00000
|
|
56 8PX -0.04369 0.00000 0.00000 0.00000 -0.52275
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 5.20033 1.51956 0.00000 0.00000
|
|
59 9PX 0.00086 0.00000 0.00000 0.00000 0.26585
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 -1.97919 -0.68458 0.00000 0.00000
|
|
62 10PX 0.44530 0.00000 0.00000 0.00000 0.32679
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00000 7.81877 1.86263 0.00000 0.00000
|
|
65 11PX -0.16017 0.00000 0.00000 0.00000 -0.01272
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00000 0.59922 -0.07474 0.00000 0.00000
|
|
68 12D 0 0.00000 0.25244 -0.05488 0.00000 0.00000
|
|
69 12D+1 0.00892 0.00000 0.00000 0.00000 -0.07842
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 -0.00111 0.00000 0.00000 0.00000 -0.06896
|
|
73 13D 0 0.00000 -3.35781 -0.62133 0.00000 0.00000
|
|
74 13D+1 -0.08403 0.00000 0.00000 0.00000 0.45667
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 -0.03071 0.00000 0.00000 0.00000 0.28173
|
|
78 14D 0 0.00000 -1.70422 0.01548 0.00000 0.00000
|
|
79 14D+1 -0.07307 0.00000 0.00000 0.00000 -0.27931
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 -0.07956 0.00000 0.00000 0.00000 0.01396
|
|
83 15F 0 0.00000 0.72918 0.49753 0.00000 0.00000
|
|
84 15F+1 0.08116 0.00000 0.00000 0.00000 -0.20916
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.08670 0.00000 0.00000 0.00000 -0.03086
|
|
88 15F+3 0.00000 0.00000 0.00000 0.02977 0.00000
|
|
89 15F-3 0.00000 -0.01980 0.05843 0.00000 0.00000
|
|
90 16F 0 0.00000 0.74349 -0.30782 0.00000 0.00000
|
|
91 16F+1 -0.01841 0.00000 0.00000 0.00000 0.00443
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 -0.00092 0.00000 0.00000 0.00000 -0.20029
|
|
95 16F+3 0.00000 0.00000 0.00000 -0.15073 0.00000
|
|
96 16F-3 0.00000 0.04112 -0.04826 0.00000 0.00000
|
|
97 3 H 1S 0.00000 0.26848 -0.11094 0.00000 0.00000
|
|
98 2S 0.00000 -0.34612 -1.91051 0.00000 0.00000
|
|
99 3S 0.00000 -0.34303 -0.01424 0.00000 0.00000
|
|
100 4S 0.00000 -0.07448 0.06934 0.00000 0.00000
|
|
101 5PX 0.97299 0.00000 0.00000 -0.55486 0.60838
|
|
102 5PY 0.00000 -0.02878 0.52357 0.00000 0.00000
|
|
103 5PZ 0.00000 -0.36810 0.53200 0.00000 0.00000
|
|
104 6PX -2.76053 0.00000 0.00000 2.35414 -2.14926
|
|
105 6PY 0.00000 0.16221 -0.43588 0.00000 0.00000
|
|
106 6PZ 0.00000 1.48487 -1.37304 0.00000 0.00000
|
|
107 7PX -2.17776 0.00000 0.00000 0.36277 -0.79490
|
|
108 7PY 0.00000 0.10166 0.01837 0.00000 0.00000
|
|
109 7PZ 0.00000 0.54443 -0.38425 0.00000 0.00000
|
|
110 8D 0 0.00000 -0.04737 0.13344 0.00000 0.00000
|
|
111 8D+1 0.09988 0.00000 0.00000 0.42868 -0.22225
|
|
112 8D-1 0.00000 -0.18967 0.19151 0.00000 0.00000
|
|
113 8D+2 0.00000 0.14337 -0.11155 0.00000 0.00000
|
|
114 8D-2 0.02584 0.00000 0.00000 -0.63010 0.39380
|
|
115 9D 0 0.00000 0.39095 -0.64710 0.00000 0.00000
|
|
116 9D+1 -0.19967 0.00000 0.00000 0.30195 0.07364
|
|
117 9D-1 0.00000 -0.56070 -0.01663 0.00000 0.00000
|
|
118 9D+2 0.00000 -0.07149 -0.02424 0.00000 0.00000
|
|
119 9D-2 1.07311 0.00000 0.00000 -0.42884 0.65578
|
|
120 4 H 1S 0.23504 0.26848 -0.11094 0.00000 0.24866
|
|
121 2S 4.41139 -0.34612 -1.91051 0.00000 3.69269
|
|
122 3S 2.22957 -0.34303 -0.01424 0.00000 -0.23441
|
|
123 4S -0.46897 -0.07448 0.06934 0.00000 -0.30657
|
|
124 5PX 0.01655 -0.02492 0.45343 0.27743 0.38846
|
|
125 5PY 0.55220 0.01439 -0.26179 0.48053 0.12697
|
|
126 5PZ -0.34204 -0.36810 0.53200 0.00000 0.54543
|
|
127 6PX -1.75067 0.14048 -0.37748 -1.17707 -2.47493
|
|
128 6PY -0.58304 -0.08111 0.21794 -2.03874 0.18803
|
|
129 6PZ 1.84199 1.48487 -1.37304 0.00000 -1.76316
|
|
130 7PX -0.89143 0.08804 0.01591 -0.18138 -0.45004
|
|
131 7PY -0.74266 -0.05083 -0.00919 -0.31417 -0.19911
|
|
132 7PZ 1.16705 0.54443 -0.38425 0.00000 -0.19681
|
|
133 8D 0 0.17884 -0.04737 0.13344 0.00000 -0.42849
|
|
134 8D+1 -0.16443 -0.16426 0.16585 -0.21434 0.30839
|
|
135 8D-1 0.15260 0.09483 -0.09575 -0.37124 -0.30636
|
|
136 8D+2 -0.00499 -0.07168 0.05578 0.54568 0.35622
|
|
137 8D-2 0.03449 0.12416 -0.09661 0.31505 -0.22320
|
|
138 9D 0 0.17603 0.39095 -0.64710 0.00000 -0.40840
|
|
139 9D+1 -0.47075 -0.48558 -0.01440 -0.15098 0.30409
|
|
140 9D-1 0.15651 0.28035 0.00832 -0.26150 -0.13305
|
|
141 9D+2 0.53502 0.03574 0.01212 0.37139 0.49646
|
|
142 9D-2 0.14643 -0.06191 -0.02100 0.21442 -0.20412
|
|
143 5 H 1S -0.23504 0.26848 -0.11094 0.00000 -0.24866
|
|
144 2S -4.41139 -0.34612 -1.91051 0.00000 -3.69269
|
|
145 3S -2.22957 -0.34303 -0.01424 0.00000 0.23441
|
|
146 4S 0.46897 -0.07448 0.06934 0.00000 0.30657
|
|
147 5PX 0.01655 0.02492 -0.45343 0.27743 0.38846
|
|
148 5PY -0.55220 0.01439 -0.26179 -0.48053 -0.12697
|
|
149 5PZ 0.34204 -0.36810 0.53200 0.00000 -0.54543
|
|
150 6PX -1.75067 -0.14048 0.37748 -1.17707 -2.47493
|
|
151 6PY 0.58304 -0.08111 0.21794 2.03874 -0.18803
|
|
152 6PZ -1.84199 1.48487 -1.37304 0.00000 1.76316
|
|
153 7PX -0.89143 -0.08804 -0.01591 -0.18138 -0.45004
|
|
154 7PY 0.74266 -0.05083 -0.00919 0.31417 0.19911
|
|
155 7PZ -1.16705 0.54443 -0.38425 0.00000 0.19681
|
|
156 8D 0 -0.17884 -0.04737 0.13344 0.00000 0.42849
|
|
157 8D+1 -0.16443 0.16426 -0.16585 -0.21434 0.30839
|
|
158 8D-1 -0.15260 0.09483 -0.09575 0.37124 0.30636
|
|
159 8D+2 0.00499 -0.07168 0.05578 -0.54568 -0.35622
|
|
160 8D-2 0.03449 -0.12416 0.09661 0.31505 -0.22320
|
|
161 9D 0 -0.17603 0.39095 -0.64710 0.00000 0.40840
|
|
162 9D+1 -0.47075 0.48558 0.01440 -0.15098 0.30409
|
|
163 9D-1 -0.15651 0.28035 0.00832 0.26150 0.13305
|
|
164 9D+2 -0.53502 0.03574 0.01212 -0.37139 -0.49646
|
|
165 9D-2 0.14643 0.06191 0.02100 0.21442 -0.20412
|
|
151 152 153 154 155
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 4.96677 5.16718 5.16718 5.18755 5.49037
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.02050 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.43770 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.37226 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.83935 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.87793 0.00000
|
|
6 6PX 0.00000 0.55814 0.00000 0.00000 0.00000
|
|
7 6PY 0.03675 0.00000 0.55814 0.00000 -0.22423
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.42802 0.00000
|
|
9 7PX 0.00000 -1.57006 0.00000 0.00000 0.00000
|
|
10 7PY -1.48848 0.00000 -1.57006 0.00000 -0.41597
|
|
11 7PZ 0.00000 0.00000 0.00000 2.29262 0.00000
|
|
12 8PX 0.00000 -0.65130 0.00000 0.00000 0.00000
|
|
13 8PY 1.19498 0.00000 -0.65130 0.00000 0.17208
|
|
14 8PZ 0.00000 0.00000 0.00000 0.73073 0.00000
|
|
15 9PX 0.00000 0.05643 0.00000 0.00000 0.00000
|
|
16 9PY 0.43628 0.00000 0.05643 0.00000 0.20693
|
|
17 9PZ 0.00000 0.00000 0.00000 0.07294 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.14868 0.00000
|
|
19 10D+1 0.00000 -0.32399 0.00000 0.00000 0.00000
|
|
20 10D-1 0.06140 0.00000 -0.32399 0.00000 -0.35018
|
|
21 10D+2 0.01664 0.00000 -0.14623 0.00000 0.36790
|
|
22 10D-2 0.00000 -0.14623 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -1.44772 0.00000
|
|
24 11D+1 0.00000 1.79924 0.00000 0.00000 0.00000
|
|
25 11D-1 2.63381 0.00000 1.79924 0.00000 -1.78304
|
|
26 11D+2 2.59903 0.00000 -0.28898 0.00000 1.96093
|
|
27 11D-2 0.00000 -0.28898 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.05289 0.00000
|
|
29 12D+1 0.00000 0.08079 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.36500 0.00000 0.08079 0.00000 -0.82955
|
|
31 12D+2 0.30799 0.00000 0.31913 0.00000 0.70744
|
|
32 12D-2 0.00000 0.31913 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.62488 0.00000
|
|
34 13F+1 0.00000 0.82818 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.23682 0.00000 0.82818 0.00000 0.76502
|
|
36 13F+2 -0.29120 0.00000 0.27587 0.00000 0.45094
|
|
37 13F-2 0.00000 0.27587 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 -0.03974 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.43761 0.00000
|
|
41 14F+1 0.00000 -0.53506 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.41427 0.00000 -0.53506 0.00000 -0.35253
|
|
43 14F+2 -1.82274 0.00000 -0.39484 0.00000 -0.37677
|
|
44 14F-2 0.00000 -0.39484 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 -0.86455 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.00704 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 -0.38701 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 -0.28824 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 0.70297 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 -0.21445 0.00000
|
|
52 6S 0.00000 0.00000 0.00000 -0.28988 0.00000
|
|
53 7PX 0.00000 -0.03094 0.00000 0.00000 0.00000
|
|
54 7PY -0.06892 0.00000 -0.03094 0.00000 0.04819
|
|
55 7PZ 0.00000 0.00000 0.00000 0.10076 0.00000
|
|
56 8PX 0.00000 -0.27712 0.00000 0.00000 0.00000
|
|
57 8PY -0.52275 0.00000 -0.27712 0.00000 0.40991
|
|
58 8PZ 0.00000 0.00000 0.00000 0.26887 0.00000
|
|
59 9PX 0.00000 0.13638 0.00000 0.00000 0.00000
|
|
60 9PY 0.26585 0.00000 0.13638 0.00000 -0.18476
|
|
61 9PZ 0.00000 0.00000 0.00000 -0.38309 0.00000
|
|
62 10PX 0.00000 0.48534 0.00000 0.00000 0.00000
|
|
63 10PY 0.32679 0.00000 0.48534 0.00000 0.62395
|
|
64 10PZ 0.00000 0.00000 0.00000 0.06844 0.00000
|
|
65 11PX 0.00000 0.05212 0.00000 0.00000 0.00000
|
|
66 11PY -0.01272 0.00000 0.05212 0.00000 -0.03207
|
|
67 11PZ 0.00000 0.00000 0.00000 0.01667 0.00000
|
|
68 12D 0 0.00000 0.00000 0.00000 0.15111 0.00000
|
|
69 12D+1 0.00000 0.00694 0.00000 0.00000 0.00000
|
|
70 12D-1 -0.07842 0.00000 0.00694 0.00000 0.09405
|
|
71 12D+2 -0.06896 0.00000 -0.00801 0.00000 0.01259
|
|
72 12D-2 0.00000 -0.00801 0.00000 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 -0.16403 0.00000
|
|
74 13D+1 0.00000 0.21505 0.00000 0.00000 0.00000
|
|
75 13D-1 0.45667 0.00000 0.21505 0.00000 -0.52322
|
|
76 13D+2 0.28173 0.00000 0.06277 0.00000 -0.05426
|
|
77 13D-2 0.00000 0.06277 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 0.08923 0.00000
|
|
79 14D+1 0.00000 -0.38156 0.00000 0.00000 0.00000
|
|
80 14D-1 -0.27931 0.00000 -0.38156 0.00000 -0.23135
|
|
81 14D+2 0.01396 0.00000 -0.07171 0.00000 0.02831
|
|
82 14D-2 0.00000 -0.07171 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 -0.02527 0.00000
|
|
84 15F+1 0.00000 -0.31820 0.00000 0.00000 0.00000
|
|
85 15F-1 -0.20916 0.00000 -0.31820 0.00000 0.02663
|
|
86 15F+2 -0.03086 0.00000 -0.00867 0.00000 0.11187
|
|
87 15F-2 0.00000 -0.00867 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.04153 0.00000
|
|
90 16F 0 0.00000 0.00000 0.00000 -0.00181 0.00000
|
|
91 16F+1 0.00000 0.16578 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00443 0.00000 0.16578 0.00000 0.23811
|
|
93 16F+2 -0.20029 0.00000 -0.00574 0.00000 -0.04733
|
|
94 16F-2 0.00000 -0.00574 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 -0.04066 0.00000
|
|
97 3 H 1S 0.28712 0.00000 0.38418 0.19307 -0.29542
|
|
98 2S 4.26395 0.00000 1.06649 -0.94993 1.52690
|
|
99 3S -0.27067 0.00000 -0.50060 -0.98294 1.16097
|
|
100 4S -0.35400 0.00000 -0.12778 -0.06365 -0.14410
|
|
101 5PX 0.00000 0.04901 0.00000 0.00000 0.00000
|
|
102 5PY 0.31515 0.00000 -0.25081 -0.26710 0.41778
|
|
103 5PZ 0.62980 0.00000 0.86104 0.17993 0.31342
|
|
104 6PX 0.00000 0.74778 0.00000 0.00000 0.00000
|
|
105 6PY -2.58349 0.00000 -0.06803 0.01902 -0.88038
|
|
106 6PZ -2.03593 0.00000 -1.41589 -1.50034 1.21051
|
|
107 7PX 0.00000 -0.09303 0.00000 0.00000 0.00000
|
|
108 7PY -0.33509 0.00000 0.24694 0.17467 -0.36805
|
|
109 7PZ -0.22725 0.00000 -0.52909 -0.27346 0.47227
|
|
110 8D 0 -0.49477 0.00000 0.09500 -0.47561 0.47733
|
|
111 8D+1 0.00000 0.14332 0.00000 0.00000 0.00000
|
|
112 8D-1 0.48527 0.00000 -0.11892 0.66842 -0.94297
|
|
113 8D+2 -0.42886 0.00000 0.50817 0.01593 0.03144
|
|
114 8D-2 0.00000 -0.60504 0.00000 0.00000 0.00000
|
|
115 9D 0 -0.47159 0.00000 -0.13324 -0.23928 0.03143
|
|
116 9D+1 0.00000 -0.03065 0.00000 0.00000 0.00000
|
|
117 9D-1 0.38091 0.00000 0.54922 0.19960 -0.14719
|
|
118 9D+2 -0.49076 0.00000 -0.12616 0.06664 -0.27920
|
|
119 9D-2 0.00000 -0.18023 0.00000 0.00000 0.00000
|
|
120 4 H 1S -0.14356 0.33271 -0.19209 0.19307 0.14771
|
|
121 2S -2.13197 0.92361 -0.53324 -0.94993 -0.76345
|
|
122 3S 0.13534 -0.43354 0.25030 -0.98294 -0.58049
|
|
123 4S 0.17700 -0.11066 0.06389 -0.06365 0.07205
|
|
124 5PX 0.12697 -0.17586 0.12983 -0.23131 -0.06229
|
|
125 5PY 0.53507 0.12983 -0.02594 0.13355 0.30989
|
|
126 5PZ -0.31490 0.74568 -0.43052 0.17993 -0.15671
|
|
127 6PX 0.18803 0.13592 0.35325 0.01647 -0.33674
|
|
128 6PY -2.25782 0.35325 0.54383 -0.00951 -1.46363
|
|
129 6PZ 1.01796 -1.22620 0.70795 -1.50034 -0.60525
|
|
130 7PX -0.19911 0.16195 -0.14721 0.15126 -0.21765
|
|
131 7PY -0.67995 -0.14721 -0.00804 -0.08733 -0.74503
|
|
132 7PZ 0.11363 -0.45821 0.26455 -0.27346 -0.23614
|
|
133 8D 0 0.24739 0.08227 -0.04750 -0.47561 -0.23866
|
|
134 8D+1 -0.30636 -0.05336 0.11355 0.57887 0.42631
|
|
135 8D-1 -0.04537 0.11355 0.07776 -0.33421 -0.20458
|
|
136 8D+2 0.18813 -0.48203 -0.32673 -0.00797 0.46662
|
|
137 8D-2 0.35622 0.22987 -0.48203 0.01380 0.25126
|
|
138 9D 0 0.23579 -0.11539 0.06662 -0.23928 -0.01572
|
|
139 9D+1 -0.13305 0.40425 -0.25109 0.17285 0.05788
|
|
140 9D-1 0.15046 -0.25109 0.11432 -0.09980 -0.04694
|
|
141 9D+2 0.36914 -0.02342 -0.16671 -0.03332 0.25365
|
|
142 9D-2 0.49646 -0.13968 -0.02342 0.05771 0.30764
|
|
143 5 H 1S -0.14356 -0.33271 -0.19209 0.19307 0.14771
|
|
144 2S -2.13197 -0.92361 -0.53324 -0.94993 -0.76345
|
|
145 3S 0.13534 0.43354 0.25030 -0.98294 -0.58049
|
|
146 4S 0.17700 0.11066 0.06389 -0.06365 0.07205
|
|
147 5PX -0.12697 -0.17586 -0.12983 0.23131 0.06229
|
|
148 5PY 0.53507 -0.12983 -0.02594 0.13355 0.30989
|
|
149 5PZ -0.31490 -0.74568 -0.43052 0.17993 -0.15671
|
|
150 6PX -0.18803 0.13592 -0.35325 -0.01647 0.33674
|
|
151 6PY -2.25782 -0.35325 0.54383 -0.00951 -1.46363
|
|
152 6PZ 1.01796 1.22620 0.70795 -1.50034 -0.60525
|
|
153 7PX 0.19911 0.16195 0.14721 -0.15126 0.21765
|
|
154 7PY -0.67995 0.14721 -0.00804 -0.08733 -0.74503
|
|
155 7PZ 0.11363 0.45821 0.26455 -0.27346 -0.23614
|
|
156 8D 0 0.24739 -0.08227 -0.04750 -0.47561 -0.23866
|
|
157 8D+1 0.30636 -0.05336 -0.11355 -0.57887 -0.42631
|
|
158 8D-1 -0.04537 -0.11355 0.07776 -0.33421 -0.20458
|
|
159 8D+2 0.18813 0.48203 -0.32673 -0.00797 0.46662
|
|
160 8D-2 -0.35622 0.22987 0.48203 -0.01380 -0.25126
|
|
161 9D 0 0.23579 0.11539 0.06662 -0.23928 -0.01572
|
|
162 9D+1 0.13305 0.40425 0.25109 -0.17285 -0.05788
|
|
163 9D-1 0.15046 0.25109 0.11432 -0.09980 -0.04694
|
|
164 9D+2 0.36914 0.02342 -0.16671 -0.03332 0.25365
|
|
165 9D-2 -0.49646 -0.13968 0.02342 -0.05771 -0.30764
|
|
156 157 158 159 160
|
|
(E)--V (A1)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 5.49037 5.54174 5.64506 5.93518 6.01967
|
|
1 1 C 1S 0.00000 -0.30245 0.00000 0.02183 0.00000
|
|
2 2S 0.00000 0.31544 0.00000 1.10913 0.00000
|
|
3 3S 0.00000 0.46210 0.00000 0.96758 0.00000
|
|
4 4S 0.00000 11.97680 0.00000 17.49794 0.00000
|
|
5 5S 0.00000 1.81780 0.00000 3.33828 0.00000
|
|
6 6PX -0.22423 0.00000 0.00000 0.00000 0.33272
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.03806 0.00000 -0.07874 0.00000
|
|
9 7PX -0.41597 0.00000 0.00000 0.00000 3.35194
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -2.12915 0.00000 -1.89128 0.00000
|
|
12 8PX 0.17208 0.00000 0.00000 0.00000 0.37444
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.42825 0.00000 1.44047 0.00000
|
|
15 9PX 0.20693 0.00000 0.00000 0.00000 0.06055
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.09975 0.00000 0.24792 0.00000
|
|
18 10D 0 0.00000 -0.95283 0.00000 -0.02600 0.00000
|
|
19 10D+1 -0.35018 0.00000 0.00000 0.00000 -0.33814
|
|
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 0.36790 0.00000 0.00000 0.00000 -0.04554
|
|
23 11D 0 0.00000 0.07639 0.00000 1.19188 0.00000
|
|
24 11D+1 -1.78304 0.00000 0.00000 0.00000 -0.25642
|
|
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 1.96093 0.00000 0.00000 0.00000 2.75350
|
|
28 12D 0 0.00000 -0.17187 0.00000 0.64116 0.00000
|
|
29 12D+1 -0.82955 0.00000 0.00000 0.00000 -0.11941
|
|
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 0.70744 0.00000 0.00000 0.00000 0.64425
|
|
33 13F 0 0.00000 0.13333 0.00000 -0.29261 0.00000
|
|
34 13F+1 0.76502 0.00000 0.00000 0.00000 0.01405
|
|
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 0.45094 0.00000 0.00000 0.00000 -0.96574
|
|
38 13F+3 0.00000 0.00000 1.64259 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.74202 0.00000 1.21212 0.00000
|
|
40 14F 0 0.00000 0.98287 0.00000 1.01658 0.00000
|
|
41 14F+1 -0.35253 0.00000 0.00000 0.00000 0.44004
|
|
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 -0.37677 0.00000 0.00000 0.00000 -0.81043
|
|
45 14F+3 0.00000 0.00000 -0.94270 0.00000 0.00000
|
|
46 14F-3 0.00000 0.10687 0.00000 -0.29165 0.00000
|
|
47 2 Cl 1S 0.00000 -0.00599 0.00000 0.01365 0.00000
|
|
48 2S 0.00000 0.01307 0.00000 0.65606 0.00000
|
|
49 3S 0.00000 -0.11824 0.00000 1.04809 0.00000
|
|
50 4S 0.00000 -0.07889 0.00000 -0.75951 0.00000
|
|
51 5S 0.00000 -1.35001 0.00000 -4.75021 0.00000
|
|
52 6S 0.00000 -1.25191 0.00000 -2.55204 0.00000
|
|
53 7PX 0.04819 0.00000 0.00000 0.00000 -0.03306
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 -0.01887 0.00000 0.02794 0.00000
|
|
56 8PX 0.40991 0.00000 0.00000 0.00000 -0.34389
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 0.34475 0.00000 0.83912 0.00000
|
|
59 9PX -0.18476 0.00000 0.00000 0.00000 0.13225
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.11168 0.00000 -0.05722 0.00000
|
|
62 10PX 0.62395 0.00000 0.00000 0.00000 0.19940
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00000 1.27536 0.00000 3.03846 0.00000
|
|
65 11PX -0.03207 0.00000 0.00000 0.00000 0.02579
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00000 0.27141 0.00000 0.32666 0.00000
|
|
68 12D 0 0.00000 -0.08886 0.00000 -0.02949 0.00000
|
|
69 12D+1 0.09405 0.00000 0.00000 0.00000 -0.01571
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.01259 0.00000 0.00000 0.00000 -0.00730
|
|
73 13D 0 0.00000 0.03117 0.00000 -0.34298 0.00000
|
|
74 13D+1 -0.52322 0.00000 0.00000 0.00000 0.26867
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 -0.05426 0.00000 0.00000 0.00000 0.05621
|
|
78 14D 0 0.00000 -0.40942 0.00000 -0.79820 0.00000
|
|
79 14D+1 -0.23135 0.00000 0.00000 0.00000 -0.14857
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.02831 0.00000 0.00000 0.00000 -0.07398
|
|
83 15F 0 0.00000 -0.14123 0.00000 -0.07263 0.00000
|
|
84 15F+1 0.02663 0.00000 0.00000 0.00000 -0.12309
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.11187 0.00000 0.00000 0.00000 -0.03914
|
|
88 15F+3 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
89 15F-3 0.00000 0.03478 0.00000 -0.01347 0.00000
|
|
90 16F 0 0.00000 0.00074 0.00000 0.14036 0.00000
|
|
91 16F+1 0.23811 0.00000 0.00000 0.00000 -0.00445
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 -0.04733 0.00000 0.00000 0.00000 0.02082
|
|
95 16F+3 0.00000 0.00000 0.00645 0.00000 0.00000
|
|
96 16F-3 0.00000 -0.05262 0.00000 0.00106 0.00000
|
|
97 3 H 1S 0.00000 -0.03512 0.00000 0.99129 0.00000
|
|
98 2S 0.00000 -3.38272 0.00000 -3.37373 0.00000
|
|
99 3S 0.00000 -1.93814 0.00000 -3.13670 0.00000
|
|
100 4S 0.00000 -0.08840 0.00000 -0.19589 0.00000
|
|
101 5PX 0.27393 0.00000 0.78322 0.00000 -0.19807
|
|
102 5PY 0.00000 0.68405 0.00000 -0.46975 0.00000
|
|
103 5PZ 0.00000 -0.43949 0.00000 0.31050 0.00000
|
|
104 6PX -1.65804 0.00000 -0.62760 0.00000 -2.00781
|
|
105 6PY 0.00000 0.87293 0.00000 1.80856 0.00000
|
|
106 6PZ 0.00000 0.38252 0.00000 0.07276 0.00000
|
|
107 7PX -0.87069 0.00000 -0.32939 0.00000 -0.35856
|
|
108 7PY 0.00000 0.14844 0.00000 0.80841 0.00000
|
|
109 7PZ 0.00000 0.30425 0.00000 -0.14268 0.00000
|
|
110 8D 0 0.00000 0.17865 0.00000 0.45638 0.00000
|
|
111 8D+1 0.04155 0.00000 0.40826 0.00000 -0.04064
|
|
112 8D-1 0.00000 0.37504 0.00000 -0.04458 0.00000
|
|
113 8D+2 0.00000 0.51142 0.00000 0.36326 0.00000
|
|
114 8D-2 0.61169 0.00000 -0.51524 0.00000 0.99196
|
|
115 9D 0 0.00000 0.11938 0.00000 0.12603 0.00000
|
|
116 9D+1 -0.01352 0.00000 -0.26797 0.00000 -0.05093
|
|
117 9D-1 0.00000 -0.37448 0.00000 -0.03469 0.00000
|
|
118 9D+2 0.00000 -0.42443 0.00000 0.15984 0.00000
|
|
119 9D-2 0.43127 0.00000 0.19601 0.00000 0.42250
|
|
120 4 H 1S -0.25584 -0.03512 0.00000 0.99129 1.03910
|
|
121 2S 1.32233 -3.38272 0.00000 -3.37373 -1.19959
|
|
122 3S 1.00543 -1.93814 0.00000 -3.13670 -1.78807
|
|
123 4S -0.12480 -0.08840 0.00000 -0.19589 -0.16269
|
|
124 5PX 0.38182 0.59240 -0.39161 -0.40681 -0.54953
|
|
125 5PY -0.06229 -0.34202 -0.67828 0.23487 0.20291
|
|
126 5PZ 0.27143 -0.43949 0.00000 0.31050 0.00277
|
|
127 6PX -1.07480 0.75598 0.31380 1.56626 1.46485
|
|
128 6PY -0.33674 -0.43647 0.54352 -0.90428 -2.00494
|
|
129 6PZ 1.04833 0.38252 0.00000 0.07276 -0.47661
|
|
130 7PX -0.49371 0.12856 0.16469 0.70011 0.77767
|
|
131 7PY -0.21765 -0.07422 0.28526 -0.40421 -0.65601
|
|
132 7PZ 0.40900 0.30425 0.00000 -0.14268 -0.12136
|
|
133 8D 0 0.41338 0.17865 0.00000 0.45638 0.25210
|
|
134 8D+1 -0.69684 0.32480 -0.20413 -0.03860 0.30862
|
|
135 8D-1 0.42631 -0.18752 -0.35356 0.02229 -0.20164
|
|
136 8D+2 0.25126 -0.25571 0.44621 -0.18163 0.22674
|
|
137 8D-2 0.17650 0.44290 0.25762 0.31459 0.59923
|
|
138 9D 0 0.02722 0.11938 0.00000 0.12603 0.25060
|
|
139 9D+1 -0.11377 -0.32431 0.13399 -0.03004 0.18265
|
|
140 9D-1 0.05788 0.18724 0.23207 0.01734 -0.13486
|
|
141 9D+2 0.30764 0.21221 -0.16975 -0.07992 -0.06697
|
|
142 9D-2 -0.10159 -0.36757 -0.09800 0.13842 0.53849
|
|
143 5 H 1S 0.25584 -0.03512 0.00000 0.99129 -1.03910
|
|
144 2S -1.32233 -3.38272 0.00000 -3.37373 1.19959
|
|
145 3S -1.00543 -1.93814 0.00000 -3.13670 1.78807
|
|
146 4S 0.12480 -0.08840 0.00000 -0.19589 0.16269
|
|
147 5PX 0.38182 -0.59240 -0.39161 0.40681 -0.54953
|
|
148 5PY 0.06229 -0.34202 0.67828 0.23487 -0.20291
|
|
149 5PZ -0.27143 -0.43949 0.00000 0.31050 -0.00277
|
|
150 6PX -1.07480 -0.75598 0.31380 -1.56626 1.46485
|
|
151 6PY 0.33674 -0.43647 -0.54352 -0.90428 2.00494
|
|
152 6PZ -1.04833 0.38252 0.00000 0.07276 0.47661
|
|
153 7PX -0.49371 -0.12856 0.16469 -0.70011 0.77767
|
|
154 7PY 0.21765 -0.07422 -0.28526 -0.40421 0.65601
|
|
155 7PZ -0.40900 0.30425 0.00000 -0.14268 0.12136
|
|
156 8D 0 -0.41338 0.17865 0.00000 0.45638 -0.25210
|
|
157 8D+1 -0.69684 -0.32480 -0.20413 0.03860 0.30862
|
|
158 8D-1 -0.42631 -0.18752 0.35356 0.02229 0.20164
|
|
159 8D+2 -0.25126 -0.25571 -0.44621 -0.18163 -0.22674
|
|
160 8D-2 0.17650 -0.44290 0.25762 -0.31459 0.59923
|
|
161 9D 0 -0.02722 0.11938 0.00000 0.12603 -0.25060
|
|
162 9D+1 -0.11377 0.32431 0.13399 0.03004 0.18265
|
|
163 9D-1 -0.05788 0.18724 -0.23207 0.01734 0.13486
|
|
164 9D+2 -0.30764 0.21221 0.16975 -0.07992 0.06697
|
|
165 9D-2 -0.10159 0.36757 -0.09800 -0.13842 0.53849
|
|
161 162 163 164 165
|
|
(E)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 6.01967 6.58842 6.58842 7.46877 16.76046
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00563 2.76420
|
|
2 2S 0.00000 0.00000 0.00000 -0.21207 14.55166
|
|
3 3S 0.00000 0.00000 0.00000 -0.51062 -1.96306
|
|
4 4S 0.00000 0.00000 0.00000 15.32780 8.51260
|
|
5 5S 0.00000 0.00000 0.00000 2.69162 -0.28168
|
|
6 6PX 0.00000 0.00000 0.20281 0.00000 0.00000
|
|
7 6PY 0.33272 0.20281 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.07388 0.14319
|
|
9 7PX 0.00000 0.00000 -11.12671 0.00000 0.00000
|
|
10 7PY 3.35194 -11.12671 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 1.32948 -3.71167
|
|
12 8PX 0.00000 0.00000 -9.05485 0.00000 0.00000
|
|
13 8PY 0.37444 -9.05485 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 6.76597 -3.09584
|
|
15 9PX 0.00000 0.00000 -0.55128 0.00000 0.00000
|
|
16 9PY 0.06055 -0.55128 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.80427 -0.29337
|
|
18 10D 0 0.00000 0.00000 0.00000 0.23989 -0.42380
|
|
19 10D+1 0.00000 0.00000 0.99889 0.00000 0.00000
|
|
20 10D-1 -0.33814 0.99889 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.04554 1.52070 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 1.52070 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -2.45317 -2.66785
|
|
24 11D+1 0.00000 0.00000 2.53302 0.00000 0.00000
|
|
25 11D-1 -0.25642 2.53302 0.00000 0.00000 0.00000
|
|
26 11D+2 2.75350 4.23799 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 4.23799 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 1.17721 -0.97765
|
|
29 12D+1 0.00000 0.00000 0.25277 0.00000 0.00000
|
|
30 12D-1 -0.11941 0.25277 0.00000 0.00000 0.00000
|
|
31 12D+2 0.64425 2.14117 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 2.14117 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.19484 0.41671
|
|
34 13F+1 0.00000 0.00000 0.41123 0.00000 0.00000
|
|
35 13F-1 0.01405 0.41123 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.96574 -0.79623 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.79623 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 -0.29185 -0.83535
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.82239 -0.46496
|
|
41 14F+1 0.00000 0.00000 -0.10331 0.00000 0.00000
|
|
42 14F-1 0.44004 -0.10331 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.81043 -0.01579 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.01579 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 -1.70702 0.03855
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 0.15710 -0.00318
|
|
48 2S 0.00000 0.00000 0.00000 4.07936 -0.05323
|
|
49 3S 0.00000 0.00000 0.00000 7.96299 -0.13893
|
|
50 4S 0.00000 0.00000 0.00000 -4.37167 -0.06183
|
|
51 5S 0.00000 0.00000 0.00000 -11.16639 3.38668
|
|
52 6S 0.00000 0.00000 0.00000 -6.57312 2.19125
|
|
53 7PX 0.00000 0.00000 0.01191 0.00000 0.00000
|
|
54 7PY -0.03306 0.01191 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 0.00000 0.00000 -0.04665 -0.04918
|
|
56 8PX 0.00000 0.00000 0.09656 0.00000 0.00000
|
|
57 8PY -0.34389 0.09656 0.00000 0.00000 0.00000
|
|
58 8PZ 0.00000 0.00000 0.00000 -1.67944 -0.94313
|
|
59 9PX 0.00000 0.00000 -0.05393 0.00000 0.00000
|
|
60 9PY 0.13225 -0.05393 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00000 0.00000 0.11893 0.14781
|
|
62 10PX 0.00000 0.00000 0.58947 0.00000 0.00000
|
|
63 10PY 0.19940 0.58947 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00000 0.00000 0.00000 8.93754 -2.07543
|
|
65 11PX 0.00000 0.00000 -0.02477 0.00000 0.00000
|
|
66 11PY 0.02579 -0.02477 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00000 0.00000 0.00000 0.86419 -0.27545
|
|
68 12D 0 0.00000 0.00000 0.00000 0.32200 0.00731
|
|
69 12D+1 0.00000 0.00000 0.02558 0.00000 0.00000
|
|
70 12D-1 -0.01571 0.02558 0.00000 0.00000 0.00000
|
|
71 12D+2 -0.00730 0.01235 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.01235 0.00000 0.00000
|
|
73 13D 0 0.00000 0.00000 0.00000 -0.19679 0.52130
|
|
74 13D+1 0.00000 0.00000 -0.14318 0.00000 0.00000
|
|
75 13D-1 0.26867 -0.14318 0.00000 0.00000 0.00000
|
|
76 13D+2 0.05621 -0.09887 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 -0.09887 0.00000 0.00000
|
|
78 14D 0 0.00000 0.00000 0.00000 -2.85044 0.31143
|
|
79 14D+1 0.00000 0.00000 -0.28552 0.00000 0.00000
|
|
80 14D-1 -0.14857 -0.28552 0.00000 0.00000 0.00000
|
|
81 14D+2 -0.07398 -0.18712 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 -0.18712 0.00000 0.00000
|
|
83 15F 0 0.00000 0.00000 0.00000 -0.33447 -0.01184
|
|
84 15F+1 0.00000 0.00000 0.01039 0.00000 0.00000
|
|
85 15F-1 -0.12309 0.01039 0.00000 0.00000 0.00000
|
|
86 15F+2 -0.03914 -0.00835 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 -0.00835 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 -0.00442 0.01337
|
|
90 16F 0 0.00000 0.00000 0.00000 0.68100 -0.08600
|
|
91 16F+1 0.00000 0.00000 0.06470 0.00000 0.00000
|
|
92 16F-1 -0.00445 0.06470 0.00000 0.00000 0.00000
|
|
93 16F+2 0.02082 0.15624 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.15624 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 0.00000 0.00000 0.00000 0.08231 -0.03703
|
|
97 3 H 1S 1.19985 -0.07597 0.00000 -0.17064 0.01686
|
|
98 2S -1.38516 13.39071 0.00000 -2.49996 -5.46320
|
|
99 3S -2.06469 11.35320 0.00000 0.22011 -3.36552
|
|
100 4S -0.18786 0.68524 0.00000 0.03760 -0.12233
|
|
101 5PX 0.00000 0.00000 -0.04470 0.00000 0.00000
|
|
102 5PY -0.66668 -1.10828 0.00000 0.14001 0.37060
|
|
103 5PZ 0.00320 0.32669 0.00000 0.01948 -0.10375
|
|
104 6PX 0.00000 0.00000 -0.07812 0.00000 0.00000
|
|
105 6PY 2.62240 -5.95949 0.00000 -0.39649 3.24332
|
|
106 6PZ -0.55034 2.09124 0.00000 -1.42214 -1.37660
|
|
107 7PX 0.00000 0.00000 -0.63913 0.00000 0.00000
|
|
108 7PY 1.15642 -2.34092 0.00000 -0.05752 1.29320
|
|
109 7PZ -0.14014 1.13141 0.00000 0.00538 -0.77378
|
|
110 8D 0 0.29110 -0.48554 0.00000 -0.26755 0.21441
|
|
111 8D+1 0.00000 0.00000 -0.02422 0.00000 0.00000
|
|
112 8D-1 0.42504 -0.77770 0.00000 0.17384 0.33712
|
|
113 8D+2 0.46833 -1.16154 0.00000 -0.10850 0.48186
|
|
114 8D-2 0.00000 0.00000 0.05543 0.00000 0.00000
|
|
115 9D 0 0.28937 -0.14355 0.00000 -0.31105 0.26532
|
|
116 9D+1 0.00000 0.00000 -0.28848 0.00000 0.00000
|
|
117 9D-1 0.26051 -0.26867 0.00000 0.02396 0.60181
|
|
118 9D+2 0.57716 -0.60775 0.00000 -0.05471 0.55231
|
|
119 9D-2 0.00000 0.00000 0.01491 0.00000 0.00000
|
|
120 4 H 1S -0.59993 0.03798 -0.06579 -0.17064 0.01686
|
|
121 2S 0.69258 -6.69536 11.59670 -2.49996 -5.46320
|
|
122 3S 1.03235 -5.67660 9.83216 0.22011 -3.36552
|
|
123 4S 0.09393 -0.34262 0.59343 0.03760 -0.12233
|
|
124 5PX 0.20291 0.46054 -0.84239 0.12125 0.32095
|
|
125 5PY -0.31522 -0.31060 0.46054 -0.07000 -0.18530
|
|
126 5PZ -0.00160 -0.16335 0.28292 0.01948 -0.10375
|
|
127 6PX -2.00494 2.54671 -4.48915 -0.34337 2.80880
|
|
128 6PY -0.85026 -1.54846 2.54671 0.19824 -1.62166
|
|
129 6PZ 0.27517 -1.04562 1.81107 -1.42214 -1.37660
|
|
130 7PX -0.65601 0.73690 -1.91548 -0.04981 1.11995
|
|
131 7PY 0.02018 -1.06458 0.73690 0.02876 -0.64660
|
|
132 7PZ 0.07007 -0.56571 0.97983 0.00538 -0.77378
|
|
133 8D 0 -0.14555 0.24277 -0.42049 -0.26755 0.21441
|
|
134 8D+1 -0.20164 0.32627 -0.58933 0.15055 0.29196
|
|
135 8D-1 0.07578 -0.21259 0.32627 -0.08692 -0.16856
|
|
136 8D+2 0.86105 -0.24882 0.52696 0.05425 -0.24093
|
|
137 8D-2 0.22674 0.52696 -0.85730 -0.09396 0.41730
|
|
138 9D 0 -0.14469 0.07177 -0.12432 -0.31105 0.26532
|
|
139 9D+1 -0.13486 -0.00858 -0.27363 0.02075 0.52118
|
|
140 9D-1 0.02693 -0.28353 -0.00858 -0.01198 -0.30090
|
|
141 9D+2 0.46116 -0.14076 0.26962 0.02735 -0.27615
|
|
142 9D-2 -0.06697 0.26962 -0.45209 -0.04738 0.47831
|
|
143 5 H 1S -0.59993 0.03798 0.06579 -0.17064 0.01686
|
|
144 2S 0.69258 -6.69536 -11.59670 -2.49996 -5.46320
|
|
145 3S 1.03235 -5.67660 -9.83216 0.22011 -3.36552
|
|
146 4S 0.09393 -0.34262 -0.59343 0.03760 -0.12233
|
|
147 5PX -0.20291 -0.46054 -0.84239 -0.12125 -0.32095
|
|
148 5PY -0.31522 -0.31060 -0.46054 -0.07000 -0.18530
|
|
149 5PZ -0.00160 -0.16335 -0.28292 0.01948 -0.10375
|
|
150 6PX 2.00494 -2.54671 -4.48915 0.34337 -2.80880
|
|
151 6PY -0.85026 -1.54846 -2.54671 0.19824 -1.62166
|
|
152 6PZ 0.27517 -1.04562 -1.81107 -1.42214 -1.37660
|
|
153 7PX 0.65601 -0.73690 -1.91548 0.04981 -1.11995
|
|
154 7PY 0.02018 -1.06458 -0.73690 0.02876 -0.64660
|
|
155 7PZ 0.07007 -0.56571 -0.97983 0.00538 -0.77378
|
|
156 8D 0 -0.14555 0.24277 0.42049 -0.26755 0.21441
|
|
157 8D+1 0.20164 -0.32627 -0.58933 -0.15055 -0.29196
|
|
158 8D-1 0.07578 -0.21259 -0.32627 -0.08692 -0.16856
|
|
159 8D+2 0.86105 -0.24882 -0.52696 0.05425 -0.24093
|
|
160 8D-2 -0.22674 -0.52696 -0.85730 0.09396 -0.41730
|
|
161 9D 0 -0.14469 0.07177 0.12432 -0.31105 0.26532
|
|
162 9D+1 0.13486 0.00858 -0.27363 -0.02075 -0.52118
|
|
163 9D-1 0.02693 -0.28353 0.00858 -0.01198 -0.30090
|
|
164 9D+2 0.46116 -0.14076 -0.26962 0.02735 -0.27615
|
|
165 9D-2 0.06697 -0.26962 -0.45209 0.04738 -0.47831
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98996
|
|
2 2S -0.08437 0.19882
|
|
3 3S 0.02349 0.04314 0.01120
|
|
4 4S -0.02379 0.07875 0.01797 0.05648
|
|
5 5S 0.00160 -0.00435 -0.00091 0.00037 0.00043
|
|
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 0.00647 -0.01324 -0.00343 -0.03153 -0.00281
|
|
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 0.00181 -0.01306 -0.00383 -0.04204 -0.00405
|
|
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 0.00096 -0.01543 -0.00399 -0.02328 -0.00199
|
|
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 -0.00010 -0.00112 -0.00029 -0.00123 -0.00006
|
|
18 10D 0 0.00056 -0.00212 -0.00054 -0.00357 -0.00023
|
|
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 -0.00194 -0.00223 -0.00081 -0.00977 -0.00086
|
|
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 -0.00023 -0.00294 -0.00074 -0.00249 -0.00010
|
|
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 -0.00074 0.00266 0.00057 0.00009 -0.00015
|
|
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 0.00009 -0.00220 -0.00052 -0.00114 0.00002
|
|
40 14F 0 -0.00085 -0.00054 -0.00018 -0.00060 -0.00002
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
163 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
141 142 143 144 145
|
|
141 9D+2 0.00001
|
|
142 9D-2 0.00000 0.00002
|
|
143 5 H 1S 0.00027 0.00030 0.03775
|
|
144 2S 0.00034 0.00037 0.04641 0.05771
|
|
145 3S -0.00011 0.00003 -0.00901 -0.01125 0.00617
|
|
146 4S -0.00002 0.00000 -0.00143 -0.00178 0.00080
|
|
147 5PX 0.00001 0.00003 0.00275 0.00336 -0.00064
|
|
148 5PY 0.00001 0.00000 0.00159 0.00194 -0.00037
|
|
149 5PZ 0.00001 0.00001 0.00111 0.00145 -0.00040
|
|
150 6PX -0.00001 0.00003 0.00021 0.00027 -0.00001
|
|
151 6PY -0.00001 -0.00002 0.00012 0.00016 -0.00001
|
|
152 6PZ 0.00000 0.00000 -0.00066 -0.00039 -0.00004
|
|
153 7PX -0.00004 -0.00001 -0.00475 -0.00586 0.00192
|
|
154 7PY -0.00003 -0.00002 -0.00274 -0.00338 0.00111
|
|
155 7PZ -0.00004 -0.00002 -0.00304 -0.00381 0.00045
|
|
156 8D 0 0.00000 0.00000 -0.00028 -0.00031 0.00004
|
|
157 8D+1 0.00000 0.00000 0.00030 0.00041 -0.00011
|
|
158 8D-1 0.00000 0.00000 0.00017 0.00024 -0.00007
|
|
159 8D+2 0.00000 0.00001 0.00026 0.00032 -0.00006
|
|
160 8D-2 0.00000 0.00000 0.00046 0.00056 -0.00010
|
|
161 9D 0 0.00000 0.00000 0.00011 0.00018 0.00002
|
|
162 9D+1 0.00000 -0.00001 -0.00053 -0.00060 0.00009
|
|
163 9D-1 0.00000 0.00000 -0.00030 -0.00035 0.00005
|
|
164 9D+2 0.00000 0.00000 -0.00035 -0.00044 0.00007
|
|
165 9D-2 0.00000 -0.00001 -0.00061 -0.00077 0.00011
|
|
146 147 148 149 150
|
|
146 4S 0.00011
|
|
147 5PX -0.00010 0.00021
|
|
148 5PY -0.00006 0.00011 0.00008
|
|
149 5PZ -0.00006 0.00008 0.00005 0.00005
|
|
150 6PX 0.00000 0.00004 -0.00002 0.00001 0.00008
|
|
151 6PY 0.00000 -0.00002 0.00006 0.00000 -0.00007
|
|
152 6PZ 0.00001 -0.00006 -0.00003 0.00005 0.00002
|
|
153 7PX 0.00027 -0.00034 -0.00021 -0.00016 0.00000
|
|
154 7PY 0.00016 -0.00021 -0.00010 -0.00009 -0.00005
|
|
155 7PZ 0.00008 -0.00020 -0.00012 -0.00009 0.00002
|
|
156 8D 0 0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
157 8D+1 -0.00002 0.00002 0.00001 0.00002 0.00001
|
|
158 8D-1 -0.00001 0.00001 0.00001 0.00001 0.00000
|
|
159 8D+2 -0.00001 0.00002 0.00000 0.00001 0.00002
|
|
160 8D-2 -0.00002 0.00003 0.00002 0.00001 0.00000
|
|
161 9D 0 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
162 9D+1 0.00002 -0.00004 -0.00002 -0.00001 -0.00001
|
|
163 9D-1 0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
164 9D+2 0.00001 -0.00002 -0.00002 -0.00001 0.00001
|
|
165 9D-2 0.00002 -0.00005 -0.00002 -0.00002 -0.00002
|
|
151 152 153 154 155
|
|
151 6PY 0.00017
|
|
152 6PZ 0.00001 0.00035
|
|
153 7PX -0.00005 0.00006 0.00078
|
|
154 7PY 0.00006 0.00003 0.00040 0.00032
|
|
155 7PZ 0.00001 0.00000 0.00033 0.00019 0.00036
|
|
156 8D 0 0.00000 0.00004 0.00003 0.00002 0.00002
|
|
157 8D+1 0.00000 0.00003 -0.00004 -0.00003 -0.00003
|
|
158 8D-1 0.00001 0.00002 -0.00003 -0.00001 -0.00002
|
|
159 8D+2 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002
|
|
160 8D-2 0.00002 -0.00001 -0.00006 -0.00003 -0.00003
|
|
161 9D 0 0.00000 0.00004 0.00000 0.00000 -0.00002
|
|
162 9D+1 0.00000 0.00004 0.00006 0.00004 0.00003
|
|
163 9D-1 0.00000 0.00003 0.00004 0.00001 0.00002
|
|
164 9D+2 -0.00003 0.00000 0.00005 0.00001 0.00002
|
|
165 9D-2 0.00001 -0.00001 0.00006 0.00005 0.00004
|
|
156 157 158 159 160
|
|
156 8D 0 0.00001
|
|
157 8D+1 0.00000 0.00001
|
|
158 8D-1 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00001
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
161 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
165 9D-2 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
161 162 163 164 165
|
|
161 9D 0 0.00001
|
|
162 9D+1 0.00000 0.00001
|
|
163 9D-1 0.00000 0.00001 0.00001
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00001
|
|
165 9D-2 -0.00001 0.00001 0.00000 0.00000 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.98996
|
|
2 2S -0.08437 0.19882
|
|
3 3S 0.02349 0.04314 0.01120
|
|
4 4S -0.02379 0.07875 0.01797 0.05648
|
|
5 5S 0.00160 -0.00435 -0.00091 0.00037 0.00043
|
|
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 0.00647 -0.01324 -0.00343 -0.03153 -0.00281
|
|
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 0.00181 -0.01306 -0.00383 -0.04204 -0.00405
|
|
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 0.00096 -0.01543 -0.00399 -0.02328 -0.00199
|
|
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 -0.00010 -0.00112 -0.00029 -0.00123 -0.00006
|
|
18 10D 0 0.00056 -0.00212 -0.00054 -0.00357 -0.00023
|
|
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 -0.00194 -0.00223 -0.00081 -0.00977 -0.00086
|
|
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 -0.00023 -0.00294 -0.00074 -0.00249 -0.00010
|
|
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 -0.00074 0.00266 0.00057 0.00009 -0.00015
|
|
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 0.00009 -0.00220 -0.00052 -0.00114 0.00002
|
|
40 14F 0 -0.00085 -0.00054 -0.00018 -0.00060 -0.00002
|
|
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 0.00022 0.00004 -0.00002 -0.00210 -0.00020
|
|
47 2 Cl 1S -0.00012 0.00002 -0.00004 -0.00816 -0.00014
|
|
48 2S 0.00021 0.00030 0.00028 0.02954 0.00025
|
|
49 3S 0.00005 -0.00323 -0.00168 -0.04989 0.00248
|
|
50 4S 0.00048 -0.00259 -0.00070 -0.00545 0.00058
|
|
51 5S 0.00811 -0.00457 -0.00113 -0.02642 0.00285
|
|
52 6S 0.00235 0.00397 0.00109 0.00381 0.00029
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ -0.00970 0.02539 0.00621 -0.05179 -0.00812
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ 0.01715 -0.04941 -0.00979 0.02868 0.00848
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00899 -0.02139 -0.00406 0.01097 0.00361
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ 0.00315 -0.01991 -0.00400 0.01614 0.00411
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ -0.00044 -0.00012 -0.00004 0.00014 0.00009
|
|
68 12D 0 -0.00275 0.00696 0.00142 -0.00143 -0.00072
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 -0.00185 0.00892 0.00192 -0.00124 -0.00085
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 14D 0 0.00029 0.00196 0.00044 -0.00087 -0.00032
|
|
79 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 15F 0 0.00075 -0.00222 -0.00045 0.00077 0.00024
|
|
84 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00004 -0.00004 -0.00001 -0.00005 0.00000
|
|
90 16F 0 -0.00037 -0.00045 -0.00012 0.00009 0.00004
|
|
91 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 -0.00009 0.00005 0.00001 0.00014 0.00001
|
|
97 3 H 1S -0.01533 0.03899 0.00866 0.02211 -0.00008
|
|
98 2S -0.02029 0.04846 0.01064 0.02345 -0.00044
|
|
99 3S -0.00472 0.00085 -0.00001 -0.00082 -0.00003
|
|
100 4S -0.00021 0.00002 -0.00001 -0.00019 -0.00002
|
|
101 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 5PY 0.00185 -0.00400 -0.00088 -0.00226 0.00001
|
|
103 5PZ -0.00055 0.00114 0.00024 0.00016 -0.00006
|
|
104 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 6PY 0.00192 -0.00252 -0.00051 -0.00089 0.00006
|
|
106 6PZ -0.00092 0.00075 0.00008 -0.00238 -0.00032
|
|
107 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 7PY 0.00007 0.00320 0.00078 0.00223 0.00002
|
|
109 7PZ -0.00025 -0.00157 -0.00038 -0.00074 0.00005
|
|
110 8D 0 0.00016 -0.00021 -0.00005 -0.00039 -0.00003
|
|
111 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 8D-1 0.00035 -0.00047 -0.00009 0.00007 0.00004
|
|
113 8D+2 0.00046 -0.00069 -0.00015 -0.00042 0.00000
|
|
114 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 9D 0 -0.00019 0.00057 0.00012 -0.00008 -0.00005
|
|
116 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 9D-1 -0.00007 0.00091 0.00022 0.00076 0.00003
|
|
118 9D+2 -0.00041 0.00162 0.00036 0.00062 -0.00003
|
|
119 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 4 H 1S -0.01533 0.03899 0.00866 0.02211 -0.00008
|
|
121 2S -0.02029 0.04846 0.01064 0.02345 -0.00044
|
|
122 3S -0.00472 0.00085 -0.00001 -0.00082 -0.00003
|
|
123 4S -0.00021 0.00002 -0.00001 -0.00019 -0.00002
|
|
124 5PX 0.00160 -0.00346 -0.00076 -0.00196 0.00001
|
|
125 5PY -0.00092 0.00200 0.00044 0.00113 0.00000
|
|
126 5PZ -0.00055 0.00114 0.00024 0.00016 -0.00006
|
|
127 6PX 0.00167 -0.00219 -0.00044 -0.00077 0.00005
|
|
128 6PY -0.00096 0.00126 0.00025 0.00044 -0.00003
|
|
129 6PZ -0.00092 0.00075 0.00008 -0.00238 -0.00032
|
|
130 7PX 0.00006 0.00277 0.00067 0.00193 0.00001
|
|
131 7PY -0.00003 -0.00160 -0.00039 -0.00112 -0.00001
|
|
132 7PZ -0.00025 -0.00157 -0.00038 -0.00074 0.00005
|
|
133 8D 0 0.00016 -0.00021 -0.00005 -0.00039 -0.00003
|
|
134 8D+1 0.00030 -0.00041 -0.00008 0.00006 0.00004
|
|
135 8D-1 -0.00017 0.00024 0.00005 -0.00004 -0.00002
|
|
136 8D+2 -0.00023 0.00034 0.00007 0.00021 0.00000
|
|
137 8D-2 0.00040 -0.00060 -0.00013 -0.00036 0.00000
|
|
138 9D 0 -0.00019 0.00057 0.00012 -0.00008 -0.00005
|
|
139 9D+1 -0.00006 0.00079 0.00019 0.00066 0.00003
|
|
140 9D-1 0.00004 -0.00046 -0.00011 -0.00038 -0.00002
|
|
141 9D+2 0.00020 -0.00081 -0.00018 -0.00031 0.00002
|
|
142 9D-2 -0.00035 0.00140 0.00031 0.00053 -0.00003
|
|
143 5 H 1S -0.01533 0.03899 0.00866 0.02211 -0.00008
|
|
144 2S -0.02029 0.04846 0.01064 0.02345 -0.00044
|
|
145 3S -0.00472 0.00085 -0.00001 -0.00082 -0.00003
|
|
146 4S -0.00021 0.00002 -0.00001 -0.00019 -0.00002
|
|
147 5PX -0.00160 0.00346 0.00076 0.00196 -0.00001
|
|
148 5PY -0.00092 0.00200 0.00044 0.00113 0.00000
|
|
149 5PZ -0.00055 0.00114 0.00024 0.00016 -0.00006
|
|
150 6PX -0.00167 0.00219 0.00044 0.00077 -0.00005
|
|
151 6PY -0.00096 0.00126 0.00025 0.00044 -0.00003
|
|
152 6PZ -0.00092 0.00075 0.00008 -0.00238 -0.00032
|
|
153 7PX -0.00006 -0.00277 -0.00067 -0.00193 -0.00001
|
|
154 7PY -0.00003 -0.00160 -0.00039 -0.00112 -0.00001
|
|
155 7PZ -0.00025 -0.00157 -0.00038 -0.00074 0.00005
|
|
156 8D 0 0.00016 -0.00021 -0.00005 -0.00039 -0.00003
|
|
157 8D+1 -0.00030 0.00041 0.00008 -0.00006 -0.00004
|
|
158 8D-1 -0.00017 0.00024 0.00005 -0.00004 -0.00002
|
|
159 8D+2 -0.00023 0.00034 0.00007 0.00021 0.00000
|
|
160 8D-2 -0.00040 0.00060 0.00013 0.00036 0.00000
|
|
161 9D 0 -0.00019 0.00057 0.00012 -0.00008 -0.00005
|
|
162 9D+1 0.00006 -0.00079 -0.00019 -0.00066 -0.00003
|
|
163 9D-1 0.00004 -0.00046 -0.00011 -0.00038 -0.00002
|
|
164 9D+2 0.00020 -0.00081 -0.00018 -0.00031 0.00002
|
|
165 9D-2 0.00035 -0.00140 -0.00031 -0.00053 0.00003
|
|
6 7 8 9 10
|
|
6 6PX 0.06050
|
|
7 6PY 0.00000 0.06050
|
|
8 6PZ 0.00000 0.00000 0.03599
|
|
9 7PX 0.08053 0.00000 0.00000 0.10719
|
|
10 7PY 0.00000 0.08053 0.00000 0.00000 0.10719
|
|
11 7PZ 0.00000 0.00000 0.05012 0.00000 0.00000
|
|
12 8PX 0.06082 0.00000 0.00000 0.08101 0.00000
|
|
13 8PY 0.00000 0.06082 0.00000 0.00000 0.08101
|
|
14 8PZ 0.00000 0.00000 0.02598 0.00000 0.00000
|
|
15 9PX 0.00321 0.00000 0.00000 0.00428 0.00000
|
|
16 9PY 0.00000 0.00321 0.00000 0.00000 0.00428
|
|
17 9PZ 0.00000 0.00000 0.00109 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00349 0.00000 0.00000
|
|
19 10D+1 -0.00246 0.00000 0.00000 -0.00331 0.00000
|
|
20 10D-1 0.00000 -0.00246 0.00000 0.00000 -0.00331
|
|
21 10D+2 0.00000 -0.00393 0.00000 0.00000 -0.00524
|
|
22 10D-2 -0.00393 0.00000 0.00000 -0.00524 0.00000
|
|
23 11D 0 0.00000 0.00000 0.01119 0.00000 0.00000
|
|
24 11D+1 -0.00407 0.00000 0.00000 -0.00551 0.00000
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147 5PX 0.00024 0.00021 0.00003 -0.00006 -0.00002
|
|
148 5PY -0.00086 0.00040 0.00006 0.00002 -0.00003
|
|
149 5PZ -0.00042 0.00021 0.00003 0.00001 -0.00003
|
|
150 6PX 0.00199 -0.00030 -0.00005 -0.00012 0.00005
|
|
151 6PY -0.00193 0.00061 0.00009 0.00011 -0.00003
|
|
152 6PZ -0.00050 0.00011 0.00003 0.00007 -0.00004
|
|
153 7PX 0.00220 -0.00087 -0.00013 -0.00005 0.00014
|
|
154 7PY 0.00009 -0.00062 -0.00007 0.00004 0.00006
|
|
155 7PZ 0.00139 -0.00019 -0.00004 -0.00003 0.00009
|
|
156 8D 0 -0.00003 -0.00002 0.00000 0.00001 0.00000
|
|
157 8D+1 -0.00008 0.00004 0.00001 0.00000 -0.00001
|
|
158 8D-1 -0.00019 0.00008 0.00001 0.00001 -0.00001
|
|
159 8D+2 0.00034 -0.00007 -0.00001 -0.00003 0.00000
|
|
160 8D-2 -0.00021 0.00011 0.00001 0.00000 -0.00001
|
|
161 9D 0 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
162 9D+1 -0.00013 -0.00008 -0.00001 0.00002 0.00000
|
|
163 9D-1 -0.00008 0.00003 0.00000 0.00001 0.00000
|
|
164 9D+2 0.00034 -0.00011 -0.00002 -0.00001 0.00001
|
|
165 9D-2 -0.00037 -0.00003 0.00000 0.00003 0.00000
|
|
126 127 128 129 130
|
|
126 5PZ 0.00005
|
|
127 6PX -0.00001 0.00008
|
|
128 6PY 0.00000 0.00007 0.00017
|
|
129 6PZ 0.00005 -0.00002 0.00001 0.00035
|
|
130 7PX 0.00016 0.00000 0.00005 -0.00006 0.00078
|
|
131 7PY -0.00009 0.00005 0.00006 0.00003 -0.00040
|
|
132 7PZ -0.00009 -0.00002 0.00001 0.00000 -0.00033
|
|
133 8D 0 0.00000 0.00000 0.00000 0.00004 -0.00003
|
|
134 8D+1 -0.00002 0.00001 0.00000 -0.00003 -0.00004
|
|
135 8D-1 0.00001 0.00000 0.00001 0.00002 0.00003
|
|
136 8D+2 0.00001 -0.00002 -0.00002 -0.00001 0.00003
|
|
137 8D-2 -0.00001 0.00000 -0.00002 0.00001 -0.00006
|
|
138 9D 0 0.00001 -0.00001 0.00000 0.00004 0.00000
|
|
139 9D+1 0.00001 -0.00001 0.00000 -0.00004 0.00006
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00003 -0.00004
|
|
141 9D+2 -0.00001 -0.00001 -0.00003 0.00000 -0.00005
|
|
142 9D-2 0.00002 -0.00002 -0.00001 0.00001 0.00006
|
|
143 5 H 1S -0.00037 -0.00157 -0.00153 -0.00075 -0.00162
|
|
144 2S -0.00042 -0.00199 -0.00193 -0.00050 -0.00220
|
|
145 3S 0.00021 0.00030 0.00061 0.00011 0.00087
|
|
146 4S 0.00003 0.00005 0.00009 0.00003 0.00013
|
|
147 5PX -0.00001 -0.00012 -0.00011 -0.00007 -0.00005
|
|
148 5PY -0.00003 -0.00005 -0.00003 -0.00004 -0.00014
|
|
149 5PZ -0.00001 -0.00005 -0.00006 0.00004 -0.00008
|
|
150 6PX 0.00005 -0.00003 -0.00002 0.00002 0.00018
|
|
151 6PY -0.00006 0.00002 0.00010 0.00000 -0.00022
|
|
152 6PZ 0.00004 -0.00002 0.00000 0.00034 -0.00009
|
|
153 7PX 0.00008 0.00018 0.00022 0.00009 0.00031
|
|
154 7PY 0.00003 0.00011 0.00018 0.00006 0.00015
|
|
155 7PZ 0.00003 0.00014 0.00016 -0.00001 0.00019
|
|
156 8D 0 0.00001 0.00001 0.00001 0.00004 0.00000
|
|
157 8D+1 0.00000 -0.00002 -0.00002 0.00003 -0.00002
|
|
158 8D-1 0.00000 -0.00001 -0.00001 0.00002 -0.00003
|
|
159 8D+2 0.00001 -0.00002 -0.00002 -0.00001 0.00003
|
|
160 8D-2 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004
|
|
161 9D 0 0.00001 -0.00001 0.00000 0.00004 -0.00001
|
|
162 9D+1 0.00001 0.00002 0.00001 0.00005 0.00001
|
|
163 9D-1 0.00000 0.00001 0.00001 0.00003 -0.00001
|
|
164 9D+2 0.00001 0.00001 -0.00001 0.00000 0.00004
|
|
165 9D-2 -0.00001 0.00003 0.00002 0.00000 -0.00001
|
|
131 132 133 134 135
|
|
131 7PY 0.00032
|
|
132 7PZ 0.00019 0.00036
|
|
133 8D 0 0.00002 0.00002 0.00001
|
|
134 8D+1 0.00003 0.00003 0.00000 0.00001
|
|
135 8D-1 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
136 8D+2 -0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00003 0.00003 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 -0.00002 0.00000 -0.00001 0.00000
|
|
139 9D+1 -0.00004 -0.00003 -0.00001 0.00000 0.00000
|
|
140 9D-1 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
142 9D-2 -0.00005 -0.00004 0.00000 -0.00001 0.00000
|
|
143 5 H 1S 0.00000 0.00108 -0.00007 0.00009 -0.00017
|
|
144 2S 0.00009 0.00139 -0.00003 0.00008 -0.00019
|
|
145 3S -0.00062 -0.00019 -0.00002 -0.00004 0.00008
|
|
146 4S -0.00007 -0.00004 0.00000 -0.00001 0.00001
|
|
147 5PX -0.00004 0.00003 -0.00001 0.00000 -0.00001
|
|
148 5PY 0.00006 0.00009 0.00000 0.00001 -0.00001
|
|
149 5PZ 0.00003 0.00003 0.00001 0.00000 0.00000
|
|
150 6PX -0.00011 -0.00014 -0.00001 -0.00002 0.00001
|
|
151 6PY 0.00018 0.00016 0.00001 0.00002 -0.00001
|
|
152 6PZ 0.00006 -0.00001 0.00004 -0.00003 0.00002
|
|
153 7PX -0.00015 -0.00019 0.00000 -0.00002 0.00003
|
|
154 7PY -0.00001 0.00004 0.00001 0.00000 0.00001
|
|
155 7PZ 0.00004 -0.00015 -0.00001 0.00000 0.00001
|
|
156 8D 0 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
157 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
159 8D+2 -0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
160 8D-2 0.00001 0.00003 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
163 9D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
164 9D+2 -0.00003 -0.00004 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 8D+2 0.00001
|
|
137 8D-2 0.00000 0.00001
|
|
138 9D 0 0.00000 0.00000 0.00001
|
|
139 9D+1 0.00000 -0.00001 0.00000 0.00001
|
|
140 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
141 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00001 -0.00001 0.00001 0.00001 0.00000
|
|
143 5 H 1S 0.00028 0.00015 -0.00003 0.00015 -0.00009
|
|
144 2S 0.00034 0.00021 0.00001 0.00013 -0.00008
|
|
145 3S -0.00007 -0.00011 0.00001 0.00008 0.00003
|
|
146 4S -0.00001 -0.00001 0.00000 0.00001 0.00000
|
|
147 5PX 0.00003 0.00000 0.00000 0.00002 -0.00001
|
|
148 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
149 5PZ 0.00001 0.00001 0.00001 -0.00001 0.00000
|
|
150 6PX 0.00002 -0.00002 0.00001 0.00002 -0.00001
|
|
151 6PY -0.00002 0.00001 0.00000 -0.00001 0.00001
|
|
152 6PZ -0.00001 0.00002 0.00004 -0.00005 0.00003
|
|
153 7PX -0.00003 -0.00004 0.00001 0.00001 0.00001
|
|
154 7PY -0.00003 -0.00001 0.00000 -0.00001 0.00001
|
|
155 7PZ -0.00002 -0.00003 0.00000 0.00000 -0.00001
|
|
156 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
157 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
163 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
141 142 143 144 145
|
|
141 9D+2 0.00001
|
|
142 9D-2 0.00000 0.00002
|
|
143 5 H 1S 0.00027 0.00030 0.03775
|
|
144 2S 0.00034 0.00037 0.04641 0.05771
|
|
145 3S -0.00011 0.00003 -0.00901 -0.01125 0.00617
|
|
146 4S -0.00002 0.00000 -0.00143 -0.00178 0.00080
|
|
147 5PX 0.00001 0.00003 0.00275 0.00336 -0.00064
|
|
148 5PY 0.00001 0.00000 0.00159 0.00194 -0.00037
|
|
149 5PZ 0.00001 0.00001 0.00111 0.00145 -0.00040
|
|
150 6PX -0.00001 0.00003 0.00021 0.00027 -0.00001
|
|
151 6PY -0.00001 -0.00002 0.00012 0.00016 -0.00001
|
|
152 6PZ 0.00000 0.00000 -0.00066 -0.00039 -0.00004
|
|
153 7PX -0.00004 -0.00001 -0.00475 -0.00586 0.00192
|
|
154 7PY -0.00003 -0.00002 -0.00274 -0.00338 0.00111
|
|
155 7PZ -0.00004 -0.00002 -0.00304 -0.00381 0.00045
|
|
156 8D 0 0.00000 0.00000 -0.00028 -0.00031 0.00004
|
|
157 8D+1 0.00000 0.00000 0.00030 0.00041 -0.00011
|
|
158 8D-1 0.00000 0.00000 0.00017 0.00024 -0.00007
|
|
159 8D+2 0.00000 0.00001 0.00026 0.00032 -0.00006
|
|
160 8D-2 0.00000 0.00000 0.00046 0.00056 -0.00010
|
|
161 9D 0 0.00000 0.00000 0.00011 0.00018 0.00002
|
|
162 9D+1 0.00000 -0.00001 -0.00053 -0.00060 0.00009
|
|
163 9D-1 0.00000 0.00000 -0.00030 -0.00035 0.00005
|
|
164 9D+2 0.00000 0.00000 -0.00035 -0.00044 0.00007
|
|
165 9D-2 0.00000 -0.00001 -0.00061 -0.00077 0.00011
|
|
146 147 148 149 150
|
|
146 4S 0.00011
|
|
147 5PX -0.00010 0.00021
|
|
148 5PY -0.00006 0.00011 0.00008
|
|
149 5PZ -0.00006 0.00008 0.00005 0.00005
|
|
150 6PX 0.00000 0.00004 -0.00002 0.00001 0.00008
|
|
151 6PY 0.00000 -0.00002 0.00006 0.00000 -0.00007
|
|
152 6PZ 0.00001 -0.00006 -0.00003 0.00005 0.00002
|
|
153 7PX 0.00027 -0.00034 -0.00021 -0.00016 0.00000
|
|
154 7PY 0.00016 -0.00021 -0.00010 -0.00009 -0.00005
|
|
155 7PZ 0.00008 -0.00020 -0.00012 -0.00009 0.00002
|
|
156 8D 0 0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
157 8D+1 -0.00002 0.00002 0.00001 0.00002 0.00001
|
|
158 8D-1 -0.00001 0.00001 0.00001 0.00001 0.00000
|
|
159 8D+2 -0.00001 0.00002 0.00000 0.00001 0.00002
|
|
160 8D-2 -0.00002 0.00003 0.00002 0.00001 0.00000
|
|
161 9D 0 0.00000 0.00001 0.00000 0.00001 0.00001
|
|
162 9D+1 0.00002 -0.00004 -0.00002 -0.00001 -0.00001
|
|
163 9D-1 0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
164 9D+2 0.00001 -0.00002 -0.00002 -0.00001 0.00001
|
|
165 9D-2 0.00002 -0.00005 -0.00002 -0.00002 -0.00002
|
|
151 152 153 154 155
|
|
151 6PY 0.00017
|
|
152 6PZ 0.00001 0.00035
|
|
153 7PX -0.00005 0.00006 0.00078
|
|
154 7PY 0.00006 0.00003 0.00040 0.00032
|
|
155 7PZ 0.00001 0.00000 0.00033 0.00019 0.00036
|
|
156 8D 0 0.00000 0.00004 0.00003 0.00002 0.00002
|
|
157 8D+1 0.00000 0.00003 -0.00004 -0.00003 -0.00003
|
|
158 8D-1 0.00001 0.00002 -0.00003 -0.00001 -0.00002
|
|
159 8D+2 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002
|
|
160 8D-2 0.00002 -0.00001 -0.00006 -0.00003 -0.00003
|
|
161 9D 0 0.00000 0.00004 0.00000 0.00000 -0.00002
|
|
162 9D+1 0.00000 0.00004 0.00006 0.00004 0.00003
|
|
163 9D-1 0.00000 0.00003 0.00004 0.00001 0.00002
|
|
164 9D+2 -0.00003 0.00000 0.00005 0.00001 0.00002
|
|
165 9D-2 0.00001 -0.00001 0.00006 0.00005 0.00004
|
|
156 157 158 159 160
|
|
156 8D 0 0.00001
|
|
157 8D+1 0.00000 0.00001
|
|
158 8D-1 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00001
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
161 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
165 9D-2 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
161 162 163 164 165
|
|
161 9D 0 0.00001
|
|
162 9D+1 0.00000 0.00001
|
|
163 9D-1 0.00000 0.00001 0.00001
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00001
|
|
165 9D-2 -0.00001 0.00001 0.00000 0.00000 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.97993
|
|
2 2S -0.01744 0.39764
|
|
3 3S 0.02429 0.06601 0.02241
|
|
4 4S -0.00702 0.13148 0.01926 0.11296
|
|
5 5S 0.00022 -0.00437 -0.00050 0.00060 0.00086
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 Cl 1S 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
48 2S 0.00000 0.00001 0.00000 0.00319 0.00003
|
|
49 3S 0.00000 -0.00078 -0.00012 -0.02599 0.00146
|
|
50 4S 0.00000 -0.00022 -0.00001 -0.00151 0.00018
|
|
51 5S 0.00046 -0.00229 -0.00028 -0.02282 0.00283
|
|
52 6S 0.00020 0.00262 0.00038 0.00428 0.00043
|
|
53 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PZ 0.00000 -0.00043 0.00000 0.00168 0.00011
|
|
56 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PZ -0.00070 0.02460 0.00227 -0.01619 -0.00222
|
|
59 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PZ 0.00000 0.00307 0.00010 -0.00225 -0.00032
|
|
62 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10PZ -0.00052 0.02001 0.00249 -0.01863 -0.00283
|
|
65 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 11PZ 0.00005 0.00009 0.00002 -0.00016 -0.00010
|
|
68 12D 0 0.00000 0.00100 0.00006 -0.00013 -0.00001
|
|
69 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 13D 0 -0.00021 0.00568 0.00088 -0.00048 -0.00006
|
|
74 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 7PY 0.00064
|
|
132 7PZ 0.00000 0.00072
|
|
133 8D 0 0.00000 0.00000 0.00001
|
|
134 8D+1 0.00000 0.00000 0.00000 0.00001
|
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
149 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 6PY 0.00008 0.00000 0.00000 0.00000 0.00000
|
|
152 6PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
153 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
155 7PZ 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
156 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 8D+2 0.00001
|
|
137 8D-2 0.00000 0.00001
|
|
138 9D 0 0.00000 0.00000 0.00001
|
|
139 9D+1 0.00000 0.00000 0.00000 0.00003
|
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
143 5 H 1S 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
144 2S 0.00004 0.00000 -0.00001 0.00000 0.00000
|
|
145 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 6PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
153 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 9D+2 0.00002
|
|
142 9D-2 0.00000 0.00003
|
|
143 5 H 1S 0.00012 0.00000 0.07551
|
|
144 2S 0.00025 0.00000 0.06556 0.11542
|
|
145 3S -0.00004 0.00000 -0.00673 -0.01774 0.01234
|
|
146 4S 0.00000 0.00000 -0.00041 -0.00132 0.00114
|
|
147 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 6PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
151 6PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
152 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
155 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
146 147 148 149 150
|
|
146 4S 0.00022
|
|
147 5PX 0.00000 0.00042
|
|
148 5PY 0.00000 0.00000 0.00017
|
|
149 5PZ 0.00000 0.00000 0.00000 0.00010
|
|
150 6PX 0.00000 0.00005 0.00000 0.00000 0.00017
|
|
151 6PY 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
152 6PZ 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
153 7PX 0.00000 -0.00012 0.00000 0.00000 0.00000
|
|
154 7PY 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
155 7PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
156 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 152 153 154 155
|
|
151 6PY 0.00034
|
|
152 6PZ 0.00000 0.00069
|
|
153 7PX 0.00000 0.00000 0.00155
|
|
154 7PY 0.00007 0.00000 0.00000 0.00064
|
|
155 7PZ 0.00000 0.00000 0.00000 0.00000 0.00072
|
|
156 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 8D 0 0.00001
|
|
157 8D+1 0.00000 0.00001
|
|
158 8D-1 0.00000 0.00000 0.00001
|
|
159 8D+2 0.00000 0.00000 0.00000 0.00001
|
|
160 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
161 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
161 162 163 164 165
|
|
161 9D 0 0.00001
|
|
162 9D+1 0.00000 0.00003
|
|
163 9D-1 0.00000 0.00000 0.00001
|
|
164 9D+2 0.00000 0.00000 0.00000 0.00002
|
|
165 9D-2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.96450 0.98225 0.98225 0.00000
|
|
2 2S 0.82899 0.41449 0.41449 0.00000
|
|
3 3S 0.16178 0.08089 0.08089 0.00000
|
|
4 4S 0.28179 0.14089 0.14089 0.00000
|
|
5 5S -0.00537 -0.00268 -0.00268 0.00000
|
|
6 6PX 0.29633 0.14817 0.14817 0.00000
|
|
7 6PY 0.29633 0.14817 0.14817 0.00000
|
|
8 6PZ 0.18656 0.09328 0.09328 0.00000
|
|
9 7PX 0.59218 0.29609 0.29609 0.00000
|
|
10 7PY 0.59218 0.29609 0.29609 0.00000
|
|
11 7PZ 0.42471 0.21235 0.21235 0.00000
|
|
12 8PX 0.36051 0.18026 0.18026 0.00000
|
|
13 8PY 0.36051 0.18026 0.18026 0.00000
|
|
14 8PZ 0.14762 0.07381 0.07381 0.00000
|
|
15 9PX 0.00789 0.00394 0.00394 0.00000
|
|
16 9PY 0.00789 0.00394 0.00394 0.00000
|
|
17 9PZ 0.00237 0.00118 0.00118 0.00000
|
|
18 10D 0 0.00557 0.00278 0.00278 0.00000
|
|
19 10D+1 0.00292 0.00146 0.00146 0.00000
|
|
20 10D-1 0.00292 0.00146 0.00146 0.00000
|
|
21 10D+2 0.00398 0.00199 0.00199 0.00000
|
|
22 10D-2 0.00398 0.00199 0.00199 0.00000
|
|
23 11D 0 0.04036 0.02018 0.02018 0.00000
|
|
24 11D+1 0.02330 0.01165 0.01165 0.00000
|
|
25 11D-1 0.02330 0.01165 0.01165 0.00000
|
|
26 11D+2 0.01955 0.00977 0.00977 0.00000
|
|
27 11D-2 0.01955 0.00977 0.00977 0.00000
|
|
28 12D 0 0.00077 0.00038 0.00038 0.00000
|
|
29 12D+1 -0.01133 -0.00566 -0.00566 0.00000
|
|
30 12D-1 -0.01133 -0.00566 -0.00566 0.00000
|
|
31 12D+2 0.00994 0.00497 0.00497 0.00000
|
|
32 12D-2 0.00994 0.00497 0.00497 0.00000
|
|
33 13F 0 0.00197 0.00099 0.00099 0.00000
|
|
34 13F+1 0.00074 0.00037 0.00037 0.00000
|
|
35 13F-1 0.00074 0.00037 0.00037 0.00000
|
|
36 13F+2 0.00019 0.00009 0.00009 0.00000
|
|
37 13F-2 0.00019 0.00009 0.00009 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00111 0.00056 0.00056 0.00000
|
|
40 14F 0 0.00071 0.00036 0.00036 0.00000
|
|
41 14F+1 0.00449 0.00224 0.00224 0.00000
|
|
42 14F-1 0.00449 0.00224 0.00224 0.00000
|
|
43 14F+2 0.00085 0.00042 0.00042 0.00000
|
|
44 14F-2 0.00085 0.00042 0.00042 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00152 0.00076 0.00076 0.00000
|
|
47 2 Cl 1S 1.99999 0.99999 0.99999 0.00000
|
|
48 2S 1.90238 0.95119 0.95119 0.00000
|
|
49 3S 1.13552 0.56776 0.56776 0.00000
|
|
50 4S 0.19227 0.09614 0.09614 0.00000
|
|
51 5S 0.71068 0.35534 0.35534 0.00000
|
|
52 6S 0.01584 0.00792 0.00792 0.00000
|
|
53 7PX 1.96243 0.98121 0.98121 0.00000
|
|
54 7PY 1.96243 0.98121 0.98121 0.00000
|
|
55 7PZ 1.95450 0.97725 0.97725 0.00000
|
|
56 8PX 1.03956 0.51978 0.51978 0.00000
|
|
57 8PY 1.03956 0.51978 0.51978 0.00000
|
|
58 8PZ 0.74412 0.37206 0.37206 0.00000
|
|
59 9PX 0.39399 0.19699 0.19699 0.00000
|
|
60 9PY 0.39399 0.19699 0.19699 0.00000
|
|
61 9PZ 0.28302 0.14151 0.14151 0.00000
|
|
62 10PX 0.57315 0.28658 0.28658 0.00000
|
|
63 10PY 0.57315 0.28658 0.28658 0.00000
|
|
64 10PZ 0.28855 0.14428 0.14428 0.00000
|
|
65 11PX 0.01680 0.00840 0.00840 0.00000
|
|
66 11PY 0.01680 0.00840 0.00840 0.00000
|
|
67 11PZ 0.00187 0.00093 0.00093 0.00000
|
|
68 12D 0 0.00914 0.00457 0.00457 0.00000
|
|
69 12D+1 0.00140 0.00070 0.00070 0.00000
|
|
70 12D-1 0.00140 0.00070 0.00070 0.00000
|
|
71 12D+2 0.00001 0.00000 0.00000 0.00000
|
|
72 12D-2 0.00001 0.00000 0.00000 0.00000
|
|
73 13D 0 0.02205 0.01103 0.01103 0.00000
|
|
74 13D+1 0.00709 0.00355 0.00355 0.00000
|
|
75 13D-1 0.00709 0.00355 0.00355 0.00000
|
|
76 13D+2 0.00006 0.00003 0.00003 0.00000
|
|
77 13D-2 0.00006 0.00003 0.00003 0.00000
|
|
78 14D 0 0.00328 0.00164 0.00164 0.00000
|
|
79 14D+1 -0.00492 -0.00246 -0.00246 0.00000
|
|
80 14D-1 -0.00492 -0.00246 -0.00246 0.00000
|
|
81 14D+2 -0.00013 -0.00007 -0.00007 0.00000
|
|
82 14D-2 -0.00013 -0.00007 -0.00007 0.00000
|
|
83 15F 0 0.00240 0.00120 0.00120 0.00000
|
|
84 15F+1 0.00083 0.00042 0.00042 0.00000
|
|
85 15F-1 0.00083 0.00042 0.00042 0.00000
|
|
86 15F+2 0.00001 0.00001 0.00001 0.00000
|
|
87 15F-2 0.00001 0.00001 0.00001 0.00000
|
|
88 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
89 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 16F 0 0.00072 0.00036 0.00036 0.00000
|
|
91 16F+1 0.00005 0.00003 0.00003 0.00000
|
|
92 16F-1 0.00005 0.00003 0.00003 0.00000
|
|
93 16F+2 -0.00001 0.00000 0.00000 0.00000
|
|
94 16F-2 -0.00001 0.00000 0.00000 0.00000
|
|
95 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
96 16F-3 -0.00001 0.00000 0.00000 0.00000
|
|
97 3 H 1S 0.26777 0.13388 0.13388 0.00000
|
|
98 2S 0.41952 0.20976 0.20976 0.00000
|
|
99 3S -0.04706 -0.02353 -0.02353 0.00000
|
|
100 4S -0.00185 -0.00092 -0.00092 0.00000
|
|
101 5PX 0.00101 0.00050 0.00050 0.00000
|
|
102 5PY 0.00675 0.00337 0.00337 0.00000
|
|
103 5PZ 0.00146 0.00073 0.00073 0.00000
|
|
104 6PX 0.00962 0.00481 0.00481 0.00000
|
|
105 6PY 0.00419 0.00210 0.00210 0.00000
|
|
106 6PZ 0.01040 0.00520 0.00520 0.00000
|
|
107 7PX 0.00226 0.00113 0.00113 0.00000
|
|
108 7PY 0.01122 0.00561 0.00561 0.00000
|
|
109 7PZ 0.00298 0.00149 0.00149 0.00000
|
|
110 8D 0 0.00039 0.00020 0.00020 0.00000
|
|
111 8D+1 0.00005 0.00003 0.00003 0.00000
|
|
112 8D-1 0.00070 0.00035 0.00035 0.00000
|
|
113 8D+2 0.00051 0.00025 0.00025 0.00000
|
|
114 8D-2 0.00068 0.00034 0.00034 0.00000
|
|
115 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
116 9D+1 0.00043 0.00021 0.00021 0.00000
|
|
117 9D-1 0.00165 0.00082 0.00082 0.00000
|
|
118 9D+2 -0.00099 -0.00050 -0.00050 0.00000
|
|
119 9D-2 0.00269 0.00135 0.00135 0.00000
|
|
120 4 H 1S 0.26777 0.13388 0.13388 0.00000
|
|
121 2S 0.41952 0.20976 0.20976 0.00000
|
|
122 3S -0.04706 -0.02353 -0.02353 0.00000
|
|
123 4S -0.00185 -0.00092 -0.00092 0.00000
|
|
124 5PX 0.00531 0.00266 0.00266 0.00000
|
|
125 5PY 0.00244 0.00122 0.00122 0.00000
|
|
126 5PZ 0.00146 0.00073 0.00073 0.00000
|
|
127 6PX 0.00555 0.00277 0.00277 0.00000
|
|
128 6PY 0.00826 0.00413 0.00413 0.00000
|
|
129 6PZ 0.01040 0.00520 0.00520 0.00000
|
|
130 7PX 0.00898 0.00449 0.00449 0.00000
|
|
131 7PY 0.00450 0.00225 0.00225 0.00000
|
|
132 7PZ 0.00298 0.00149 0.00149 0.00000
|
|
133 8D 0 0.00039 0.00020 0.00020 0.00000
|
|
134 8D+1 0.00054 0.00027 0.00027 0.00000
|
|
135 8D-1 0.00022 0.00011 0.00011 0.00000
|
|
136 8D+2 0.00063 0.00032 0.00032 0.00000
|
|
137 8D-2 0.00055 0.00027 0.00027 0.00000
|
|
138 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
139 9D+1 0.00134 0.00067 0.00067 0.00000
|
|
140 9D-1 0.00073 0.00037 0.00037 0.00000
|
|
141 9D+2 0.00177 0.00089 0.00089 0.00000
|
|
142 9D-2 -0.00007 -0.00004 -0.00004 0.00000
|
|
143 5 H 1S 0.26777 0.13388 0.13388 0.00000
|
|
144 2S 0.41952 0.20976 0.20976 0.00000
|
|
145 3S -0.04706 -0.02353 -0.02353 0.00000
|
|
146 4S -0.00185 -0.00092 -0.00092 0.00000
|
|
147 5PX 0.00531 0.00266 0.00266 0.00000
|
|
148 5PY 0.00244 0.00122 0.00122 0.00000
|
|
149 5PZ 0.00146 0.00073 0.00073 0.00000
|
|
150 6PX 0.00555 0.00277 0.00277 0.00000
|
|
151 6PY 0.00826 0.00413 0.00413 0.00000
|
|
152 6PZ 0.01040 0.00520 0.00520 0.00000
|
|
153 7PX 0.00898 0.00449 0.00449 0.00000
|
|
154 7PY 0.00450 0.00225 0.00225 0.00000
|
|
155 7PZ 0.00298 0.00149 0.00149 0.00000
|
|
156 8D 0 0.00039 0.00020 0.00020 0.00000
|
|
157 8D+1 0.00054 0.00027 0.00027 0.00000
|
|
158 8D-1 0.00022 0.00011 0.00011 0.00000
|
|
159 8D+2 0.00063 0.00032 0.00032 0.00000
|
|
160 8D-2 0.00055 0.00027 0.00027 0.00000
|
|
161 9D 0 0.00062 0.00031 0.00031 0.00000
|
|
162 9D+1 0.00134 0.00067 0.00067 0.00000
|
|
163 9D-1 0.00073 0.00037 0.00037 0.00000
|
|
164 9D+2 0.00177 0.00089 0.00089 0.00000
|
|
165 9D-2 -0.00007 -0.00004 -0.00004 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 C 5.359541 0.130866 0.392548 0.392548 0.392548
|
|
2 Cl 0.130866 17.141294 -0.008402 -0.008402 -0.008402
|
|
3 H 0.392548 -0.008402 0.289547 0.010652 0.010652
|
|
4 H 0.392548 -0.008402 0.010652 0.289547 0.010652
|
|
5 H 0.392548 -0.008402 0.010652 0.010652 0.289547
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.668052 0.000000
|
|
2 Cl -0.246953 0.000000
|
|
3 H 0.305002 0.000000
|
|
4 H 0.305002 0.000000
|
|
5 H 0.305002 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.246953 0.000000
|
|
2 Cl -0.246953 0.000000
|
|
Electronic spatial extent (au): <R**2>= 132.4883
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.1810 Tot= 2.1810
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -20.0212 YY= -20.0212 ZZ= -18.2151
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.6021 YY= -0.6021 ZZ= 1.2041
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.8396 ZZZ= 1.5651 XYY= 0.0000
|
|
XXY= -0.8396 XXZ= -1.1972 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.1972 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -28.7278 YYYY= -28.7278 ZZZZ= -118.1071 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2696 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.5759 XXZZ= -24.5458 YYZZ= -24.5458
|
|
XXYZ= 1.2696 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.099276396429D+01 E-N=-1.288500282180D+03 KE= 4.990297819462D+02
|
|
Symmetry A' KE= 4.512439511262D+02
|
|
Symmetry A" KE= 4.778583082006D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -104.826349 137.134743
|
|
2 (A1)--O -11.293879 16.023757
|
|
3 (A1)--O -10.550361 21.788938
|
|
4 (A1)--O -8.017231 20.616039
|
|
5 (E)--O -8.015407 20.656141
|
|
6 (E)--O -8.015407 20.656141
|
|
7 (A1)--O -1.123610 2.402126
|
|
8 (A1)--O -0.915761 1.846526
|
|
9 (E)--O -0.616983 1.064976
|
|
10 (E)--O -0.616983 1.064976
|
|
11 (A1)--O -0.542142 1.916932
|
|
12 (E)--O -0.436000 2.171798
|
|
13 (E)--O -0.436000 2.171798
|
|
14 (A1)--V 0.028046 0.080596
|
|
15 (E)--V 0.046155 0.063347
|
|
16 (E)--V 0.046155 0.063347
|
|
17 (A1)--V 0.065227 0.154775
|
|
18 (A1)--V 0.115861 0.167245
|
|
19 (E)--V 0.126478 0.158226
|
|
20 (E)--V 0.126478 0.158226
|
|
21 (A1)--V 0.133104 0.385244
|
|
22 (E)--V 0.140357 0.232214
|
|
23 (E)--V 0.140357 0.232214
|
|
24 (A1)--V 0.198872 1.129167
|
|
25 (E)--V 0.206986 0.370800
|
|
26 (E)--V 0.206986 0.370800
|
|
27 (A1)--V 0.263001 0.709391
|
|
28 (E)--V 0.275849 0.369990
|
|
29 (E)--V 0.275849 0.369990
|
|
30 (A1)--V 0.305981 0.703062
|
|
31 (E)--V 0.331691 0.460778
|
|
32 (E)--V 0.331691 0.460778
|
|
33 (A2)--V 0.343148 0.360931
|
|
34 (A1)--V 0.343476 0.491047
|
|
35 (E)--V 0.354724 0.468397
|
|
36 (E)--V 0.354724 0.468397
|
|
37 (A1)--V 0.390874 0.667915
|
|
38 (A1)--V 0.422413 0.709391
|
|
39 (E)--V 0.437299 0.727721
|
|
40 (E)--V 0.437299 0.727721
|
|
41 (E)--V 0.452695 0.688518
|
|
42 (E)--V 0.452695 0.688518
|
|
43 (E)--V 0.493534 0.742747
|
|
44 (E)--V 0.493534 0.742747
|
|
45 (E)--V 0.507903 0.666910
|
|
46 (E)--V 0.507903 0.666910
|
|
47 (A1)--V 0.511265 1.040938
|
|
48 (E)--V 0.661674 1.325049
|
|
49 (E)--V 0.661674 1.325049
|
|
50 (A1)--V 0.712256 1.501669
|
|
51 (A1)--V 0.740804 1.449436
|
|
52 (E)--V 0.781427 1.098768
|
|
53 (E)--V 0.781427 1.098768
|
|
54 (A1)--V 0.798831 1.446520
|
|
55 (E)--V 0.861807 1.361644
|
|
56 (E)--V 0.861807 1.361644
|
|
57 (A2)--V 0.868514 0.955415
|
|
58 (E)--V 0.893971 1.280159
|
|
59 (E)--V 0.893971 1.280159
|
|
60 (E)--V 0.933332 1.508375
|
|
61 (E)--V 0.933332 1.508375
|
|
62 (A1)--V 0.949633 1.280976
|
|
63 (E)--V 0.960797 1.258154
|
|
64 (E)--V 0.960797 1.258154
|
|
65 (A1)--V 0.982676 1.488966
|
|
66 (A2)--V 1.021702 1.085725
|
|
67 (E)--V 1.027443 1.334939
|
|
68 (E)--V 1.027443 1.334939
|
|
69 (A1)--V 1.053313 1.250211
|
|
70 (E)--V 1.094280 1.409211
|
|
71 (E)--V 1.094280 1.409211
|
|
72 (A1)--V 1.099702 2.057853
|
|
73 (E)--V 1.125507 1.276861
|
|
74 (E)--V 1.125507 1.276861
|
|
75 (A1)--V 1.150925 1.318251
|
|
76 (E)--V 1.166685 1.266746
|
|
77 (E)--V 1.166685 1.266746
|
|
78 (E)--V 1.271201 1.560785
|
|
79 (E)--V 1.271201 1.560785
|
|
80 (A2)--V 1.285869 1.384019
|
|
81 (A1)--V 1.382689 1.713642
|
|
82 (E)--V 1.406689 1.572232
|
|
83 (E)--V 1.406689 1.572232
|
|
84 (A1)--V 1.493194 2.174294
|
|
85 (A1)--V 1.569413 2.215909
|
|
86 (E)--V 1.580932 2.133349
|
|
87 (E)--V 1.580932 2.133349
|
|
88 (A2)--V 1.623746 1.790818
|
|
89 (A1)--V 1.660628 2.234599
|
|
90 (E)--V 1.668276 2.210045
|
|
91 (E)--V 1.668276 2.210045
|
|
92 (E)--V 1.700839 1.959796
|
|
93 (E)--V 1.700839 1.959796
|
|
94 (A1)--V 1.750165 2.335203
|
|
95 (E)--V 1.818491 2.173569
|
|
96 (E)--V 1.818491 2.173569
|
|
97 (E)--V 1.929985 2.440858
|
|
98 (E)--V 1.929985 2.440858
|
|
99 (A1)--V 1.932882 4.007153
|
|
100 (A2)--V 1.965663 2.109293
|
|
101 (E)--V 2.042373 2.497350
|
|
102 (E)--V 2.042373 2.497350
|
|
103 (A1)--V 2.181473 2.941532
|
|
104 (E)--V 2.187505 2.513317
|
|
105 (E)--V 2.187505 2.513317
|
|
106 (A1)--V 2.483023 4.617973
|
|
107 (E)--V 2.623863 4.341598
|
|
108 (E)--V 2.623863 4.341598
|
|
109 (E)--V 2.682339 5.458024
|
|
110 (E)--V 2.682339 5.458024
|
|
111 (A1)--V 2.698182 4.618995
|
|
112 (E)--V 2.919383 6.930395
|
|
113 (E)--V 2.919383 6.930395
|
|
114 (A1)--V 2.976262 4.007124
|
|
115 (A1)--V 3.035063 6.906386
|
|
116 (A2)--V 3.103880 3.934757
|
|
117 (A1)--V 3.136504 4.243396
|
|
118 (E)--V 3.138375 3.960282
|
|
119 (E)--V 3.138375 3.960282
|
|
120 (A1)--V 3.178494 4.429959
|
|
121 (E)--V 3.243794 4.252037
|
|
122 (E)--V 3.243794 4.252037
|
|
123 (E)--V 3.341331 4.559477
|
|
124 (E)--V 3.341331 4.559477
|
|
125 (E)--V 3.548564 4.587413
|
|
126 (E)--V 3.548564 4.587413
|
|
127 (A2)--V 3.554369 4.072275
|
|
128 (A1)--V 3.560241 4.900151
|
|
129 (E)--V 3.588362 4.729624
|
|
130 (E)--V 3.588362 4.729624
|
|
131 (E)--V 3.781324 4.519632
|
|
132 (E)--V 3.781324 4.519632
|
|
133 (E)--V 3.910461 5.335058
|
|
134 (E)--V 3.910461 5.335058
|
|
135 (A2)--V 4.023060 4.356677
|
|
136 (A1)--V 4.070769 5.275998
|
|
137 (E)--V 4.070786 5.252314
|
|
138 (E)--V 4.070786 5.252314
|
|
139 (A1)--V 4.138286 5.261925
|
|
140 (E)--V 4.185409 4.816054
|
|
141 (E)--V 4.185409 4.816054
|
|
142 (E)--V 4.448523 4.879087
|
|
143 (E)--V 4.448523 4.879087
|
|
144 (A1)--V 4.481541 5.162573
|
|
145 (E)--V 4.735732 5.541419
|
|
146 (E)--V 4.735732 5.541419
|
|
147 (A1)--V 4.752427 7.847121
|
|
148 (A1)--V 4.846768 5.742862
|
|
149 (A2)--V 4.865733 5.242319
|
|
150 (E)--V 4.966775 5.459049
|
|
151 (E)--V 4.966775 5.459049
|
|
152 (E)--V 5.167177 5.928587
|
|
153 (E)--V 5.167177 5.928587
|
|
154 (A1)--V 5.187554 6.162852
|
|
155 (E)--V 5.490367 6.089995
|
|
156 (E)--V 5.490367 6.089995
|
|
157 (A1)--V 5.541740 7.546844
|
|
158 (A2)--V 5.645062 6.238605
|
|
159 (A1)--V 5.935183 7.364814
|
|
160 (E)--V 6.019669 6.957471
|
|
161 (E)--V 6.019669 6.957471
|
|
162 (E)--V 6.588425 7.583639
|
|
163 (E)--V 6.588425 7.583639
|
|
164 (A1)--V 7.468771 16.042667
|
|
165 (A1)--V 16.760460 39.415375
|
|
Total kinetic energy from orbitals= 4.990297819462D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 22:44:28 2019, MaxMem= 13421772800 cpu: 9.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H3Cl1\LOOS\04-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.798
|
|
85648\H,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.
|
|
,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\Sta
|
|
te=1-A1\HF=-499.1486005\MP2=-499.5290645\MP3=-499.5589173\PUHF=-499.14
|
|
86005\PMP2-0=-499.5290645\MP4SDQ=-499.5595744\CCSD=-499.5590181\CCSD(T
|
|
)=-499.5754264\RMSD=2.058e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@
|
|
|
|
|
|
DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS,
|
|
AND THESE ENDS ARE VERY CLOSE TOGETHER.
|
|
KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960)
|
|
Job cpu time: 0 days 7 hours 9 minutes 12.5 seconds.
|
|
File lengths (MBytes): RWF= 966 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 22:44:28 2019.
|