18789 lines
1.3 MiB
18789 lines
1.3 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=N2H4.inp
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Output=N2H4.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130261.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
|
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130262.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
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Gaussian, Inc. All Rights Reserved.
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|
|
|
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.
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|
|
|
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.
|
|
|
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The following legend is applicable only to US Government
|
|
contracts under FAR:
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|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
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Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
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|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
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|
|
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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|
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
|
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competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
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Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
|
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-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;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 1.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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N
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N 1 AA
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H 1 AH4 2 H4AA
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H 1 AH5 2 H5AA 3 H4AH5 1
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H 2 AH4 1 H4AA 3 H4AAH7 0
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H 2 AH5 1 H5AA 5 H4AH5 1
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Variables:
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AA 1.43688
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AH4 1.01893
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AH5 1.01495
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H4AA 111.61362
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H5AA 106.79854
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H4AH5 106.6473
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H4AAH7 27.66512
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|
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NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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|
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Atom 1 2 3 4 5 6
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IAtWgt= 14 14 1 1 1 1
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AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 2 2 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 08:00:17 2019, MaxMem= 13421772800 cpu: 1.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.000000 0.000000
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2 7 0 0.000000 0.000000 1.436877
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3 1 0 0.947289 0.000000 -0.375319
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4 1 0 -0.428970 0.871819 -0.293328
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5 1 0 0.838991 0.439829 1.812196
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6 1 0 0.024859 -0.971321 1.730205
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 N 0.000000
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2 N 1.436877 0.000000
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3 H 1.018931 2.044849 0.000000
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4 H 1.014950 1.984362 1.631220 0.000000
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5 H 2.044849 1.018931 2.233920 2.495510 0.000000
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6 H 1.984362 1.014950 2.495510 2.774493 1.631220
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6
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6 H 0.000000
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Stoichiometry H4N2
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Framework group C2[X(H4N2)]
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Deg. of freedom 7
|
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Full point group C2 NOp 2
|
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Largest Abelian subgroup C2 NOp 2
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 7 0 0.000000 0.718439 -0.079081
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2 7 0 0.000000 -0.718439 -0.079081
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3 1 0 0.226483 1.093757 0.840735
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4 1 0 -0.949095 1.011767 -0.287171
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|
5 1 0 -0.226483 -1.093757 0.840735
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6 1 0 0.949095 -1.011767 -0.287171
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---------------------------------------------------------------------
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Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954
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Leave Link 202 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
|
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
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Ernie: 6 primitive shells out of 104 were deleted.
|
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AO basis set (Overlap normalization):
|
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Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602
|
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0.1142000000D+05 0.5345638595D-03
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0.1712000000D+04 0.4134356596D-02
|
|
0.3893000000D+03 0.2123353578D-01
|
|
0.1100000000D+03 0.8250062241D-01
|
|
0.3557000000D+02 0.2381388709D+00
|
|
0.1254000000D+02 0.4425515469D+00
|
|
0.4644000000D+01 0.3537574220D+00
|
|
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602
|
|
0.3893000000D+03 -0.4898673501D-04
|
|
0.1100000000D+03 -0.1195273230D-02
|
|
0.3557000000D+02 -0.1034907144D-01
|
|
0.1254000000D+02 -0.6486801896D-01
|
|
0.4644000000D+01 -0.1715524774D+00
|
|
0.5118000000D+00 0.1072895678D+01
|
|
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602
|
|
0.1293000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602
|
|
0.1787000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 1.357652065013 -0.149440791602
|
|
0.5760000000D-01 0.1000000000D+01
|
|
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 1.357652065013 -0.149440791602
|
|
0.2663000000D+02 0.3980721230D-01
|
|
0.5948000000D+01 0.2490026605D+00
|
|
0.1742000000D+01 0.8104797267D+00
|
|
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 1.357652065013 -0.149440791602
|
|
0.5550000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 1.357652065013 -0.149440791602
|
|
0.1725000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 1.357652065013 -0.149440791602
|
|
0.4910000000D-01 0.1000000000D+01
|
|
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 1.357652065013 -0.149440791602
|
|
0.1654000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 1.357652065013 -0.149440791602
|
|
0.4690000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 1.357652065013 -0.149440791602
|
|
0.1510000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 1.357652065013 -0.149440791602
|
|
0.1093000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 1.357652065013 -0.149440791602
|
|
0.3640000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 15 S 7 bf 47 - 47 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.1142000000D+05 0.5345638595D-03
|
|
0.1712000000D+04 0.4134356596D-02
|
|
0.3893000000D+03 0.2123353578D-01
|
|
0.1100000000D+03 0.8250062241D-01
|
|
0.3557000000D+02 0.2381388709D+00
|
|
0.1254000000D+02 0.4425515469D+00
|
|
0.4644000000D+01 0.3537574220D+00
|
|
Atom N2 Shell 16 S 6 bf 48 - 48 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.3893000000D+03 -0.4898673501D-04
|
|
0.1100000000D+03 -0.1195273230D-02
|
|
0.3557000000D+02 -0.1034907144D-01
|
|
0.1254000000D+02 -0.6486801896D-01
|
|
0.4644000000D+01 -0.1715524774D+00
|
|
0.5118000000D+00 0.1072895678D+01
|
|
Atom N2 Shell 17 S 1 bf 49 - 49 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.1293000000D+01 0.1000000000D+01
|
|
Atom N2 Shell 18 S 1 bf 50 - 50 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.1787000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 19 S 1 bf 51 - 51 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.5760000000D-01 0.1000000000D+01
|
|
Atom N2 Shell 20 P 3 bf 52 - 54 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.2663000000D+02 0.3980721230D-01
|
|
0.5948000000D+01 0.2490026605D+00
|
|
0.1742000000D+01 0.8104797267D+00
|
|
Atom N2 Shell 21 P 1 bf 55 - 57 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.5550000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 22 P 1 bf 58 - 60 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.1725000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 23 P 1 bf 61 - 63 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.4910000000D-01 0.1000000000D+01
|
|
Atom N2 Shell 24 D 1 bf 64 - 68 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.1654000000D+01 0.1000000000D+01
|
|
Atom N2 Shell 25 D 1 bf 69 - 73 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.4690000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 26 D 1 bf 74 - 78 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.1510000000D+00 0.1000000000D+01
|
|
Atom N2 Shell 27 F 1 bf 79 - 85 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.1093000000D+01 0.1000000000D+01
|
|
Atom N2 Shell 28 F 1 bf 86 - 92 0.000000000000 -1.357652065013 -0.149440791602
|
|
0.3640000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 29 S 3 bf 93 - 93 0.427990445146 2.066901491959 1.588759742658
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H3 Shell 30 S 1 bf 94 - 94 0.427990445146 2.066901491959 1.588759742658
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 31 S 1 bf 95 - 95 0.427990445146 2.066901491959 1.588759742658
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 32 S 1 bf 96 - 96 0.427990445146 2.066901491959 1.588759742658
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 33 P 1 bf 97 - 99 0.427990445146 2.066901491959 1.588759742658
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 34 P 1 bf 100 - 102 0.427990445146 2.066901491959 1.588759742658
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 35 P 1 bf 103 - 105 0.427990445146 2.066901491959 1.588759742658
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 36 D 1 bf 106 - 110 0.427990445146 2.066901491959 1.588759742658
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 37 D 1 bf 111 - 115 0.427990445146 2.066901491959 1.588759742658
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 38 S 3 bf 116 - 116 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H4 Shell 39 S 1 bf 117 - 117 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 40 S 1 bf 118 - 118 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 41 S 1 bf 119 - 119 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 42 P 1 bf 120 - 122 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 43 P 1 bf 123 - 125 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 44 P 1 bf 126 - 128 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 45 D 1 bf 129 - 133 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 46 D 1 bf 134 - 138 -1.793529597451 1.911962076662 -0.542674201445
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 47 S 3 bf 139 - 139 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H5 Shell 48 S 1 bf 140 - 140 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 49 S 1 bf 141 - 141 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 50 S 1 bf 142 - 142 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 51 P 1 bf 143 - 145 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 52 P 1 bf 146 - 148 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 53 P 1 bf 149 - 151 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 54 D 1 bf 152 - 156 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 55 D 1 bf 157 - 161 -0.427990445146 -2.066901491959 1.588759742658
|
|
0.2470000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 56 S 3 bf 162 - 162 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.3387000000D+02 0.2549486323D-01
|
|
0.5095000000D+01 0.1903627659D+00
|
|
0.1159000000D+01 0.8521620222D+00
|
|
Atom H6 Shell 57 S 1 bf 163 - 163 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.3258000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 58 S 1 bf 164 - 164 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.1027000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 59 S 1 bf 165 - 165 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.2526000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 60 P 1 bf 166 - 168 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.1407000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 61 P 1 bf 169 - 171 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.3880000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 62 P 1 bf 172 - 174 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.1020000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 63 D 1 bf 175 - 179 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.1057000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 64 D 1 bf 180 - 184 1.793529597451 -1.911962076662 -0.542674201445
|
|
0.2470000000D+00 0.1000000000D+01
|
|
There are 105 symmetry adapted cartesian basis functions of A symmetry.
|
|
There are 105 symmetry adapted cartesian basis functions of B symmetry.
|
|
There are 92 symmetry adapted basis functions of A symmetry.
|
|
There are 92 symmetry adapted basis functions of B symmetry.
|
|
184 basis functions, 252 primitive gaussians, 210 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 41.4730057452 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.9
|
|
(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= 184 RedAO= T EigKep= 5.67D-05 NBF= 92 92
|
|
NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 92 92
|
|
Leave Link 302 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 4.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 0.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 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= -111.403380866409
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B)
|
|
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
|
|
(A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
|
|
(A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A)
|
|
(B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A)
|
|
(B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B)
|
|
(A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
|
|
(A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B)
|
|
(B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (B) (A)
|
|
The electronic state of the initial guess is 1-A.
|
|
Leave Link 401 at Fri Apr 5 08:00:18 2019, MaxMem= 13421772800 cpu: 7.2
|
|
(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=217485352.
|
|
IVT= 157662 IEndB= 157662 NGot= 13421772800 MDV= 13276718359
|
|
LenX= 13276718359 LenY= 13276673818
|
|
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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -111.114052456885
|
|
DIIS: error= 4.12D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -111.114052456885 IErMin= 1 ErrMin= 4.12D-02
|
|
ErrMax= 4.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-01 BMatP= 2.60D-01
|
|
IDIUse=3 WtCom= 5.88D-01 WtEn= 4.12D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.409 Goal= None Shift= 0.000
|
|
GapD= 0.409 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.82D-03 MaxDP=7.23D-02 OVMax= 1.04D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -111.199793809674 Delta-E= -0.085741352789 Rises=F Damp=F
|
|
DIIS: error= 1.71D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -111.199793809674 IErMin= 2 ErrMin= 1.71D-02
|
|
ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-02 BMatP= 2.60D-01
|
|
IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01
|
|
Coeff-Com: 0.201D+00 0.799D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.167D+00 0.833D+00
|
|
Gap= 0.474 Goal= None Shift= 0.000
|
|
RMSDP=7.91D-04 MaxDP=2.32D-02 DE=-8.57D-02 OVMax= 5.29D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -111.224132317639 Delta-E= -0.024338507965 Rises=F Damp=F
|
|
DIIS: error= 4.60D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -111.224132317639 IErMin= 3 ErrMin= 4.60D-03
|
|
ErrMax= 4.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-03 BMatP= 3.55D-02
|
|
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.60D-02
|
|
Coeff-Com: -0.250D-01 0.212D+00 0.813D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.239D-01 0.202D+00 0.821D+00
|
|
Gap= 0.441 Goal= None Shift= 0.000
|
|
RMSDP=1.75D-04 MaxDP=3.84D-03 DE=-2.43D-02 OVMax= 1.29D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -111.226928203074 Delta-E= -0.002795885435 Rises=F Damp=F
|
|
DIIS: error= 4.97D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -111.226928203074 IErMin= 4 ErrMin= 4.97D-04
|
|
ErrMax= 4.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 3.53D-03
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.97D-03
|
|
Coeff-Com: -0.909D-03-0.205D-01-0.287D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.904D-03-0.204D-01-0.286D-01 0.105D+01
|
|
Gap= 0.442 Goal= None Shift= 0.000
|
|
RMSDP=3.21D-05 MaxDP=1.20D-03 DE=-2.80D-03 OVMax= 1.87D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -111.226963132800 Delta-E= -0.000034929726 Rises=F Damp=F
|
|
DIIS: error= 1.33D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -111.226963132800 IErMin= 5 ErrMin= 1.33D-04
|
|
ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.91D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03
|
|
Coeff-Com: 0.179D-02-0.114D-01-0.519D-01-0.215D+00 0.128D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.179D-02-0.114D-01-0.518D-01-0.215D+00 0.128D+01
|
|
Gap= 0.442 Goal= None Shift= 0.000
|
|
RMSDP=1.71D-05 MaxDP=7.44D-04 DE=-3.49D-05 OVMax= 1.03D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -111.226967953127 Delta-E= -0.000004820327 Rises=F Damp=F
|
|
DIIS: error= 2.24D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -111.226967953127 IErMin= 6 ErrMin= 2.24D-05
|
|
ErrMax= 2.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-08 BMatP= 1.73D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.362D-03 0.309D-02 0.132D-01 0.192D-01-0.316D+00 0.128D+01
|
|
Coeff: -0.362D-03 0.309D-02 0.132D-01 0.192D-01-0.316D+00 0.128D+01
|
|
Gap= 0.443 Goal= None Shift= 0.000
|
|
RMSDP=3.66D-06 MaxDP=1.90D-04 DE=-4.82D-06 OVMax= 2.42D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -111.226968104628 Delta-E= -0.000000151501 Rises=F Damp=F
|
|
DIIS: error= 4.07D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -111.226968104628 IErMin= 7 ErrMin= 4.07D-06
|
|
ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 4.52D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.192D-04 0.373D-04-0.173D-03 0.353D-02 0.999D-02-0.220D+00
|
|
Coeff-Com: 0.121D+01
|
|
Coeff: -0.192D-04 0.373D-04-0.173D-03 0.353D-02 0.999D-02-0.220D+00
|
|
Coeff: 0.121D+01
|
|
Gap= 0.443 Goal= None Shift= 0.000
|
|
RMSDP=5.36D-07 MaxDP=2.46D-05 DE=-1.52D-07 OVMax= 4.45D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -111.226968110141 Delta-E= -0.000000005512 Rises=F Damp=F
|
|
DIIS: error= 1.14D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -111.226968110141 IErMin= 8 ErrMin= 1.14D-06
|
|
ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.90D-11 BMatP= 1.77D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.145D-04-0.114D-03-0.533D-03-0.191D-02 0.153D-01-0.546D-01
|
|
Coeff-Com: -0.545D-01 0.110D+01
|
|
Coeff: 0.145D-04-0.114D-03-0.533D-03-0.191D-02 0.153D-01-0.546D-01
|
|
Coeff: -0.545D-01 0.110D+01
|
|
Gap= 0.443 Goal= None Shift= 0.000
|
|
RMSDP=1.12D-07 MaxDP=5.10D-06 DE=-5.51D-09 OVMax= 1.14D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -111.226968110396 Delta-E= -0.000000000255 Rises=F Damp=F
|
|
DIIS: error= 3.81D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -111.226968110396 IErMin= 9 ErrMin= 3.81D-07
|
|
ErrMax= 3.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-12 BMatP= 8.90D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.168D-05 0.213D-04 0.118D-03-0.650D-04-0.255D-02 0.211D-01
|
|
Coeff-Com: -0.463D-01-0.239D+00 0.127D+01
|
|
Coeff: -0.168D-05 0.213D-04 0.118D-03-0.650D-04-0.255D-02 0.211D-01
|
|
Coeff: -0.463D-01-0.239D+00 0.127D+01
|
|
Gap= 0.443 Goal= None Shift= 0.000
|
|
RMSDP=2.34D-08 MaxDP=8.59D-07 DE=-2.55D-10 OVMax= 3.16D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -111.226968110412 Delta-E= -0.000000000016 Rises=F Damp=F
|
|
DIIS: error= 9.46D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -111.226968110412 IErMin=10 ErrMin= 9.46D-08
|
|
ErrMax= 9.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 4.87D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.163D-06-0.451D-05-0.295D-04 0.810D-04 0.522D-03-0.643D-02
|
|
Coeff-Com: 0.219D-01 0.411D-01-0.462D+00 0.141D+01
|
|
Coeff: 0.163D-06-0.451D-05-0.295D-04 0.810D-04 0.522D-03-0.643D-02
|
|
Coeff: 0.219D-01 0.411D-01-0.462D+00 0.141D+01
|
|
Gap= 0.443 Goal= None Shift= 0.000
|
|
RMSDP=7.92D-09 MaxDP=3.10D-07 DE=-1.63D-11 OVMax= 8.50D-07
|
|
|
|
SCF Done: E(ROHF) = -111.226968110 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.79D-08 -V/T= 2.0020
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.110052764383D+02 PE=-3.440341549679D+02 EE= 8.032890467394D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 08:00:22 2019, MaxMem= 13421772800 cpu: 77.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.81D-04
|
|
Largest core mixing into a valence orbital is 3.10D-05
|
|
Largest valence mixing into a core orbital is 1.81D-04
|
|
Largest core mixing into a valence orbital is 3.10D-05
|
|
Range of M.O.s used for correlation: 3 184
|
|
NBasis= 184 NAE= 9 NBE= 9 NFC= 2 NFV= 0
|
|
NROrb= 182 NOA= 7 NOB= 7 NVA= 175 NVB= 175
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.26161428D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.26161428D+02
|
|
|
|
Singles contribution to E2= -0.2256830170D-13
|
|
Leave Link 801 at Fri Apr 5 08:00:22 2019, MaxMem= 13421772800 cpu: 17.2
|
|
(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= 13420678538
|
|
LASXX= 10248649 LTotXX= 10248649 LenRXX= 20681890
|
|
LTotAB= 10433241 MaxLAS= 14752920 LenRXY= 0
|
|
NonZer= 30930539 LenScr= 46858240 LnRSAI= 14752920
|
|
LnScr1= 22544384 LExtra= 0 Total= 104837434
|
|
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= 13420678538
|
|
LASXX= 10248649 LTotXX= 10248649 LenRXX= 19896881
|
|
LTotAB= 9648232 MaxLAS= 14752920 LenRXY= 0
|
|
NonZer= 30145530 LenScr= 45613056 LnRSAI= 14752920
|
|
LnScr1= 22544384 LExtra= 0 Total= 102807241
|
|
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 = 0.1540866751D-01 E2= -0.5238461231D-01
|
|
alpha-beta T2 = 0.9403012651D-01 E2= -0.3449523028D+00
|
|
beta-beta T2 = 0.1540866751D-01 E2= -0.5238461231D-01
|
|
ANorm= 0.1060588262D+01
|
|
E2 = -0.4497215274D+00 EUMP2 = -0.11167668963781D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11122696811D+03 E(PMP2)= -0.11167668964D+03
|
|
Leave Link 804 at Fri Apr 5 08:00:28 2019, MaxMem= 13421772800 cpu: 142.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=217329364.
|
|
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= 17020 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)= 0.24611185D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.3942538D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4402445953
|
|
E3= -0.14930248D-01 EROMP3= -0.11169161989D+03
|
|
E4(SDQ)= -0.23511435D-02 ROMP4(SDQ)= -0.11169397103D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.44004059 E(Corr)= -111.66700870
|
|
NORM(A)= 0.10575992D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.4917489D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4433329129
|
|
DE(Corr)= -0.45472082 E(CORR)= -111.68168893 Delta=-1.47D-02
|
|
NORM(A)= 0.10583998D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.7109515D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4552973944
|
|
DE(Corr)= -0.45679150 E(CORR)= -111.68375961 Delta=-2.07D-03
|
|
NORM(A)= 0.10627227D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.0075176D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4691653674
|
|
DE(Corr)= -0.46127365 E(CORR)= -111.68824176 Delta=-4.48D-03
|
|
NORM(A)= 0.10698445D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.8002076D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4665301739
|
|
DE(Corr)= -0.46777923 E(CORR)= -111.69474734 Delta=-6.51D-03
|
|
NORM(A)= 0.10685120D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.1333066D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4666128146
|
|
DE(Corr)= -0.46655853 E(CORR)= -111.69352664 Delta= 1.22D-03
|
|
NORM(A)= 0.10685892D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.3952129D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4666033778
|
|
DE(Corr)= -0.46660433 E(CORR)= -111.69357244 Delta=-4.58D-05
|
|
NORM(A)= 0.10685972D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 6.8886807D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4666055925
|
|
DE(Corr)= -0.46660841 E(CORR)= -111.69357652 Delta=-4.07D-06
|
|
NORM(A)= 0.10685984D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.8023197D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4666056908
|
|
DE(Corr)= -0.46660458 E(CORR)= -111.69357269 Delta= 3.83D-06
|
|
NORM(A)= 0.10685998D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.2723015D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4666042044
|
|
DE(Corr)= -0.46660536 E(CORR)= -111.69357347 Delta=-7.83D-07
|
|
NORM(A)= 0.10685990D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.6096969D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4666050595
|
|
DE(Corr)= -0.46660497 E(CORR)= -111.69357308 Delta= 3.88D-07
|
|
NORM(A)= 0.10685993D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.7615074D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4666050579
|
|
DE(Corr)= -0.46660505 E(CORR)= -111.69357316 Delta=-7.88D-08
|
|
NORM(A)= 0.10685994D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.0879152D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4666051648
|
|
DE(Corr)= -0.46660514 E(CORR)= -111.69357325 Delta=-8.49D-08
|
|
NORM(A)= 0.10685995D+01
|
|
CI/CC converged in 13 iterations to DelEn=-8.49D-08 Conv= 1.00D-07 ErrA1= 9.09D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.19D-02
|
|
Time for triples= 31659.84 seconds.
|
|
T4(CCSD)= -0.18149196D-01
|
|
T5(CCSD)= 0.44192169D-03
|
|
CCSD(T)= -0.11171128052D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 08:27:08 2019, MaxMem= 13421772800 cpu: 37076.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A)
|
|
Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A)
|
|
(B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B)
|
|
(A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A)
|
|
(B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B)
|
|
(B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B)
|
|
(A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A)
|
|
(A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B)
|
|
(A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A)
|
|
(B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A)
|
|
(A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A)
|
|
(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
|
|
(B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A)
|
|
(B) (A) (B) (A) (B) (B) (A)
|
|
The electronic state is 1-A.
|
|
Alpha occ. eigenvalues -- -15.57259 -15.57214 -1.25493 -1.01023 -0.67481
|
|
Alpha occ. eigenvalues -- -0.66658 -0.60404 -0.41686 -0.41336
|
|
Alpha virt. eigenvalues -- 0.02918 0.04236 0.04865 0.05187 0.12881
|
|
Alpha virt. eigenvalues -- 0.13161 0.13691 0.14698 0.15578 0.17337
|
|
Alpha virt. eigenvalues -- 0.17374 0.20175 0.20999 0.24246 0.26953
|
|
Alpha virt. eigenvalues -- 0.29546 0.30085 0.30512 0.34727 0.35771
|
|
Alpha virt. eigenvalues -- 0.35840 0.36402 0.38231 0.38564 0.43521
|
|
Alpha virt. eigenvalues -- 0.44165 0.45868 0.46329 0.48730 0.48832
|
|
Alpha virt. eigenvalues -- 0.55538 0.56209 0.58026 0.62834 0.63575
|
|
Alpha virt. eigenvalues -- 0.65608 0.66696 0.68236 0.69554 0.81024
|
|
Alpha virt. eigenvalues -- 0.83071 0.85016 0.86353 0.86523 0.89331
|
|
Alpha virt. eigenvalues -- 0.91430 0.92647 0.92746 0.97228 1.00059
|
|
Alpha virt. eigenvalues -- 1.00251 1.02314 1.03762 1.04776 1.08538
|
|
Alpha virt. eigenvalues -- 1.08597 1.09190 1.10625 1.11903 1.15050
|
|
Alpha virt. eigenvalues -- 1.15071 1.19682 1.20278 1.22628 1.22696
|
|
Alpha virt. eigenvalues -- 1.28255 1.28328 1.32679 1.38319 1.42819
|
|
Alpha virt. eigenvalues -- 1.43934 1.44641 1.51313 1.55031 1.57359
|
|
Alpha virt. eigenvalues -- 1.71109 1.73763 1.74084 1.78848 1.81470
|
|
Alpha virt. eigenvalues -- 1.83643 1.87698 1.95625 1.97530 2.01975
|
|
Alpha virt. eigenvalues -- 2.03534 2.05539 2.06641 2.10324 2.12573
|
|
Alpha virt. eigenvalues -- 2.15642 2.17852 2.22356 2.25496 2.30102
|
|
Alpha virt. eigenvalues -- 2.36292 2.37897 2.40685 2.43580 2.45657
|
|
Alpha virt. eigenvalues -- 2.49150 2.51429 2.59842 2.68706 2.72423
|
|
Alpha virt. eigenvalues -- 2.77328 2.94752 3.50976 3.54219 3.75313
|
|
Alpha virt. eigenvalues -- 3.76513 3.82453 4.00069 4.06554 4.11114
|
|
Alpha virt. eigenvalues -- 4.12879 4.16788 4.18238 4.24469 4.25307
|
|
Alpha virt. eigenvalues -- 4.26839 4.29967 4.34405 4.34995 4.44104
|
|
Alpha virt. eigenvalues -- 4.45822 4.47253 4.51190 4.51687 4.56895
|
|
Alpha virt. eigenvalues -- 4.61499 4.63577 4.69964 4.72904 4.75802
|
|
Alpha virt. eigenvalues -- 4.82310 4.84634 4.88228 4.91447 4.94843
|
|
Alpha virt. eigenvalues -- 4.97186 4.98244 5.03872 5.14538 5.14646
|
|
Alpha virt. eigenvalues -- 5.17159 5.21568 5.29806 5.44148 5.54146
|
|
Alpha virt. eigenvalues -- 5.62492 5.68224 5.71751 5.76521 5.92761
|
|
Alpha virt. eigenvalues -- 5.93544 5.97937 5.99386 6.12162 6.14116
|
|
Alpha virt. eigenvalues -- 6.16200 6.16910 6.34924 6.37796 6.59453
|
|
Alpha virt. eigenvalues -- 6.73983 6.81739 6.96188 7.07433 7.17735
|
|
Alpha virt. eigenvalues -- 7.38725 7.74415 7.74855 16.53959 16.75826
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -15.57259 -15.57214 -1.25493 -1.01023 -0.67481
|
|
1 1 N 1S 0.69142 0.69143 -0.13747 -0.12653 0.01174
|
|
2 2S -0.00530 -0.00575 0.33449 0.31247 -0.03238
|
|
3 3S 0.02991 0.03025 0.08171 0.07919 -0.00775
|
|
4 4S 0.00162 -0.00720 0.15113 0.20745 -0.03844
|
|
5 5S 0.00099 -0.00373 0.00740 0.01414 -0.00711
|
|
6 6PX -0.00085 -0.00086 -0.01299 -0.03313 0.04458
|
|
7 6PY -0.00079 -0.00088 -0.03936 0.06043 0.08362
|
|
8 6PZ 0.00098 0.00099 0.01632 0.02479 0.16297
|
|
9 7PX 0.00037 0.00035 -0.02035 -0.04500 0.05051
|
|
10 7PY 0.00004 0.00242 -0.05530 0.07268 0.10473
|
|
11 7PZ -0.00048 -0.00057 0.02505 0.03476 0.20118
|
|
12 8PX 0.00065 0.00072 0.00965 -0.01181 0.02025
|
|
13 8PY -0.00076 0.00413 -0.01022 0.02972 0.04224
|
|
14 8PZ -0.00032 -0.00187 0.00097 0.00732 0.10304
|
|
15 9PX -0.00002 0.00003 0.00068 0.00047 0.00163
|
|
16 9PY -0.00026 0.00117 0.00175 0.00275 0.00051
|
|
17 9PZ 0.00005 0.00019 -0.00132 0.00025 0.00532
|
|
18 10D 0 -0.00002 0.00006 -0.00235 0.00270 0.00985
|
|
19 10D+1 0.00006 0.00011 0.00163 0.00227 0.00013
|
|
20 10D-1 0.00008 0.00006 0.00046 0.00265 0.00100
|
|
21 10D+2 -0.00002 0.00014 -0.00372 0.00546 0.00142
|
|
22 10D-2 -0.00003 -0.00006 -0.00075 -0.00129 0.00165
|
|
23 11D 0 0.00015 0.00067 -0.00545 0.00410 0.01973
|
|
24 11D+1 0.00012 -0.00022 0.00150 0.00320 -0.00006
|
|
25 11D-1 -0.00017 -0.00001 0.00089 0.00682 -0.00566
|
|
26 11D+2 0.00017 0.00127 -0.00987 0.00889 0.00668
|
|
27 11D-2 0.00010 0.00007 -0.00146 -0.00273 0.00168
|
|
28 12D 0 -0.00019 0.00022 -0.00108 -0.00051 0.00850
|
|
29 12D+1 0.00006 -0.00019 -0.00411 -0.00194 -0.00058
|
|
30 12D-1 -0.00036 0.00075 -0.00123 0.00084 0.00076
|
|
31 12D+2 -0.00021 0.00050 -0.00439 0.00072 0.00412
|
|
32 12D-2 -0.00061 0.00015 -0.00432 0.00011 0.00803
|
|
33 13F 0 0.00014 0.00012 0.00088 0.00083 -0.00172
|
|
34 13F+1 0.00014 0.00014 0.00125 0.00128 0.00115
|
|
35 13F-1 0.00008 0.00005 0.00316 0.00098 -0.00119
|
|
36 13F+2 -0.00005 -0.00008 -0.00089 -0.00080 -0.00178
|
|
37 13F-2 0.00010 0.00011 0.00042 0.00061 0.00006
|
|
38 13F+3 -0.00010 -0.00008 -0.00069 -0.00008 0.00028
|
|
39 13F-3 0.00009 0.00005 0.00383 0.00114 -0.00188
|
|
40 14F 0 -0.00007 -0.00019 -0.00091 0.00111 0.00135
|
|
41 14F+1 -0.00023 -0.00019 -0.00067 0.00074 -0.00075
|
|
42 14F-1 -0.00025 -0.00049 0.00071 0.00107 -0.00097
|
|
43 14F+2 -0.00007 0.00039 -0.00084 0.00027 -0.00049
|
|
44 14F-2 -0.00023 -0.00014 -0.00069 0.00097 -0.00090
|
|
45 14F+3 -0.00005 0.00022 0.00069 -0.00038 0.00005
|
|
46 14F-3 -0.00036 -0.00046 0.00032 0.00061 -0.00269
|
|
47 2 N 1S 0.69142 -0.69143 -0.13747 0.12653 0.01174
|
|
48 2S -0.00530 0.00575 0.33449 -0.31247 -0.03238
|
|
49 3S 0.02991 -0.03025 0.08171 -0.07919 -0.00775
|
|
50 4S 0.00162 0.00720 0.15113 -0.20745 -0.03844
|
|
51 5S 0.00099 0.00373 0.00740 -0.01414 -0.00711
|
|
52 6PX 0.00085 -0.00086 0.01299 -0.03313 -0.04458
|
|
53 6PY 0.00079 -0.00088 0.03936 0.06043 -0.08362
|
|
54 6PZ 0.00098 -0.00099 0.01632 -0.02479 0.16297
|
|
55 7PX -0.00037 0.00035 0.02035 -0.04500 -0.05051
|
|
56 7PY -0.00004 0.00242 0.05530 0.07268 -0.10473
|
|
57 7PZ -0.00048 0.00057 0.02505 -0.03476 0.20118
|
|
58 8PX -0.00065 0.00072 -0.00965 -0.01181 -0.02025
|
|
59 8PY 0.00076 0.00413 0.01022 0.02972 -0.04224
|
|
60 8PZ -0.00032 0.00187 0.00097 -0.00732 0.10304
|
|
61 9PX 0.00002 0.00003 -0.00068 0.00047 -0.00163
|
|
62 9PY 0.00026 0.00117 -0.00175 0.00275 -0.00051
|
|
63 9PZ 0.00005 -0.00019 -0.00132 -0.00025 0.00532
|
|
64 10D 0 -0.00002 -0.00006 -0.00235 -0.00270 0.00985
|
|
65 10D+1 -0.00006 0.00011 -0.00163 0.00227 -0.00013
|
|
66 10D-1 -0.00008 0.00006 -0.00046 0.00265 -0.00100
|
|
67 10D+2 -0.00002 -0.00014 -0.00372 -0.00546 0.00142
|
|
68 10D-2 -0.00003 0.00006 -0.00075 0.00129 0.00165
|
|
69 11D 0 0.00015 -0.00067 -0.00545 -0.00410 0.01973
|
|
70 11D+1 -0.00012 -0.00022 -0.00150 0.00320 0.00006
|
|
71 11D-1 0.00017 -0.00001 -0.00089 0.00682 0.00566
|
|
72 11D+2 0.00017 -0.00127 -0.00987 -0.00889 0.00668
|
|
73 11D-2 0.00010 -0.00007 -0.00146 0.00273 0.00168
|
|
74 12D 0 -0.00019 -0.00022 -0.00108 0.00051 0.00850
|
|
75 12D+1 -0.00006 -0.00019 0.00411 -0.00194 0.00058
|
|
76 12D-1 0.00036 0.00075 0.00123 0.00084 -0.00076
|
|
77 12D+2 -0.00021 -0.00050 -0.00439 -0.00072 0.00412
|
|
78 12D-2 -0.00061 -0.00015 -0.00432 -0.00011 0.00803
|
|
79 13F 0 0.00014 -0.00012 0.00088 -0.00083 -0.00172
|
|
80 13F+1 -0.00014 0.00014 -0.00125 0.00128 -0.00115
|
|
81 13F-1 -0.00008 0.00005 -0.00316 0.00098 0.00119
|
|
82 13F+2 -0.00005 0.00008 -0.00089 0.00080 -0.00178
|
|
83 13F-2 0.00010 -0.00011 0.00042 -0.00061 0.00006
|
|
84 13F+3 0.00010 -0.00008 0.00069 -0.00008 -0.00028
|
|
85 13F-3 -0.00009 0.00005 -0.00383 0.00114 0.00188
|
|
86 14F 0 -0.00007 0.00019 -0.00091 -0.00111 0.00135
|
|
87 14F+1 0.00023 -0.00019 0.00067 0.00074 0.00075
|
|
88 14F-1 0.00025 -0.00049 -0.00071 0.00107 0.00097
|
|
89 14F+2 -0.00007 -0.00039 -0.00084 -0.00027 -0.00049
|
|
90 14F-2 -0.00023 0.00014 -0.00069 -0.00097 -0.00090
|
|
91 14F+3 0.00005 0.00022 -0.00069 -0.00038 -0.00005
|
|
92 14F-3 0.00036 -0.00046 -0.00032 0.00061 0.00269
|
|
93 3 H 1S 0.00028 0.00022 0.05248 0.07783 0.11731
|
|
94 2S 0.00040 0.00179 0.05356 0.08402 0.18651
|
|
95 3S -0.00009 -0.00081 -0.00288 -0.00272 0.02413
|
|
96 4S -0.00005 -0.00031 -0.00004 -0.00335 -0.00409
|
|
97 5PX 0.00002 0.00004 -0.00157 -0.00281 -0.00304
|
|
98 5PY 0.00005 0.00006 -0.00323 -0.00280 -0.00468
|
|
99 5PZ 0.00012 0.00014 -0.00553 -0.00880 -0.01108
|
|
100 6PX 0.00000 -0.00027 -0.00089 -0.00357 -0.00455
|
|
101 6PY 0.00028 -0.00015 -0.00656 -0.00129 -0.00483
|
|
102 6PZ -0.00005 -0.00021 -0.00262 -0.00491 -0.01818
|
|
103 7PX -0.00016 -0.00006 0.00191 -0.00084 0.00371
|
|
104 7PY 0.00019 0.00001 0.00025 0.00255 0.00628
|
|
105 7PZ -0.00013 0.00036 0.00555 0.00784 0.00999
|
|
106 8D 0 -0.00019 -0.00027 0.00027 0.00162 0.00373
|
|
107 8D+1 -0.00006 -0.00006 0.00009 0.00095 0.00210
|
|
108 8D-1 -0.00020 -0.00016 0.00116 0.00118 0.00261
|
|
109 8D+2 0.00011 -0.00005 -0.00065 -0.00015 -0.00019
|
|
110 8D-2 -0.00005 -0.00002 0.00034 0.00030 0.00067
|
|
111 9D 0 0.00010 0.00004 -0.00275 -0.00206 -0.00017
|
|
112 9D+1 0.00001 0.00009 -0.00158 -0.00061 -0.00078
|
|
113 9D-1 0.00010 -0.00004 0.00027 -0.00195 -0.00339
|
|
114 9D+2 0.00011 0.00017 -0.00010 0.00094 0.00009
|
|
115 9D-2 0.00016 0.00003 0.00082 0.00020 -0.00177
|
|
116 4 H 1S 0.00021 0.00025 0.05247 0.08104 -0.04148
|
|
117 2S 0.00051 0.00117 0.05722 0.08741 -0.06014
|
|
118 3S -0.00182 -0.00003 -0.00819 -0.00811 0.01428
|
|
119 4S -0.00006 -0.00012 -0.00168 -0.00183 0.00456
|
|
120 5PX -0.00016 -0.00015 0.00604 0.00956 -0.00451
|
|
121 5PY 0.00006 0.00003 -0.00284 -0.00212 0.00363
|
|
122 5PZ -0.00001 -0.00005 0.00160 0.00272 0.00247
|
|
123 6PX 0.00014 -0.00002 0.00315 0.00610 -0.00733
|
|
124 6PY 0.00029 -0.00015 -0.00488 -0.00058 0.00955
|
|
125 6PZ 0.00028 -0.00004 0.00239 0.00312 0.00910
|
|
126 7PX -0.00035 -0.00012 -0.00768 -0.00896 0.00839
|
|
127 7PY 0.00028 0.00008 0.00134 0.00271 -0.00097
|
|
128 7PZ -0.00004 -0.00015 0.00044 -0.00280 0.00652
|
|
129 8D 0 0.00014 0.00013 -0.00063 -0.00103 0.00163
|
|
130 8D+1 -0.00001 -0.00009 0.00022 0.00090 0.00087
|
|
131 8D-1 0.00000 0.00002 -0.00042 -0.00023 -0.00009
|
|
132 8D+2 -0.00018 -0.00027 0.00011 0.00171 -0.00079
|
|
133 8D-2 0.00019 0.00012 -0.00107 -0.00102 0.00213
|
|
134 9D 0 0.00008 0.00007 0.00237 0.00169 0.00107
|
|
135 9D+1 0.00014 -0.00006 -0.00084 -0.00110 0.00209
|
|
136 9D-1 0.00003 -0.00006 -0.00091 0.00056 -0.00035
|
|
137 9D+2 0.00026 0.00000 -0.00146 -0.00162 -0.00164
|
|
138 9D-2 -0.00003 0.00003 0.00043 0.00130 0.00207
|
|
139 5 H 1S 0.00028 -0.00022 0.05248 -0.07783 0.11731
|
|
140 2S 0.00040 -0.00179 0.05356 -0.08402 0.18651
|
|
141 3S -0.00009 0.00081 -0.00288 0.00272 0.02413
|
|
142 4S -0.00005 0.00031 -0.00004 0.00335 -0.00409
|
|
143 5PX -0.00002 0.00004 0.00157 -0.00281 0.00304
|
|
144 5PY -0.00005 0.00006 0.00323 -0.00280 0.00468
|
|
145 5PZ 0.00012 -0.00014 -0.00553 0.00880 -0.01108
|
|
146 6PX 0.00000 -0.00027 0.00089 -0.00357 0.00455
|
|
147 6PY -0.00028 -0.00015 0.00656 -0.00129 0.00483
|
|
148 6PZ -0.00005 0.00021 -0.00262 0.00491 -0.01818
|
|
149 7PX 0.00016 -0.00006 -0.00191 -0.00084 -0.00371
|
|
150 7PY -0.00019 0.00001 -0.00025 0.00255 -0.00628
|
|
151 7PZ -0.00013 -0.00036 0.00555 -0.00784 0.00999
|
|
152 8D 0 -0.00019 0.00027 0.00027 -0.00162 0.00373
|
|
153 8D+1 0.00006 -0.00006 -0.00009 0.00095 -0.00210
|
|
154 8D-1 0.00020 -0.00016 -0.00116 0.00118 -0.00261
|
|
155 8D+2 0.00011 0.00005 -0.00065 0.00015 -0.00019
|
|
156 8D-2 -0.00005 0.00002 0.00034 -0.00030 0.00067
|
|
157 9D 0 0.00010 -0.00004 -0.00275 0.00206 -0.00017
|
|
158 9D+1 -0.00001 0.00009 0.00158 -0.00061 0.00078
|
|
159 9D-1 -0.00010 -0.00004 -0.00027 -0.00195 0.00339
|
|
160 9D+2 0.00011 -0.00017 -0.00010 -0.00094 0.00009
|
|
161 9D-2 0.00016 -0.00003 0.00082 -0.00020 -0.00177
|
|
162 6 H 1S 0.00021 -0.00025 0.05247 -0.08104 -0.04148
|
|
163 2S 0.00051 -0.00117 0.05722 -0.08741 -0.06014
|
|
164 3S -0.00182 0.00003 -0.00819 0.00811 0.01428
|
|
165 4S -0.00006 0.00012 -0.00168 0.00183 0.00456
|
|
166 5PX 0.00016 -0.00015 -0.00604 0.00956 0.00451
|
|
167 5PY -0.00006 0.00003 0.00284 -0.00212 -0.00363
|
|
168 5PZ -0.00001 0.00005 0.00160 -0.00272 0.00247
|
|
169 6PX -0.00014 -0.00002 -0.00315 0.00610 0.00733
|
|
170 6PY -0.00029 -0.00015 0.00488 -0.00058 -0.00955
|
|
171 6PZ 0.00028 0.00004 0.00239 -0.00312 0.00910
|
|
172 7PX 0.00035 -0.00012 0.00768 -0.00896 -0.00839
|
|
173 7PY -0.00028 0.00008 -0.00134 0.00271 0.00097
|
|
174 7PZ -0.00004 0.00015 0.00044 0.00280 0.00652
|
|
175 8D 0 0.00014 -0.00013 -0.00063 0.00103 0.00163
|
|
176 8D+1 0.00001 -0.00009 -0.00022 0.00090 -0.00087
|
|
177 8D-1 0.00000 0.00002 0.00042 -0.00023 0.00009
|
|
178 8D+2 -0.00018 0.00027 0.00011 -0.00171 -0.00079
|
|
179 8D-2 0.00019 -0.00012 -0.00107 0.00102 0.00213
|
|
180 9D 0 0.00008 -0.00007 0.00237 -0.00169 0.00107
|
|
181 9D+1 -0.00014 -0.00006 0.00084 -0.00110 -0.00209
|
|
182 9D-1 -0.00003 -0.00006 0.00091 0.00056 0.00035
|
|
183 9D+2 0.00026 0.00000 -0.00146 0.00162 -0.00164
|
|
184 9D-2 -0.00003 -0.00003 0.00043 -0.00130 0.00207
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.66658 -0.60404 -0.41686 -0.41336 0.02918
|
|
1 1 N 1S -0.01789 -0.00111 -0.04457 -0.03196 -0.01445
|
|
2 2S 0.04680 0.00124 0.12045 0.08648 0.03847
|
|
3 3S 0.01230 0.00303 0.03290 0.02478 0.00623
|
|
4 4S 0.10355 0.03324 0.27870 0.17815 0.88984
|
|
5 5S 0.02273 0.00630 0.18411 0.05912 1.84576
|
|
6 6PX 0.16947 -0.09243 0.09387 0.17545 -0.00393
|
|
7 6PY 0.01469 0.18218 0.02821 0.09238 0.01859
|
|
8 6PZ 0.07029 -0.04243 -0.19144 -0.10323 0.01407
|
|
9 7PX 0.20729 -0.11203 0.12171 0.22216 -0.02355
|
|
10 7PY 0.01890 0.23492 0.03737 0.12669 0.05763
|
|
11 7PZ 0.08206 -0.05168 -0.24186 -0.13526 0.04894
|
|
12 8PX 0.09960 -0.05726 0.08958 0.17417 -0.10361
|
|
13 8PY -0.00506 0.12648 0.00277 0.09554 0.16410
|
|
14 8PZ 0.03983 -0.02066 -0.18079 -0.10219 0.20920
|
|
15 9PX 0.00493 -0.00006 0.01363 0.02538 0.10968
|
|
16 9PY -0.00322 0.00626 -0.02721 0.01297 0.19521
|
|
17 9PZ -0.00164 -0.00015 -0.02834 -0.01349 0.24517
|
|
18 10D 0 0.00702 0.00098 -0.00470 0.00341 0.00044
|
|
19 10D+1 0.00111 0.00119 0.00197 0.00255 -0.00001
|
|
20 10D-1 0.00400 0.00294 -0.00526 0.00500 -0.00025
|
|
21 10D+2 -0.00488 0.01216 0.00073 -0.00207 0.00005
|
|
22 10D-2 -0.00107 -0.00547 -0.00380 0.00370 -0.00002
|
|
23 11D 0 0.01205 0.00712 -0.01094 0.00881 0.00983
|
|
24 11D+1 0.00424 0.00322 0.00806 0.00839 0.01741
|
|
25 11D-1 0.00596 0.00764 -0.01100 0.01534 0.01435
|
|
26 11D+2 -0.00772 0.03059 0.00130 -0.00174 0.01207
|
|
27 11D-2 -0.01009 -0.00912 -0.01243 0.00842 -0.01048
|
|
28 12D 0 -0.00060 0.00904 -0.00867 0.00301 0.01107
|
|
29 12D+1 0.00380 0.00239 0.00640 0.00665 0.06214
|
|
30 12D-1 0.00035 0.00330 0.00310 0.00657 0.03054
|
|
31 12D+2 -0.00312 0.01609 -0.00495 0.00498 0.02744
|
|
32 12D-2 -0.00182 -0.00077 -0.00549 -0.00697 -0.03818
|
|
33 13F 0 -0.00047 0.00072 -0.00097 0.00044 0.00062
|
|
34 13F+1 -0.00017 0.00001 -0.00168 -0.00042 0.00102
|
|
35 13F-1 0.00040 -0.00293 -0.00113 -0.00102 0.00119
|
|
36 13F+2 0.00090 -0.00029 -0.00042 0.00212 -0.00101
|
|
37 13F-2 0.00047 0.00062 0.00140 0.00168 0.00105
|
|
38 13F+3 -0.00244 0.00007 -0.00163 0.00121 -0.00056
|
|
39 13F-3 -0.00039 -0.00339 -0.00031 -0.00159 0.00093
|
|
40 14F 0 0.00260 0.00185 -0.00103 0.00333 0.00557
|
|
41 14F+1 -0.00049 0.00203 0.00122 -0.00009 0.00846
|
|
42 14F-1 0.00084 -0.00238 -0.00097 0.00282 0.00668
|
|
43 14F+2 -0.00009 0.00124 -0.00207 0.00098 -0.00426
|
|
44 14F-2 -0.00043 -0.00217 0.00152 0.00066 0.00232
|
|
45 14F+3 -0.00038 -0.00433 -0.00350 0.00117 -0.00485
|
|
46 14F-3 0.00059 -0.00220 0.00187 -0.00103 0.00931
|
|
47 2 N 1S 0.01789 -0.00111 0.04457 -0.03196 -0.01445
|
|
48 2S -0.04680 0.00124 -0.12045 0.08648 0.03847
|
|
49 3S -0.01230 0.00303 -0.03290 0.02478 0.00623
|
|
50 4S -0.10355 0.03324 -0.27870 0.17815 0.88984
|
|
51 5S -0.02273 0.00630 -0.18411 0.05912 1.84576
|
|
52 6PX 0.16947 0.09243 0.09387 -0.17545 0.00393
|
|
53 6PY 0.01469 -0.18218 0.02821 -0.09238 -0.01859
|
|
54 6PZ -0.07029 -0.04243 0.19144 -0.10323 0.01407
|
|
55 7PX 0.20729 0.11203 0.12171 -0.22216 0.02355
|
|
56 7PY 0.01890 -0.23492 0.03737 -0.12669 -0.05763
|
|
57 7PZ -0.08206 -0.05168 0.24186 -0.13526 0.04894
|
|
58 8PX 0.09960 0.05726 0.08958 -0.17417 0.10361
|
|
59 8PY -0.00506 -0.12648 0.00277 -0.09554 -0.16410
|
|
60 8PZ -0.03983 -0.02066 0.18079 -0.10219 0.20920
|
|
61 9PX 0.00493 0.00006 0.01363 -0.02538 -0.10968
|
|
62 9PY -0.00322 -0.00626 -0.02721 -0.01297 -0.19521
|
|
63 9PZ 0.00164 -0.00015 0.02834 -0.01349 0.24517
|
|
64 10D 0 -0.00702 0.00098 0.00470 0.00341 0.00044
|
|
65 10D+1 0.00111 -0.00119 0.00197 -0.00255 0.00001
|
|
66 10D-1 0.00400 -0.00294 -0.00526 -0.00500 0.00025
|
|
67 10D+2 0.00488 0.01216 -0.00073 -0.00207 0.00005
|
|
68 10D-2 0.00107 -0.00547 0.00380 0.00370 -0.00002
|
|
69 11D 0 -0.01205 0.00712 0.01094 0.00881 0.00983
|
|
70 11D+1 0.00424 -0.00322 0.00806 -0.00839 -0.01741
|
|
71 11D-1 0.00596 -0.00764 -0.01100 -0.01534 -0.01435
|
|
72 11D+2 0.00772 0.03059 -0.00130 -0.00174 0.01207
|
|
73 11D-2 0.01009 -0.00912 0.01243 0.00842 -0.01048
|
|
74 12D 0 0.00060 0.00904 0.00867 0.00301 0.01107
|
|
75 12D+1 0.00380 -0.00239 0.00640 -0.00665 -0.06214
|
|
76 12D-1 0.00035 -0.00330 0.00310 -0.00657 -0.03054
|
|
77 12D+2 0.00312 0.01609 0.00495 0.00498 0.02744
|
|
78 12D-2 0.00182 -0.00077 0.00549 -0.00697 -0.03818
|
|
79 13F 0 0.00047 0.00072 0.00097 0.00044 0.00062
|
|
80 13F+1 -0.00017 -0.00001 -0.00168 0.00042 -0.00102
|
|
81 13F-1 0.00040 0.00293 -0.00113 0.00102 -0.00119
|
|
82 13F+2 -0.00090 -0.00029 0.00042 0.00212 -0.00101
|
|
83 13F-2 -0.00047 0.00062 -0.00140 0.00168 0.00105
|
|
84 13F+3 -0.00244 -0.00007 -0.00163 -0.00121 0.00056
|
|
85 13F-3 -0.00039 0.00339 -0.00031 0.00159 -0.00093
|
|
86 14F 0 -0.00260 0.00185 0.00103 0.00333 0.00557
|
|
87 14F+1 -0.00049 -0.00203 0.00122 0.00009 -0.00846
|
|
88 14F-1 0.00084 0.00238 -0.00097 -0.00282 -0.00668
|
|
89 14F+2 0.00009 0.00124 0.00207 0.00098 -0.00426
|
|
90 14F-2 0.00043 -0.00217 -0.00152 0.00066 0.00232
|
|
91 14F+3 -0.00038 0.00433 -0.00350 -0.00117 0.00485
|
|
92 14F-3 0.00059 0.00220 0.00187 0.00103 -0.00931
|
|
93 3 H 1S 0.08405 0.00805 -0.08352 0.01877 0.00496
|
|
94 2S 0.12122 -0.00049 -0.16370 0.01058 -0.17662
|
|
95 3S 0.01777 -0.01023 -0.11052 0.01211 -0.95581
|
|
96 4S -0.00283 -0.00027 -0.00263 0.00234 -1.28948
|
|
97 5PX 0.00122 -0.00229 0.00521 0.00458 -0.00078
|
|
98 5PY -0.00374 0.00424 0.00384 0.00263 -0.00040
|
|
99 5PZ -0.00880 -0.00184 0.00399 -0.00421 -0.00252
|
|
100 6PX 0.00796 -0.00608 0.01348 0.01667 0.01602
|
|
101 6PY -0.00277 0.01630 0.00991 0.01097 0.02923
|
|
102 6PZ -0.01306 -0.00145 0.00721 -0.00449 0.07492
|
|
103 7PX 0.00554 -0.00161 0.01020 0.00842 0.00669
|
|
104 7PY 0.00523 0.00620 0.00425 0.00694 0.10571
|
|
105 7PZ 0.00587 0.00135 -0.00591 -0.00880 0.25661
|
|
106 8D 0 0.00325 0.00149 -0.00124 0.00247 -0.00324
|
|
107 8D+1 0.00009 0.00114 -0.00247 -0.00150 -0.00154
|
|
108 8D-1 0.00229 -0.00203 -0.00214 -0.00075 -0.00263
|
|
109 8D+2 -0.00057 0.00172 0.00000 0.00021 0.00055
|
|
110 8D-2 -0.00020 -0.00023 -0.00109 -0.00101 -0.00047
|
|
111 9D 0 0.00165 0.00065 0.00367 0.00387 -0.02247
|
|
112 9D+1 -0.00261 0.00108 -0.00053 -0.00260 -0.00648
|
|
113 9D-1 -0.00053 -0.00430 0.00084 -0.00218 -0.01959
|
|
114 9D+2 -0.00062 0.00169 0.00001 -0.00069 0.00240
|
|
115 9D-2 -0.00144 -0.00110 -0.00043 -0.00055 0.00062
|
|
116 4 H 1S -0.09893 0.10762 0.00823 -0.06732 0.00215
|
|
117 2S -0.17002 0.16221 -0.01375 -0.12970 -0.14888
|
|
118 3S -0.03006 0.04527 -0.00632 -0.09102 -0.69743
|
|
119 4S 0.00340 -0.00028 0.00505 -0.00719 0.04574
|
|
120 5PX -0.00956 0.01133 0.00284 -0.00318 0.00143
|
|
121 5PY 0.00494 0.00060 0.00158 0.00426 0.00087
|
|
122 5PZ -0.00177 0.00213 -0.00528 -0.00505 0.00053
|
|
123 6PX -0.01891 0.01631 0.00041 -0.00510 -0.05793
|
|
124 6PY 0.00926 0.01160 0.00740 0.01170 0.00960
|
|
125 6PZ -0.00264 0.00132 -0.01710 -0.01310 -0.01250
|
|
126 7PX 0.00549 -0.00338 0.00485 0.00322 -0.17458
|
|
127 7PY -0.00310 0.00917 0.00305 0.00535 0.08123
|
|
128 7PZ 0.00363 0.00018 -0.00655 -0.01162 -0.02082
|
|
129 8D 0 0.00222 -0.00163 -0.00095 0.00052 0.00121
|
|
130 8D+1 -0.00147 0.00171 -0.00195 -0.00234 -0.00077
|
|
131 8D-1 0.00051 0.00021 0.00072 0.00102 0.00013
|
|
132 8D+2 -0.00262 0.00484 0.00131 -0.00068 -0.00260
|
|
133 8D-2 0.00280 0.00018 0.00038 0.00233 0.00140
|
|
134 9D 0 0.00012 0.00025 -0.00221 -0.00139 0.00719
|
|
135 9D+1 0.00119 -0.00176 -0.00232 -0.00080 -0.00660
|
|
136 9D-1 -0.00046 0.00099 -0.00102 0.00096 -0.00280
|
|
137 9D+2 0.00038 0.00087 0.00208 0.00348 -0.01061
|
|
138 9D-2 -0.00039 0.00677 0.00028 0.00272 0.00681
|
|
139 5 H 1S -0.08405 0.00805 0.08352 0.01877 0.00496
|
|
140 2S -0.12122 -0.00049 0.16370 0.01058 -0.17662
|
|
141 3S -0.01777 -0.01023 0.11052 0.01211 -0.95581
|
|
142 4S 0.00283 -0.00027 0.00263 0.00234 -1.28948
|
|
143 5PX 0.00122 0.00229 0.00521 -0.00458 0.00078
|
|
144 5PY -0.00374 -0.00424 0.00384 -0.00263 0.00040
|
|
145 5PZ 0.00880 -0.00184 -0.00399 -0.00421 -0.00252
|
|
146 6PX 0.00796 0.00608 0.01348 -0.01667 -0.01602
|
|
147 6PY -0.00277 -0.01630 0.00991 -0.01097 -0.02923
|
|
148 6PZ 0.01306 -0.00145 -0.00721 -0.00449 0.07492
|
|
149 7PX 0.00554 0.00161 0.01020 -0.00842 -0.00669
|
|
150 7PY 0.00523 -0.00620 0.00425 -0.00694 -0.10571
|
|
151 7PZ -0.00587 0.00135 0.00591 -0.00880 0.25661
|
|
152 8D 0 -0.00325 0.00149 0.00124 0.00247 -0.00324
|
|
153 8D+1 0.00009 -0.00114 -0.00247 0.00150 0.00154
|
|
154 8D-1 0.00229 0.00203 -0.00214 0.00075 0.00263
|
|
155 8D+2 0.00057 0.00172 0.00000 0.00021 0.00055
|
|
156 8D-2 0.00020 -0.00023 0.00109 -0.00101 -0.00047
|
|
157 9D 0 -0.00165 0.00065 -0.00367 0.00387 -0.02247
|
|
158 9D+1 -0.00261 -0.00108 -0.00053 0.00260 0.00648
|
|
159 9D-1 -0.00053 0.00430 0.00084 0.00218 0.01959
|
|
160 9D+2 0.00062 0.00169 -0.00001 -0.00069 0.00240
|
|
161 9D-2 0.00144 -0.00110 0.00043 -0.00055 0.00062
|
|
162 6 H 1S 0.09893 0.10762 -0.00823 -0.06732 0.00215
|
|
163 2S 0.17002 0.16221 0.01375 -0.12970 -0.14888
|
|
164 3S 0.03006 0.04527 0.00632 -0.09102 -0.69743
|
|
165 4S -0.00340 -0.00028 -0.00505 -0.00719 0.04574
|
|
166 5PX -0.00956 -0.01133 0.00284 0.00318 -0.00143
|
|
167 5PY 0.00494 -0.00060 0.00158 -0.00426 -0.00087
|
|
168 5PZ 0.00177 0.00213 0.00528 -0.00505 0.00053
|
|
169 6PX -0.01891 -0.01631 0.00041 0.00510 0.05793
|
|
170 6PY 0.00926 -0.01160 0.00740 -0.01170 -0.00960
|
|
171 6PZ 0.00264 0.00132 0.01710 -0.01310 -0.01250
|
|
172 7PX 0.00549 0.00338 0.00485 -0.00322 0.17458
|
|
173 7PY -0.00310 -0.00917 0.00305 -0.00535 -0.08123
|
|
174 7PZ -0.00363 0.00018 0.00655 -0.01162 -0.02082
|
|
175 8D 0 -0.00222 -0.00163 0.00095 0.00052 0.00121
|
|
176 8D+1 -0.00147 -0.00171 -0.00195 0.00234 0.00077
|
|
177 8D-1 0.00051 -0.00021 0.00072 -0.00102 -0.00013
|
|
178 8D+2 0.00262 0.00484 -0.00131 -0.00068 -0.00260
|
|
179 8D-2 -0.00280 0.00018 -0.00038 0.00233 0.00140
|
|
180 9D 0 -0.00012 0.00025 0.00221 -0.00139 0.00719
|
|
181 9D+1 0.00119 0.00176 -0.00232 0.00080 0.00660
|
|
182 9D-1 -0.00046 -0.00099 -0.00102 -0.00096 0.00280
|
|
183 9D+2 -0.00038 0.00087 -0.00208 0.00348 -0.01061
|
|
184 9D-2 0.00039 0.00677 -0.00028 0.00272 0.00681
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.04236 0.04865 0.05187 0.12881 0.13161
|
|
1 1 N 1S 0.01264 0.00403 0.00550 -0.01746 0.01314
|
|
2 2S -0.04578 -0.01258 -0.01424 0.02223 -0.03665
|
|
3 3S -0.01251 -0.00367 -0.00380 -0.00643 -0.01551
|
|
4 4S -0.03234 0.06174 -0.27071 1.55170 1.00055
|
|
5 5S 0.56020 0.31328 -0.74421 15.94843 2.53943
|
|
6 6PX 0.01065 -0.01722 0.00713 0.02008 0.02821
|
|
7 6PY 0.00191 -0.00056 -0.00660 -0.00235 -0.00452
|
|
8 6PZ -0.00720 -0.00543 0.01667 -0.02524 -0.03939
|
|
9 7PX 0.03035 -0.05046 0.04902 0.00562 0.00718
|
|
10 7PY -0.00591 0.00135 -0.01888 -0.00053 0.05063
|
|
11 7PZ -0.01277 -0.03371 0.04372 -0.00024 -0.01703
|
|
12 8PX 0.19926 -0.37649 0.31720 -0.25260 -0.51783
|
|
13 8PY -0.60163 -0.24148 -0.04119 -0.54142 -0.14097
|
|
14 8PZ -0.04186 -0.32258 0.34316 0.62768 0.34324
|
|
15 9PX 0.34045 -0.78584 0.70400 -0.83025 -0.80087
|
|
16 9PY -1.28051 -0.52148 -0.01170 -5.05005 -1.49588
|
|
17 9PZ -0.26879 -0.96976 0.62542 1.52793 1.21258
|
|
18 10D 0 -0.00019 -0.00025 -0.00004 0.00040 0.00088
|
|
19 10D+1 0.00012 -0.00001 -0.00028 0.00147 0.00202
|
|
20 10D-1 0.00078 -0.00025 -0.00091 -0.00011 0.00103
|
|
21 10D+2 -0.00009 -0.00021 -0.00034 0.00243 0.00104
|
|
22 10D-2 -0.00082 0.00069 0.00016 -0.00085 -0.00049
|
|
23 11D 0 -0.00243 -0.02735 0.02649 0.00994 0.01580
|
|
24 11D+1 -0.00300 -0.00050 -0.00301 0.00915 0.01244
|
|
25 11D-1 -0.01096 -0.01480 0.00815 0.02317 0.02187
|
|
26 11D+2 -0.02222 0.02382 -0.01764 -0.00734 0.03631
|
|
27 11D-2 0.00721 -0.00830 0.01924 -0.00716 -0.00207
|
|
28 12D 0 -0.04736 -0.11633 0.08697 0.05908 0.03807
|
|
29 12D+1 0.01390 -0.01133 -0.01106 -0.01065 -0.05544
|
|
30 12D-1 -0.09686 -0.08195 0.03924 0.03338 -0.06488
|
|
31 12D+2 -0.12512 0.05065 -0.02507 -0.11236 0.12368
|
|
32 12D-2 0.04084 -0.00416 0.11295 0.04315 0.18023
|
|
33 13F 0 -0.00032 -0.00050 -0.00045 0.00153 0.00205
|
|
34 13F+1 -0.00056 0.00049 -0.00047 0.00101 0.00190
|
|
35 13F-1 0.00081 -0.00131 0.00082 0.00145 0.00154
|
|
36 13F+2 -0.00001 -0.00048 -0.00067 0.00000 -0.00087
|
|
37 13F-2 -0.00006 0.00006 -0.00016 0.00161 0.00103
|
|
38 13F+3 -0.00009 0.00021 0.00064 -0.00040 -0.00240
|
|
39 13F-3 0.00037 0.00098 -0.00118 0.00026 0.00169
|
|
40 14F 0 -0.00136 0.00018 0.00233 0.00525 0.00738
|
|
41 14F+1 -0.00179 -0.00053 0.00513 0.00682 0.00698
|
|
42 14F-1 -0.00526 -0.00526 0.00432 0.02731 0.00339
|
|
43 14F+2 0.00486 -0.00290 0.00778 -0.01387 0.00612
|
|
44 14F-2 -0.00143 -0.00310 -0.00059 -0.00405 -0.00648
|
|
45 14F+3 0.00352 -0.00930 0.00941 -0.01225 0.01560
|
|
46 14F-3 0.00174 -0.00466 -0.00622 0.01657 0.00848
|
|
47 2 N 1S -0.01264 -0.00403 0.00550 0.01746 0.01314
|
|
48 2S 0.04578 0.01258 -0.01424 -0.02223 -0.03665
|
|
49 3S 0.01251 0.00367 -0.00380 0.00643 -0.01551
|
|
50 4S 0.03234 -0.06174 -0.27071 -1.55170 1.00055
|
|
51 5S -0.56020 -0.31328 -0.74421 -15.94843 2.53943
|
|
52 6PX 0.01065 -0.01722 -0.00713 0.02008 -0.02821
|
|
53 6PY 0.00191 -0.00056 0.00660 -0.00235 0.00452
|
|
54 6PZ 0.00720 0.00543 0.01667 0.02524 -0.03939
|
|
55 7PX 0.03035 -0.05046 -0.04902 0.00562 -0.00718
|
|
56 7PY -0.00591 0.00135 0.01888 -0.00053 -0.05063
|
|
57 7PZ 0.01277 0.03371 0.04372 0.00024 -0.01703
|
|
58 8PX 0.19926 -0.37649 -0.31720 -0.25260 0.51783
|
|
59 8PY -0.60163 -0.24148 0.04119 -0.54142 0.14097
|
|
60 8PZ 0.04186 0.32258 0.34316 -0.62768 0.34324
|
|
61 9PX 0.34045 -0.78584 -0.70400 -0.83025 0.80087
|
|
62 9PY -1.28051 -0.52148 0.01170 -5.05005 1.49588
|
|
63 9PZ 0.26879 0.96976 0.62542 -1.52793 1.21258
|
|
64 10D 0 0.00019 0.00025 -0.00004 -0.00040 0.00088
|
|
65 10D+1 0.00012 -0.00001 0.00028 0.00147 -0.00202
|
|
66 10D-1 0.00078 -0.00025 0.00091 -0.00011 -0.00103
|
|
67 10D+2 0.00009 0.00021 -0.00034 -0.00243 0.00104
|
|
68 10D-2 0.00082 -0.00069 0.00016 0.00085 -0.00049
|
|
69 11D 0 0.00243 0.02735 0.02649 -0.00994 0.01580
|
|
70 11D+1 -0.00300 -0.00050 0.00301 0.00915 -0.01244
|
|
71 11D-1 -0.01096 -0.01480 -0.00815 0.02317 -0.02187
|
|
72 11D+2 0.02222 -0.02382 -0.01764 0.00734 0.03631
|
|
73 11D-2 -0.00721 0.00830 0.01924 0.00716 -0.00207
|
|
74 12D 0 0.04736 0.11633 0.08697 -0.05908 0.03807
|
|
75 12D+1 0.01390 -0.01133 0.01106 -0.01065 0.05544
|
|
76 12D-1 -0.09686 -0.08195 -0.03924 0.03338 0.06488
|
|
77 12D+2 0.12512 -0.05065 -0.02507 0.11236 0.12368
|
|
78 12D-2 -0.04084 0.00416 0.11295 -0.04315 0.18023
|
|
79 13F 0 0.00032 0.00050 -0.00045 -0.00153 0.00205
|
|
80 13F+1 -0.00056 0.00049 0.00047 0.00101 -0.00190
|
|
81 13F-1 0.00081 -0.00131 -0.00082 0.00145 -0.00154
|
|
82 13F+2 0.00001 0.00048 -0.00067 0.00000 -0.00087
|
|
83 13F-2 0.00006 -0.00006 -0.00016 -0.00161 0.00103
|
|
84 13F+3 -0.00009 0.00021 -0.00064 -0.00040 0.00240
|
|
85 13F-3 0.00037 0.00098 0.00118 0.00026 -0.00169
|
|
86 14F 0 0.00136 -0.00018 0.00233 -0.00525 0.00738
|
|
87 14F+1 -0.00179 -0.00053 -0.00513 0.00682 -0.00698
|
|
88 14F-1 -0.00526 -0.00526 -0.00432 0.02731 -0.00339
|
|
89 14F+2 -0.00486 0.00290 0.00778 0.01387 0.00612
|
|
90 14F-2 0.00143 0.00310 -0.00059 0.00405 -0.00648
|
|
91 14F+3 0.00352 -0.00930 -0.00941 -0.01225 -0.01560
|
|
92 14F-3 0.00174 -0.00466 0.00622 0.01657 -0.00848
|
|
93 3 H 1S -0.00143 -0.00441 0.00305 -0.00501 0.00345
|
|
94 2S 0.07702 0.17751 -0.13210 -0.34901 -0.12674
|
|
95 3S 0.46338 1.16429 -0.85221 -2.21165 -1.75156
|
|
96 4S 1.62872 3.43535 -2.34258 2.23033 -1.42307
|
|
97 5PX 0.00155 -0.00126 0.00129 -0.00185 -0.00030
|
|
98 5PY -0.00076 -0.00009 -0.00083 -0.00133 -0.00375
|
|
99 5PZ 0.00172 0.00027 0.00094 0.00146 0.00243
|
|
100 6PX -0.01970 -0.00262 -0.00203 0.07125 0.05658
|
|
101 6PY 0.02315 -0.01574 0.02823 0.05361 0.08971
|
|
102 6PZ -0.02244 -0.05572 0.03200 0.11317 0.10829
|
|
103 7PX -0.08833 0.04661 0.02149 0.36871 0.04929
|
|
104 7PY 0.12717 -0.05909 0.12312 0.20072 0.58873
|
|
105 7PZ -0.12998 -0.25827 0.23511 0.10333 0.07539
|
|
106 8D 0 -0.00003 0.00233 -0.00149 -0.00651 -0.00609
|
|
107 8D+1 0.00011 0.00220 -0.00113 -0.00540 -0.00504
|
|
108 8D-1 -0.00040 0.00194 -0.00147 -0.00373 -0.00531
|
|
109 8D+2 0.00028 0.00038 0.00021 -0.00042 0.00032
|
|
110 8D-2 -0.00010 0.00100 -0.00027 0.00061 -0.00140
|
|
111 9D 0 0.01213 0.01441 -0.00433 0.03285 0.02619
|
|
112 9D+1 0.01331 -0.01522 0.01183 -0.01702 -0.00473
|
|
113 9D-1 -0.01564 0.00258 -0.01584 0.00618 -0.06118
|
|
114 9D+2 0.01632 -0.00581 0.01000 -0.01126 0.02196
|
|
115 9D-2 -0.00575 -0.00840 -0.00376 -0.04049 -0.02248
|
|
116 4 H 1S -0.00223 0.00480 -0.00431 -0.00140 0.00297
|
|
117 2S 0.12133 -0.15635 0.18231 -0.12632 -0.19721
|
|
118 3S 0.71687 -0.92891 1.45627 -1.27471 -1.63505
|
|
119 4S 1.80059 -2.39233 2.85904 -0.16501 0.87652
|
|
120 5PX -0.00167 -0.00080 -0.00090 0.00188 -0.00241
|
|
121 5PY -0.00023 -0.00160 0.00006 -0.00385 -0.00221
|
|
122 5PZ -0.00128 -0.00126 0.00129 0.00241 0.00120
|
|
123 6PX 0.03962 -0.04673 0.07688 -0.07784 -0.11127
|
|
124 6PY 0.00021 0.04872 -0.02102 0.05960 0.05265
|
|
125 6PZ 0.01766 -0.00313 0.00320 -0.05199 -0.06320
|
|
126 7PX 0.14881 -0.15719 0.46663 0.12328 -0.08895
|
|
127 7PY 0.01999 0.19776 -0.13643 0.24261 0.55531
|
|
128 7PZ 0.09109 0.02048 0.02228 -0.10679 -0.38634
|
|
129 8D 0 -0.00054 0.00151 -0.00097 0.00222 0.00454
|
|
130 8D+1 0.00077 -0.00184 0.00207 -0.00384 -0.00459
|
|
131 8D-1 -0.00014 0.00069 -0.00035 0.00030 -0.00036
|
|
132 8D+2 0.00090 -0.00207 0.00379 -0.00395 -0.00578
|
|
133 8D-2 -0.00114 0.00253 -0.00200 0.00247 0.00298
|
|
134 9D 0 0.00058 0.01455 -0.02536 -0.01993 -0.02072
|
|
135 9D+1 0.00959 0.01278 -0.00593 -0.00535 -0.03586
|
|
136 9D-1 0.00110 0.00987 -0.00133 0.01309 0.03849
|
|
137 9D+2 0.00985 0.00715 0.01772 0.03464 0.01643
|
|
138 9D-2 0.00191 0.02412 -0.01653 0.02943 0.03523
|
|
139 5 H 1S 0.00143 0.00441 0.00305 0.00501 0.00345
|
|
140 2S -0.07702 -0.17751 -0.13210 0.34901 -0.12674
|
|
141 3S -0.46338 -1.16429 -0.85221 2.21165 -1.75156
|
|
142 4S -1.62872 -3.43535 -2.34258 -2.23033 -1.42307
|
|
143 5PX 0.00155 -0.00126 -0.00129 -0.00185 0.00030
|
|
144 5PY -0.00076 -0.00009 0.00083 -0.00133 0.00375
|
|
145 5PZ -0.00172 -0.00027 0.00094 -0.00146 0.00243
|
|
146 6PX -0.01970 -0.00262 0.00203 0.07125 -0.05658
|
|
147 6PY 0.02315 -0.01574 -0.02823 0.05361 -0.08971
|
|
148 6PZ 0.02244 0.05572 0.03200 -0.11317 0.10829
|
|
149 7PX -0.08833 0.04661 -0.02149 0.36871 -0.04929
|
|
150 7PY 0.12717 -0.05909 -0.12312 0.20072 -0.58873
|
|
151 7PZ 0.12998 0.25827 0.23511 -0.10333 0.07539
|
|
152 8D 0 0.00003 -0.00233 -0.00149 0.00651 -0.00609
|
|
153 8D+1 0.00011 0.00220 0.00113 -0.00540 0.00504
|
|
154 8D-1 -0.00040 0.00194 0.00147 -0.00373 0.00531
|
|
155 8D+2 -0.00028 -0.00038 0.00021 0.00042 0.00032
|
|
156 8D-2 0.00010 -0.00100 -0.00027 -0.00061 -0.00140
|
|
157 9D 0 -0.01213 -0.01441 -0.00433 -0.03285 0.02619
|
|
158 9D+1 0.01331 -0.01522 -0.01183 -0.01702 0.00473
|
|
159 9D-1 -0.01564 0.00258 0.01584 0.00618 0.06118
|
|
160 9D+2 -0.01632 0.00581 0.01000 0.01126 0.02196
|
|
161 9D-2 0.00575 0.00840 -0.00376 0.04049 -0.02248
|
|
162 6 H 1S 0.00223 -0.00480 -0.00431 0.00140 0.00297
|
|
163 2S -0.12133 0.15635 0.18231 0.12632 -0.19721
|
|
164 3S -0.71687 0.92891 1.45627 1.27471 -1.63505
|
|
165 4S -1.80059 2.39233 2.85904 0.16501 0.87652
|
|
166 5PX -0.00167 -0.00080 0.00090 0.00188 0.00241
|
|
167 5PY -0.00023 -0.00160 -0.00006 -0.00385 0.00221
|
|
168 5PZ 0.00128 0.00126 0.00129 -0.00241 0.00120
|
|
169 6PX 0.03962 -0.04673 -0.07688 -0.07784 0.11127
|
|
170 6PY 0.00021 0.04872 0.02102 0.05960 -0.05265
|
|
171 6PZ -0.01766 0.00313 0.00320 0.05199 -0.06320
|
|
172 7PX 0.14881 -0.15719 -0.46663 0.12328 0.08895
|
|
173 7PY 0.01999 0.19776 0.13643 0.24261 -0.55531
|
|
174 7PZ -0.09109 -0.02048 0.02228 0.10679 -0.38634
|
|
175 8D 0 0.00054 -0.00151 -0.00097 -0.00222 0.00454
|
|
176 8D+1 0.00077 -0.00184 -0.00207 -0.00384 0.00459
|
|
177 8D-1 -0.00014 0.00069 0.00035 0.00030 0.00036
|
|
178 8D+2 -0.00090 0.00207 0.00379 0.00395 -0.00578
|
|
179 8D-2 0.00114 -0.00253 -0.00200 -0.00247 0.00298
|
|
180 9D 0 -0.00058 -0.01455 -0.02536 0.01993 -0.02072
|
|
181 9D+1 0.00959 0.01278 0.00593 -0.00535 0.03586
|
|
182 9D-1 0.00110 0.00987 0.00133 0.01309 -0.03849
|
|
183 9D+2 -0.00985 -0.00715 0.01772 -0.03464 0.01643
|
|
184 9D-2 -0.00191 -0.02412 -0.01653 -0.02943 0.03523
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.13691 0.14698 0.15578 0.17337 0.17374
|
|
1 1 N 1S 0.00154 0.03264 0.02796 -0.01803 -0.00414
|
|
2 2S -0.00899 -0.06397 -0.07611 0.05793 0.01290
|
|
3 3S -0.01282 -0.01649 -0.03320 0.01952 0.00352
|
|
4 4S 1.39218 -0.93462 1.95467 -0.84353 0.19400
|
|
5 5S 2.65858 -1.04208 3.43646 -1.65511 1.23319
|
|
6 6PX 0.01800 0.02824 -0.01068 -0.01608 0.05087
|
|
7 6PY -0.02045 0.00889 -0.03886 0.01787 -0.00155
|
|
8 6PZ -0.01387 -0.02627 -0.02149 -0.02105 0.03422
|
|
9 7PX 0.00348 0.01905 -0.04659 0.04936 -0.01404
|
|
10 7PY -0.03577 0.03656 0.02809 -0.03440 0.00818
|
|
11 7PZ 0.01179 -0.03105 0.05592 -0.01079 -0.02328
|
|
12 8PX -0.57839 -0.32058 0.41866 1.06178 -1.00300
|
|
13 8PY 0.77059 2.05200 0.38567 -0.09524 -0.26165
|
|
14 8PZ 0.24888 0.26407 0.60360 0.85396 -0.97104
|
|
15 9PX -2.32001 -0.93555 1.95968 1.98161 -2.01806
|
|
16 9PY 2.13204 3.15178 1.07658 0.13556 -0.92616
|
|
17 9PZ 0.33063 1.92262 0.44552 1.79894 -3.14369
|
|
18 10D 0 -0.00034 -0.00323 -0.00032 -0.00523 0.00196
|
|
19 10D+1 -0.00019 -0.00005 -0.00085 -0.00013 -0.00083
|
|
20 10D-1 0.00003 -0.00179 -0.00142 -0.00115 0.00029
|
|
21 10D+2 -0.00271 -0.00526 0.00206 -0.00047 -0.00204
|
|
22 10D-2 0.00245 -0.00060 0.00170 0.00021 -0.00071
|
|
23 11D 0 -0.00648 0.02204 0.04577 0.06188 -0.06579
|
|
24 11D+1 0.01546 0.01044 0.04977 -0.01840 0.01314
|
|
25 11D-1 0.01676 0.02730 0.05043 0.02762 -0.04177
|
|
26 11D+2 0.01014 0.05045 0.01310 -0.05466 0.07833
|
|
27 11D-2 -0.03921 -0.01741 -0.01691 0.03071 -0.04168
|
|
28 12D 0 0.07859 0.32379 0.14456 0.48869 -0.35327
|
|
29 12D+1 -0.03548 0.01387 0.25542 -0.10958 0.07256
|
|
30 12D-1 0.10480 0.26054 0.18738 0.12041 -0.23537
|
|
31 12D+2 0.26665 0.45437 -0.09016 -0.15557 0.28529
|
|
32 12D-2 -0.12882 -0.05868 -0.17656 0.10699 -0.08725
|
|
33 13F 0 0.00074 0.00087 0.00237 -0.00132 -0.00126
|
|
34 13F+1 0.00092 0.00092 0.00164 -0.00097 0.00135
|
|
35 13F-1 0.00150 -0.00143 0.00298 0.00127 -0.00391
|
|
36 13F+2 -0.00135 0.00059 -0.00115 -0.00108 -0.00058
|
|
37 13F-2 -0.00005 0.00007 0.00260 -0.00070 0.00034
|
|
38 13F+3 -0.00249 -0.00034 0.00034 0.00271 -0.00135
|
|
39 13F-3 0.00100 -0.00176 0.00148 -0.00207 0.00224
|
|
40 14F 0 0.00408 -0.00048 0.01823 0.01981 0.00259
|
|
41 14F+1 0.01844 0.00003 0.01537 -0.00791 0.00211
|
|
42 14F-1 -0.00448 0.01173 0.02845 0.01471 -0.01791
|
|
43 14F+2 -0.00061 -0.02227 -0.01126 0.02581 -0.01129
|
|
44 14F-2 0.01850 0.00649 0.00879 -0.00659 -0.00187
|
|
45 14F+3 0.01151 -0.00813 -0.02732 0.01725 -0.02920
|
|
46 14F-3 0.02103 -0.00676 0.01259 -0.03038 -0.00935
|
|
47 2 N 1S 0.00154 -0.03264 0.02796 -0.01803 0.00414
|
|
48 2S -0.00899 0.06397 -0.07611 0.05793 -0.01290
|
|
49 3S -0.01282 0.01649 -0.03320 0.01952 -0.00352
|
|
50 4S 1.39218 0.93462 1.95467 -0.84353 -0.19400
|
|
51 5S 2.65858 1.04208 3.43646 -1.65511 -1.23319
|
|
52 6PX -0.01800 0.02824 0.01068 0.01608 0.05087
|
|
53 6PY 0.02045 0.00889 0.03886 -0.01787 -0.00155
|
|
54 6PZ -0.01387 0.02627 -0.02149 -0.02105 -0.03422
|
|
55 7PX -0.00348 0.01905 0.04659 -0.04936 -0.01404
|
|
56 7PY 0.03577 0.03656 -0.02809 0.03440 0.00818
|
|
57 7PZ 0.01179 0.03105 0.05592 -0.01079 0.02328
|
|
58 8PX 0.57839 -0.32058 -0.41866 -1.06178 -1.00300
|
|
59 8PY -0.77059 2.05200 -0.38567 0.09524 -0.26165
|
|
60 8PZ 0.24888 -0.26407 0.60360 0.85396 0.97104
|
|
61 9PX 2.32001 -0.93555 -1.95968 -1.98161 -2.01806
|
|
62 9PY -2.13204 3.15178 -1.07658 -0.13556 -0.92616
|
|
63 9PZ 0.33063 -1.92262 0.44552 1.79894 3.14369
|
|
64 10D 0 -0.00034 0.00323 -0.00032 -0.00523 -0.00196
|
|
65 10D+1 0.00019 -0.00005 0.00085 0.00013 -0.00083
|
|
66 10D-1 -0.00003 -0.00179 0.00142 0.00115 0.00029
|
|
67 10D+2 -0.00271 0.00526 0.00206 -0.00047 0.00204
|
|
68 10D-2 0.00245 0.00060 0.00170 0.00021 0.00071
|
|
69 11D 0 -0.00648 -0.02204 0.04577 0.06188 0.06579
|
|
70 11D+1 -0.01546 0.01044 -0.04977 0.01840 0.01314
|
|
71 11D-1 -0.01676 0.02730 -0.05043 -0.02762 -0.04177
|
|
72 11D+2 0.01014 -0.05045 0.01310 -0.05466 -0.07833
|
|
73 11D-2 -0.03921 0.01741 -0.01691 0.03071 0.04168
|
|
74 12D 0 0.07859 -0.32379 0.14456 0.48869 0.35327
|
|
75 12D+1 0.03548 0.01387 -0.25542 0.10958 0.07256
|
|
76 12D-1 -0.10480 0.26054 -0.18738 -0.12041 -0.23537
|
|
77 12D+2 0.26665 -0.45437 -0.09016 -0.15557 -0.28529
|
|
78 12D-2 -0.12882 0.05868 -0.17656 0.10699 0.08725
|
|
79 13F 0 0.00074 -0.00087 0.00237 -0.00132 0.00126
|
|
80 13F+1 -0.00092 0.00092 -0.00164 0.00097 0.00135
|
|
81 13F-1 -0.00150 -0.00143 -0.00298 -0.00127 -0.00391
|
|
82 13F+2 -0.00135 -0.00059 -0.00115 -0.00108 0.00058
|
|
83 13F-2 -0.00005 -0.00007 0.00260 -0.00070 -0.00034
|
|
84 13F+3 0.00249 -0.00034 -0.00034 -0.00271 -0.00135
|
|
85 13F-3 -0.00100 -0.00176 -0.00148 0.00207 0.00224
|
|
86 14F 0 0.00408 0.00048 0.01823 0.01981 -0.00259
|
|
87 14F+1 -0.01844 0.00003 -0.01537 0.00791 0.00211
|
|
88 14F-1 0.00448 0.01173 -0.02845 -0.01471 -0.01791
|
|
89 14F+2 -0.00061 0.02227 -0.01126 0.02581 0.01129
|
|
90 14F-2 0.01850 -0.00649 0.00879 -0.00659 0.00187
|
|
91 14F+3 -0.01151 -0.00813 0.02732 -0.01725 -0.02920
|
|
92 14F-3 -0.02103 -0.00676 -0.01259 0.03038 -0.00935
|
|
93 3 H 1S 0.00077 -0.00006 0.00709 -0.01071 -0.00020
|
|
94 2S -0.25754 -0.30546 -0.64153 -0.42506 0.51195
|
|
95 3S -1.05069 -1.99403 -2.66434 -1.62571 3.12482
|
|
96 4S -0.41780 -2.08269 -1.20039 -1.84972 3.39038
|
|
97 5PX -0.00323 -0.00146 0.00478 0.00356 -0.00397
|
|
98 5PY 0.00567 0.00843 0.00272 -0.00193 -0.00360
|
|
99 5PZ -0.00014 0.00245 0.00876 0.00681 -0.00665
|
|
100 6PX 0.04963 0.05789 0.02667 0.00992 -0.02946
|
|
101 6PY -0.01200 -0.03520 0.07841 0.09878 -0.05603
|
|
102 6PZ 0.09636 0.08408 0.23881 -0.00631 -0.14557
|
|
103 7PX 0.34210 0.22542 -0.10596 -0.05938 -0.00164
|
|
104 7PY -0.11129 -0.30780 0.08044 0.24075 -0.13540
|
|
105 7PZ 0.20049 0.29455 0.97844 -0.32275 -0.63946
|
|
106 8D 0 -0.00452 -0.00165 -0.01003 -0.00010 0.00718
|
|
107 8D+1 -0.00203 -0.00336 -0.00536 -0.00346 0.00619
|
|
108 8D-1 -0.00232 -0.00111 -0.00851 -0.00429 0.00607
|
|
109 8D+2 -0.00010 0.00097 0.00183 0.00070 0.00127
|
|
110 8D-2 -0.00034 -0.00070 -0.00178 -0.00159 0.00205
|
|
111 9D 0 -0.01086 -0.01235 -0.08125 0.09052 0.02433
|
|
112 9D+1 -0.02038 -0.00773 0.00452 0.05818 -0.03929
|
|
113 9D-1 0.01182 0.06183 -0.01720 0.02641 -0.00657
|
|
114 9D+2 -0.04818 -0.06079 0.01273 0.03357 -0.01396
|
|
115 9D-2 -0.00681 0.01093 0.01544 -0.00688 -0.00733
|
|
116 4 H 1S -0.00750 0.00232 0.00929 -0.00180 -0.00214
|
|
117 2S -0.46496 -0.20209 -0.11480 0.68909 -0.58808
|
|
118 3S -1.52913 -1.80537 -0.45392 3.14628 -3.27469
|
|
119 4S -0.41977 -1.99785 -0.05367 2.44316 -2.68220
|
|
120 5PX -0.00351 -0.00195 -0.00086 0.00968 -0.00971
|
|
121 5PY 0.00643 0.00592 0.00244 0.00033 0.00008
|
|
122 5PZ 0.00143 0.00094 -0.00148 0.00675 -0.00554
|
|
123 6PX -0.11948 -0.09395 -0.11884 0.18457 -0.17456
|
|
124 6PY -0.04246 0.00797 -0.01077 -0.08266 0.12758
|
|
125 6PZ -0.06216 -0.03525 0.00123 0.01258 0.00791
|
|
126 7PX -0.09104 -0.23227 -0.61991 0.69284 -0.65734
|
|
127 7PY -0.61305 0.08618 0.03153 -0.34086 0.47883
|
|
128 7PZ -0.13851 -0.18014 0.10555 -0.22621 0.21335
|
|
129 8D 0 0.00321 0.00186 0.00109 -0.00374 0.00591
|
|
130 8D+1 -0.00429 -0.00260 0.00021 0.00547 -0.00523
|
|
131 8D-1 0.00012 0.00083 0.00079 -0.00155 0.00240
|
|
132 8D+2 -0.00409 -0.00258 -0.00558 0.00939 -0.00672
|
|
133 8D-2 0.00157 0.00321 0.00120 -0.00645 0.00847
|
|
134 9D 0 -0.05675 -0.02576 0.04432 -0.05256 0.04138
|
|
135 9D+1 -0.00047 -0.00041 -0.02348 -0.04848 0.06326
|
|
136 9D-1 -0.01280 -0.01207 -0.02878 0.00698 0.00732
|
|
137 9D+2 -0.05964 -0.00322 -0.05697 -0.01136 0.01152
|
|
138 9D-2 -0.11671 -0.00378 0.04023 0.00031 0.05034
|
|
139 5 H 1S 0.00077 0.00006 0.00709 -0.01071 0.00020
|
|
140 2S -0.25754 0.30546 -0.64153 -0.42506 -0.51195
|
|
141 3S -1.05069 1.99403 -2.66434 -1.62571 -3.12482
|
|
142 4S -0.41780 2.08269 -1.20039 -1.84972 -3.39038
|
|
143 5PX 0.00323 -0.00146 -0.00478 -0.00356 -0.00397
|
|
144 5PY -0.00567 0.00843 -0.00272 0.00193 -0.00360
|
|
145 5PZ -0.00014 -0.00245 0.00876 0.00681 0.00665
|
|
146 6PX -0.04963 0.05789 -0.02667 -0.00992 -0.02946
|
|
147 6PY 0.01200 -0.03520 -0.07841 -0.09878 -0.05603
|
|
148 6PZ 0.09636 -0.08408 0.23881 -0.00631 0.14557
|
|
149 7PX -0.34210 0.22542 0.10596 0.05938 -0.00164
|
|
150 7PY 0.11129 -0.30780 -0.08044 -0.24075 -0.13540
|
|
151 7PZ 0.20049 -0.29455 0.97844 -0.32275 0.63946
|
|
152 8D 0 -0.00452 0.00165 -0.01003 -0.00010 -0.00718
|
|
153 8D+1 0.00203 -0.00336 0.00536 0.00346 0.00619
|
|
154 8D-1 0.00232 -0.00111 0.00851 0.00429 0.00607
|
|
155 8D+2 -0.00010 -0.00097 0.00183 0.00070 -0.00127
|
|
156 8D-2 -0.00034 0.00070 -0.00178 -0.00159 -0.00205
|
|
157 9D 0 -0.01086 0.01235 -0.08125 0.09052 -0.02433
|
|
158 9D+1 0.02038 -0.00773 -0.00452 -0.05818 -0.03929
|
|
159 9D-1 -0.01182 0.06183 0.01720 -0.02641 -0.00657
|
|
160 9D+2 -0.04818 0.06079 0.01273 0.03357 0.01396
|
|
161 9D-2 -0.00681 -0.01093 0.01544 -0.00688 0.00733
|
|
162 6 H 1S -0.00750 -0.00232 0.00929 -0.00180 0.00214
|
|
163 2S -0.46496 0.20209 -0.11480 0.68909 0.58808
|
|
164 3S -1.52913 1.80537 -0.45392 3.14628 3.27469
|
|
165 4S -0.41977 1.99785 -0.05367 2.44316 2.68220
|
|
166 5PX 0.00351 -0.00195 0.00086 -0.00968 -0.00971
|
|
167 5PY -0.00643 0.00592 -0.00244 -0.00033 0.00008
|
|
168 5PZ 0.00143 -0.00094 -0.00148 0.00675 0.00554
|
|
169 6PX 0.11948 -0.09395 0.11884 -0.18457 -0.17456
|
|
170 6PY 0.04246 0.00797 0.01077 0.08266 0.12758
|
|
171 6PZ -0.06216 0.03525 0.00123 0.01258 -0.00791
|
|
172 7PX 0.09104 -0.23227 0.61991 -0.69284 -0.65734
|
|
173 7PY 0.61305 0.08618 -0.03153 0.34086 0.47883
|
|
174 7PZ -0.13851 0.18014 0.10555 -0.22621 -0.21335
|
|
175 8D 0 0.00321 -0.00186 0.00109 -0.00374 -0.00591
|
|
176 8D+1 0.00429 -0.00260 -0.00021 -0.00547 -0.00523
|
|
177 8D-1 -0.00012 0.00083 -0.00079 0.00155 0.00240
|
|
178 8D+2 -0.00409 0.00258 -0.00558 0.00939 0.00672
|
|
179 8D-2 0.00157 -0.00321 0.00120 -0.00645 -0.00847
|
|
180 9D 0 -0.05675 0.02576 0.04432 -0.05256 -0.04138
|
|
181 9D+1 0.00047 -0.00041 0.02348 0.04848 0.06326
|
|
182 9D-1 0.01280 -0.01207 0.02878 -0.00698 0.00732
|
|
183 9D+2 -0.05964 0.00322 -0.05697 -0.01136 -0.01152
|
|
184 9D-2 -0.11671 0.00378 0.04023 0.00031 -0.05034
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.20175 0.20999 0.24246 0.26953 0.29546
|
|
1 1 N 1S -0.00432 0.02080 0.01703 0.00357 0.00724
|
|
2 2S 0.00574 -0.04837 -0.08308 -0.02470 -0.00743
|
|
3 3S 0.00126 -0.01930 -0.05627 -0.01554 0.00245
|
|
4 4S -0.23430 2.02505 4.99673 0.93655 -0.52229
|
|
5 5S -1.05724 1.36623 26.16143 -0.49647 -1.76705
|
|
6 6PX -0.05427 0.01032 0.00465 0.02907 0.00487
|
|
7 6PY -0.00004 -0.00692 -0.01075 -0.00584 0.00304
|
|
8 6PZ -0.04904 -0.00652 -0.01352 0.04447 -0.00009
|
|
9 7PX 0.03240 -0.03296 -0.08186 -0.03798 0.00066
|
|
10 7PY 0.01119 -0.00070 0.02084 -0.00468 0.02721
|
|
11 7PZ 0.00929 0.02952 0.08968 -0.00020 0.00836
|
|
12 8PX -0.01021 -0.42334 -0.25670 0.25360 -0.24154
|
|
13 8PY 0.07476 -1.12865 -0.73905 -0.48278 0.18962
|
|
14 8PZ 0.32987 0.26728 0.21451 0.44259 0.47827
|
|
15 9PX 0.32150 -0.28604 0.42023 1.11202 -0.40621
|
|
16 9PY 0.05018 -0.79521 -6.96777 -0.06008 0.94769
|
|
17 9PZ 0.13310 -0.27962 -1.38666 1.78970 0.24717
|
|
18 10D 0 0.00390 0.00190 0.00227 -0.00340 0.00222
|
|
19 10D+1 -0.00054 0.00788 -0.00413 -0.00091 0.00745
|
|
20 10D-1 0.00319 -0.00189 -0.00096 -0.00213 -0.00458
|
|
21 10D+2 -0.00247 0.00244 0.00401 0.00412 0.00533
|
|
22 10D-2 -0.00197 -0.00003 -0.00017 -0.00558 0.00088
|
|
23 11D 0 0.02877 -0.03273 -0.00772 0.00052 -0.00327
|
|
24 11D+1 0.00322 -0.02743 0.10314 0.02617 -0.06836
|
|
25 11D-1 0.02663 0.02908 0.05302 0.02322 0.03697
|
|
26 11D+2 -0.02361 -0.02527 -0.01104 -0.00512 -0.03520
|
|
27 11D-2 0.04517 -0.01507 -0.02484 -0.00242 -0.00747
|
|
28 12D 0 -0.27802 -0.31182 -0.30058 0.66733 -0.19192
|
|
29 12D+1 0.03727 -0.49934 0.52611 0.09460 -0.89915
|
|
30 12D-1 0.06128 0.10047 0.27210 0.25057 0.39012
|
|
31 12D+2 0.10864 -0.38650 -0.36204 -0.59697 -0.36237
|
|
32 12D-2 0.41260 -0.01782 -0.06746 0.44090 -0.09258
|
|
33 13F 0 0.00237 -0.00057 0.00310 -0.00046 0.00082
|
|
34 13F+1 -0.00270 0.00099 0.00212 0.00158 0.00073
|
|
35 13F-1 0.00184 0.00039 0.00349 0.00095 -0.00310
|
|
36 13F+2 0.00009 -0.00185 -0.00160 0.00232 0.00003
|
|
37 13F-2 -0.00024 0.00135 0.00363 0.00064 0.00028
|
|
38 13F+3 -0.00044 -0.00065 -0.00379 -0.00644 0.00191
|
|
39 13F-3 -0.00252 0.00269 0.00458 0.00224 -0.00099
|
|
40 14F 0 -0.02373 -0.00035 0.03643 0.03565 -0.03274
|
|
41 14F+1 0.03735 -0.00255 0.04859 -0.00919 -0.04528
|
|
42 14F-1 -0.00188 0.01914 0.05707 0.04465 0.03058
|
|
43 14F+2 0.00680 0.03043 -0.02271 -0.03905 -0.00767
|
|
44 14F-2 0.00868 -0.03270 0.03511 0.00679 -0.02854
|
|
45 14F+3 0.02009 -0.00383 -0.00885 0.02658 -0.01483
|
|
46 14F-3 0.01339 0.00123 0.04736 -0.02207 -0.00937
|
|
47 2 N 1S -0.00432 -0.02080 -0.01703 -0.00357 0.00724
|
|
48 2S 0.00574 0.04837 0.08308 0.02470 -0.00743
|
|
49 3S 0.00126 0.01930 0.05627 0.01554 0.00245
|
|
50 4S -0.23430 -2.02505 -4.99673 -0.93655 -0.52229
|
|
51 5S -1.05724 -1.36623 -26.16143 0.49647 -1.76705
|
|
52 6PX 0.05427 0.01032 0.00465 0.02907 -0.00487
|
|
53 6PY 0.00004 -0.00692 -0.01075 -0.00584 -0.00304
|
|
54 6PZ -0.04904 0.00652 0.01352 -0.04447 -0.00009
|
|
55 7PX -0.03240 -0.03296 -0.08186 -0.03798 -0.00066
|
|
56 7PY -0.01119 -0.00070 0.02084 -0.00468 -0.02721
|
|
57 7PZ 0.00929 -0.02952 -0.08968 0.00020 0.00836
|
|
58 8PX 0.01021 -0.42334 -0.25670 0.25360 0.24154
|
|
59 8PY -0.07476 -1.12865 -0.73905 -0.48278 -0.18962
|
|
60 8PZ 0.32987 -0.26728 -0.21451 -0.44259 0.47827
|
|
61 9PX -0.32150 -0.28604 0.42023 1.11202 0.40621
|
|
62 9PY -0.05018 -0.79521 -6.96777 -0.06008 -0.94769
|
|
63 9PZ 0.13310 0.27962 1.38666 -1.78970 0.24717
|
|
64 10D 0 0.00390 -0.00190 -0.00227 0.00340 0.00222
|
|
65 10D+1 0.00054 0.00788 -0.00413 -0.00091 -0.00745
|
|
66 10D-1 -0.00319 -0.00189 -0.00096 -0.00213 0.00458
|
|
67 10D+2 -0.00247 -0.00244 -0.00401 -0.00412 0.00533
|
|
68 10D-2 -0.00197 0.00003 0.00017 0.00558 0.00088
|
|
69 11D 0 0.02877 0.03273 0.00772 -0.00052 -0.00327
|
|
70 11D+1 -0.00322 -0.02743 0.10314 0.02617 0.06836
|
|
71 11D-1 -0.02663 0.02908 0.05302 0.02322 -0.03697
|
|
72 11D+2 -0.02361 0.02527 0.01104 0.00512 -0.03520
|
|
73 11D-2 0.04517 0.01507 0.02484 0.00242 -0.00747
|
|
74 12D 0 -0.27802 0.31182 0.30058 -0.66733 -0.19192
|
|
75 12D+1 -0.03727 -0.49934 0.52611 0.09460 0.89915
|
|
76 12D-1 -0.06128 0.10047 0.27210 0.25057 -0.39012
|
|
77 12D+2 0.10864 0.38650 0.36204 0.59697 -0.36237
|
|
78 12D-2 0.41260 0.01782 0.06746 -0.44090 -0.09258
|
|
79 13F 0 0.00237 0.00057 -0.00310 0.00046 0.00082
|
|
80 13F+1 0.00270 0.00099 0.00212 0.00158 -0.00073
|
|
81 13F-1 -0.00184 0.00039 0.00349 0.00095 0.00310
|
|
82 13F+2 0.00009 0.00185 0.00160 -0.00232 0.00003
|
|
83 13F-2 -0.00024 -0.00135 -0.00363 -0.00064 0.00028
|
|
84 13F+3 0.00044 -0.00065 -0.00379 -0.00644 -0.00191
|
|
85 13F-3 0.00252 0.00269 0.00458 0.00224 0.00099
|
|
86 14F 0 -0.02373 0.00035 -0.03643 -0.03565 -0.03274
|
|
87 14F+1 -0.03735 -0.00255 0.04859 -0.00919 0.04528
|
|
88 14F-1 0.00188 0.01914 0.05707 0.04465 -0.03058
|
|
89 14F+2 0.00680 -0.03043 0.02271 0.03905 -0.00767
|
|
90 14F-2 0.00868 0.03270 -0.03511 -0.00679 -0.02854
|
|
91 14F+3 -0.02009 -0.00383 -0.00885 0.02658 0.01483
|
|
92 14F-3 -0.01339 0.00123 0.04736 -0.02207 0.00937
|
|
93 3 H 1S 0.01510 0.01944 0.00518 -0.00900 0.01307
|
|
94 2S -0.03471 0.08347 -0.67243 -0.58310 0.03413
|
|
95 3S -1.97266 0.31325 -4.13545 0.42186 0.87375
|
|
96 4S -1.16360 0.20680 1.00489 -0.34205 -0.01563
|
|
97 5PX -0.00042 -0.00335 0.00516 0.00327 -0.00568
|
|
98 5PY 0.00552 -0.00155 0.00269 0.00132 0.00213
|
|
99 5PZ 0.00099 0.00091 0.00347 0.00664 0.00065
|
|
100 6PX -0.03681 0.12599 -0.01554 0.02666 0.18540
|
|
101 6PY -0.00600 0.00791 0.10062 -0.02382 -0.13414
|
|
102 6PZ 0.16462 0.03414 0.34011 -0.04927 0.00275
|
|
103 7PX 0.14664 0.92368 -0.27155 -0.37327 1.56947
|
|
104 7PY 0.22866 0.14722 0.61133 -0.95911 -1.13198
|
|
105 7PZ 1.73410 0.45752 1.70105 -1.23987 0.22895
|
|
106 8D 0 -0.00569 -0.00095 -0.01537 0.00037 0.00175
|
|
107 8D+1 0.00018 -0.00101 -0.00201 -0.00128 -0.00342
|
|
108 8D-1 -0.00234 0.00034 -0.00849 0.00062 0.00235
|
|
109 8D+2 0.00038 -0.00659 -0.00077 0.00141 -0.00540
|
|
110 8D-2 0.00116 0.00208 -0.00161 -0.00090 0.00252
|
|
111 9D 0 -0.13847 -0.02230 -0.10597 0.09069 -0.03989
|
|
112 9D+1 -0.00404 -0.13450 0.00566 0.04624 -0.17812
|
|
113 9D-1 -0.08721 -0.03118 -0.06546 0.14486 0.12066
|
|
114 9D+2 -0.00761 0.00482 0.05851 -0.02644 -0.07964
|
|
115 9D-2 0.00137 -0.07399 0.05569 0.01227 -0.06864
|
|
116 4 H 1S -0.00758 0.02638 0.01025 0.02527 0.02267
|
|
117 2S -0.01814 -0.01378 -0.67426 0.30432 0.26609
|
|
118 3S 3.12430 0.41817 -2.71384 0.07959 1.88711
|
|
119 4S 1.43704 -0.27403 0.68409 0.48829 0.08913
|
|
120 5PX 0.00044 -0.00334 -0.00379 0.00033 0.00108
|
|
121 5PY -0.00366 -0.00176 0.00158 -0.00296 -0.00202
|
|
122 5PZ 0.00019 0.00344 -0.00434 0.00235 0.00573
|
|
123 6PX 0.18993 -0.03936 -0.30167 -0.13765 0.07171
|
|
124 6PY -0.00876 0.04699 0.08680 0.10832 -0.00965
|
|
125 6PZ -0.01030 -0.15403 0.02351 0.04408 -0.13296
|
|
126 7PX 1.82519 -0.21759 -1.07835 -1.52092 0.17221
|
|
127 7PY -0.34111 0.19255 0.06614 0.99167 0.03166
|
|
128 7PZ 0.35828 -0.86078 0.54802 -0.10270 -1.18428
|
|
129 8D 0 -0.00222 -0.00282 0.00923 0.00377 -0.00786
|
|
130 8D+1 0.00201 -0.00433 -0.00208 0.00284 0.00016
|
|
131 8D-1 0.00081 -0.00196 0.00241 -0.00025 -0.00163
|
|
132 8D+2 0.00892 -0.00174 -0.01012 -0.00371 -0.00151
|
|
133 8D-2 -0.00310 0.00177 0.00677 0.00318 -0.00316
|
|
134 9D 0 -0.06983 0.01891 0.08387 0.11441 -0.00878
|
|
135 9D+1 0.01877 -0.13288 0.03357 -0.04233 -0.14767
|
|
136 9D-1 -0.00683 0.09178 -0.05630 -0.00340 0.01871
|
|
137 9D+2 0.11215 -0.00535 -0.07218 -0.08514 0.04406
|
|
138 9D-2 -0.09528 0.02614 0.02199 0.14172 0.04543
|
|
139 5 H 1S 0.01510 -0.01944 -0.00518 0.00900 0.01307
|
|
140 2S -0.03471 -0.08347 0.67243 0.58310 0.03413
|
|
141 3S -1.97266 -0.31325 4.13545 -0.42186 0.87375
|
|
142 4S -1.16360 -0.20680 -1.00489 0.34205 -0.01563
|
|
143 5PX 0.00042 -0.00335 0.00516 0.00327 0.00568
|
|
144 5PY -0.00552 -0.00155 0.00269 0.00132 -0.00213
|
|
145 5PZ 0.00099 -0.00091 -0.00347 -0.00664 0.00065
|
|
146 6PX 0.03681 0.12599 -0.01554 0.02666 -0.18540
|
|
147 6PY 0.00600 0.00791 0.10062 -0.02382 0.13414
|
|
148 6PZ 0.16462 -0.03414 -0.34011 0.04927 0.00275
|
|
149 7PX -0.14664 0.92368 -0.27155 -0.37327 -1.56947
|
|
150 7PY -0.22866 0.14722 0.61133 -0.95911 1.13198
|
|
151 7PZ 1.73410 -0.45752 -1.70105 1.23987 0.22895
|
|
152 8D 0 -0.00569 0.00095 0.01537 -0.00037 0.00175
|
|
153 8D+1 -0.00018 -0.00101 -0.00201 -0.00128 0.00342
|
|
154 8D-1 0.00234 0.00034 -0.00849 0.00062 -0.00235
|
|
155 8D+2 0.00038 0.00659 0.00077 -0.00141 -0.00540
|
|
156 8D-2 0.00116 -0.00208 0.00161 0.00090 0.00252
|
|
157 9D 0 -0.13847 0.02230 0.10597 -0.09069 -0.03989
|
|
158 9D+1 0.00404 -0.13450 0.00566 0.04624 0.17812
|
|
159 9D-1 0.08721 -0.03118 -0.06546 0.14486 -0.12066
|
|
160 9D+2 -0.00761 -0.00482 -0.05851 0.02644 -0.07964
|
|
161 9D-2 0.00137 0.07399 -0.05569 -0.01227 -0.06864
|
|
162 6 H 1S -0.00758 -0.02638 -0.01025 -0.02527 0.02267
|
|
163 2S -0.01814 0.01378 0.67426 -0.30432 0.26609
|
|
164 3S 3.12430 -0.41817 2.71384 -0.07959 1.88711
|
|
165 4S 1.43704 0.27403 -0.68409 -0.48829 0.08913
|
|
166 5PX -0.00044 -0.00334 -0.00379 0.00033 -0.00108
|
|
167 5PY 0.00366 -0.00176 0.00158 -0.00296 0.00202
|
|
168 5PZ 0.00019 -0.00344 0.00434 -0.00235 0.00573
|
|
169 6PX -0.18993 -0.03936 -0.30167 -0.13765 -0.07171
|
|
170 6PY 0.00876 0.04699 0.08680 0.10832 0.00965
|
|
171 6PZ -0.01030 0.15403 -0.02351 -0.04408 -0.13296
|
|
172 7PX -1.82519 -0.21759 -1.07835 -1.52092 -0.17221
|
|
173 7PY 0.34111 0.19255 0.06614 0.99167 -0.03166
|
|
174 7PZ 0.35828 0.86078 -0.54802 0.10270 -1.18428
|
|
175 8D 0 -0.00222 0.00282 -0.00923 -0.00377 -0.00786
|
|
176 8D+1 -0.00201 -0.00433 -0.00208 0.00284 -0.00016
|
|
177 8D-1 -0.00081 -0.00196 0.00241 -0.00025 0.00163
|
|
178 8D+2 0.00892 0.00174 0.01012 0.00371 -0.00151
|
|
179 8D-2 -0.00310 -0.00177 -0.00677 -0.00318 -0.00316
|
|
180 9D 0 -0.06983 -0.01891 -0.08387 -0.11441 -0.00878
|
|
181 9D+1 -0.01877 -0.13288 0.03357 -0.04233 0.14767
|
|
182 9D-1 0.00683 0.09178 -0.05630 -0.00340 -0.01871
|
|
183 9D+2 0.11215 0.00535 0.07218 0.08514 0.04406
|
|
184 9D-2 -0.09528 -0.02614 -0.02199 -0.14172 0.04543
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.30085 0.30512 0.34727 0.35771 0.35840
|
|
1 1 N 1S 0.01015 -0.01361 0.04396 0.00579 -0.02089
|
|
2 2S -0.00413 0.03735 -0.19387 0.00811 0.03324
|
|
3 3S 0.00296 0.00388 -0.07430 0.01494 -0.00884
|
|
4 4S 0.11610 0.01714 1.70202 -0.39386 0.48045
|
|
5 5S -1.89755 2.65430 11.91935 -2.89840 13.94817
|
|
6 6PX -0.02003 0.01347 -0.01544 0.04902 -0.02746
|
|
7 6PY -0.03202 -0.01981 0.09710 0.00151 -0.03119
|
|
8 6PZ -0.00478 0.00611 0.01809 -0.02588 0.06037
|
|
9 7PX -0.02871 -0.03407 -0.06114 0.04893 -0.08798
|
|
10 7PY -0.02763 -0.04315 0.11859 -0.04846 -0.06137
|
|
11 7PZ 0.02208 -0.03768 0.01030 -0.09972 0.07306
|
|
12 8PX -0.18392 -0.72471 -0.43174 1.43999 -0.45827
|
|
13 8PY -0.86115 0.92324 -2.82217 0.11420 0.69543
|
|
14 8PZ 0.01941 -0.00177 0.67696 -0.29895 0.61964
|
|
15 9PX -0.85469 0.19100 -0.00249 2.63881 -0.40499
|
|
16 9PY -0.95766 0.77329 -5.16973 0.67483 -0.72999
|
|
17 9PZ -0.25015 0.64748 -0.46749 0.11066 3.67746
|
|
18 10D 0 -0.00145 -0.00105 -0.00354 0.00364 0.00607
|
|
19 10D+1 0.00258 0.00071 0.00121 -0.00132 0.00268
|
|
20 10D-1 0.00745 0.00352 0.00529 0.00147 -0.00499
|
|
21 10D+2 -0.00223 0.00639 -0.00405 0.00021 0.00331
|
|
22 10D-2 0.00279 0.00776 0.00037 0.00032 0.00161
|
|
23 11D 0 0.01036 -0.01660 -0.03800 -0.04890 -0.05811
|
|
24 11D+1 -0.01689 -0.00500 -0.01690 0.00309 -0.02433
|
|
25 11D-1 -0.04617 -0.05813 -0.02921 -0.01429 0.06099
|
|
26 11D+2 0.00868 -0.04215 -0.06356 -0.02505 0.00774
|
|
27 11D-2 -0.03103 -0.07808 -0.01322 0.00480 -0.00692
|
|
28 12D 0 0.16677 0.08818 -0.17198 0.02056 -0.11714
|
|
29 12D+1 -0.38338 -0.03887 -0.05341 0.12867 -0.15488
|
|
30 12D-1 -0.50825 -0.46721 -0.43734 0.05014 1.20773
|
|
31 12D+2 0.10073 -0.11146 -0.45797 -0.18166 -0.00782
|
|
32 12D-2 -0.45566 -0.90463 -0.13994 0.32021 -0.04995
|
|
33 13F 0 -0.00095 -0.00035 -0.00102 0.00402 0.00236
|
|
34 13F+1 0.00148 0.00210 -0.00062 -0.00421 -0.00189
|
|
35 13F-1 0.00496 0.00119 0.00364 -0.00048 -0.00181
|
|
36 13F+2 -0.00231 0.00176 -0.00248 -0.00141 -0.00159
|
|
37 13F-2 0.00114 0.00045 0.00369 -0.00306 0.00200
|
|
38 13F+3 -0.00046 0.00109 0.00304 0.00253 0.00178
|
|
39 13F-3 -0.00102 -0.00049 0.00307 -0.00148 0.00040
|
|
40 14F 0 0.02884 0.01120 0.02876 -0.06099 -0.03241
|
|
41 14F+1 -0.01673 -0.01819 0.02798 0.02780 0.03980
|
|
42 14F-1 -0.04018 -0.04212 -0.00932 -0.02563 0.07888
|
|
43 14F+2 0.03702 -0.01948 0.02692 0.04217 0.01129
|
|
44 14F-2 -0.04016 0.00323 -0.02634 0.04443 -0.01714
|
|
45 14F+3 0.00888 0.04402 -0.01369 0.00124 -0.03042
|
|
46 14F-3 0.02210 0.10511 0.05115 -0.01085 0.03318
|
|
47 2 N 1S 0.01015 0.01361 -0.04396 0.00579 0.02089
|
|
48 2S -0.00413 -0.03735 0.19387 0.00811 -0.03324
|
|
49 3S 0.00296 -0.00388 0.07430 0.01494 0.00884
|
|
50 4S 0.11610 -0.01714 -1.70202 -0.39386 -0.48045
|
|
51 5S -1.89755 -2.65430 -11.91935 -2.89840 -13.94817
|
|
52 6PX 0.02003 0.01347 -0.01544 -0.04902 -0.02746
|
|
53 6PY 0.03202 -0.01981 0.09710 -0.00151 -0.03119
|
|
54 6PZ -0.00478 -0.00611 -0.01809 -0.02588 -0.06037
|
|
55 7PX 0.02871 -0.03407 -0.06114 -0.04893 -0.08798
|
|
56 7PY 0.02763 -0.04315 0.11859 0.04846 -0.06137
|
|
57 7PZ 0.02208 0.03768 -0.01030 -0.09972 -0.07306
|
|
58 8PX 0.18392 -0.72471 -0.43174 -1.43999 -0.45827
|
|
59 8PY 0.86115 0.92324 -2.82217 -0.11420 0.69543
|
|
60 8PZ 0.01941 0.00177 -0.67696 -0.29895 -0.61964
|
|
61 9PX 0.85469 0.19100 -0.00249 -2.63881 -0.40499
|
|
62 9PY 0.95766 0.77329 -5.16973 -0.67483 -0.72999
|
|
63 9PZ -0.25015 -0.64748 0.46749 0.11066 -3.67746
|
|
64 10D 0 -0.00145 0.00105 0.00354 0.00364 -0.00607
|
|
65 10D+1 -0.00258 0.00071 0.00121 0.00132 0.00268
|
|
66 10D-1 -0.00745 0.00352 0.00529 -0.00147 -0.00499
|
|
67 10D+2 -0.00223 -0.00639 0.00405 0.00021 -0.00331
|
|
68 10D-2 0.00279 -0.00776 -0.00037 0.00032 -0.00161
|
|
69 11D 0 0.01036 0.01660 0.03800 -0.04890 0.05811
|
|
70 11D+1 0.01689 -0.00500 -0.01690 -0.00309 -0.02433
|
|
71 11D-1 0.04617 -0.05813 -0.02921 0.01429 0.06099
|
|
72 11D+2 0.00868 0.04215 0.06356 -0.02505 -0.00774
|
|
73 11D-2 -0.03103 0.07808 0.01322 0.00480 0.00692
|
|
74 12D 0 0.16677 -0.08818 0.17198 0.02056 0.11714
|
|
75 12D+1 0.38338 -0.03887 -0.05341 -0.12867 -0.15488
|
|
76 12D-1 0.50825 -0.46721 -0.43734 -0.05014 1.20773
|
|
77 12D+2 0.10073 0.11146 0.45797 -0.18166 0.00782
|
|
78 12D-2 -0.45566 0.90463 0.13994 0.32021 0.04995
|
|
79 13F 0 -0.00095 0.00035 0.00102 0.00402 -0.00236
|
|
80 13F+1 -0.00148 0.00210 -0.00062 0.00421 -0.00189
|
|
81 13F-1 -0.00496 0.00119 0.00364 0.00048 -0.00181
|
|
82 13F+2 -0.00231 -0.00176 0.00248 -0.00141 0.00159
|
|
83 13F-2 0.00114 -0.00045 -0.00369 -0.00306 -0.00200
|
|
84 13F+3 0.00046 0.00109 0.00304 -0.00253 0.00178
|
|
85 13F-3 0.00102 -0.00049 0.00307 0.00148 0.00040
|
|
86 14F 0 0.02884 -0.01120 -0.02876 -0.06099 0.03241
|
|
87 14F+1 0.01673 -0.01819 0.02798 -0.02780 0.03980
|
|
88 14F-1 0.04018 -0.04212 -0.00932 0.02563 0.07888
|
|
89 14F+2 0.03702 0.01948 -0.02692 0.04217 -0.01129
|
|
90 14F-2 -0.04016 -0.00323 0.02634 0.04443 0.01714
|
|
91 14F+3 -0.00888 0.04402 -0.01369 -0.00124 -0.03042
|
|
92 14F-3 -0.02210 0.10511 0.05115 0.01085 0.03318
|
|
93 3 H 1S 0.03069 -0.00061 0.00099 0.02401 0.00066
|
|
94 2S 0.29168 0.10395 -0.00161 0.15118 -0.50615
|
|
95 3S 1.98421 1.45335 1.40795 3.10230 -2.25089
|
|
96 4S 0.13147 -0.74652 1.93844 0.00012 -0.82983
|
|
97 5PX -0.00364 -0.00268 -0.00196 0.01034 -0.00311
|
|
98 5PY -0.00600 -0.00350 -0.00393 0.00121 0.00137
|
|
99 5PZ 0.00566 -0.00269 0.00257 0.00352 -0.00466
|
|
100 6PX 0.07235 0.06561 0.00933 -0.27168 0.03309
|
|
101 6PY 0.19315 0.03452 0.20429 -0.09130 -0.15390
|
|
102 6PZ -0.11586 -0.08907 -0.07240 -0.12718 0.09671
|
|
103 7PX 0.67081 0.02881 -0.23681 -2.34835 -0.83966
|
|
104 7PY 1.77494 -0.03314 1.43797 -0.40640 -2.27116
|
|
105 7PZ -0.25753 -1.46975 -1.63170 -0.31710 -0.44950
|
|
106 8D 0 0.00203 0.00384 -0.00285 0.01031 -0.00394
|
|
107 8D+1 0.00083 -0.00167 -0.00284 0.00487 -0.00780
|
|
108 8D-1 0.00224 -0.00074 -0.00601 0.00680 0.00202
|
|
109 8D+2 -0.00145 0.00064 -0.00230 -0.00438 -0.00623
|
|
110 8D-2 -0.00029 -0.00347 0.00078 0.00501 0.00192
|
|
111 9D 0 0.12499 0.12623 0.18884 -0.10079 -0.01478
|
|
112 9D+1 -0.07952 -0.02473 0.04941 0.28437 0.12399
|
|
113 9D-1 -0.26684 0.02850 -0.10422 0.06754 0.17012
|
|
114 9D+2 0.08997 -0.00662 0.10403 0.10806 -0.05554
|
|
115 9D-2 -0.08720 0.04457 -0.06725 0.05049 0.09645
|
|
116 4 H 1S 0.00618 0.00505 -0.00994 -0.00729 -0.01106
|
|
117 2S 0.00844 -0.44711 -0.19729 0.49431 -0.31201
|
|
118 3S 0.10812 -2.58270 -0.78324 0.69744 -3.01039
|
|
119 4S 0.08923 -0.02324 0.66912 0.26646 -0.41598
|
|
120 5PX -0.00232 0.00061 -0.00256 0.00080 0.00365
|
|
121 5PY -0.00152 0.00914 0.00090 0.00367 -0.00071
|
|
122 5PZ 0.00067 0.00086 0.00370 -0.00144 0.00874
|
|
123 6PX 0.00852 -0.20043 -0.06427 0.02287 -0.12588
|
|
124 6PY -0.03103 -0.28494 0.07697 -0.06816 0.03166
|
|
125 6PZ -0.04852 -0.02184 -0.09812 -0.03539 -0.23333
|
|
126 7PX -0.26030 -1.62900 -0.06119 -1.45872 0.25267
|
|
127 7PY -0.45209 -2.17809 0.00887 -0.36805 -0.53233
|
|
128 7PZ -0.37160 -0.11835 -0.51121 -1.38202 -1.90356
|
|
129 8D 0 -0.00157 0.00124 0.00435 0.00236 0.00568
|
|
130 8D+1 0.00000 -0.00280 -0.00367 0.00677 -0.00659
|
|
131 8D-1 -0.00041 -0.00279 0.00131 0.00505 0.00591
|
|
132 8D+2 0.00053 -0.00768 -0.00603 0.00523 -0.00637
|
|
133 8D-2 -0.00184 -0.00512 0.00303 -0.00469 0.00456
|
|
134 9D 0 -0.01573 0.00357 -0.04498 -0.02848 -0.14169
|
|
135 9D+1 -0.04160 -0.00671 -0.08245 -0.20861 -0.21263
|
|
136 9D-1 0.01736 -0.08425 0.02521 0.00095 -0.03593
|
|
137 9D+2 -0.03410 -0.22453 0.00440 -0.17713 0.02596
|
|
138 9D-2 -0.03225 -0.20126 0.02712 -0.00505 -0.01933
|
|
139 5 H 1S 0.03069 0.00061 -0.00099 0.02401 -0.00066
|
|
140 2S 0.29168 -0.10395 0.00161 0.15118 0.50615
|
|
141 3S 1.98421 -1.45335 -1.40795 3.10230 2.25089
|
|
142 4S 0.13147 0.74652 -1.93844 0.00012 0.82983
|
|
143 5PX 0.00364 -0.00268 -0.00196 -0.01034 -0.00311
|
|
144 5PY 0.00600 -0.00350 -0.00393 -0.00121 0.00137
|
|
145 5PZ 0.00566 0.00269 -0.00257 0.00352 0.00466
|
|
146 6PX -0.07235 0.06561 0.00933 0.27168 0.03309
|
|
147 6PY -0.19315 0.03452 0.20429 0.09130 -0.15390
|
|
148 6PZ -0.11586 0.08907 0.07240 -0.12718 -0.09671
|
|
149 7PX -0.67081 0.02881 -0.23681 2.34835 -0.83966
|
|
150 7PY -1.77494 -0.03314 1.43797 0.40640 -2.27116
|
|
151 7PZ -0.25753 1.46975 1.63170 -0.31710 0.44950
|
|
152 8D 0 0.00203 -0.00384 0.00285 0.01031 0.00394
|
|
153 8D+1 -0.00083 -0.00167 -0.00284 -0.00487 -0.00780
|
|
154 8D-1 -0.00224 -0.00074 -0.00601 -0.00680 0.00202
|
|
155 8D+2 -0.00145 -0.00064 0.00230 -0.00438 0.00623
|
|
156 8D-2 -0.00029 0.00347 -0.00078 0.00501 -0.00192
|
|
157 9D 0 0.12499 -0.12623 -0.18884 -0.10079 0.01478
|
|
158 9D+1 0.07952 -0.02473 0.04941 -0.28437 0.12399
|
|
159 9D-1 0.26684 0.02850 -0.10422 -0.06754 0.17012
|
|
160 9D+2 0.08997 0.00662 -0.10403 0.10806 0.05554
|
|
161 9D-2 -0.08720 -0.04457 0.06725 0.05049 -0.09645
|
|
162 6 H 1S 0.00618 -0.00505 0.00994 -0.00729 0.01106
|
|
163 2S 0.00844 0.44711 0.19729 0.49431 0.31201
|
|
164 3S 0.10812 2.58270 0.78324 0.69744 3.01039
|
|
165 4S 0.08923 0.02324 -0.66912 0.26646 0.41598
|
|
166 5PX 0.00232 0.00061 -0.00256 -0.00080 0.00365
|
|
167 5PY 0.00152 0.00914 0.00090 -0.00367 -0.00071
|
|
168 5PZ 0.00067 -0.00086 -0.00370 -0.00144 -0.00874
|
|
169 6PX -0.00852 -0.20043 -0.06427 -0.02287 -0.12588
|
|
170 6PY 0.03103 -0.28494 0.07697 0.06816 0.03166
|
|
171 6PZ -0.04852 0.02184 0.09812 -0.03539 0.23333
|
|
172 7PX 0.26030 -1.62900 -0.06119 1.45872 0.25267
|
|
173 7PY 0.45209 -2.17809 0.00887 0.36805 -0.53233
|
|
174 7PZ -0.37160 0.11835 0.51121 -1.38202 1.90356
|
|
175 8D 0 -0.00157 -0.00124 -0.00435 0.00236 -0.00568
|
|
176 8D+1 0.00000 -0.00280 -0.00367 -0.00677 -0.00659
|
|
177 8D-1 0.00041 -0.00279 0.00131 -0.00505 0.00591
|
|
178 8D+2 0.00053 0.00768 0.00603 0.00523 0.00637
|
|
179 8D-2 -0.00184 0.00512 -0.00303 -0.00469 -0.00456
|
|
180 9D 0 -0.01573 -0.00357 0.04498 -0.02848 0.14169
|
|
181 9D+1 0.04160 -0.00671 -0.08245 0.20861 -0.21263
|
|
182 9D-1 -0.01736 -0.08425 0.02521 -0.00095 -0.03593
|
|
183 9D+2 -0.03410 0.22453 -0.00440 -0.17713 -0.02596
|
|
184 9D-2 -0.03225 0.20126 -0.02712 -0.00505 0.01933
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.36402 0.38231 0.38564 0.43521 0.44165
|
|
1 1 N 1S -0.01554 0.01495 -0.00931 -0.04366 0.03800
|
|
2 2S 0.04901 -0.01513 -0.00526 0.16233 -0.15710
|
|
3 3S 0.01108 0.01755 -0.02341 0.03810 -0.03811
|
|
4 4S 1.38128 -2.17688 1.31487 6.01816 -3.60340
|
|
5 5S 1.62873 -5.06486 13.01776 2.91796 -4.67481
|
|
6 6PX -0.00230 0.04516 -0.06105 0.02257 0.04197
|
|
7 6PY -0.03967 -0.02668 0.01317 0.03698 0.05947
|
|
8 6PZ 0.03598 -0.05375 0.02085 0.02286 -0.00663
|
|
9 7PX -0.06480 0.12417 -0.10285 -0.04431 0.23796
|
|
10 7PY 0.03090 -0.11056 0.04153 0.22045 -0.03143
|
|
11 7PZ 0.07763 -0.13265 0.09625 0.20853 -0.04425
|
|
12 8PX -0.20819 1.03368 -1.20170 -0.20289 1.69213
|
|
13 8PY -1.20780 -1.07872 0.67057 1.14500 -1.58464
|
|
14 8PZ 0.72102 -1.18875 0.52513 0.51137 -1.68838
|
|
15 9PX 2.13852 1.05597 -2.58159 -0.18884 0.36514
|
|
16 9PY -2.39487 -0.73514 -2.04865 1.06184 2.02064
|
|
17 9PZ 1.17564 -1.90429 -0.56195 -0.72899 1.43516
|
|
18 10D 0 -0.00227 -0.00466 -0.00234 -0.00196 0.00294
|
|
19 10D+1 0.00095 -0.00081 -0.00096 -0.00195 0.00540
|
|
20 10D-1 -0.00354 0.00320 -0.00208 -0.00154 0.00034
|
|
21 10D+2 -0.00912 0.00026 0.00136 0.00277 0.00393
|
|
22 10D-2 -0.00377 -0.00221 0.00377 0.00295 -0.00407
|
|
23 11D 0 0.01120 0.01450 0.05130 0.01791 -0.08198
|
|
24 11D+1 0.00453 -0.02348 0.02136 0.07815 -0.07179
|
|
25 11D-1 0.01516 -0.03153 0.06792 0.06796 -0.01471
|
|
26 11D+2 0.02846 -0.07839 -0.01011 0.01196 -0.25449
|
|
27 11D-2 0.02009 0.06273 -0.00219 -0.04983 0.04383
|
|
28 12D 0 0.04753 0.07604 0.34138 -0.13117 -0.75731
|
|
29 12D+1 -0.07860 0.04325 -0.00134 0.09950 -0.12162
|
|
30 12D-1 0.14973 0.00347 0.41482 -0.01520 0.91791
|
|
31 12D+2 0.31404 -0.24745 0.04903 -0.05163 -1.15118
|
|
32 12D-2 0.45580 0.43793 -0.03018 0.34417 -0.14139
|
|
33 13F 0 0.00178 -0.00446 0.00000 0.00466 -0.00450
|
|
34 13F+1 0.00248 -0.00032 0.00740 0.00620 -0.00268
|
|
35 13F-1 0.00192 -0.00516 0.00088 0.00770 0.00153
|
|
36 13F+2 -0.00508 0.00621 0.00319 -0.00231 0.00183
|
|
37 13F-2 0.00234 -0.00318 0.00324 -0.00055 -0.00336
|
|
38 13F+3 0.00271 0.00594 0.00001 -0.00369 0.00079
|
|
39 13F-3 0.00828 -0.00034 0.00307 0.00322 0.00231
|
|
40 14F 0 -0.00009 0.00763 0.05142 -0.03173 -0.06141
|
|
41 14F+1 0.00155 -0.08798 -0.03724 -0.00530 -0.06979
|
|
42 14F-1 0.02444 0.02133 0.09400 0.01289 0.05545
|
|
43 14F+2 0.01918 -0.02726 -0.09562 -0.02638 0.00511
|
|
44 14F-2 -0.03650 0.00113 -0.00304 0.07289 -0.00371
|
|
45 14F+3 -0.06332 -0.03160 -0.02085 0.01076 0.05237
|
|
46 14F-3 -0.02369 -0.07188 -0.02491 0.04368 0.04274
|
|
47 2 N 1S -0.01554 0.01495 0.00931 -0.04366 -0.03800
|
|
48 2S 0.04901 -0.01513 0.00526 0.16233 0.15710
|
|
49 3S 0.01108 0.01755 0.02341 0.03810 0.03811
|
|
50 4S 1.38128 -2.17688 -1.31487 6.01816 3.60340
|
|
51 5S 1.62873 -5.06486 -13.01776 2.91796 4.67481
|
|
52 6PX 0.00230 -0.04516 -0.06105 -0.02257 0.04197
|
|
53 6PY 0.03967 0.02668 0.01317 -0.03698 0.05947
|
|
54 6PZ 0.03598 -0.05375 -0.02085 0.02286 0.00663
|
|
55 7PX 0.06480 -0.12417 -0.10285 0.04431 0.23796
|
|
56 7PY -0.03090 0.11056 0.04153 -0.22045 -0.03143
|
|
57 7PZ 0.07763 -0.13265 -0.09625 0.20853 0.04425
|
|
58 8PX 0.20819 -1.03368 -1.20170 0.20289 1.69213
|
|
59 8PY 1.20780 1.07872 0.67057 -1.14500 -1.58464
|
|
60 8PZ 0.72102 -1.18875 -0.52513 0.51137 1.68838
|
|
61 9PX -2.13852 -1.05597 -2.58159 0.18884 0.36514
|
|
62 9PY 2.39487 0.73514 -2.04865 -1.06184 2.02064
|
|
63 9PZ 1.17564 -1.90429 0.56195 -0.72899 -1.43516
|
|
64 10D 0 -0.00227 -0.00466 0.00234 -0.00196 -0.00294
|
|
65 10D+1 -0.00095 0.00081 -0.00096 0.00195 0.00540
|
|
66 10D-1 0.00354 -0.00320 -0.00208 0.00154 0.00034
|
|
67 10D+2 -0.00912 0.00026 -0.00136 0.00277 -0.00393
|
|
68 10D-2 -0.00377 -0.00221 -0.00377 0.00295 0.00407
|
|
69 11D 0 0.01120 0.01450 -0.05130 0.01791 0.08198
|
|
70 11D+1 -0.00453 0.02348 0.02136 -0.07815 -0.07179
|
|
71 11D-1 -0.01516 0.03153 0.06792 -0.06796 -0.01471
|
|
72 11D+2 0.02846 -0.07839 0.01011 0.01196 0.25449
|
|
73 11D-2 0.02009 0.06273 0.00219 -0.04983 -0.04383
|
|
74 12D 0 0.04753 0.07604 -0.34138 -0.13117 0.75731
|
|
75 12D+1 0.07860 -0.04325 -0.00134 -0.09950 -0.12162
|
|
76 12D-1 -0.14973 -0.00347 0.41482 0.01520 0.91791
|
|
77 12D+2 0.31404 -0.24745 -0.04903 -0.05163 1.15118
|
|
78 12D-2 0.45580 0.43793 0.03018 0.34417 0.14139
|
|
79 13F 0 0.00178 -0.00446 0.00000 0.00466 0.00450
|
|
80 13F+1 -0.00248 0.00032 0.00740 -0.00620 -0.00268
|
|
81 13F-1 -0.00192 0.00516 0.00088 -0.00770 0.00153
|
|
82 13F+2 -0.00508 0.00621 -0.00319 -0.00231 -0.00183
|
|
83 13F-2 0.00234 -0.00318 -0.00324 -0.00055 0.00336
|
|
84 13F+3 -0.00271 -0.00594 0.00001 0.00369 0.00079
|
|
85 13F-3 -0.00828 0.00034 0.00307 -0.00322 0.00231
|
|
86 14F 0 -0.00009 0.00763 -0.05142 -0.03173 0.06141
|
|
87 14F+1 -0.00155 0.08798 -0.03724 0.00530 -0.06979
|
|
88 14F-1 -0.02444 -0.02133 0.09400 -0.01289 0.05545
|
|
89 14F+2 0.01918 -0.02726 0.09562 -0.02638 -0.00511
|
|
90 14F-2 -0.03650 0.00113 0.00304 0.07289 0.00371
|
|
91 14F+3 0.06332 0.03160 -0.02085 -0.01076 0.05237
|
|
92 14F-3 0.02369 0.07188 -0.02491 -0.04368 0.04274
|
|
93 3 H 1S -0.01218 -0.00390 -0.00818 -0.01996 0.00672
|
|
94 2S -0.22414 0.54190 -0.71343 -0.61220 0.70177
|
|
95 3S -1.40700 1.46724 -5.49002 -5.85761 2.14782
|
|
96 4S -0.77357 1.19628 1.32371 -0.28407 -0.65409
|
|
97 5PX -0.00038 0.00476 -0.00849 0.00000 0.00561
|
|
98 5PY -0.00499 0.00434 0.00646 0.00386 0.00588
|
|
99 5PZ 0.00004 0.00273 0.00211 -0.01663 -0.00278
|
|
100 6PX 0.00776 -0.01475 0.29243 0.05143 -0.04699
|
|
101 6PY 0.10982 -0.11749 -0.02219 0.02496 -0.26881
|
|
102 6PZ 0.06486 -0.17080 0.23908 0.47016 -0.14167
|
|
103 7PX -0.82068 1.16940 3.19991 1.15256 0.23050
|
|
104 7PY 0.55655 -0.36105 -0.37356 0.63176 -3.85825
|
|
105 7PZ -0.32398 0.94537 1.01826 3.47840 -0.23057
|
|
106 8D 0 -0.00405 0.00963 -0.01412 -0.01719 0.00333
|
|
107 8D+1 -0.00550 0.00705 -0.00422 -0.00411 -0.00067
|
|
108 8D-1 -0.00380 0.01020 -0.00561 -0.00591 0.00653
|
|
109 8D+2 0.00050 0.00295 0.00306 0.00112 -0.00156
|
|
110 8D-2 -0.00016 -0.00116 -0.00140 -0.00011 -0.00252
|
|
111 9D 0 0.01369 -0.03015 0.04636 -0.33451 -0.09652
|
|
112 9D+1 0.06358 -0.12858 -0.32973 -0.12632 -0.01711
|
|
113 9D-1 -0.06900 0.03514 0.11247 -0.16048 0.20802
|
|
114 9D+2 0.02879 -0.08685 -0.17509 -0.03110 -0.12661
|
|
115 9D-2 -0.01383 -0.04692 -0.08214 -0.08046 0.11762
|
|
116 4 H 1S -0.01681 0.00656 -0.00705 0.00973 0.01369
|
|
117 2S -0.04457 0.80645 -0.48436 -0.56143 1.04446
|
|
118 3S -1.77241 5.48856 -0.59924 0.15473 7.21107
|
|
119 4S 0.67158 -0.51468 -1.61728 -0.65254 0.71602
|
|
120 5PX -0.00125 -0.00215 0.00289 0.00291 -0.00171
|
|
121 5PY -0.00565 -0.00786 -0.00427 0.00035 0.00587
|
|
122 5PZ 0.00334 -0.00698 0.00168 -0.00026 -0.00695
|
|
123 6PX -0.04308 0.28880 -0.08688 -0.26401 0.41522
|
|
124 6PY 0.23571 0.09115 0.13226 0.00355 -0.25821
|
|
125 6PZ -0.09970 0.25453 0.08134 0.01954 0.15858
|
|
126 7PX -0.14708 0.66947 1.57196 -0.81349 2.92108
|
|
127 7PY 2.71522 1.13720 0.40954 -0.20955 -2.08395
|
|
128 7PZ -1.17880 2.36462 2.15135 1.24379 1.05762
|
|
129 8D 0 0.00427 -0.01002 -0.00016 0.00290 -0.01147
|
|
130 8D+1 -0.00176 0.00680 -0.00653 -0.00210 0.00337
|
|
131 8D-1 0.00153 -0.00087 -0.00281 0.00164 -0.00087
|
|
132 8D+2 -0.00829 0.01196 -0.00542 -0.00726 0.01008
|
|
133 8D-2 0.00273 -0.00734 0.00653 -0.00024 -0.01357
|
|
134 9D 0 -0.00169 0.15008 0.06427 0.08892 -0.06922
|
|
135 9D+1 -0.12843 0.24888 0.27522 0.04708 0.15785
|
|
136 9D-1 0.08337 -0.02022 -0.03039 -0.03030 -0.12242
|
|
137 9D+2 0.11811 0.06081 0.10465 -0.21223 0.05787
|
|
138 9D-2 0.31890 0.22271 0.04411 0.01340 -0.20424
|
|
139 5 H 1S -0.01218 -0.00390 0.00818 -0.01996 -0.00672
|
|
140 2S -0.22414 0.54190 0.71343 -0.61220 -0.70177
|
|
141 3S -1.40700 1.46724 5.49002 -5.85761 -2.14782
|
|
142 4S -0.77357 1.19628 -1.32371 -0.28407 0.65409
|
|
143 5PX 0.00038 -0.00476 -0.00849 0.00000 0.00561
|
|
144 5PY 0.00499 -0.00434 0.00646 -0.00386 0.00588
|
|
145 5PZ 0.00004 0.00273 -0.00211 -0.01663 0.00278
|
|
146 6PX -0.00776 0.01475 0.29243 -0.05143 -0.04699
|
|
147 6PY -0.10982 0.11749 -0.02219 -0.02496 -0.26881
|
|
148 6PZ 0.06486 -0.17080 -0.23908 0.47016 0.14167
|
|
149 7PX 0.82068 -1.16940 3.19991 -1.15256 0.23050
|
|
150 7PY -0.55655 0.36105 -0.37356 -0.63176 -3.85825
|
|
151 7PZ -0.32398 0.94537 -1.01826 3.47840 0.23057
|
|
152 8D 0 -0.00405 0.00963 0.01412 -0.01719 -0.00333
|
|
153 8D+1 0.00550 -0.00705 -0.00422 0.00411 -0.00067
|
|
154 8D-1 0.00380 -0.01020 -0.00561 0.00591 0.00653
|
|
155 8D+2 0.00050 0.00295 -0.00306 0.00112 0.00156
|
|
156 8D-2 -0.00016 -0.00116 0.00140 -0.00011 0.00252
|
|
157 9D 0 0.01369 -0.03015 -0.04636 -0.33451 0.09652
|
|
158 9D+1 -0.06358 0.12858 -0.32973 0.12632 -0.01711
|
|
159 9D-1 0.06900 -0.03514 0.11247 0.16048 0.20802
|
|
160 9D+2 0.02879 -0.08685 0.17509 -0.03110 0.12661
|
|
161 9D-2 -0.01383 -0.04692 0.08214 -0.08046 -0.11762
|
|
162 6 H 1S -0.01681 0.00656 0.00705 0.00973 -0.01369
|
|
163 2S -0.04457 0.80645 0.48436 -0.56143 -1.04446
|
|
164 3S -1.77241 5.48856 0.59924 0.15473 -7.21107
|
|
165 4S 0.67158 -0.51468 1.61728 -0.65254 -0.71602
|
|
166 5PX 0.00125 0.00215 0.00289 -0.00291 -0.00171
|
|
167 5PY 0.00565 0.00786 -0.00427 -0.00035 0.00587
|
|
168 5PZ 0.00334 -0.00698 -0.00168 -0.00026 0.00695
|
|
169 6PX 0.04308 -0.28880 -0.08688 0.26401 0.41522
|
|
170 6PY -0.23571 -0.09115 0.13226 -0.00355 -0.25821
|
|
171 6PZ -0.09970 0.25453 -0.08134 0.01954 -0.15858
|
|
172 7PX 0.14708 -0.66947 1.57196 0.81349 2.92108
|
|
173 7PY -2.71522 -1.13720 0.40954 0.20955 -2.08395
|
|
174 7PZ -1.17880 2.36462 -2.15135 1.24379 -1.05762
|
|
175 8D 0 0.00427 -0.01002 0.00016 0.00290 0.01147
|
|
176 8D+1 0.00176 -0.00680 -0.00653 0.00210 0.00337
|
|
177 8D-1 -0.00153 0.00087 -0.00281 -0.00164 -0.00087
|
|
178 8D+2 -0.00829 0.01196 0.00542 -0.00726 -0.01008
|
|
179 8D-2 0.00273 -0.00734 -0.00653 -0.00024 0.01357
|
|
180 9D 0 -0.00169 0.15008 -0.06427 0.08892 0.06922
|
|
181 9D+1 0.12843 -0.24888 0.27522 -0.04708 0.15785
|
|
182 9D-1 -0.08337 0.02022 -0.03039 0.03030 -0.12242
|
|
183 9D+2 0.11811 0.06081 -0.10465 -0.21223 -0.05787
|
|
184 9D-2 0.31890 0.22271 -0.04411 0.01340 0.20424
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.45868 0.46329 0.48730 0.48832 0.55538
|
|
1 1 N 1S 0.01899 0.01370 -0.00480 0.00596 0.01670
|
|
2 2S -0.05981 -0.05770 -0.00523 0.03382 -0.04598
|
|
3 3S -0.01649 -0.01685 0.01201 0.01091 -0.02734
|
|
4 4S -2.00390 -1.22664 -2.03638 3.71195 1.32160
|
|
5 5S -2.18823 -4.44863 -0.54337 -1.75529 7.66723
|
|
6 6PX 0.08640 -0.06038 0.00136 -0.02774 0.01348
|
|
7 6PY -0.00454 -0.01171 -0.01651 0.16368 0.08687
|
|
8 6PZ 0.07061 -0.08032 -0.01037 -0.01216 0.05716
|
|
9 7PX 0.37186 -0.25982 -0.07833 -0.15127 -0.05296
|
|
10 7PY -0.04491 -0.03597 -0.00744 0.22690 0.16686
|
|
11 7PZ 0.22124 -0.35838 -0.17780 -0.01920 0.15029
|
|
12 8PX 1.48278 -2.15394 -2.27073 -0.20050 -1.58786
|
|
13 8PY -0.32395 -1.09522 -0.53312 -0.08202 2.79661
|
|
14 8PZ 1.50083 -3.09815 -2.73871 -0.73572 -0.83328
|
|
15 9PX 0.97146 -1.13697 -1.53851 0.60520 -0.73747
|
|
16 9PY -0.22907 0.93901 -0.69740 1.67873 -0.73926
|
|
17 9PZ 0.81456 -1.39651 -0.98590 0.95927 -1.34170
|
|
18 10D 0 -0.00296 0.00223 -0.00481 0.00054 -0.00841
|
|
19 10D+1 -0.00066 0.00214 0.00118 -0.00499 0.00318
|
|
20 10D-1 -0.00473 -0.00116 0.00035 -0.00120 0.00219
|
|
21 10D+2 0.00144 -0.00016 0.00099 -0.00635 -0.00484
|
|
22 10D-2 0.00044 0.00299 -0.00174 0.00256 -0.00708
|
|
23 11D 0 0.07256 -0.21192 -0.28943 -0.12402 -0.08024
|
|
24 11D+1 -0.00807 0.02447 -0.05317 -0.02520 0.13704
|
|
25 11D-1 0.02502 -0.10423 -0.12989 0.01633 -0.00942
|
|
26 11D+2 -0.04269 0.12768 0.11160 -0.09765 0.14285
|
|
27 11D-2 0.08291 -0.06368 -0.03382 -0.04072 -0.11374
|
|
28 12D 0 -0.25347 -0.61980 -1.64715 -0.64363 -0.98797
|
|
29 12D+1 0.06148 0.24415 -0.21618 -0.45234 0.79405
|
|
30 12D-1 -0.11845 -0.11545 -0.56373 0.16830 -0.18904
|
|
31 12D+2 0.23629 0.06341 0.36555 -1.26032 1.36803
|
|
32 12D-2 0.39341 -0.09054 -0.19077 0.17411 -0.95606
|
|
33 13F 0 -0.00178 -0.00396 0.00347 0.00167 0.00192
|
|
34 13F+1 -0.00421 0.00026 -0.00385 0.00140 0.00372
|
|
35 13F-1 0.00708 -0.00848 -0.00481 -0.00038 -0.00417
|
|
36 13F+2 -0.00108 -0.00248 0.00408 -0.00126 -0.00502
|
|
37 13F-2 0.00018 -0.00192 -0.00197 0.00019 -0.00203
|
|
38 13F+3 0.00377 0.00045 -0.00427 -0.00424 0.00377
|
|
39 13F-3 -0.00968 0.00458 0.00098 0.00283 0.00176
|
|
40 14F 0 -0.02631 0.00615 -0.12517 -0.08876 0.01609
|
|
41 14F+1 0.07350 0.00230 0.03548 -0.04239 0.07834
|
|
42 14F-1 -0.02737 -0.02810 -0.08980 0.03057 -0.03839
|
|
43 14F+2 0.03774 -0.02151 -0.00511 -0.01227 0.00667
|
|
44 14F-2 -0.00490 0.00872 -0.00511 -0.00024 0.06628
|
|
45 14F+3 0.00221 -0.03817 -0.02349 0.06884 -0.07155
|
|
46 14F-3 0.00881 0.01189 0.06078 0.03266 0.09687
|
|
47 2 N 1S 0.01899 -0.01370 -0.00480 -0.00596 -0.01670
|
|
48 2S -0.05981 0.05770 -0.00523 -0.03382 0.04598
|
|
49 3S -0.01649 0.01685 0.01201 -0.01091 0.02734
|
|
50 4S -2.00390 1.22664 -2.03638 -3.71195 -1.32160
|
|
51 5S -2.18823 4.44863 -0.54337 1.75529 -7.66723
|
|
52 6PX -0.08640 -0.06038 -0.00136 -0.02774 0.01348
|
|
53 6PY 0.00454 -0.01171 0.01651 0.16368 0.08687
|
|
54 6PZ 0.07061 0.08032 -0.01037 0.01216 -0.05716
|
|
55 7PX -0.37186 -0.25982 0.07833 -0.15127 -0.05296
|
|
56 7PY 0.04491 -0.03597 0.00744 0.22690 0.16686
|
|
57 7PZ 0.22124 0.35838 -0.17780 0.01920 -0.15029
|
|
58 8PX -1.48278 -2.15394 2.27073 -0.20050 -1.58786
|
|
59 8PY 0.32395 -1.09522 0.53312 -0.08202 2.79661
|
|
60 8PZ 1.50083 3.09815 -2.73871 0.73572 0.83328
|
|
61 9PX -0.97146 -1.13697 1.53851 0.60520 -0.73747
|
|
62 9PY 0.22907 0.93901 0.69740 1.67873 -0.73926
|
|
63 9PZ 0.81456 1.39651 -0.98590 -0.95927 1.34170
|
|
64 10D 0 -0.00296 -0.00223 -0.00481 -0.00054 0.00841
|
|
65 10D+1 0.00066 0.00214 -0.00118 -0.00499 0.00318
|
|
66 10D-1 0.00473 -0.00116 -0.00035 -0.00120 0.00219
|
|
67 10D+2 0.00144 0.00016 0.00099 0.00635 0.00484
|
|
68 10D-2 0.00044 -0.00299 -0.00174 -0.00256 0.00708
|
|
69 11D 0 0.07256 0.21192 -0.28943 0.12402 0.08024
|
|
70 11D+1 0.00807 0.02447 0.05317 -0.02520 0.13704
|
|
71 11D-1 -0.02502 -0.10423 0.12989 0.01633 -0.00942
|
|
72 11D+2 -0.04269 -0.12768 0.11160 0.09765 -0.14285
|
|
73 11D-2 0.08291 0.06368 -0.03382 0.04072 0.11374
|
|
74 12D 0 -0.25347 0.61980 -1.64715 0.64363 0.98797
|
|
75 12D+1 -0.06148 0.24415 0.21618 -0.45234 0.79405
|
|
76 12D-1 0.11845 -0.11545 0.56373 0.16830 -0.18904
|
|
77 12D+2 0.23629 -0.06341 0.36555 1.26032 -1.36803
|
|
78 12D-2 0.39341 0.09054 -0.19077 -0.17411 0.95606
|
|
79 13F 0 -0.00178 0.00396 0.00347 -0.00167 -0.00192
|
|
80 13F+1 0.00421 0.00026 0.00385 0.00140 0.00372
|
|
81 13F-1 -0.00708 -0.00848 0.00481 -0.00038 -0.00417
|
|
82 13F+2 -0.00108 0.00248 0.00408 0.00126 0.00502
|
|
83 13F-2 0.00018 0.00192 -0.00197 -0.00019 0.00203
|
|
84 13F+3 -0.00377 0.00045 0.00427 -0.00424 0.00377
|
|
85 13F-3 0.00968 0.00458 -0.00098 0.00283 0.00176
|
|
86 14F 0 -0.02631 -0.00615 -0.12517 0.08876 -0.01609
|
|
87 14F+1 -0.07350 0.00230 -0.03548 -0.04239 0.07834
|
|
88 14F-1 0.02737 -0.02810 0.08980 0.03057 -0.03839
|
|
89 14F+2 0.03774 0.02151 -0.00511 0.01227 -0.00667
|
|
90 14F-2 -0.00490 -0.00872 -0.00511 0.00024 -0.06628
|
|
91 14F+3 -0.00221 -0.03817 0.02349 0.06884 -0.07155
|
|
92 14F-3 -0.00881 0.01189 -0.06078 0.03266 0.09687
|
|
93 3 H 1S -0.02863 0.00911 -0.06846 -0.00700 -0.03735
|
|
94 2S -0.27482 1.17510 1.76894 0.27313 0.08343
|
|
95 3S -5.14841 11.46812 7.89295 2.04101 -1.92282
|
|
96 4S -1.18494 1.59015 0.98279 -0.99102 0.09632
|
|
97 5PX 0.00679 0.00161 -0.00334 -0.00841 0.00607
|
|
98 5PY -0.00389 0.00303 0.00366 0.00859 0.00156
|
|
99 5PZ -0.00691 0.00697 -0.01868 -0.01264 -0.01861
|
|
100 6PX -0.07125 -0.14607 -0.17374 0.00464 -0.11708
|
|
101 6PY 0.12633 -0.20941 -0.31518 -0.17164 0.04041
|
|
102 6PZ 0.20939 -0.48987 -0.37349 0.02005 0.19424
|
|
103 7PX 0.31348 -1.63987 -1.21998 -0.84781 -0.43402
|
|
104 7PY 1.04316 -2.52105 -0.67828 -1.97266 1.00808
|
|
105 7PZ 2.18001 -3.17744 -1.72796 0.46405 1.18331
|
|
106 8D 0 -0.01041 0.02199 0.01376 0.00479 -0.00412
|
|
107 8D+1 -0.00261 0.01398 0.01215 0.00152 0.00507
|
|
108 8D-1 -0.00635 0.01600 0.01847 0.00543 -0.00477
|
|
109 8D+2 0.00289 0.00301 -0.00616 -0.00553 0.00311
|
|
110 8D-2 -0.00025 0.00290 0.00828 0.00343 -0.00065
|
|
111 9D 0 -0.12426 0.09914 -0.12032 -0.21525 -0.18544
|
|
112 9D+1 0.03197 0.11072 0.04889 -0.05022 0.08233
|
|
113 9D-1 -0.18258 0.16400 0.00410 0.10619 -0.16743
|
|
114 9D+2 0.05586 -0.04345 0.00664 -0.05384 0.02508
|
|
115 9D-2 0.00688 0.08226 0.06756 0.05104 0.05985
|
|
116 4 H 1S 0.02670 0.00865 0.03194 -0.04563 0.08343
|
|
117 2S 0.52161 -0.93730 -0.99493 0.02158 -1.58481
|
|
118 3S 8.64398 -6.97331 -6.49581 -2.83407 -5.31797
|
|
119 4S 1.64069 -1.39587 -0.80511 -0.18070 -0.59316
|
|
120 5PX -0.01789 -0.00312 -0.01415 0.01560 -0.01011
|
|
121 5PY -0.00039 -0.00481 -0.00538 0.00216 0.02151
|
|
122 5PZ 0.00328 -0.01338 -0.00329 0.00508 -0.01090
|
|
123 6PX 0.47169 -0.35380 -0.17022 -0.22317 -0.38046
|
|
124 6PY -0.07150 0.19801 0.14073 -0.03271 -0.00318
|
|
125 6PZ -0.01537 0.02968 -0.12111 -0.07046 0.00396
|
|
126 7PX 3.46665 -2.12707 -1.12386 -2.21199 -0.69832
|
|
127 7PY -0.96101 0.45262 0.41870 -0.03199 -0.63440
|
|
128 7PZ 0.63566 -0.64957 -1.31940 -1.17492 0.19759
|
|
129 8D 0 -0.00946 0.01312 0.00324 -0.00010 0.01053
|
|
130 8D+1 0.00788 -0.00757 -0.00947 -0.00351 -0.00381
|
|
131 8D-1 -0.00050 0.00692 0.00403 -0.00258 0.00480
|
|
132 8D+2 0.02169 -0.01320 -0.01004 -0.00766 -0.01046
|
|
133 8D-2 -0.00895 0.01232 0.00892 0.00187 0.00962
|
|
134 9D 0 -0.16789 0.06904 -0.03591 0.14413 -0.08437
|
|
135 9D+1 0.01686 0.03242 -0.07450 -0.16709 0.13062
|
|
136 9D-1 0.00815 -0.02059 0.04929 0.04204 -0.05112
|
|
137 9D+2 0.24651 -0.05918 0.13177 -0.21219 -0.02720
|
|
138 9D-2 -0.17485 0.10491 -0.07617 0.04340 -0.18235
|
|
139 5 H 1S -0.02863 -0.00911 -0.06846 0.00700 0.03735
|
|
140 2S -0.27482 -1.17510 1.76894 -0.27313 -0.08343
|
|
141 3S -5.14841 -11.46812 7.89295 -2.04101 1.92282
|
|
142 4S -1.18494 -1.59015 0.98279 0.99102 -0.09632
|
|
143 5PX -0.00679 0.00161 0.00334 -0.00841 0.00607
|
|
144 5PY 0.00389 0.00303 -0.00366 0.00859 0.00156
|
|
145 5PZ -0.00691 -0.00697 -0.01868 0.01264 0.01861
|
|
146 6PX 0.07125 -0.14607 0.17374 0.00464 -0.11708
|
|
147 6PY -0.12633 -0.20941 0.31518 -0.17164 0.04041
|
|
148 6PZ 0.20939 0.48987 -0.37349 -0.02005 -0.19424
|
|
149 7PX -0.31348 -1.63987 1.21998 -0.84781 -0.43402
|
|
150 7PY -1.04316 -2.52105 0.67828 -1.97266 1.00808
|
|
151 7PZ 2.18001 3.17744 -1.72796 -0.46405 -1.18331
|
|
152 8D 0 -0.01041 -0.02199 0.01376 -0.00479 0.00412
|
|
153 8D+1 0.00261 0.01398 -0.01215 0.00152 0.00507
|
|
154 8D-1 0.00635 0.01600 -0.01847 0.00543 -0.00477
|
|
155 8D+2 0.00289 -0.00301 -0.00616 0.00553 -0.00311
|
|
156 8D-2 -0.00025 -0.00290 0.00828 -0.00343 0.00065
|
|
157 9D 0 -0.12426 -0.09914 -0.12032 0.21525 0.18544
|
|
158 9D+1 -0.03197 0.11072 -0.04889 -0.05022 0.08233
|
|
159 9D-1 0.18258 0.16400 -0.00410 0.10619 -0.16743
|
|
160 9D+2 0.05586 0.04345 0.00664 0.05384 -0.02508
|
|
161 9D-2 0.00688 -0.08226 0.06756 -0.05104 -0.05985
|
|
162 6 H 1S 0.02670 -0.00865 0.03194 0.04563 -0.08343
|
|
163 2S 0.52161 0.93730 -0.99493 -0.02158 1.58481
|
|
164 3S 8.64398 6.97331 -6.49581 2.83407 5.31797
|
|
165 4S 1.64069 1.39587 -0.80511 0.18070 0.59316
|
|
166 5PX 0.01789 -0.00312 0.01415 0.01560 -0.01011
|
|
167 5PY 0.00039 -0.00481 0.00538 0.00216 0.02151
|
|
168 5PZ 0.00328 0.01338 -0.00329 -0.00508 0.01090
|
|
169 6PX -0.47169 -0.35380 0.17022 -0.22317 -0.38046
|
|
170 6PY 0.07150 0.19801 -0.14073 -0.03271 -0.00318
|
|
171 6PZ -0.01537 -0.02968 -0.12111 0.07046 -0.00396
|
|
172 7PX -3.46665 -2.12707 1.12386 -2.21199 -0.69832
|
|
173 7PY 0.96101 0.45262 -0.41870 -0.03199 -0.63440
|
|
174 7PZ 0.63566 0.64957 -1.31940 1.17492 -0.19759
|
|
175 8D 0 -0.00946 -0.01312 0.00324 0.00010 -0.01053
|
|
176 8D+1 -0.00788 -0.00757 0.00947 -0.00351 -0.00381
|
|
177 8D-1 0.00050 0.00692 -0.00403 -0.00258 0.00480
|
|
178 8D+2 0.02169 0.01320 -0.01004 0.00766 0.01046
|
|
179 8D-2 -0.00895 -0.01232 0.00892 -0.00187 -0.00962
|
|
180 9D 0 -0.16789 -0.06904 -0.03591 -0.14413 0.08437
|
|
181 9D+1 -0.01686 0.03242 0.07450 -0.16709 0.13062
|
|
182 9D-1 -0.00815 -0.02059 -0.04929 0.04204 -0.05112
|
|
183 9D+2 0.24651 0.05918 0.13177 0.21219 0.02720
|
|
184 9D-2 -0.17485 -0.10491 -0.07617 -0.04340 0.18235
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 0.56209 0.58026 0.62834 0.63575 0.65608
|
|
1 1 N 1S 0.00435 -0.00437 -0.01456 -0.06223 0.01484
|
|
2 2S -0.04877 0.03992 -0.04746 0.08286 -0.00453
|
|
3 3S -0.03644 0.05428 -0.02728 -0.01798 0.02393
|
|
4 4S 1.70800 -6.93411 -1.83092 10.71031 -2.39578
|
|
5 5S 7.82260 -3.56814 2.11427 10.38387 -2.89720
|
|
6 6PX -0.01709 -0.00780 0.01990 0.02498 -0.04773
|
|
7 6PY 0.03999 -0.02356 -0.04327 -0.09325 -0.01826
|
|
8 6PZ -0.02712 0.01006 -0.01426 0.00368 0.03268
|
|
9 7PX -0.02958 0.13836 0.02954 -0.07779 0.00643
|
|
10 7PY 0.11305 0.09550 0.14239 -0.14775 -0.07682
|
|
11 7PZ 0.05181 -0.01404 0.06833 0.11339 -0.01025
|
|
12 8PX 1.20640 2.86752 2.28270 0.57581 -0.35895
|
|
13 8PY 2.38099 -1.08687 0.89737 -8.69779 0.15159
|
|
14 8PZ 1.89011 -0.37942 0.62888 -1.56923 0.93919
|
|
15 9PX 0.86772 -0.48260 -0.13338 0.33553 -0.00463
|
|
16 9PY -1.55858 0.48965 1.06186 -4.06161 0.47975
|
|
17 9PZ 0.73586 -0.50173 0.04364 -1.53401 0.13251
|
|
18 10D 0 -0.00228 0.00278 -0.00053 0.00912 -0.00030
|
|
19 10D+1 0.00502 0.00180 0.00791 0.00266 -0.00528
|
|
20 10D-1 0.00070 -0.00807 0.01065 -0.00163 0.00473
|
|
21 10D+2 -0.00711 0.00089 -0.00020 0.01584 0.00731
|
|
22 10D-2 0.00189 -0.00201 -0.00114 0.00368 -0.00070
|
|
23 11D 0 0.22836 0.07157 0.03365 -0.19899 -0.02003
|
|
24 11D+1 0.22985 -0.14086 0.02171 0.09654 -0.18335
|
|
25 11D-1 0.09538 -0.03218 0.16350 0.01215 0.08122
|
|
26 11D+2 0.00721 -0.22120 -0.05409 -0.11579 -0.13737
|
|
27 11D-2 0.05094 0.10752 -0.00097 0.04630 0.09762
|
|
28 12D 0 1.87926 -0.54034 -1.02945 -2.30908 -0.18894
|
|
29 12D+1 1.36383 -0.75834 0.44038 0.40529 -1.79569
|
|
30 12D-1 0.11735 -0.83031 1.05823 0.06656 0.85887
|
|
31 12D+2 -0.00801 -3.01119 -1.47371 -2.15970 -0.66060
|
|
32 12D-2 0.52559 -0.51944 -1.81454 0.82420 1.76642
|
|
33 13F 0 0.00524 -0.00154 0.00629 0.00239 -0.00153
|
|
34 13F+1 0.00430 -0.00344 0.00118 -0.00007 -0.00208
|
|
35 13F-1 0.00961 -0.00102 -0.00020 -0.00025 -0.00773
|
|
36 13F+2 0.00261 0.01045 0.00253 -0.00560 -0.00166
|
|
37 13F-2 -0.00105 -0.00422 0.00819 0.00252 -0.01408
|
|
38 13F+3 -0.00491 0.00110 0.00844 -0.00924 -0.00062
|
|
39 13F-3 -0.00556 -0.01538 -0.00483 0.01055 -0.00274
|
|
40 14F 0 0.13342 -0.05401 -0.05566 -0.04797 -0.11483
|
|
41 14F+1 0.03275 -0.13354 0.00306 0.04860 -0.08729
|
|
42 14F-1 0.05357 0.02547 0.13349 0.09696 0.06012
|
|
43 14F+2 -0.09783 -0.00931 -0.05699 0.03921 0.03448
|
|
44 14F-2 0.10236 -0.03742 -0.02944 0.01316 0.04052
|
|
45 14F+3 0.03466 0.19809 -0.13083 -0.01785 0.09820
|
|
46 14F-3 0.01138 0.02851 0.06975 0.02208 -0.07032
|
|
47 2 N 1S -0.00435 -0.00437 -0.01456 0.06223 0.01484
|
|
48 2S 0.04877 0.03992 -0.04746 -0.08286 -0.00453
|
|
49 3S 0.03644 0.05428 -0.02728 0.01798 0.02393
|
|
50 4S -1.70800 -6.93411 -1.83092 -10.71031 -2.39578
|
|
51 5S -7.82260 -3.56814 2.11427 -10.38387 -2.89720
|
|
52 6PX -0.01709 0.00780 -0.01990 0.02498 0.04773
|
|
53 6PY 0.03999 0.02356 0.04327 -0.09325 0.01826
|
|
54 6PZ 0.02712 0.01006 -0.01426 -0.00368 0.03268
|
|
55 7PX -0.02958 -0.13836 -0.02954 -0.07779 -0.00643
|
|
56 7PY 0.11305 -0.09550 -0.14239 -0.14775 0.07682
|
|
57 7PZ -0.05181 -0.01404 0.06833 -0.11339 -0.01025
|
|
58 8PX 1.20640 -2.86752 -2.28270 0.57581 0.35895
|
|
59 8PY 2.38099 1.08687 -0.89737 -8.69779 -0.15159
|
|
60 8PZ -1.89011 -0.37942 0.62888 1.56923 0.93919
|
|
61 9PX 0.86772 0.48260 0.13338 0.33553 0.00463
|
|
62 9PY -1.55858 -0.48965 -1.06186 -4.06161 -0.47975
|
|
63 9PZ -0.73586 -0.50173 0.04364 1.53401 0.13251
|
|
64 10D 0 0.00228 0.00278 -0.00053 -0.00912 -0.00030
|
|
65 10D+1 0.00502 -0.00180 -0.00791 0.00266 0.00528
|
|
66 10D-1 0.00070 0.00807 -0.01065 -0.00163 -0.00473
|
|
67 10D+2 0.00711 0.00089 -0.00020 -0.01584 0.00731
|
|
68 10D-2 -0.00189 -0.00201 -0.00114 -0.00368 -0.00070
|
|
69 11D 0 -0.22836 0.07157 0.03365 0.19899 -0.02003
|
|
70 11D+1 0.22985 0.14086 -0.02171 0.09654 0.18335
|
|
71 11D-1 0.09538 0.03218 -0.16350 0.01215 -0.08122
|
|
72 11D+2 -0.00721 -0.22120 -0.05409 0.11579 -0.13737
|
|
73 11D-2 -0.05094 0.10752 -0.00097 -0.04630 0.09762
|
|
74 12D 0 -1.87926 -0.54034 -1.02945 2.30908 -0.18894
|
|
75 12D+1 1.36383 0.75834 -0.44038 0.40529 1.79569
|
|
76 12D-1 0.11735 0.83031 -1.05823 0.06656 -0.85887
|
|
77 12D+2 0.00801 -3.01119 -1.47371 2.15970 -0.66060
|
|
78 12D-2 -0.52559 -0.51944 -1.81454 -0.82420 1.76642
|
|
79 13F 0 -0.00524 -0.00154 0.00629 -0.00239 -0.00153
|
|
80 13F+1 0.00430 0.00344 -0.00118 -0.00007 0.00208
|
|
81 13F-1 0.00961 0.00102 0.00020 -0.00025 0.00773
|
|
82 13F+2 -0.00261 0.01045 0.00253 0.00560 -0.00166
|
|
83 13F-2 0.00105 -0.00422 0.00819 -0.00252 -0.01408
|
|
84 13F+3 -0.00491 -0.00110 -0.00844 -0.00924 0.00062
|
|
85 13F-3 -0.00556 0.01538 0.00483 0.01055 0.00274
|
|
86 14F 0 -0.13342 -0.05401 -0.05566 0.04797 -0.11483
|
|
87 14F+1 0.03275 0.13354 -0.00306 0.04860 0.08729
|
|
88 14F-1 0.05357 -0.02547 -0.13349 0.09696 -0.06012
|
|
89 14F+2 0.09783 -0.00931 -0.05699 -0.03921 0.03448
|
|
90 14F-2 -0.10236 -0.03742 -0.02944 -0.01316 0.04052
|
|
91 14F+3 0.03466 -0.19809 0.13083 -0.01785 -0.09820
|
|
92 14F-3 0.01138 -0.02851 -0.06975 0.02208 0.07032
|
|
93 3 H 1S 0.06773 -0.03973 0.04291 -0.04901 0.00209
|
|
94 2S -1.91042 0.83417 -0.59648 0.39881 0.39150
|
|
95 3S -7.05336 0.59500 -1.38666 2.09648 -1.35058
|
|
96 4S -0.45557 0.20776 -0.06706 1.17524 -0.07066
|
|
97 5PX 0.02030 -0.00100 0.00904 0.01469 -0.01695
|
|
98 5PY 0.01007 -0.02229 0.02422 -0.01035 0.01784
|
|
99 5PZ 0.01725 0.00101 -0.00296 -0.01336 -0.01103
|
|
100 6PX -0.01248 0.04840 0.03598 -0.20674 0.12332
|
|
101 6PY 0.25965 0.04991 -0.16106 0.01131 -0.32940
|
|
102 6PZ 0.44724 -0.18241 0.38291 0.18946 -0.04655
|
|
103 7PX -0.27876 1.21241 0.12151 -0.85308 1.41159
|
|
104 7PY 1.42230 0.20037 -1.58975 -0.50360 -1.04057
|
|
105 7PZ 0.86802 0.73876 0.34582 0.76129 1.14692
|
|
106 8D 0 -0.01762 0.00367 -0.01712 -0.01535 0.00636
|
|
107 8D+1 -0.00787 -0.00318 -0.01090 0.00430 -0.00152
|
|
108 8D-1 -0.01774 0.00500 -0.01009 0.00060 0.01232
|
|
109 8D+2 0.01090 -0.01305 -0.00268 -0.00719 -0.01059
|
|
110 8D-2 -0.00744 -0.00264 -0.00549 0.00756 0.00486
|
|
111 9D 0 0.04377 0.03280 -0.20736 -0.26253 -0.13165
|
|
112 9D+1 0.21490 -0.16681 -0.02856 0.04343 -0.12130
|
|
113 9D-1 0.03394 -0.06075 0.31178 -0.17033 0.29542
|
|
114 9D+2 0.00074 0.21540 -0.08199 0.13976 -0.17200
|
|
115 9D-2 0.02760 -0.03126 0.22092 0.03449 -0.12832
|
|
116 4 H 1S -0.03432 -0.05016 -0.01566 -0.01390 -0.01936
|
|
117 2S 0.03616 2.21166 0.22542 -0.27019 1.10867
|
|
118 3S -0.44879 7.43169 0.27768 0.67925 6.08057
|
|
119 4S 0.54206 0.10339 -0.23376 0.49297 0.35871
|
|
120 5PX 0.01334 0.02635 0.00081 -0.00604 0.00766
|
|
121 5PY -0.00208 0.00089 0.00877 -0.02544 -0.01899
|
|
122 5PZ -0.01764 0.00098 -0.00150 -0.01123 0.03004
|
|
123 6PX -0.20477 0.42269 0.02954 -0.18371 0.32061
|
|
124 6PY 0.00679 -0.35114 -0.09897 0.33082 -0.02411
|
|
125 6PZ 0.25968 0.20273 -0.02050 0.03799 -0.15805
|
|
126 7PX -0.83756 0.76283 0.47479 0.09689 1.23401
|
|
127 7PY 0.72984 -2.87718 -1.16332 0.71060 -0.00408
|
|
128 7PZ 1.15804 0.96922 0.02263 0.31536 -0.26017
|
|
129 8D 0 0.01018 -0.01938 -0.01252 0.00811 -0.00873
|
|
130 8D+1 0.01141 0.01015 -0.00239 -0.00506 0.00156
|
|
131 8D-1 -0.00170 -0.00777 -0.00012 0.00546 -0.00113
|
|
132 8D+2 -0.00419 0.01352 -0.01202 -0.01118 0.01086
|
|
133 8D-2 0.00188 -0.01331 0.00503 0.00914 -0.01207
|
|
134 9D 0 0.10249 0.20734 0.10672 0.18473 -0.06065
|
|
135 9D+1 0.22466 -0.01380 -0.01337 0.00971 -0.18126
|
|
136 9D-1 -0.12783 -0.06200 -0.06518 0.06135 0.14586
|
|
137 9D+2 -0.10658 -0.04686 0.20728 0.04578 -0.00945
|
|
138 9D-2 0.10395 -0.19012 -0.00861 0.21376 0.05964
|
|
139 5 H 1S -0.06773 -0.03973 0.04291 0.04901 0.00209
|
|
140 2S 1.91042 0.83417 -0.59648 -0.39881 0.39150
|
|
141 3S 7.05336 0.59500 -1.38666 -2.09648 -1.35058
|
|
142 4S 0.45557 0.20776 -0.06706 -1.17524 -0.07066
|
|
143 5PX 0.02030 0.00100 -0.00904 0.01469 0.01695
|
|
144 5PY 0.01007 0.02229 -0.02422 -0.01035 -0.01784
|
|
145 5PZ -0.01725 0.00101 -0.00296 0.01336 -0.01103
|
|
146 6PX -0.01248 -0.04840 -0.03598 -0.20674 -0.12332
|
|
147 6PY 0.25965 -0.04991 0.16106 0.01131 0.32940
|
|
148 6PZ -0.44724 -0.18241 0.38291 -0.18946 -0.04655
|
|
149 7PX -0.27876 -1.21241 -0.12151 -0.85308 -1.41159
|
|
150 7PY 1.42230 -0.20037 1.58975 -0.50360 1.04057
|
|
151 7PZ -0.86802 0.73876 0.34582 -0.76129 1.14692
|
|
152 8D 0 0.01762 0.00367 -0.01712 0.01535 0.00636
|
|
153 8D+1 -0.00787 0.00318 0.01090 0.00430 0.00152
|
|
154 8D-1 -0.01774 -0.00500 0.01009 0.00060 -0.01232
|
|
155 8D+2 -0.01090 -0.01305 -0.00268 0.00719 -0.01059
|
|
156 8D-2 0.00744 -0.00264 -0.00549 -0.00756 0.00486
|
|
157 9D 0 -0.04377 0.03280 -0.20736 0.26253 -0.13165
|
|
158 9D+1 0.21490 0.16681 0.02856 0.04343 0.12130
|
|
159 9D-1 0.03394 0.06075 -0.31178 -0.17033 -0.29542
|
|
160 9D+2 -0.00074 0.21540 -0.08199 -0.13976 -0.17200
|
|
161 9D-2 -0.02760 -0.03126 0.22092 -0.03449 -0.12832
|
|
162 6 H 1S 0.03432 -0.05016 -0.01566 0.01390 -0.01936
|
|
163 2S -0.03616 2.21166 0.22542 0.27019 1.10867
|
|
164 3S 0.44879 7.43169 0.27768 -0.67925 6.08057
|
|
165 4S -0.54206 0.10339 -0.23376 -0.49297 0.35871
|
|
166 5PX 0.01334 -0.02635 -0.00081 -0.00604 -0.00766
|
|
167 5PY -0.00208 -0.00089 -0.00877 -0.02544 0.01899
|
|
168 5PZ 0.01764 0.00098 -0.00150 0.01123 0.03004
|
|
169 6PX -0.20477 -0.42269 -0.02954 -0.18371 -0.32061
|
|
170 6PY 0.00679 0.35114 0.09897 0.33082 0.02411
|
|
171 6PZ -0.25968 0.20273 -0.02050 -0.03799 -0.15805
|
|
172 7PX -0.83756 -0.76283 -0.47479 0.09689 -1.23401
|
|
173 7PY 0.72984 2.87718 1.16332 0.71060 0.00408
|
|
174 7PZ -1.15804 0.96922 0.02263 -0.31536 -0.26017
|
|
175 8D 0 -0.01018 -0.01938 -0.01252 -0.00811 -0.00873
|
|
176 8D+1 0.01141 -0.01015 0.00239 -0.00506 -0.00156
|
|
177 8D-1 -0.00170 0.00777 0.00012 0.00546 0.00113
|
|
178 8D+2 0.00419 0.01352 -0.01202 0.01118 0.01086
|
|
179 8D-2 -0.00188 -0.01331 0.00503 -0.00914 -0.01207
|
|
180 9D 0 -0.10249 0.20734 0.10672 -0.18473 -0.06065
|
|
181 9D+1 0.22466 0.01380 0.01337 0.00971 0.18126
|
|
182 9D-1 -0.12783 0.06200 0.06518 0.06135 -0.14586
|
|
183 9D+2 0.10658 -0.04686 0.20728 -0.04578 -0.00945
|
|
184 9D-2 -0.10395 -0.19012 -0.00861 -0.21376 0.05964
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 0.66696 0.68236 0.69554 0.81024 0.83071
|
|
1 1 N 1S -0.04258 0.01476 -0.01247 0.01841 0.00059
|
|
2 2S 0.02846 -0.04379 -0.01168 -0.01310 -0.05568
|
|
3 3S -0.04326 -0.00662 -0.04014 0.03843 -0.01200
|
|
4 4S 7.37146 -0.32780 0.96046 -3.17516 -0.86890
|
|
5 5S 11.76107 -0.55936 12.39281 -0.74256 0.30750
|
|
6 6PX -0.00141 -0.04420 0.03818 -0.08248 0.04547
|
|
7 6PY -0.07286 -0.04973 0.05985 0.00178 0.01667
|
|
8 6PZ -0.02322 0.03309 -0.07605 0.00484 0.02232
|
|
9 7PX -0.12538 -0.00600 -0.03818 -0.05780 0.00610
|
|
10 7PY -0.16377 -0.10673 0.11033 -0.07404 0.18038
|
|
11 7PZ 0.03683 -0.03035 -0.01068 -0.06611 0.10591
|
|
12 8PX -1.01276 -1.04252 0.04567 4.52052 0.71408
|
|
13 8PY -4.54344 0.55868 2.14777 -1.48152 -0.99073
|
|
14 8PZ -0.53818 -0.22103 -0.29374 -1.47037 0.78188
|
|
15 9PX 0.31120 0.69215 -0.48231 0.31023 -0.23299
|
|
16 9PY -2.45558 0.02416 -1.41815 -0.41696 -0.31090
|
|
17 9PZ 0.30438 -0.14762 0.80745 -0.19297 0.00978
|
|
18 10D 0 0.00772 -0.00254 -0.00250 0.00638 -0.00661
|
|
19 10D+1 0.00109 0.00477 -0.00092 0.00273 0.00574
|
|
20 10D-1 0.00007 -0.00130 -0.00788 0.00129 0.01008
|
|
21 10D+2 0.01499 0.00005 -0.00414 0.00514 0.01092
|
|
22 10D-2 -0.01056 -0.00580 -0.00180 0.01015 -0.00892
|
|
23 11D 0 -0.04196 -0.00221 0.03023 -0.00276 0.05468
|
|
24 11D+1 0.02240 0.10197 0.04406 -0.05373 -0.01417
|
|
25 11D-1 0.03037 0.03257 0.26970 -0.00057 -0.14433
|
|
26 11D+2 -0.23576 -0.02992 0.05655 -0.09718 0.01391
|
|
27 11D-2 -0.13612 0.18229 0.05165 -0.07541 0.06007
|
|
28 12D 0 -0.20169 0.13466 0.64824 -0.28282 0.14407
|
|
29 12D+1 -0.10250 1.30109 0.21125 -0.54113 -0.35650
|
|
30 12D-1 0.34562 0.03453 4.10722 -0.88782 0.53622
|
|
31 12D+2 -2.03748 -0.30122 0.57350 -0.43148 -0.54387
|
|
32 12D-2 -1.37843 3.37461 0.20550 -1.82279 0.31280
|
|
33 13F 0 -0.00608 0.00141 -0.01142 0.00961 0.00282
|
|
34 13F+1 0.00566 -0.00257 -0.00327 0.01068 0.00930
|
|
35 13F-1 0.00912 -0.00072 -0.00464 0.00422 -0.01952
|
|
36 13F+2 -0.00398 0.00323 -0.00956 -0.00220 -0.02103
|
|
37 13F-2 -0.00065 -0.00526 0.00839 -0.01292 -0.00026
|
|
38 13F+3 0.00272 -0.01649 -0.00278 0.02118 -0.00733
|
|
39 13F-3 -0.00121 0.00422 0.00717 -0.01171 -0.00096
|
|
40 14F 0 0.19495 -0.02335 0.22176 -0.16978 -0.02459
|
|
41 14F+1 -0.04238 0.07368 0.10831 -0.22354 -0.06425
|
|
42 14F-1 0.02076 0.01663 0.23508 -0.06463 0.15377
|
|
43 14F+2 0.07910 -0.04281 0.09892 0.09292 0.15939
|
|
44 14F-2 0.02367 0.12240 -0.00287 0.07630 -0.01770
|
|
45 14F+3 0.06272 0.27599 -0.09503 -0.25723 0.16000
|
|
46 14F-3 0.27838 -0.05497 -0.09440 -0.00538 0.05198
|
|
47 2 N 1S 0.04258 0.01476 0.01247 0.01841 0.00059
|
|
48 2S -0.02846 -0.04379 0.01168 -0.01310 -0.05568
|
|
49 3S 0.04326 -0.00662 0.04014 0.03843 -0.01200
|
|
50 4S -7.37146 -0.32780 -0.96046 -3.17516 -0.86890
|
|
51 5S -11.76107 -0.55936 -12.39281 -0.74256 0.30750
|
|
52 6PX -0.00141 0.04420 0.03818 0.08248 -0.04547
|
|
53 6PY -0.07286 0.04973 0.05985 -0.00178 -0.01667
|
|
54 6PZ 0.02322 0.03309 0.07605 0.00484 0.02232
|
|
55 7PX -0.12538 0.00600 -0.03818 0.05780 -0.00610
|
|
56 7PY -0.16377 0.10673 0.11033 0.07404 -0.18038
|
|
57 7PZ -0.03683 -0.03035 0.01068 -0.06611 0.10591
|
|
58 8PX -1.01276 1.04252 0.04567 -4.52052 -0.71408
|
|
59 8PY -4.54344 -0.55868 2.14777 1.48152 0.99073
|
|
60 8PZ 0.53818 -0.22103 0.29374 -1.47037 0.78188
|
|
61 9PX 0.31120 -0.69215 -0.48231 -0.31023 0.23299
|
|
62 9PY -2.45558 -0.02416 -1.41815 0.41696 0.31090
|
|
63 9PZ -0.30438 -0.14762 -0.80745 -0.19297 0.00978
|
|
64 10D 0 -0.00772 -0.00254 0.00250 0.00638 -0.00661
|
|
65 10D+1 0.00109 -0.00477 -0.00092 -0.00273 -0.00574
|
|
66 10D-1 0.00007 0.00130 -0.00788 -0.00129 -0.01008
|
|
67 10D+2 -0.01499 0.00005 0.00414 0.00514 0.01092
|
|
68 10D-2 0.01056 -0.00580 0.00180 0.01015 -0.00892
|
|
69 11D 0 0.04196 -0.00221 -0.03023 -0.00276 0.05468
|
|
70 11D+1 0.02240 -0.10197 0.04406 0.05373 0.01417
|
|
71 11D-1 0.03037 -0.03257 0.26970 0.00057 0.14433
|
|
72 11D+2 0.23576 -0.02992 -0.05655 -0.09718 0.01391
|
|
73 11D-2 0.13612 0.18229 -0.05165 -0.07541 0.06007
|
|
74 12D 0 0.20169 0.13466 -0.64824 -0.28282 0.14407
|
|
75 12D+1 -0.10250 -1.30109 0.21125 0.54113 0.35650
|
|
76 12D-1 0.34562 -0.03453 4.10722 0.88782 -0.53622
|
|
77 12D+2 2.03748 -0.30122 -0.57350 -0.43148 -0.54387
|
|
78 12D-2 1.37843 3.37461 -0.20550 -1.82279 0.31280
|
|
79 13F 0 0.00608 0.00141 0.01142 0.00961 0.00282
|
|
80 13F+1 0.00566 0.00257 -0.00327 -0.01068 -0.00930
|
|
81 13F-1 0.00912 0.00072 -0.00464 -0.00422 0.01952
|
|
82 13F+2 0.00398 0.00323 0.00956 -0.00220 -0.02103
|
|
83 13F-2 0.00065 -0.00526 -0.00839 -0.01292 -0.00026
|
|
84 13F+3 0.00272 0.01649 -0.00278 -0.02118 0.00733
|
|
85 13F-3 -0.00121 -0.00422 0.00717 0.01171 0.00096
|
|
86 14F 0 -0.19495 -0.02335 -0.22176 -0.16978 -0.02459
|
|
87 14F+1 -0.04238 -0.07368 0.10831 0.22354 0.06425
|
|
88 14F-1 0.02076 -0.01663 0.23508 0.06463 -0.15377
|
|
89 14F+2 -0.07910 -0.04281 -0.09892 0.09292 0.15939
|
|
90 14F-2 -0.02367 0.12240 0.00287 0.07630 -0.01770
|
|
91 14F+3 0.06272 -0.27599 -0.09503 0.25723 -0.16000
|
|
92 14F-3 0.27838 0.05497 -0.09440 0.00538 -0.05198
|
|
93 3 H 1S -0.00585 0.03056 -0.00921 0.03954 -0.02234
|
|
94 2S -0.53225 0.12301 -1.93500 1.84213 -0.39365
|
|
95 3S 1.61186 -3.52671 -8.94417 0.57894 -0.93785
|
|
96 4S 0.15847 -0.09946 -0.26605 0.11264 -0.06004
|
|
97 5PX -0.01254 0.02348 0.00546 0.01166 0.00438
|
|
98 5PY -0.00673 0.00849 0.03064 -0.02137 0.00666
|
|
99 5PZ 0.01421 -0.00896 0.01438 -0.02022 0.00298
|
|
100 6PX 0.19175 -0.25999 0.10871 -0.19607 0.06029
|
|
101 6PY 0.23131 -0.10215 -0.09421 -0.01712 -0.07482
|
|
102 6PZ 0.02787 0.12656 0.30727 0.01341 -0.06396
|
|
103 7PX 0.15694 -0.92559 1.38727 -0.05481 0.29266
|
|
104 7PY -0.62633 -0.18904 -0.38398 0.30270 0.35488
|
|
105 7PZ -1.28654 1.45464 1.54803 0.05658 0.11559
|
|
106 8D 0 -0.00437 -0.00105 -0.01598 -0.00403 -0.00340
|
|
107 8D+1 -0.00516 0.00558 -0.00177 -0.00421 -0.00974
|
|
108 8D-1 -0.00905 0.00058 -0.00628 0.00660 0.01310
|
|
109 8D+2 -0.00905 0.00123 -0.01403 0.00120 -0.00491
|
|
110 8D-2 -0.00721 0.00500 -0.00258 -0.00863 -0.00972
|
|
111 9D 0 0.12194 -0.16538 0.07892 -0.01804 0.20580
|
|
112 9D+1 -0.11138 0.29702 -0.07019 0.30275 0.19574
|
|
113 9D-1 -0.09065 0.20288 0.12945 0.04647 -0.59572
|
|
114 9D+2 0.04143 0.02806 -0.01250 -0.05908 -0.19613
|
|
115 9D-2 -0.13804 0.05860 0.11777 0.07679 0.12100
|
|
116 4 H 1S -0.00524 0.03961 -0.00680 -0.03300 0.05552
|
|
117 2S -0.73420 0.46469 -0.92789 1.79437 1.11072
|
|
118 3S -1.21191 4.13173 2.17431 0.84375 0.75032
|
|
119 4S 0.41296 0.18812 -0.18760 -0.00509 0.05493
|
|
120 5PX 0.01308 0.00859 -0.01658 0.01427 0.01020
|
|
121 5PY 0.01588 -0.01308 0.00136 -0.00707 -0.01149
|
|
122 5PZ -0.00048 -0.01486 0.01030 0.00037 0.01202
|
|
123 6PX -0.38453 -0.05125 -0.02422 0.39408 -0.17325
|
|
124 6PY -0.31100 0.04460 0.27766 -0.18003 0.02828
|
|
125 6PZ 0.02210 0.21932 -0.13425 0.03836 -0.16742
|
|
126 7PX -0.94564 0.68842 1.92234 -0.05719 0.25244
|
|
127 7PY -1.70491 -0.06197 0.07534 0.13963 0.04036
|
|
128 7PZ -0.07003 1.52888 0.20292 0.51389 0.33737
|
|
129 8D 0 0.00537 0.01812 0.00609 -0.02138 0.01263
|
|
130 8D+1 -0.00286 0.00419 -0.00046 -0.00212 -0.01430
|
|
131 8D-1 -0.00968 0.00104 0.01138 -0.00399 -0.00001
|
|
132 8D+2 -0.02018 0.01138 0.00334 0.00730 -0.01080
|
|
133 8D-2 -0.01016 0.00042 0.01778 -0.02346 0.00821
|
|
134 9D 0 0.02454 0.01954 -0.02297 -0.02758 -0.10054
|
|
135 9D+1 -0.01592 0.18140 -0.17641 0.24372 0.09835
|
|
136 9D-1 -0.04111 -0.04759 -0.04921 0.23200 0.12566
|
|
137 9D+2 -0.31257 -0.15441 0.11144 -0.11714 -0.11074
|
|
138 9D-2 -0.20383 -0.12908 0.08422 0.41608 -0.04439
|
|
139 5 H 1S 0.00585 0.03056 0.00921 0.03954 -0.02234
|
|
140 2S 0.53225 0.12301 1.93500 1.84213 -0.39365
|
|
141 3S -1.61186 -3.52671 8.94417 0.57894 -0.93785
|
|
142 4S -0.15847 -0.09946 0.26605 0.11264 -0.06004
|
|
143 5PX -0.01254 -0.02348 0.00546 -0.01166 -0.00438
|
|
144 5PY -0.00673 -0.00849 0.03064 0.02137 -0.00666
|
|
145 5PZ -0.01421 -0.00896 -0.01438 -0.02022 0.00298
|
|
146 6PX 0.19175 0.25999 0.10871 0.19607 -0.06029
|
|
147 6PY 0.23131 0.10215 -0.09421 0.01712 0.07482
|
|
148 6PZ -0.02787 0.12656 -0.30727 0.01341 -0.06396
|
|
149 7PX 0.15694 0.92559 1.38727 0.05481 -0.29266
|
|
150 7PY -0.62633 0.18904 -0.38398 -0.30270 -0.35488
|
|
151 7PZ 1.28654 1.45464 -1.54803 0.05658 0.11559
|
|
152 8D 0 0.00437 -0.00105 0.01598 -0.00403 -0.00340
|
|
153 8D+1 -0.00516 -0.00558 -0.00177 0.00421 0.00974
|
|
154 8D-1 -0.00905 -0.00058 -0.00628 -0.00660 -0.01310
|
|
155 8D+2 0.00905 0.00123 0.01403 0.00120 -0.00491
|
|
156 8D-2 0.00721 0.00500 0.00258 -0.00863 -0.00972
|
|
157 9D 0 -0.12194 -0.16538 -0.07892 -0.01804 0.20580
|
|
158 9D+1 -0.11138 -0.29702 -0.07019 -0.30275 -0.19574
|
|
159 9D-1 -0.09065 -0.20288 0.12945 -0.04647 0.59572
|
|
160 9D+2 -0.04143 0.02806 0.01250 -0.05908 -0.19613
|
|
161 9D-2 0.13804 0.05860 -0.11777 0.07679 0.12100
|
|
162 6 H 1S 0.00524 0.03961 0.00680 -0.03300 0.05552
|
|
163 2S 0.73420 0.46469 0.92789 1.79437 1.11072
|
|
164 3S 1.21191 4.13173 -2.17431 0.84375 0.75032
|
|
165 4S -0.41296 0.18812 0.18760 -0.00509 0.05493
|
|
166 5PX 0.01308 -0.00859 -0.01658 -0.01427 -0.01020
|
|
167 5PY 0.01588 0.01308 0.00136 0.00707 0.01149
|
|
168 5PZ 0.00048 -0.01486 -0.01030 0.00037 0.01202
|
|
169 6PX -0.38453 0.05125 -0.02422 -0.39408 0.17325
|
|
170 6PY -0.31100 -0.04460 0.27766 0.18003 -0.02828
|
|
171 6PZ -0.02210 0.21932 0.13425 0.03836 -0.16742
|
|
172 7PX -0.94564 -0.68842 1.92234 0.05719 -0.25244
|
|
173 7PY -1.70491 0.06197 0.07534 -0.13963 -0.04036
|
|
174 7PZ 0.07003 1.52888 -0.20292 0.51389 0.33737
|
|
175 8D 0 -0.00537 0.01812 -0.00609 -0.02138 0.01263
|
|
176 8D+1 -0.00286 -0.00419 -0.00046 0.00212 0.01430
|
|
177 8D-1 -0.00968 -0.00104 0.01138 0.00399 0.00001
|
|
178 8D+2 0.02018 0.01138 -0.00334 0.00730 -0.01080
|
|
179 8D-2 0.01016 0.00042 -0.01778 -0.02346 0.00821
|
|
180 9D 0 -0.02454 0.01954 0.02297 -0.02758 -0.10054
|
|
181 9D+1 -0.01592 -0.18140 -0.17641 -0.24372 -0.09835
|
|
182 9D-1 -0.04111 0.04759 -0.04921 -0.23200 -0.12566
|
|
183 9D+2 0.31257 -0.15441 -0.11144 -0.11714 -0.11074
|
|
184 9D-2 0.20383 -0.12908 -0.08422 0.41608 -0.04439
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 0.85016 0.86353 0.86523 0.89331 0.91430
|
|
1 1 N 1S 0.02234 -0.01990 0.01007 0.00050 -0.01272
|
|
2 2S -0.00690 0.08943 -0.10559 0.00704 0.09464
|
|
3 3S 0.03540 0.05739 -0.09276 -0.00177 0.08413
|
|
4 4S -2.13411 -3.81243 6.73157 0.71328 -6.38030
|
|
5 5S 2.64254 -3.89240 16.14212 -1.04080 -5.90326
|
|
6 6PX 0.00499 -0.10850 0.05875 -0.04779 -0.13144
|
|
7 6PY -0.02238 0.08732 -0.02905 -0.02518 -0.00421
|
|
8 6PZ -0.01684 0.04074 -0.11138 0.05691 -0.02031
|
|
9 7PX 0.08857 -0.03583 -0.08942 -0.04100 0.07489
|
|
10 7PY -0.12001 0.07573 -0.02236 -0.25597 -0.13066
|
|
11 7PZ -0.00018 0.01303 -0.04655 -0.03991 -0.07333
|
|
12 8PX 1.21194 3.78773 -0.67403 2.03024 4.51813
|
|
13 8PY -0.39729 -2.40690 -0.77117 3.21034 0.84531
|
|
14 8PZ -1.27837 0.39348 2.33741 0.40937 -0.53346
|
|
15 9PX -0.17153 2.42523 -0.30053 0.23713 1.73540
|
|
16 9PY 0.08362 -0.68710 -2.40284 1.62969 1.22440
|
|
17 9PZ 1.51197 -0.32643 1.45273 0.05998 1.20700
|
|
18 10D 0 -0.00430 -0.00575 0.00413 -0.00442 0.00023
|
|
19 10D+1 0.00658 -0.00852 0.01187 -0.01268 -0.00361
|
|
20 10D-1 -0.00527 -0.00153 0.00464 -0.00758 0.00414
|
|
21 10D+2 -0.00249 0.00286 0.01339 -0.00277 -0.00284
|
|
22 10D-2 -0.00531 -0.00273 -0.00208 0.00348 0.00543
|
|
23 11D 0 0.01401 0.08179 -0.05576 -0.13326 0.02515
|
|
24 11D+1 -0.12084 -0.01433 0.02838 0.05478 -0.11269
|
|
25 11D-1 0.12973 -0.05178 0.07239 -0.07401 -0.06493
|
|
26 11D+2 0.00462 -0.08679 -0.07533 -0.09183 -0.14213
|
|
27 11D-2 0.08708 0.19452 -0.13384 -0.08958 0.08220
|
|
28 12D 0 0.21854 0.17118 -0.46302 0.58561 -0.18693
|
|
29 12D+1 -0.97076 0.79739 -0.12017 0.41207 -0.10150
|
|
30 12D-1 1.88677 0.55678 0.88940 0.32399 1.23446
|
|
31 12D+2 -0.37405 -0.63055 -0.80844 0.12965 0.00024
|
|
32 12D-2 0.87706 0.94586 -0.47041 -0.26233 -0.06093
|
|
33 13F 0 -0.00437 -0.00783 0.01889 -0.00299 -0.00356
|
|
34 13F+1 0.01069 -0.01014 0.00537 -0.00716 -0.01067
|
|
35 13F-1 -0.00453 -0.00878 0.00595 -0.00108 -0.00138
|
|
36 13F+2 -0.01399 -0.00020 0.00029 -0.00581 -0.00963
|
|
37 13F-2 -0.01412 0.00169 0.02616 -0.01345 -0.00425
|
|
38 13F+3 0.00460 0.01705 -0.01079 0.00243 0.00697
|
|
39 13F-3 -0.01807 -0.00814 0.01193 -0.00293 -0.01114
|
|
40 14F 0 0.00660 -0.00610 -0.19569 -0.07420 -0.10059
|
|
41 14F+1 -0.15235 -0.00069 0.06866 0.12563 0.06048
|
|
42 14F-1 0.01966 0.07393 0.14378 -0.06941 -0.15391
|
|
43 14F+2 0.25598 0.04264 -0.11723 0.09093 0.34986
|
|
44 14F-2 0.00687 -0.04039 -0.12910 0.22894 -0.00977
|
|
45 14F+3 0.00799 -0.15229 0.02596 0.07006 0.12967
|
|
46 14F-3 0.05667 -0.11296 0.09112 0.04735 0.07974
|
|
47 2 N 1S -0.02234 -0.01990 -0.01007 0.00050 0.01272
|
|
48 2S 0.00690 0.08943 0.10559 0.00704 -0.09464
|
|
49 3S -0.03540 0.05739 0.09276 -0.00177 -0.08413
|
|
50 4S 2.13411 -3.81243 -6.73157 0.71328 6.38030
|
|
51 5S -2.64254 -3.89240 -16.14212 -1.04080 5.90326
|
|
52 6PX 0.00499 0.10850 0.05875 0.04779 -0.13144
|
|
53 6PY -0.02238 -0.08732 -0.02905 0.02518 -0.00421
|
|
54 6PZ 0.01684 0.04074 0.11138 0.05691 0.02031
|
|
55 7PX 0.08857 0.03583 -0.08942 0.04100 0.07489
|
|
56 7PY -0.12001 -0.07573 -0.02236 0.25597 -0.13066
|
|
57 7PZ 0.00018 0.01303 0.04655 -0.03991 0.07333
|
|
58 8PX 1.21194 -3.78773 -0.67403 -2.03024 4.51813
|
|
59 8PY -0.39729 2.40690 -0.77117 -3.21034 0.84531
|
|
60 8PZ 1.27837 0.39348 -2.33741 0.40937 0.53346
|
|
61 9PX -0.17153 -2.42523 -0.30053 -0.23713 1.73540
|
|
62 9PY 0.08362 0.68710 -2.40284 -1.62969 1.22440
|
|
63 9PZ -1.51197 -0.32643 -1.45273 0.05998 -1.20700
|
|
64 10D 0 0.00430 -0.00575 -0.00413 -0.00442 -0.00023
|
|
65 10D+1 0.00658 0.00852 0.01187 0.01268 -0.00361
|
|
66 10D-1 -0.00527 0.00153 0.00464 0.00758 0.00414
|
|
67 10D+2 0.00249 0.00286 -0.01339 -0.00277 0.00284
|
|
68 10D-2 0.00531 -0.00273 0.00208 0.00348 -0.00543
|
|
69 11D 0 -0.01401 0.08179 0.05576 -0.13326 -0.02515
|
|
70 11D+1 -0.12084 0.01433 0.02838 -0.05478 -0.11269
|
|
71 11D-1 0.12973 0.05178 0.07239 0.07401 -0.06493
|
|
72 11D+2 -0.00462 -0.08679 0.07533 -0.09183 0.14213
|
|
73 11D-2 -0.08708 0.19452 0.13384 -0.08958 -0.08220
|
|
74 12D 0 -0.21854 0.17118 0.46302 0.58561 0.18693
|
|
75 12D+1 -0.97076 -0.79739 -0.12017 -0.41207 -0.10150
|
|
76 12D-1 1.88677 -0.55678 0.88940 -0.32399 1.23446
|
|
77 12D+2 0.37405 -0.63055 0.80844 0.12965 -0.00024
|
|
78 12D-2 -0.87706 0.94586 0.47041 -0.26233 0.06093
|
|
79 13F 0 0.00437 -0.00783 -0.01889 -0.00299 0.00356
|
|
80 13F+1 0.01069 0.01014 0.00537 0.00716 -0.01067
|
|
81 13F-1 -0.00453 0.00878 0.00595 0.00108 -0.00138
|
|
82 13F+2 0.01399 -0.00020 -0.00029 -0.00581 0.00963
|
|
83 13F-2 0.01412 0.00169 -0.02616 -0.01345 0.00425
|
|
84 13F+3 0.00460 -0.01705 -0.01079 -0.00243 0.00697
|
|
85 13F-3 -0.01807 0.00814 0.01193 0.00293 -0.01114
|
|
86 14F 0 -0.00660 -0.00610 0.19569 -0.07420 0.10059
|
|
87 14F+1 -0.15235 0.00069 0.06866 -0.12563 0.06048
|
|
88 14F-1 0.01966 -0.07393 0.14378 0.06941 -0.15391
|
|
89 14F+2 -0.25598 0.04264 0.11723 0.09093 -0.34986
|
|
90 14F-2 -0.00687 -0.04039 0.12910 0.22894 0.00977
|
|
91 14F+3 0.00799 0.15229 0.02596 -0.07006 0.12967
|
|
92 14F-3 0.05667 0.11296 0.09112 -0.04735 0.07974
|
|
93 3 H 1S 0.01461 -0.06040 0.08277 -0.04525 0.00224
|
|
94 2S 0.69665 -0.52744 -0.88441 -0.96775 1.10687
|
|
95 3S -1.54250 0.20203 -5.18576 1.44644 -1.06396
|
|
96 4S -0.23325 0.11067 -0.06376 0.02901 -1.11952
|
|
97 5PX -0.00627 0.02770 -0.00010 0.02038 0.03436
|
|
98 5PY 0.01114 0.00288 0.00216 0.01805 -0.00699
|
|
99 5PZ -0.00665 0.01010 -0.00135 0.00417 -0.01199
|
|
100 6PX 0.10763 -0.40781 0.27496 -0.47398 -0.60054
|
|
101 6PY -0.16363 -0.04856 0.00041 -0.26304 0.01138
|
|
102 6PZ -0.05605 -0.30646 0.69250 -0.18151 -0.27406
|
|
103 7PX -0.08075 -0.87578 0.23061 -1.32824 -1.80425
|
|
104 7PY -1.19183 -0.06336 -0.33245 -0.77066 0.15966
|
|
105 7PZ 0.25716 0.66898 0.46900 -0.26840 0.34766
|
|
106 8D 0 0.00580 0.01616 -0.03845 0.01375 0.01224
|
|
107 8D+1 -0.01558 0.01347 -0.02832 0.01237 -0.00081
|
|
108 8D-1 0.00564 0.01109 -0.01166 0.00905 0.00244
|
|
109 8D+2 -0.01103 0.00419 -0.00840 -0.00557 -0.00708
|
|
110 8D-2 0.01537 0.00465 -0.00587 0.01021 0.00309
|
|
111 9D 0 -0.11947 -0.10899 0.19551 -0.20951 0.01811
|
|
112 9D+1 0.31120 0.26224 0.02539 0.74536 0.99247
|
|
113 9D-1 -0.06171 -0.09027 0.13656 0.32231 -0.34465
|
|
114 9D+2 -0.25417 0.13202 -0.03808 0.11516 0.29811
|
|
115 9D-2 -0.49500 0.08207 0.35145 0.10165 0.24972
|
|
116 4 H 1S 0.02436 -0.08087 0.07929 -0.02375 -0.07092
|
|
117 2S 1.81492 1.67605 -0.39969 -0.00623 1.84539
|
|
118 3S 1.12450 6.69762 -2.94915 0.09592 6.46051
|
|
119 4S -0.13956 0.33903 -0.10888 0.01147 1.18820
|
|
120 5PX 0.02200 0.00996 0.00336 0.01119 0.01366
|
|
121 5PY -0.01616 -0.02732 0.00282 0.03788 0.01735
|
|
122 5PZ 0.01217 -0.00372 0.01568 0.01055 0.01733
|
|
123 6PX 0.13012 0.76180 -0.55839 -0.09286 0.76973
|
|
124 6PY -0.07991 0.15109 0.08057 -0.45484 -0.70137
|
|
125 6PZ -0.10501 0.28329 -0.52389 -0.08277 -0.16268
|
|
126 7PX 0.90334 0.84034 -0.28517 -0.89880 1.15948
|
|
127 7PY 0.23572 1.06908 -0.37943 -1.99046 -1.62822
|
|
128 7PZ -1.04588 0.70510 -0.73333 -0.62372 -1.04959
|
|
129 8D 0 -0.00778 -0.01626 0.01099 0.00558 -0.01910
|
|
130 8D+1 -0.00537 0.02694 -0.02929 0.00787 0.01512
|
|
131 8D-1 -0.00453 0.00543 0.01709 0.00613 0.00682
|
|
132 8D+2 0.00154 0.02919 -0.02642 0.01124 0.02601
|
|
133 8D-2 -0.01131 -0.01329 0.00823 -0.00697 -0.03223
|
|
134 9D 0 -0.32759 0.23107 -0.10353 -0.19711 -0.29299
|
|
135 9D+1 -0.08828 -0.07821 -0.28181 -0.24032 -0.59148
|
|
136 9D-1 0.21538 -0.04081 -0.35169 -0.06219 -0.17313
|
|
137 9D+2 0.15672 0.18998 -0.11668 -0.70232 -0.23299
|
|
138 9D-2 0.16322 0.65971 0.03283 -0.75069 -0.48868
|
|
139 5 H 1S -0.01461 -0.06040 -0.08277 -0.04525 -0.00224
|
|
140 2S -0.69665 -0.52744 0.88441 -0.96775 -1.10687
|
|
141 3S 1.54250 0.20203 5.18576 1.44644 1.06396
|
|
142 4S 0.23325 0.11067 0.06376 0.02901 1.11952
|
|
143 5PX -0.00627 -0.02770 -0.00010 -0.02038 0.03436
|
|
144 5PY 0.01114 -0.00288 0.00216 -0.01805 -0.00699
|
|
145 5PZ 0.00665 0.01010 0.00135 0.00417 0.01199
|
|
146 6PX 0.10763 0.40781 0.27496 0.47398 -0.60054
|
|
147 6PY -0.16363 0.04856 0.00041 0.26304 0.01138
|
|
148 6PZ 0.05605 -0.30646 -0.69250 -0.18151 0.27406
|
|
149 7PX -0.08075 0.87578 0.23061 1.32824 -1.80425
|
|
150 7PY -1.19183 0.06336 -0.33245 0.77066 0.15966
|
|
151 7PZ -0.25716 0.66898 -0.46900 -0.26840 -0.34766
|
|
152 8D 0 -0.00580 0.01616 0.03845 0.01375 -0.01224
|
|
153 8D+1 -0.01558 -0.01347 -0.02832 -0.01237 -0.00081
|
|
154 8D-1 0.00564 -0.01109 -0.01166 -0.00905 0.00244
|
|
155 8D+2 0.01103 0.00419 0.00840 -0.00557 0.00708
|
|
156 8D-2 -0.01537 0.00465 0.00587 0.01021 -0.00309
|
|
157 9D 0 0.11947 -0.10899 -0.19551 -0.20951 -0.01811
|
|
158 9D+1 0.31120 -0.26224 0.02539 -0.74536 0.99247
|
|
159 9D-1 -0.06171 0.09027 0.13656 -0.32231 -0.34465
|
|
160 9D+2 0.25417 0.13202 0.03808 0.11516 -0.29811
|
|
161 9D-2 0.49500 0.08207 -0.35145 0.10165 -0.24972
|
|
162 6 H 1S -0.02436 -0.08087 -0.07929 -0.02375 0.07092
|
|
163 2S -1.81492 1.67605 0.39969 -0.00623 -1.84539
|
|
164 3S -1.12450 6.69762 2.94915 0.09592 -6.46051
|
|
165 4S 0.13956 0.33903 0.10888 0.01147 -1.18820
|
|
166 5PX 0.02200 -0.00996 0.00336 -0.01119 0.01366
|
|
167 5PY -0.01616 0.02732 0.00282 -0.03788 0.01735
|
|
168 5PZ -0.01217 -0.00372 -0.01568 0.01055 -0.01733
|
|
169 6PX 0.13012 -0.76180 -0.55839 0.09286 0.76973
|
|
170 6PY -0.07991 -0.15109 0.08057 0.45484 -0.70137
|
|
171 6PZ 0.10501 0.28329 0.52389 -0.08277 0.16268
|
|
172 7PX 0.90334 -0.84034 -0.28517 0.89880 1.15948
|
|
173 7PY 0.23572 -1.06908 -0.37943 1.99046 -1.62822
|
|
174 7PZ 1.04588 0.70510 0.73333 -0.62372 1.04959
|
|
175 8D 0 0.00778 -0.01626 -0.01099 0.00558 0.01910
|
|
176 8D+1 -0.00537 -0.02694 -0.02929 -0.00787 0.01512
|
|
177 8D-1 -0.00453 -0.00543 0.01709 -0.00613 0.00682
|
|
178 8D+2 -0.00154 0.02919 0.02642 0.01124 -0.02601
|
|
179 8D-2 0.01131 -0.01329 -0.00823 -0.00697 0.03223
|
|
180 9D 0 0.32759 0.23107 0.10353 -0.19711 0.29299
|
|
181 9D+1 -0.08828 0.07821 -0.28181 0.24032 -0.59148
|
|
182 9D-1 0.21538 0.04081 -0.35169 0.06219 -0.17313
|
|
183 9D+2 -0.15672 0.18998 0.11668 -0.70232 0.23299
|
|
184 9D-2 -0.16322 0.65971 -0.03283 -0.75069 0.48868
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 0.92647 0.92746 0.97228 1.00059 1.00251
|
|
1 1 N 1S -0.01302 -0.00485 -0.01913 -0.01005 -0.00388
|
|
2 2S 0.03553 -0.09352 0.03872 -0.00395 -0.01030
|
|
3 3S 0.03259 -0.07326 0.04245 0.00525 0.01112
|
|
4 4S -2.18869 7.32928 -2.39945 -2.45258 -1.15638
|
|
5 5S -1.72258 5.28089 1.80089 -0.00853 2.84111
|
|
6 6PX 0.02577 0.04854 0.03093 0.10234 -0.01619
|
|
7 6PY 0.01963 0.11893 0.09345 0.01996 0.03921
|
|
8 6PZ 0.13385 -0.04868 0.10568 0.06555 -0.02659
|
|
9 7PX 0.00174 -0.12511 -0.01284 -0.15026 -0.05117
|
|
10 7PY -0.24683 0.27118 0.02059 0.00690 0.02672
|
|
11 7PZ -0.07612 0.01074 -0.10780 -0.17892 -0.06692
|
|
12 8PX -1.92579 -1.33578 0.04551 1.69173 -0.47470
|
|
13 8PY 0.67734 -5.30407 -5.49473 -1.02728 -1.82248
|
|
14 8PZ -4.50788 4.34314 -5.80683 1.31477 -2.27585
|
|
15 9PX -1.27173 0.16059 -0.24243 0.64993 -0.74492
|
|
16 9PY 0.41945 -2.94532 -1.19822 -0.33147 -1.33743
|
|
17 9PZ -1.56024 -0.57332 -0.70433 0.46142 -1.34124
|
|
18 10D 0 -0.00439 -0.00310 -0.00679 -0.02243 -0.00234
|
|
19 10D+1 -0.00648 0.00907 -0.00864 0.01062 0.00710
|
|
20 10D-1 -0.00188 0.00274 -0.00264 -0.01828 0.00798
|
|
21 10D+2 0.00020 -0.00502 -0.00186 0.01630 -0.00319
|
|
22 10D-2 -0.00013 -0.00610 -0.00969 -0.00739 0.01533
|
|
23 11D 0 -0.12627 0.04235 -0.10774 -0.00968 0.09151
|
|
24 11D+1 -0.03735 0.03793 -0.05188 -0.10420 -0.06879
|
|
25 11D-1 -0.16587 -0.01075 -0.13519 0.01155 -0.06454
|
|
26 11D+2 -0.09147 0.19503 0.04821 0.03266 0.01464
|
|
27 11D-2 -0.06058 -0.02091 0.01293 -0.02046 -0.09361
|
|
28 12D 0 -0.06248 0.27326 -0.07306 1.08929 -1.47856
|
|
29 12D+1 0.08452 0.14096 -0.00808 -0.30192 -0.31307
|
|
30 12D-1 -0.17101 -2.36627 2.45996 0.68250 0.47856
|
|
31 12D+2 0.40706 0.04536 -0.93357 -1.18146 0.82504
|
|
32 12D-2 -0.59945 0.27398 -0.14993 0.08764 -0.12430
|
|
33 13F 0 -0.01058 0.00473 -0.01484 -0.00270 -0.00403
|
|
34 13F+1 0.00370 -0.00257 0.00565 0.00971 0.00425
|
|
35 13F-1 -0.01469 0.00766 -0.00855 -0.00595 -0.01320
|
|
36 13F+2 0.00750 -0.00092 -0.01018 -0.00073 -0.01854
|
|
37 13F-2 -0.00882 0.00440 0.01697 0.00797 -0.00134
|
|
38 13F+3 0.00286 0.00134 0.00031 0.00120 -0.00123
|
|
39 13F-3 0.00250 0.00077 -0.00229 0.00703 0.00706
|
|
40 14F 0 0.03938 0.13951 0.16937 0.05527 0.06478
|
|
41 14F+1 -0.24732 0.21180 -0.14660 -0.15518 -0.02367
|
|
42 14F-1 -0.01057 -0.09657 -0.06640 0.11163 0.01510
|
|
43 14F+2 -0.16099 0.07262 0.20463 -0.02204 0.26491
|
|
44 14F-2 0.05835 -0.02716 -0.16280 -0.14364 -0.04014
|
|
45 14F+3 -0.04583 -0.12099 0.01426 -0.01532 0.02230
|
|
46 14F-3 -0.09014 0.06143 -0.02390 -0.12945 -0.07598
|
|
47 2 N 1S -0.01302 0.00485 0.01913 -0.01005 0.00388
|
|
48 2S 0.03553 0.09352 -0.03872 -0.00395 0.01030
|
|
49 3S 0.03259 0.07326 -0.04245 0.00525 -0.01112
|
|
50 4S -2.18869 -7.32928 2.39945 -2.45258 1.15638
|
|
51 5S -1.72258 -5.28089 -1.80089 -0.00853 -2.84111
|
|
52 6PX -0.02577 0.04854 0.03093 -0.10234 -0.01619
|
|
53 6PY -0.01963 0.11893 0.09345 -0.01996 0.03921
|
|
54 6PZ 0.13385 0.04868 -0.10568 0.06555 0.02659
|
|
55 7PX -0.00174 -0.12511 -0.01284 0.15026 -0.05117
|
|
56 7PY 0.24683 0.27118 0.02059 -0.00690 0.02672
|
|
57 7PZ -0.07612 -0.01074 0.10780 -0.17892 0.06692
|
|
58 8PX 1.92579 -1.33578 0.04551 -1.69173 -0.47470
|
|
59 8PY -0.67734 -5.30407 -5.49473 1.02728 -1.82248
|
|
60 8PZ -4.50788 -4.34314 5.80683 1.31477 2.27585
|
|
61 9PX 1.27173 0.16059 -0.24243 -0.64993 -0.74492
|
|
62 9PY -0.41945 -2.94532 -1.19822 0.33147 -1.33743
|
|
63 9PZ -1.56024 0.57332 0.70433 0.46142 1.34124
|
|
64 10D 0 -0.00439 0.00310 0.00679 -0.02243 0.00234
|
|
65 10D+1 0.00648 0.00907 -0.00864 -0.01062 0.00710
|
|
66 10D-1 0.00188 0.00274 -0.00264 0.01828 0.00798
|
|
67 10D+2 0.00020 0.00502 0.00186 0.01630 0.00319
|
|
68 10D-2 -0.00013 0.00610 0.00969 -0.00739 -0.01533
|
|
69 11D 0 -0.12627 -0.04235 0.10774 -0.00968 -0.09151
|
|
70 11D+1 0.03735 0.03793 -0.05188 0.10420 -0.06879
|
|
71 11D-1 0.16587 -0.01075 -0.13519 -0.01155 -0.06454
|
|
72 11D+2 -0.09147 -0.19503 -0.04821 0.03266 -0.01464
|
|
73 11D-2 -0.06058 0.02091 -0.01293 -0.02046 0.09361
|
|
74 12D 0 -0.06248 -0.27326 0.07306 1.08929 1.47856
|
|
75 12D+1 -0.08452 0.14096 -0.00808 0.30192 -0.31307
|
|
76 12D-1 0.17101 -2.36627 2.45996 -0.68250 0.47856
|
|
77 12D+2 0.40706 -0.04536 0.93357 -1.18146 -0.82504
|
|
78 12D-2 -0.59945 -0.27398 0.14993 0.08764 0.12430
|
|
79 13F 0 -0.01058 -0.00473 0.01484 -0.00270 0.00403
|
|
80 13F+1 -0.00370 -0.00257 0.00565 -0.00971 0.00425
|
|
81 13F-1 0.01469 0.00766 -0.00855 0.00595 -0.01320
|
|
82 13F+2 0.00750 0.00092 0.01018 -0.00073 0.01854
|
|
83 13F-2 -0.00882 -0.00440 -0.01697 0.00797 0.00134
|
|
84 13F+3 -0.00286 0.00134 0.00031 -0.00120 -0.00123
|
|
85 13F-3 -0.00250 0.00077 -0.00229 -0.00703 0.00706
|
|
86 14F 0 0.03938 -0.13951 -0.16937 0.05527 -0.06478
|
|
87 14F+1 0.24732 0.21180 -0.14660 0.15518 -0.02367
|
|
88 14F-1 0.01057 -0.09657 -0.06640 -0.11163 0.01510
|
|
89 14F+2 -0.16099 -0.07262 -0.20463 -0.02204 -0.26491
|
|
90 14F-2 0.05835 0.02716 0.16280 -0.14364 0.04014
|
|
91 14F+3 0.04583 -0.12099 0.01426 0.01532 0.02230
|
|
92 14F-3 0.09014 0.06143 -0.02390 0.12945 -0.07598
|
|
93 3 H 1S -0.07283 0.00730 -0.07619 -0.05855 0.00419
|
|
94 2S 1.55200 -1.18958 1.78895 -0.84037 2.03582
|
|
95 3S 6.28120 1.25261 6.48559 3.00484 -2.05108
|
|
96 4S 1.11460 0.79859 0.92916 0.22657 0.72959
|
|
97 5PX -0.02481 0.00385 -0.00061 0.01210 -0.00625
|
|
98 5PY 0.02163 -0.03396 -0.00684 -0.00617 -0.01287
|
|
99 5PZ -0.01420 0.02170 0.00854 0.03375 -0.01777
|
|
100 6PX 0.15680 -0.03368 -0.07448 0.18455 -0.09385
|
|
101 6PY -0.63277 0.74526 -0.15846 -0.01825 0.05891
|
|
102 6PZ -0.68311 0.08233 -1.02212 -0.58230 -0.06308
|
|
103 7PX 0.95252 -0.70235 -0.53460 -0.65799 1.58558
|
|
104 7PY -1.41526 2.90806 -1.31020 -0.79851 1.44245
|
|
105 7PZ -1.28343 -1.16381 -2.28340 -2.31058 0.51805
|
|
106 8D 0 0.03046 -0.00664 0.03058 0.01884 -0.01187
|
|
107 8D+1 0.01941 -0.00319 0.01023 -0.01464 0.00469
|
|
108 8D-1 0.03044 -0.02110 0.02237 0.00213 -0.00274
|
|
109 8D+2 0.00389 0.00160 -0.01179 -0.00754 -0.00110
|
|
110 8D-2 -0.00098 0.00297 -0.00705 -0.00061 0.01392
|
|
111 9D 0 0.06007 0.41017 0.55659 0.73367 0.80361
|
|
112 9D+1 -0.54064 0.22890 0.22334 0.21778 -0.25722
|
|
113 9D-1 0.48347 -0.49682 -0.35157 0.70432 -0.49984
|
|
114 9D+2 -0.51863 0.46440 0.22403 0.10894 -0.12620
|
|
115 9D-2 -0.10857 -0.34048 0.13773 -0.02476 -0.37343
|
|
116 4 H 1S 0.00565 0.00388 0.01164 0.07842 -0.01121
|
|
117 2S -0.39260 -1.15359 0.81118 2.02802 -0.57821
|
|
118 3S -3.13160 -3.28559 0.66759 -2.06074 2.73438
|
|
119 4S -0.91800 0.25877 -0.07697 -0.16432 -0.14999
|
|
120 5PX 0.00062 -0.01389 0.00453 0.02769 -0.02101
|
|
121 5PY -0.00084 -0.01512 -0.00980 -0.00510 -0.00129
|
|
122 5PZ -0.03361 0.01984 -0.01853 0.01261 -0.00981
|
|
123 6PX -0.01827 -0.36364 0.02198 -0.34563 0.26112
|
|
124 6PY 0.06414 0.45493 0.16205 0.11167 0.02532
|
|
125 6PZ 0.53594 -0.40108 0.24471 -0.01292 -0.11159
|
|
126 7PX -1.08209 -1.11838 0.37949 -1.37278 1.61384
|
|
127 7PY 0.30754 1.37690 -0.00135 0.80540 -0.40520
|
|
128 7PZ 1.64811 -1.17322 0.32703 -1.12109 1.17142
|
|
129 8D 0 -0.00307 0.01692 0.00850 0.01181 -0.01415
|
|
130 8D+1 -0.00071 -0.00323 -0.00431 0.00100 -0.01531
|
|
131 8D-1 -0.00435 0.00234 0.01811 0.00116 0.00416
|
|
132 8D+2 0.00125 -0.01524 -0.00305 -0.02243 0.00423
|
|
133 8D-2 0.00219 0.01787 -0.00534 0.00946 0.00731
|
|
134 9D 0 0.24125 -0.14799 -0.03283 0.04708 0.30233
|
|
135 9D+1 1.02371 -0.67714 0.36421 -0.51586 0.35410
|
|
136 9D-1 -0.17664 0.38297 -0.58429 -0.09376 0.10513
|
|
137 9D+2 -0.10556 0.24954 -0.01242 -0.22090 -0.09753
|
|
138 9D-2 0.05220 0.35544 0.48761 0.64166 -0.35876
|
|
139 5 H 1S -0.07283 -0.00730 0.07619 -0.05855 -0.00419
|
|
140 2S 1.55200 1.18958 -1.78895 -0.84037 -2.03582
|
|
141 3S 6.28120 -1.25261 -6.48559 3.00484 2.05108
|
|
142 4S 1.11460 -0.79859 -0.92916 0.22657 -0.72959
|
|
143 5PX 0.02481 0.00385 -0.00061 -0.01210 -0.00625
|
|
144 5PY -0.02163 -0.03396 -0.00684 0.00617 -0.01287
|
|
145 5PZ -0.01420 -0.02170 -0.00854 0.03375 0.01777
|
|
146 6PX -0.15680 -0.03368 -0.07448 -0.18455 -0.09385
|
|
147 6PY 0.63277 0.74526 -0.15846 0.01825 0.05891
|
|
148 6PZ -0.68311 -0.08233 1.02212 -0.58230 0.06308
|
|
149 7PX -0.95252 -0.70235 -0.53460 0.65799 1.58558
|
|
150 7PY 1.41526 2.90806 -1.31020 0.79851 1.44245
|
|
151 7PZ -1.28343 1.16381 2.28340 -2.31058 -0.51805
|
|
152 8D 0 0.03046 0.00664 -0.03058 0.01884 0.01187
|
|
153 8D+1 -0.01941 -0.00319 0.01023 0.01464 0.00469
|
|
154 8D-1 -0.03044 -0.02110 0.02237 -0.00213 -0.00274
|
|
155 8D+2 0.00389 -0.00160 0.01179 -0.00754 0.00110
|
|
156 8D-2 -0.00098 -0.00297 0.00705 -0.00061 -0.01392
|
|
157 9D 0 0.06007 -0.41017 -0.55659 0.73367 -0.80361
|
|
158 9D+1 0.54064 0.22890 0.22334 -0.21778 -0.25722
|
|
159 9D-1 -0.48347 -0.49682 -0.35157 -0.70432 -0.49984
|
|
160 9D+2 -0.51863 -0.46440 -0.22403 0.10894 0.12620
|
|
161 9D-2 -0.10857 0.34048 -0.13773 -0.02476 0.37343
|
|
162 6 H 1S 0.00565 -0.00388 -0.01164 0.07842 0.01121
|
|
163 2S -0.39260 1.15359 -0.81118 2.02802 0.57821
|
|
164 3S -3.13160 3.28559 -0.66759 -2.06074 -2.73438
|
|
165 4S -0.91800 -0.25877 0.07697 -0.16432 0.14999
|
|
166 5PX -0.00062 -0.01389 0.00453 -0.02769 -0.02101
|
|
167 5PY 0.00084 -0.01512 -0.00980 0.00510 -0.00129
|
|
168 5PZ -0.03361 -0.01984 0.01853 0.01261 0.00981
|
|
169 6PX 0.01827 -0.36364 0.02198 0.34563 0.26112
|
|
170 6PY -0.06414 0.45493 0.16205 -0.11167 0.02532
|
|
171 6PZ 0.53594 0.40108 -0.24471 -0.01292 0.11159
|
|
172 7PX 1.08209 -1.11838 0.37949 1.37278 1.61384
|
|
173 7PY -0.30754 1.37690 -0.00135 -0.80540 -0.40520
|
|
174 7PZ 1.64811 1.17322 -0.32703 -1.12109 -1.17142
|
|
175 8D 0 -0.00307 -0.01692 -0.00850 0.01181 0.01415
|
|
176 8D+1 0.00071 -0.00323 -0.00431 -0.00100 -0.01531
|
|
177 8D-1 0.00435 0.00234 0.01811 -0.00116 0.00416
|
|
178 8D+2 0.00125 0.01524 0.00305 -0.02243 -0.00423
|
|
179 8D-2 0.00219 -0.01787 0.00534 0.00946 -0.00731
|
|
180 9D 0 0.24125 0.14799 0.03283 0.04708 -0.30233
|
|
181 9D+1 -1.02371 -0.67714 0.36421 0.51586 0.35410
|
|
182 9D-1 0.17664 0.38297 -0.58429 0.09376 0.10513
|
|
183 9D+2 -0.10556 -0.24954 0.01242 -0.22090 0.09753
|
|
184 9D-2 0.05220 -0.35544 -0.48761 0.64166 0.35876
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 1.02314 1.03762 1.04776 1.08538 1.08597
|
|
1 1 N 1S 0.07126 -0.02125 -0.02541 0.06086 -0.00296
|
|
2 2S -0.09488 -0.01379 0.07714 0.02287 -0.00212
|
|
3 3S -0.03330 -0.01729 0.04892 0.03169 0.01778
|
|
4 4S 7.26434 -0.41519 -5.85661 5.97765 -1.84653
|
|
5 5S 1.67152 1.93149 -1.83597 0.90962 0.16353
|
|
6 6PX 0.07552 -0.08623 0.03809 0.05698 0.01936
|
|
7 6PY -0.04877 0.04561 0.02053 -0.06653 0.02775
|
|
8 6PZ -0.00411 -0.09717 0.06151 -0.02840 0.02646
|
|
9 7PX -0.23126 0.24954 0.05511 -0.16958 0.10077
|
|
10 7PY 0.37676 0.02665 0.04635 0.04091 0.05100
|
|
11 7PZ 0.09295 0.20873 -0.16272 0.07005 -0.04848
|
|
12 8PX -0.11708 -1.50751 0.49826 -1.51151 -1.22082
|
|
13 8PY 0.56041 -2.08110 -2.93161 -0.79351 -0.45278
|
|
14 8PZ -0.33997 -0.53050 -2.30034 -3.37284 -3.25778
|
|
15 9PX 0.32568 -0.44569 -0.25206 -0.04196 0.09301
|
|
16 9PY 0.41840 -0.75873 -0.84463 0.06525 -0.31170
|
|
17 9PZ -0.54926 -0.60933 -0.32226 -1.09249 -0.06862
|
|
18 10D 0 0.00564 0.01632 0.00685 0.00373 0.03127
|
|
19 10D+1 -0.00239 0.00120 -0.00666 -0.01218 0.00207
|
|
20 10D-1 -0.00517 0.01283 0.02277 0.00060 -0.00636
|
|
21 10D+2 0.02173 -0.00724 0.00083 -0.01018 -0.00361
|
|
22 10D-2 -0.00289 0.00280 -0.01466 0.01362 -0.01055
|
|
23 11D 0 -0.01372 0.09889 -0.14146 0.00292 -0.31571
|
|
24 11D+1 0.19334 -0.04381 0.03537 0.18922 -0.06414
|
|
25 11D-1 0.07577 0.01963 -0.20827 -0.06071 -0.02343
|
|
26 11D+2 0.08521 -0.17584 0.08699 0.25209 0.09539
|
|
27 11D-2 -0.07226 0.23987 0.09334 -0.04049 0.01731
|
|
28 12D 0 0.09843 -1.16091 -0.96587 -1.07314 -0.66881
|
|
29 12D+1 -0.03235 -0.05150 -0.42323 -0.04310 -0.62720
|
|
30 12D-1 0.08256 -0.93572 -1.24010 0.30511 0.00058
|
|
31 12D+2 -0.84704 0.82220 -1.02249 0.43088 0.50191
|
|
32 12D-2 0.77455 -1.14793 -0.45766 -0.60857 -0.91447
|
|
33 13F 0 0.00186 0.00514 -0.00720 -0.00435 0.00344
|
|
34 13F+1 0.00875 0.00698 -0.00937 0.00916 0.01044
|
|
35 13F-1 -0.00354 0.01108 -0.00516 -0.01186 -0.01220
|
|
36 13F+2 -0.00224 0.00800 0.00957 -0.00849 0.00089
|
|
37 13F-2 -0.01046 0.00655 -0.02054 0.00388 -0.00096
|
|
38 13F+3 -0.00105 0.02839 0.00550 0.01116 0.00357
|
|
39 13F-3 0.00506 -0.00643 0.00507 -0.00792 0.00563
|
|
40 14F 0 -0.00019 -0.08333 0.03293 0.10613 -0.15408
|
|
41 14F+1 -0.08634 -0.10510 0.06221 -0.03659 -0.17740
|
|
42 14F-1 0.11841 -0.00125 -0.07946 -0.10399 -0.04781
|
|
43 14F+2 -0.06540 -0.18326 0.02040 0.13724 -0.04971
|
|
44 14F-2 0.20818 -0.05232 0.15784 -0.00689 -0.05809
|
|
45 14F+3 -0.03941 -0.18839 -0.03411 -0.09722 -0.15211
|
|
46 14F-3 0.04713 0.06960 -0.02211 0.03398 -0.02570
|
|
47 2 N 1S 0.07126 0.02125 -0.02541 -0.06086 -0.00296
|
|
48 2S -0.09488 0.01379 0.07714 -0.02287 -0.00212
|
|
49 3S -0.03330 0.01729 0.04892 -0.03169 0.01778
|
|
50 4S 7.26434 0.41519 -5.85661 -5.97765 -1.84653
|
|
51 5S 1.67152 -1.93149 -1.83597 -0.90962 0.16353
|
|
52 6PX -0.07552 -0.08623 -0.03809 0.05698 -0.01936
|
|
53 6PY 0.04877 0.04561 -0.02053 -0.06653 -0.02775
|
|
54 6PZ -0.00411 0.09717 0.06151 0.02840 0.02646
|
|
55 7PX 0.23126 0.24954 -0.05511 -0.16958 -0.10077
|
|
56 7PY -0.37676 0.02665 -0.04635 0.04091 -0.05100
|
|
57 7PZ 0.09295 -0.20873 -0.16272 -0.07005 -0.04848
|
|
58 8PX 0.11708 -1.50751 -0.49826 -1.51151 1.22082
|
|
59 8PY -0.56041 -2.08110 2.93161 -0.79351 0.45278
|
|
60 8PZ -0.33997 0.53050 -2.30034 3.37284 -3.25778
|
|
61 9PX -0.32568 -0.44569 0.25206 -0.04196 -0.09301
|
|
62 9PY -0.41840 -0.75873 0.84463 0.06525 0.31170
|
|
63 9PZ -0.54926 0.60933 -0.32226 1.09249 -0.06862
|
|
64 10D 0 0.00564 -0.01632 0.00685 -0.00373 0.03127
|
|
65 10D+1 0.00239 0.00120 0.00666 -0.01218 -0.00207
|
|
66 10D-1 0.00517 0.01283 -0.02277 0.00060 0.00636
|
|
67 10D+2 0.02173 0.00724 0.00083 0.01018 -0.00361
|
|
68 10D-2 -0.00289 -0.00280 -0.01466 -0.01362 -0.01055
|
|
69 11D 0 -0.01372 -0.09889 -0.14146 -0.00292 -0.31571
|
|
70 11D+1 -0.19334 -0.04381 -0.03537 0.18922 0.06414
|
|
71 11D-1 -0.07577 0.01963 0.20827 -0.06071 0.02343
|
|
72 11D+2 0.08521 0.17584 0.08699 -0.25209 0.09539
|
|
73 11D-2 -0.07226 -0.23987 0.09334 0.04049 0.01731
|
|
74 12D 0 0.09843 1.16091 -0.96587 1.07314 -0.66881
|
|
75 12D+1 0.03235 -0.05150 0.42323 -0.04310 0.62720
|
|
76 12D-1 -0.08256 -0.93572 1.24010 0.30511 -0.00058
|
|
77 12D+2 -0.84704 -0.82220 -1.02249 -0.43088 0.50191
|
|
78 12D-2 0.77455 1.14793 -0.45766 0.60857 -0.91447
|
|
79 13F 0 0.00186 -0.00514 -0.00720 0.00435 0.00344
|
|
80 13F+1 -0.00875 0.00698 0.00937 0.00916 -0.01044
|
|
81 13F-1 0.00354 0.01108 0.00516 -0.01186 0.01220
|
|
82 13F+2 -0.00224 -0.00800 0.00957 0.00849 0.00089
|
|
83 13F-2 -0.01046 -0.00655 -0.02054 -0.00388 -0.00096
|
|
84 13F+3 0.00105 0.02839 -0.00550 0.01116 -0.00357
|
|
85 13F-3 -0.00506 -0.00643 -0.00507 -0.00792 -0.00563
|
|
86 14F 0 -0.00019 0.08333 0.03293 -0.10613 -0.15408
|
|
87 14F+1 0.08634 -0.10510 -0.06221 -0.03659 0.17740
|
|
88 14F-1 -0.11841 -0.00125 0.07946 -0.10399 0.04781
|
|
89 14F+2 -0.06540 0.18326 0.02040 -0.13724 -0.04971
|
|
90 14F-2 0.20818 0.05232 0.15784 0.00689 -0.05809
|
|
91 14F+3 0.03941 -0.18839 0.03411 -0.09722 0.15211
|
|
92 14F-3 -0.04713 0.06960 0.02211 0.03398 0.02570
|
|
93 3 H 1S 0.01640 0.06201 -0.00656 0.03638 0.01462
|
|
94 2S -0.91852 0.74337 1.95542 1.33850 1.99147
|
|
95 3S -2.55027 -0.47349 5.87600 0.15991 6.35290
|
|
96 4S 0.13084 0.20102 0.39483 -0.16363 0.15966
|
|
97 5PX -0.00247 -0.01815 -0.00670 -0.00497 -0.01402
|
|
98 5PY -0.00118 -0.00869 -0.02816 -0.01225 -0.00339
|
|
99 5PZ -0.00831 -0.00739 -0.00961 -0.02129 -0.01794
|
|
100 6PX 0.12915 0.35414 -0.28987 -0.00177 0.09182
|
|
101 6PY -0.03119 0.13929 0.07274 0.16863 -0.49096
|
|
102 6PZ 0.56519 0.47675 -0.65999 0.13187 -0.43074
|
|
103 7PX 0.40858 0.92667 -0.67915 -0.48528 -1.23177
|
|
104 7PY -0.03067 0.41850 0.17485 1.26381 -1.11878
|
|
105 7PZ 1.79723 0.65962 -1.69998 0.95232 -1.63931
|
|
106 8D 0 -0.01276 -0.02328 0.02760 0.01132 0.02817
|
|
107 8D+1 -0.00714 -0.00941 0.02229 0.00993 -0.00750
|
|
108 8D-1 -0.00063 -0.01570 0.01553 0.00156 0.02139
|
|
109 8D+2 -0.00739 -0.00157 -0.01477 -0.01305 -0.00450
|
|
110 8D-2 0.00368 -0.01353 0.00552 0.00220 0.01161
|
|
111 9D 0 -0.69168 -0.55022 0.22251 -0.42936 -0.88354
|
|
112 9D+1 -0.04348 -0.56448 0.43594 0.02719 0.33073
|
|
113 9D-1 -0.08497 -0.16416 -0.07058 -0.83969 0.26530
|
|
114 9D+2 0.04690 0.06386 0.73783 0.50338 -0.25535
|
|
115 9D-2 -0.30047 -0.06904 -0.08086 -0.13650 -0.04879
|
|
116 4 H 1S 0.06787 -0.07957 -0.00799 0.00182 -0.00495
|
|
117 2S -0.36096 -0.88149 0.41271 -1.83451 -0.31730
|
|
118 3S -2.92791 2.99902 -1.02577 -4.66198 -6.21902
|
|
119 4S -0.65656 0.18721 -0.08860 -0.30875 -0.11478
|
|
120 5PX 0.02026 -0.01596 -0.00019 -0.00312 -0.01026
|
|
121 5PY -0.01017 0.00493 -0.01013 0.01147 0.00415
|
|
122 5PZ -0.00412 -0.01089 0.00578 -0.00718 -0.00933
|
|
123 6PX -0.92667 0.79308 -0.03003 -0.66401 -0.10865
|
|
124 6PY 0.18242 -0.12446 0.14483 0.12841 0.16398
|
|
125 6PZ 0.03523 0.22853 0.03649 -0.05521 0.01592
|
|
126 7PX -2.40339 2.29098 -0.22587 -1.95361 -1.14415
|
|
127 7PY 0.73675 -0.70155 0.04221 0.07061 1.08283
|
|
128 7PZ 0.47155 0.95271 -0.45866 -0.45745 -1.43737
|
|
129 8D 0 0.00711 -0.01071 -0.00743 0.01455 0.00629
|
|
130 8D+1 -0.00549 0.00402 0.00197 -0.00561 -0.00623
|
|
131 8D-1 0.00447 -0.00316 -0.00811 0.00591 0.01581
|
|
132 8D+2 -0.03347 0.02328 -0.00615 -0.00546 -0.01719
|
|
133 8D-2 0.00697 -0.02598 0.01302 0.00681 0.01248
|
|
134 9D 0 0.65938 -0.74999 0.46374 0.10772 -0.43508
|
|
135 9D+1 0.04201 0.70480 0.18044 0.05062 -0.06037
|
|
136 9D-1 0.06931 -0.17526 0.55738 -0.12616 -0.28795
|
|
137 9D+2 -0.71795 0.70975 0.37218 -0.69759 0.63411
|
|
138 9D-2 0.58125 0.14454 -0.05042 0.34364 0.11933
|
|
139 5 H 1S 0.01640 -0.06201 -0.00656 -0.03638 0.01462
|
|
140 2S -0.91852 -0.74337 1.95542 -1.33850 1.99147
|
|
141 3S -2.55027 0.47349 5.87600 -0.15991 6.35290
|
|
142 4S 0.13084 -0.20102 0.39483 0.16363 0.15966
|
|
143 5PX 0.00247 -0.01815 0.00670 -0.00497 0.01402
|
|
144 5PY 0.00118 -0.00869 0.02816 -0.01225 0.00339
|
|
145 5PZ -0.00831 0.00739 -0.00961 0.02129 -0.01794
|
|
146 6PX -0.12915 0.35414 0.28987 -0.00177 -0.09182
|
|
147 6PY 0.03119 0.13929 -0.07274 0.16863 0.49096
|
|
148 6PZ 0.56519 -0.47675 -0.65999 -0.13187 -0.43074
|
|
149 7PX -0.40858 0.92667 0.67915 -0.48528 1.23177
|
|
150 7PY 0.03067 0.41850 -0.17485 1.26381 1.11878
|
|
151 7PZ 1.79723 -0.65962 -1.69998 -0.95232 -1.63931
|
|
152 8D 0 -0.01276 0.02328 0.02760 -0.01132 0.02817
|
|
153 8D+1 0.00714 -0.00941 -0.02229 0.00993 0.00750
|
|
154 8D-1 0.00063 -0.01570 -0.01553 0.00156 -0.02139
|
|
155 8D+2 -0.00739 0.00157 -0.01477 0.01305 -0.00450
|
|
156 8D-2 0.00368 0.01353 0.00552 -0.00220 0.01161
|
|
157 9D 0 -0.69168 0.55022 0.22251 0.42936 -0.88354
|
|
158 9D+1 0.04348 -0.56448 -0.43594 0.02719 -0.33073
|
|
159 9D-1 0.08497 -0.16416 0.07058 -0.83969 -0.26530
|
|
160 9D+2 0.04690 -0.06386 0.73783 -0.50338 -0.25535
|
|
161 9D-2 -0.30047 0.06904 -0.08086 0.13650 -0.04879
|
|
162 6 H 1S 0.06787 0.07957 -0.00799 -0.00182 -0.00495
|
|
163 2S -0.36096 0.88149 0.41271 1.83451 -0.31730
|
|
164 3S -2.92791 -2.99902 -1.02577 4.66198 -6.21902
|
|
165 4S -0.65656 -0.18721 -0.08860 0.30875 -0.11478
|
|
166 5PX -0.02026 -0.01596 0.00019 -0.00312 0.01026
|
|
167 5PY 0.01017 0.00493 0.01013 0.01147 -0.00415
|
|
168 5PZ -0.00412 0.01089 0.00578 0.00718 -0.00933
|
|
169 6PX 0.92667 0.79308 0.03003 -0.66401 0.10865
|
|
170 6PY -0.18242 -0.12446 -0.14483 0.12841 -0.16398
|
|
171 6PZ 0.03523 -0.22853 0.03649 0.05521 0.01592
|
|
172 7PX 2.40339 2.29098 0.22587 -1.95361 1.14415
|
|
173 7PY -0.73675 -0.70155 -0.04221 0.07061 -1.08283
|
|
174 7PZ 0.47155 -0.95271 -0.45866 0.45745 -1.43737
|
|
175 8D 0 0.00711 0.01071 -0.00743 -0.01455 0.00629
|
|
176 8D+1 0.00549 0.00402 -0.00197 -0.00561 0.00623
|
|
177 8D-1 -0.00447 -0.00316 0.00811 0.00591 -0.01581
|
|
178 8D+2 -0.03347 -0.02328 -0.00615 0.00546 -0.01719
|
|
179 8D-2 0.00697 0.02598 0.01302 -0.00681 0.01248
|
|
180 9D 0 0.65938 0.74999 0.46374 -0.10772 -0.43508
|
|
181 9D+1 -0.04201 0.70480 -0.18044 0.05062 0.06037
|
|
182 9D-1 -0.06931 -0.17526 -0.55738 -0.12616 0.28795
|
|
183 9D+2 -0.71795 -0.70975 0.37218 0.69759 0.63411
|
|
184 9D-2 0.58125 -0.14454 -0.05042 -0.34364 0.11933
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 1.09190 1.10625 1.11903 1.15050 1.15071
|
|
1 1 N 1S 0.02298 0.03271 0.01787 0.00408 -0.02055
|
|
2 2S -0.02329 -0.04250 0.00090 0.01257 0.02228
|
|
3 3S 0.02247 -0.00257 0.05090 0.01376 -0.03501
|
|
4 4S 0.87623 5.60901 -2.58528 0.03723 2.79807
|
|
5 5S 0.53553 -0.20251 -0.28201 -1.11882 1.28715
|
|
6 6PX -0.07713 -0.06265 0.03685 -0.04189 0.05007
|
|
7 6PY 0.02688 0.01375 0.00631 0.02000 0.01067
|
|
8 6PZ -0.04482 -0.03074 0.10933 -0.01754 -0.02558
|
|
9 7PX 0.26301 0.02883 -0.30040 -0.07727 -0.13123
|
|
10 7PY 0.04238 0.08633 -0.06590 0.04447 -0.01505
|
|
11 7PZ 0.26838 0.19397 -0.22342 -0.10450 -0.25245
|
|
12 8PX 5.11014 0.61987 -1.69640 2.88032 -1.02542
|
|
13 8PY -2.42558 -4.72094 -0.83287 -1.05038 1.25567
|
|
14 8PZ 1.86222 -1.08053 -3.68891 2.51026 0.66755
|
|
15 9PX 0.90099 0.32529 -0.71751 0.61965 0.02407
|
|
16 9PY -0.68643 -0.56737 -0.09564 -0.35760 -0.08061
|
|
17 9PZ 0.51237 -0.55812 -0.70693 0.34361 0.23295
|
|
18 10D 0 -0.01855 0.00447 0.02489 -0.01310 0.00652
|
|
19 10D+1 0.00128 -0.00053 0.00616 -0.01319 -0.01094
|
|
20 10D-1 -0.00166 0.00113 0.01532 0.00877 -0.02103
|
|
21 10D+2 0.01609 0.00264 0.00094 0.01251 -0.01335
|
|
22 10D-2 -0.00548 -0.01312 0.00328 -0.03167 -0.00593
|
|
23 11D 0 0.38160 0.08384 -0.46399 0.16826 -0.17159
|
|
24 11D+1 -0.02789 0.03433 -0.16506 0.09051 0.12525
|
|
25 11D-1 0.18724 0.07391 -0.25819 -0.03441 -0.04660
|
|
26 11D+2 -0.33222 -0.02713 0.14434 -0.16671 0.15995
|
|
27 11D-2 0.14036 -0.00792 -0.16769 0.28176 -0.01010
|
|
28 12D 0 1.83629 -1.22919 -1.48063 0.20651 -0.31869
|
|
29 12D+1 -0.23024 0.04717 -0.03945 -0.00740 0.12364
|
|
30 12D-1 1.35009 0.01503 -0.61539 -0.54775 0.37949
|
|
31 12D+2 -2.02852 -1.41668 0.21405 -0.05698 1.54535
|
|
32 12D-2 1.18580 0.48290 -1.13680 0.88452 -0.00468
|
|
33 13F 0 -0.00360 -0.00283 0.00145 0.00481 -0.01125
|
|
34 13F+1 -0.00921 -0.00924 -0.01605 0.00344 -0.00652
|
|
35 13F-1 0.00752 0.01458 -0.01648 0.00288 -0.01299
|
|
36 13F+2 -0.00114 0.00108 0.00763 0.01313 -0.02326
|
|
37 13F-2 -0.00014 0.01213 0.01056 -0.00404 -0.00518
|
|
38 13F+3 -0.00204 -0.02167 -0.01285 0.00732 -0.00704
|
|
39 13F-3 -0.00046 -0.00262 0.00187 0.00140 0.00819
|
|
40 14F 0 0.12897 0.10180 -0.22651 -0.18645 0.02989
|
|
41 14F+1 -0.09640 0.06898 0.12357 -0.10241 0.27086
|
|
42 14F-1 0.19138 -0.18949 -0.22383 0.16095 0.04343
|
|
43 14F+2 0.12815 0.11580 0.08665 -0.29092 0.17710
|
|
44 14F-2 -0.04556 -0.10022 -0.22151 0.03427 0.13247
|
|
45 14F+3 0.13381 0.18344 0.11826 -0.11668 -0.04163
|
|
46 14F-3 -0.24799 0.02854 0.08988 -0.20764 0.07127
|
|
47 2 N 1S -0.02298 -0.03271 0.01787 -0.00408 -0.02055
|
|
48 2S 0.02329 0.04250 0.00090 -0.01257 0.02228
|
|
49 3S -0.02247 0.00257 0.05090 -0.01376 -0.03501
|
|
50 4S -0.87623 -5.60901 -2.58528 -0.03723 2.79807
|
|
51 5S -0.53553 0.20251 -0.28201 1.11882 1.28715
|
|
52 6PX -0.07713 -0.06265 -0.03685 -0.04189 -0.05007
|
|
53 6PY 0.02688 0.01375 -0.00631 0.02000 -0.01067
|
|
54 6PZ 0.04482 0.03074 0.10933 0.01754 -0.02558
|
|
55 7PX 0.26301 0.02883 0.30040 -0.07727 0.13123
|
|
56 7PY 0.04238 0.08633 0.06590 0.04447 0.01505
|
|
57 7PZ -0.26838 -0.19397 -0.22342 0.10450 -0.25245
|
|
58 8PX 5.11014 0.61987 1.69640 2.88032 1.02542
|
|
59 8PY -2.42558 -4.72094 0.83287 -1.05038 -1.25567
|
|
60 8PZ -1.86222 1.08053 -3.68891 -2.51026 0.66755
|
|
61 9PX 0.90099 0.32529 0.71751 0.61965 -0.02407
|
|
62 9PY -0.68643 -0.56737 0.09564 -0.35760 0.08061
|
|
63 9PZ -0.51237 0.55812 -0.70693 -0.34361 0.23295
|
|
64 10D 0 0.01855 -0.00447 0.02489 0.01310 0.00652
|
|
65 10D+1 0.00128 -0.00053 -0.00616 -0.01319 0.01094
|
|
66 10D-1 -0.00166 0.00113 -0.01532 0.00877 0.02103
|
|
67 10D+2 -0.01609 -0.00264 0.00094 -0.01251 -0.01335
|
|
68 10D-2 0.00548 0.01312 0.00328 0.03167 -0.00593
|
|
69 11D 0 -0.38160 -0.08384 -0.46399 -0.16826 -0.17159
|
|
70 11D+1 -0.02789 0.03433 0.16506 0.09051 -0.12525
|
|
71 11D-1 0.18724 0.07391 0.25819 -0.03441 0.04660
|
|
72 11D+2 0.33222 0.02713 0.14434 0.16671 0.15995
|
|
73 11D-2 -0.14036 0.00792 -0.16769 -0.28176 -0.01010
|
|
74 12D 0 -1.83629 1.22919 -1.48063 -0.20651 -0.31869
|
|
75 12D+1 -0.23024 0.04717 0.03945 -0.00740 -0.12364
|
|
76 12D-1 1.35009 0.01503 0.61539 -0.54775 -0.37949
|
|
77 12D+2 2.02852 1.41668 0.21405 0.05698 1.54535
|
|
78 12D-2 -1.18580 -0.48290 -1.13680 -0.88452 -0.00468
|
|
79 13F 0 0.00360 0.00283 0.00145 -0.00481 -0.01125
|
|
80 13F+1 -0.00921 -0.00924 0.01605 0.00344 0.00652
|
|
81 13F-1 0.00752 0.01458 0.01648 0.00288 0.01299
|
|
82 13F+2 0.00114 -0.00108 0.00763 -0.01313 -0.02326
|
|
83 13F-2 0.00014 -0.01213 0.01056 0.00404 -0.00518
|
|
84 13F+3 -0.00204 -0.02167 0.01285 0.00732 0.00704
|
|
85 13F-3 -0.00046 -0.00262 -0.00187 0.00140 -0.00819
|
|
86 14F 0 -0.12897 -0.10180 -0.22651 0.18645 0.02989
|
|
87 14F+1 -0.09640 0.06898 -0.12357 -0.10241 -0.27086
|
|
88 14F-1 0.19138 -0.18949 0.22383 0.16095 -0.04343
|
|
89 14F+2 -0.12815 -0.11580 0.08665 0.29092 0.17710
|
|
90 14F-2 0.04556 0.10022 -0.22151 -0.03427 0.13247
|
|
91 14F+3 0.13381 0.18344 -0.11826 -0.11668 0.04163
|
|
92 14F-3 -0.24799 0.02854 -0.08988 -0.20764 -0.07127
|
|
93 3 H 1S -0.00536 0.03615 0.02757 -0.03041 -0.04954
|
|
94 2S -2.02047 0.58717 4.04096 -0.81758 -0.56240
|
|
95 3S -7.09314 -0.21685 6.88208 -3.37591 -0.25412
|
|
96 4S -0.48174 0.00198 0.59863 -0.11017 0.01248
|
|
97 5PX 0.01142 -0.00277 0.00067 0.01159 -0.00195
|
|
98 5PY 0.00266 -0.00366 -0.01189 0.00239 0.01109
|
|
99 5PZ 0.02759 -0.00632 -0.04558 0.00225 -0.00649
|
|
100 6PX 0.26454 0.00229 -0.57853 -0.06166 -0.33902
|
|
101 6PY 0.24468 0.39611 -0.46851 -0.15325 -0.08801
|
|
102 6PZ 0.41459 0.26442 -1.08221 0.45023 0.09383
|
|
103 7PX 1.06519 0.05902 -1.02431 0.30414 -0.55805
|
|
104 7PY 1.20665 0.17420 -0.32683 0.66835 -0.59586
|
|
105 7PZ 1.75254 1.10473 -1.44718 0.52073 -0.53425
|
|
106 8D 0 -0.02324 -0.00526 0.04749 -0.02247 -0.00206
|
|
107 8D+1 -0.01084 -0.00440 0.03890 -0.00835 0.00503
|
|
108 8D-1 -0.00908 -0.01493 0.04787 -0.01194 0.00250
|
|
109 8D+2 -0.02165 0.01439 -0.00640 0.00601 0.02161
|
|
110 8D-2 -0.01581 0.00561 0.00475 0.00986 0.00531
|
|
111 9D 0 -0.03987 -0.39044 0.13024 0.04329 0.24574
|
|
112 9D+1 -0.47821 -0.18205 0.02417 0.24188 0.81865
|
|
113 9D-1 -0.53851 -0.62322 -0.17992 0.72384 0.28040
|
|
114 9D+2 0.49581 -0.03460 0.04043 0.08226 -0.76509
|
|
115 9D-2 -0.02747 -0.23628 0.67777 -0.20758 0.42683
|
|
116 4 H 1S 0.03133 0.02228 0.00387 0.03900 -0.00684
|
|
117 2S 4.57307 0.73138 -1.29718 1.50128 -2.12314
|
|
118 3S 7.75099 1.37080 -5.89439 4.24605 -2.32098
|
|
119 4S 0.78025 0.24360 -0.60626 0.43026 -0.05975
|
|
120 5PX 0.05000 0.00718 -0.01919 0.01264 -0.02593
|
|
121 5PY -0.01687 -0.02117 0.00629 -0.01259 0.00783
|
|
122 5PZ 0.00796 -0.00586 -0.00816 0.01374 0.01164
|
|
123 6PX 0.84579 0.13299 -0.36492 0.63170 -0.39029
|
|
124 6PY -0.12155 0.00065 0.02451 0.36043 0.13603
|
|
125 6PZ 0.37617 0.03016 -0.37628 0.24555 -0.54594
|
|
126 7PX 1.50015 0.05881 -1.78571 0.44058 0.07865
|
|
127 7PY 0.03678 0.71734 -0.10995 0.48896 0.94421
|
|
128 7PZ 0.88729 0.37413 -1.03465 0.67224 -0.37675
|
|
129 8D 0 -0.01556 -0.02908 0.00992 -0.01636 -0.01038
|
|
130 8D+1 0.02056 0.00982 -0.01635 0.02139 -0.01974
|
|
131 8D-1 -0.01873 0.01103 0.00930 0.00148 0.00837
|
|
132 8D+2 0.04802 -0.01242 -0.01129 0.04012 -0.01969
|
|
133 8D-2 -0.01953 -0.01143 0.00329 -0.00727 0.01482
|
|
134 9D 0 -0.00291 0.86260 0.14116 0.35057 0.60060
|
|
135 9D+1 0.33710 -0.18024 -0.82124 0.33155 -0.17643
|
|
136 9D-1 0.14544 -0.37345 -0.03929 0.00187 0.34249
|
|
137 9D+2 -0.18857 0.66697 -0.41997 -0.44481 0.07592
|
|
138 9D-2 -0.19745 0.15385 -0.10754 0.83146 0.05994
|
|
139 5 H 1S 0.00536 -0.03615 0.02757 0.03041 -0.04954
|
|
140 2S 2.02047 -0.58717 4.04096 0.81758 -0.56240
|
|
141 3S 7.09314 0.21685 6.88208 3.37591 -0.25412
|
|
142 4S 0.48174 -0.00198 0.59863 0.11017 0.01248
|
|
143 5PX 0.01142 -0.00277 -0.00067 0.01159 0.00195
|
|
144 5PY 0.00266 -0.00366 0.01189 0.00239 -0.01109
|
|
145 5PZ -0.02759 0.00632 -0.04558 -0.00225 -0.00649
|
|
146 6PX 0.26454 0.00229 0.57853 -0.06166 0.33902
|
|
147 6PY 0.24468 0.39611 0.46851 -0.15325 0.08801
|
|
148 6PZ -0.41459 -0.26442 -1.08221 -0.45023 0.09383
|
|
149 7PX 1.06519 0.05902 1.02431 0.30414 0.55805
|
|
150 7PY 1.20665 0.17420 0.32683 0.66835 0.59586
|
|
151 7PZ -1.75254 -1.10473 -1.44718 -0.52073 -0.53425
|
|
152 8D 0 0.02324 0.00526 0.04749 0.02247 -0.00206
|
|
153 8D+1 -0.01084 -0.00440 -0.03890 -0.00835 -0.00503
|
|
154 8D-1 -0.00908 -0.01493 -0.04787 -0.01194 -0.00250
|
|
155 8D+2 0.02165 -0.01439 -0.00640 -0.00601 0.02161
|
|
156 8D-2 0.01581 -0.00561 0.00475 -0.00986 0.00531
|
|
157 9D 0 0.03987 0.39044 0.13024 -0.04329 0.24574
|
|
158 9D+1 -0.47821 -0.18205 -0.02417 0.24188 -0.81865
|
|
159 9D-1 -0.53851 -0.62322 0.17992 0.72384 -0.28040
|
|
160 9D+2 -0.49581 0.03460 0.04043 -0.08226 -0.76509
|
|
161 9D-2 0.02747 0.23628 0.67777 0.20758 0.42683
|
|
162 6 H 1S -0.03133 -0.02228 0.00387 -0.03900 -0.00684
|
|
163 2S -4.57307 -0.73138 -1.29718 -1.50128 -2.12314
|
|
164 3S -7.75099 -1.37080 -5.89439 -4.24605 -2.32098
|
|
165 4S -0.78025 -0.24360 -0.60626 -0.43026 -0.05975
|
|
166 5PX 0.05000 0.00718 0.01919 0.01264 0.02593
|
|
167 5PY -0.01687 -0.02117 -0.00629 -0.01259 -0.00783
|
|
168 5PZ -0.00796 0.00586 -0.00816 -0.01374 0.01164
|
|
169 6PX 0.84579 0.13299 0.36492 0.63170 0.39029
|
|
170 6PY -0.12155 0.00065 -0.02451 0.36043 -0.13603
|
|
171 6PZ -0.37617 -0.03016 -0.37628 -0.24555 -0.54594
|
|
172 7PX 1.50015 0.05881 1.78571 0.44058 -0.07865
|
|
173 7PY 0.03678 0.71734 0.10995 0.48896 -0.94421
|
|
174 7PZ -0.88729 -0.37413 -1.03465 -0.67224 -0.37675
|
|
175 8D 0 0.01556 0.02908 0.00992 0.01636 -0.01038
|
|
176 8D+1 0.02056 0.00982 0.01635 0.02139 0.01974
|
|
177 8D-1 -0.01873 0.01103 -0.00930 0.00148 -0.00837
|
|
178 8D+2 -0.04802 0.01242 -0.01129 -0.04012 -0.01969
|
|
179 8D-2 0.01953 0.01143 0.00329 0.00727 0.01482
|
|
180 9D 0 0.00291 -0.86260 0.14116 -0.35057 0.60060
|
|
181 9D+1 0.33710 -0.18024 0.82124 0.33155 0.17643
|
|
182 9D-1 0.14544 -0.37345 0.03929 0.00187 -0.34249
|
|
183 9D+2 0.18857 -0.66697 -0.41997 0.44481 0.07592
|
|
184 9D-2 0.19745 -0.15385 -0.10754 -0.83146 0.05994
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 1.19682 1.20278 1.22628 1.22696 1.28255
|
|
1 1 N 1S -0.01614 -0.00049 0.00779 0.02144 0.01106
|
|
2 2S -0.14452 0.06167 -0.04489 -0.03751 0.03244
|
|
3 3S -0.17168 0.04446 -0.07497 0.02923 0.04730
|
|
4 4S 11.48890 -3.89345 7.95409 2.24397 -3.72854
|
|
5 5S 5.06615 0.02080 2.13841 -5.25252 -0.43405
|
|
6 6PX 0.03689 -0.01123 0.02856 0.00256 -0.04684
|
|
7 6PY 0.00401 -0.00385 -0.03923 0.10197 -0.10158
|
|
8 6PZ -0.05119 -0.03039 0.02367 0.03516 0.02109
|
|
9 7PX -0.03666 0.21673 -0.26440 -0.07776 -0.22705
|
|
10 7PY 0.18468 0.04702 -0.28767 0.04544 -0.12396
|
|
11 7PZ 0.06729 0.02589 0.19895 -0.25023 0.14020
|
|
12 8PX -0.91746 6.56349 -2.74827 0.20588 -0.59800
|
|
13 8PY -2.59253 -0.58632 1.42009 -9.47924 4.04320
|
|
14 8PZ 2.38453 0.18777 0.24458 -5.58386 0.87925
|
|
15 9PX -0.05016 0.39866 0.23882 0.13666 -0.12556
|
|
16 9PY -1.46356 0.31187 -0.26435 0.08638 0.34184
|
|
17 9PZ -0.57364 0.05372 0.28099 -0.80486 -0.03626
|
|
18 10D 0 0.00935 0.00436 0.00319 0.04230 0.00056
|
|
19 10D+1 -0.04689 -0.01616 -0.00077 0.01597 0.00104
|
|
20 10D-1 0.00805 -0.01533 -0.01907 0.00636 -0.01486
|
|
21 10D+2 -0.00052 0.01777 -0.03680 0.01107 -0.03445
|
|
22 10D-2 -0.00737 -0.00221 0.00253 -0.01614 -0.02822
|
|
23 11D 0 0.00297 0.11353 -0.12296 -0.61589 0.12789
|
|
24 11D+1 0.51587 0.05729 0.14540 -0.18278 0.01492
|
|
25 11D-1 0.09396 0.14374 0.08502 -0.23729 0.13381
|
|
26 11D+2 0.16985 -0.21275 0.29195 -0.21981 0.50320
|
|
27 11D-2 -0.09080 0.16938 -0.14912 0.00436 0.08171
|
|
28 12D 0 -0.26516 -0.11209 0.72255 -2.97521 0.28540
|
|
29 12D+1 0.90373 -0.84048 1.31268 -1.25686 0.30963
|
|
30 12D-1 -1.94694 0.19038 -0.28045 -0.49213 0.24822
|
|
31 12D+2 -0.26563 -1.76674 2.07339 -1.98574 1.86506
|
|
32 12D-2 0.17441 -3.32481 -0.04524 0.05177 -0.40054
|
|
33 13F 0 0.01780 0.00152 0.01350 -0.01231 0.01527
|
|
34 13F+1 0.00900 -0.00885 0.00810 -0.01430 0.00109
|
|
35 13F-1 0.01248 -0.00190 -0.00236 -0.01051 -0.01928
|
|
36 13F+2 -0.01159 0.00670 -0.00447 -0.01049 -0.01040
|
|
37 13F-2 0.00390 0.00837 0.00245 -0.00545 0.00654
|
|
38 13F+3 -0.01466 0.01453 0.00370 0.00091 -0.01746
|
|
39 13F-3 0.01434 0.00134 0.02198 0.02395 -0.00325
|
|
40 14F 0 0.14194 -0.06727 -0.02858 -0.33658 -0.14204
|
|
41 14F+1 0.25826 -0.05815 0.14196 -0.01977 0.12772
|
|
42 14F-1 0.08613 0.11332 0.00911 -0.04466 0.06272
|
|
43 14F+2 -0.03964 -0.04542 -0.09753 0.18564 0.11353
|
|
44 14F-2 0.25773 -0.16339 0.14124 -0.14045 -0.04556
|
|
45 14F+3 -0.07615 -0.08516 -0.41950 -0.02725 -0.06122
|
|
46 14F-3 0.17695 -0.16785 -0.03214 -0.07294 -0.26151
|
|
47 2 N 1S 0.01614 -0.00049 0.00779 -0.02144 -0.01106
|
|
48 2S 0.14452 0.06167 -0.04489 0.03751 -0.03244
|
|
49 3S 0.17168 0.04446 -0.07497 -0.02923 -0.04730
|
|
50 4S -11.48890 -3.89345 7.95409 -2.24397 3.72854
|
|
51 5S -5.06615 0.02080 2.13841 5.25252 0.43405
|
|
52 6PX 0.03689 0.01123 -0.02856 0.00256 -0.04684
|
|
53 6PY 0.00401 0.00385 0.03923 0.10197 -0.10158
|
|
54 6PZ 0.05119 -0.03039 0.02367 -0.03516 -0.02109
|
|
55 7PX -0.03666 -0.21673 0.26440 -0.07776 -0.22705
|
|
56 7PY 0.18468 -0.04702 0.28767 0.04544 -0.12396
|
|
57 7PZ -0.06729 0.02589 0.19895 0.25023 -0.14020
|
|
58 8PX -0.91746 -6.56349 2.74827 0.20588 -0.59800
|
|
59 8PY -2.59253 0.58632 -1.42009 -9.47924 4.04320
|
|
60 8PZ -2.38453 0.18777 0.24458 5.58386 -0.87925
|
|
61 9PX -0.05016 -0.39866 -0.23882 0.13666 -0.12556
|
|
62 9PY -1.46356 -0.31187 0.26435 0.08638 0.34184
|
|
63 9PZ 0.57364 0.05372 0.28099 0.80486 0.03626
|
|
64 10D 0 -0.00935 0.00436 0.00319 -0.04230 -0.00056
|
|
65 10D+1 -0.04689 0.01616 0.00077 0.01597 0.00104
|
|
66 10D-1 0.00805 0.01533 0.01907 0.00636 -0.01486
|
|
67 10D+2 0.00052 0.01777 -0.03680 -0.01107 0.03445
|
|
68 10D-2 0.00737 -0.00221 0.00253 0.01614 0.02822
|
|
69 11D 0 -0.00297 0.11353 -0.12296 0.61589 -0.12789
|
|
70 11D+1 0.51587 -0.05729 -0.14540 -0.18278 0.01492
|
|
71 11D-1 0.09396 -0.14374 -0.08502 -0.23729 0.13381
|
|
72 11D+2 -0.16985 -0.21275 0.29195 0.21981 -0.50320
|
|
73 11D-2 0.09080 0.16938 -0.14912 -0.00436 -0.08171
|
|
74 12D 0 0.26516 -0.11209 0.72255 2.97521 -0.28540
|
|
75 12D+1 0.90373 0.84048 -1.31268 -1.25686 0.30963
|
|
76 12D-1 -1.94694 -0.19038 0.28045 -0.49213 0.24822
|
|
77 12D+2 0.26563 -1.76674 2.07339 1.98574 -1.86506
|
|
78 12D-2 -0.17441 -3.32481 -0.04524 -0.05177 0.40054
|
|
79 13F 0 -0.01780 0.00152 0.01350 0.01231 -0.01527
|
|
80 13F+1 0.00900 0.00885 -0.00810 -0.01430 0.00109
|
|
81 13F-1 0.01248 0.00190 0.00236 -0.01051 -0.01928
|
|
82 13F+2 0.01159 0.00670 -0.00447 0.01049 0.01040
|
|
83 13F-2 -0.00390 0.00837 0.00245 0.00545 -0.00654
|
|
84 13F+3 -0.01466 -0.01453 -0.00370 0.00091 -0.01746
|
|
85 13F-3 0.01434 -0.00134 -0.02198 0.02395 -0.00325
|
|
86 14F 0 -0.14194 -0.06727 -0.02858 0.33658 0.14204
|
|
87 14F+1 0.25826 0.05815 -0.14196 -0.01977 0.12772
|
|
88 14F-1 0.08613 -0.11332 -0.00911 -0.04466 0.06272
|
|
89 14F+2 0.03964 -0.04542 -0.09753 -0.18564 -0.11353
|
|
90 14F-2 -0.25773 -0.16339 0.14124 0.14045 0.04556
|
|
91 14F+3 -0.07615 0.08516 0.41950 -0.02725 -0.06122
|
|
92 14F-3 0.17695 0.16785 0.03214 -0.07294 -0.26151
|
|
93 3 H 1S 0.00751 -0.01465 -0.01568 0.05922 -0.01317
|
|
94 2S -2.78624 -0.51861 -1.67077 5.47931 -0.46701
|
|
95 3S -0.66669 -0.03003 0.44700 9.76103 -2.64654
|
|
96 4S 0.39992 -0.06535 -0.06480 0.50790 -0.16580
|
|
97 5PX 0.00777 -0.00382 0.01095 -0.01263 0.00607
|
|
98 5PY 0.00291 0.00016 0.00717 -0.02743 0.00927
|
|
99 5PZ 0.02067 0.00510 0.00205 -0.05233 0.00341
|
|
100 6PX -0.29931 0.25747 -0.24799 -0.38754 -0.27210
|
|
101 6PY 0.67336 -0.03258 -0.02041 -0.62955 -0.16495
|
|
102 6PZ 1.04651 0.33592 0.45488 -0.96151 0.30935
|
|
103 7PX -0.89126 0.15224 -0.96138 -1.11035 -0.07748
|
|
104 7PY 0.90020 -0.61511 -0.01142 -1.87342 0.68476
|
|
105 7PZ 0.32519 -0.01849 -0.68078 -1.03457 0.78436
|
|
106 8D 0 -0.04319 -0.00820 -0.02090 0.04177 -0.02574
|
|
107 8D+1 -0.00706 -0.00721 0.01791 0.02842 0.01385
|
|
108 8D-1 -0.03990 -0.00787 -0.01403 0.04631 0.00438
|
|
109 8D+2 0.01840 -0.01728 0.00023 -0.02571 0.00273
|
|
110 8D-2 0.00046 -0.04003 -0.00623 0.01088 -0.01841
|
|
111 9D 0 -0.31243 -0.44016 -0.14025 -0.51378 0.21201
|
|
112 9D+1 0.86566 -0.22374 -0.02381 0.12762 -0.00256
|
|
113 9D-1 -0.24650 0.32935 0.24310 0.14867 -0.28223
|
|
114 9D+2 0.13781 0.38574 0.17516 0.24574 -0.27775
|
|
115 9D-2 0.25673 1.25572 0.23691 0.44509 0.80930
|
|
116 4 H 1S -0.02558 0.00799 -0.02052 0.03236 0.00535
|
|
117 2S -2.90266 3.04968 -3.09191 1.24731 -0.76303
|
|
118 3S -3.37693 1.53743 -6.49501 0.86253 -1.32726
|
|
119 4S -0.00619 0.04253 -0.11465 0.05416 -0.19954
|
|
120 5PX -0.02861 0.02594 -0.03464 -0.00269 -0.02497
|
|
121 5PY 0.00693 0.00181 0.00022 -0.01434 0.00579
|
|
122 5PZ -0.00821 0.01519 -0.01238 0.00127 -0.00255
|
|
123 6PX -1.11780 0.59562 -0.71017 0.29764 0.16009
|
|
124 6PY 0.37910 -0.23768 0.66563 0.25049 0.47034
|
|
125 6PZ 0.09596 0.05736 -0.13244 -0.45775 -0.27614
|
|
126 7PX -0.75487 0.22140 -1.14899 -0.18748 0.01081
|
|
127 7PY 0.61862 -0.62718 1.86581 -0.09042 1.06096
|
|
128 7PZ 0.49876 0.26755 -0.96944 -1.01267 -0.29651
|
|
129 8D 0 0.03416 -0.02316 0.03583 -0.00833 0.01092
|
|
130 8D+1 -0.01324 0.00166 -0.01079 -0.02489 -0.01219
|
|
131 8D-1 -0.01254 -0.01597 -0.01768 -0.00519 0.00115
|
|
132 8D+2 -0.04806 0.02084 -0.02793 0.01329 0.00709
|
|
133 8D-2 0.03914 -0.01323 0.02240 -0.00012 0.01445
|
|
134 9D 0 0.29468 0.26437 -0.58607 0.14613 -0.20923
|
|
135 9D+1 0.73204 0.37917 -0.19119 -0.35658 -0.18768
|
|
136 9D-1 0.36444 -0.00759 0.92214 0.64030 0.63056
|
|
137 9D+2 0.24148 0.36512 0.32412 -0.10723 0.43643
|
|
138 9D-2 -0.19154 0.30752 0.81156 0.15054 0.92039
|
|
139 5 H 1S -0.00751 -0.01465 -0.01568 -0.05922 0.01317
|
|
140 2S 2.78624 -0.51861 -1.67077 -5.47931 0.46701
|
|
141 3S 0.66669 -0.03003 0.44700 -9.76103 2.64654
|
|
142 4S -0.39992 -0.06535 -0.06480 -0.50790 0.16580
|
|
143 5PX 0.00777 0.00382 -0.01095 -0.01263 0.00607
|
|
144 5PY 0.00291 -0.00016 -0.00717 -0.02743 0.00927
|
|
145 5PZ -0.02067 0.00510 0.00205 0.05233 -0.00341
|
|
146 6PX -0.29931 -0.25747 0.24799 -0.38754 -0.27210
|
|
147 6PY 0.67336 0.03258 0.02041 -0.62955 -0.16495
|
|
148 6PZ -1.04651 0.33592 0.45488 0.96151 -0.30935
|
|
149 7PX -0.89126 -0.15224 0.96138 -1.11035 -0.07748
|
|
150 7PY 0.90020 0.61511 0.01142 -1.87342 0.68476
|
|
151 7PZ -0.32519 -0.01849 -0.68078 1.03457 -0.78436
|
|
152 8D 0 0.04319 -0.00820 -0.02090 -0.04177 0.02574
|
|
153 8D+1 -0.00706 0.00721 -0.01791 0.02842 0.01385
|
|
154 8D-1 -0.03990 0.00787 0.01403 0.04631 0.00438
|
|
155 8D+2 -0.01840 -0.01728 0.00023 0.02571 -0.00273
|
|
156 8D-2 -0.00046 -0.04003 -0.00623 -0.01088 0.01841
|
|
157 9D 0 0.31243 -0.44016 -0.14025 0.51378 -0.21201
|
|
158 9D+1 0.86566 0.22374 0.02381 0.12762 -0.00256
|
|
159 9D-1 -0.24650 -0.32935 -0.24310 0.14867 -0.28223
|
|
160 9D+2 -0.13781 0.38574 0.17516 -0.24574 0.27775
|
|
161 9D-2 -0.25673 1.25572 0.23691 -0.44509 -0.80930
|
|
162 6 H 1S 0.02558 0.00799 -0.02052 -0.03236 -0.00535
|
|
163 2S 2.90266 3.04968 -3.09191 -1.24731 0.76303
|
|
164 3S 3.37693 1.53743 -6.49501 -0.86253 1.32726
|
|
165 4S 0.00619 0.04253 -0.11465 -0.05416 0.19954
|
|
166 5PX -0.02861 -0.02594 0.03464 -0.00269 -0.02497
|
|
167 5PY 0.00693 -0.00181 -0.00022 -0.01434 0.00579
|
|
168 5PZ 0.00821 0.01519 -0.01238 -0.00127 0.00255
|
|
169 6PX -1.11780 -0.59562 0.71017 0.29764 0.16009
|
|
170 6PY 0.37910 0.23768 -0.66563 0.25049 0.47034
|
|
171 6PZ -0.09596 0.05736 -0.13244 0.45775 0.27614
|
|
172 7PX -0.75487 -0.22140 1.14899 -0.18748 0.01081
|
|
173 7PY 0.61862 0.62718 -1.86581 -0.09042 1.06096
|
|
174 7PZ -0.49876 0.26755 -0.96944 1.01267 0.29651
|
|
175 8D 0 -0.03416 -0.02316 0.03583 0.00833 -0.01092
|
|
176 8D+1 -0.01324 -0.00166 0.01079 -0.02489 -0.01219
|
|
177 8D-1 -0.01254 0.01597 0.01768 -0.00519 0.00115
|
|
178 8D+2 0.04806 0.02084 -0.02793 -0.01329 -0.00709
|
|
179 8D-2 -0.03914 -0.01323 0.02240 0.00012 -0.01445
|
|
180 9D 0 -0.29468 0.26437 -0.58607 -0.14613 0.20923
|
|
181 9D+1 0.73204 -0.37917 0.19119 -0.35658 -0.18768
|
|
182 9D-1 0.36444 0.00759 -0.92214 0.64030 0.63056
|
|
183 9D+2 -0.24148 0.36512 0.32412 0.10723 -0.43643
|
|
184 9D-2 0.19154 0.30752 0.81156 -0.15054 -0.92039
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 1.28328 1.32679 1.38319 1.42819 1.43934
|
|
1 1 N 1S 0.00694 0.01270 0.00310 0.00677 0.00027
|
|
2 2S -0.01861 0.09681 -0.05489 -0.16665 0.15933
|
|
3 3S -0.07732 0.08428 -0.05645 -0.09175 0.09025
|
|
4 4S 7.27861 -3.31392 3.83035 2.42583 -1.92750
|
|
5 5S 1.71504 -0.55065 -1.84715 1.52721 -1.99172
|
|
6 6PX 0.03701 -0.03950 0.00569 -0.02011 -0.00006
|
|
7 6PY -0.02986 -0.06141 0.03559 -0.05379 -0.03641
|
|
8 6PZ 0.01306 0.04285 -0.00056 0.01346 0.00704
|
|
9 7PX -0.13508 0.05678 -0.01501 -0.32884 0.07595
|
|
10 7PY -0.05381 -0.55332 0.03669 0.06046 -0.42905
|
|
11 7PZ 0.02118 0.28751 0.04143 0.35660 -0.16164
|
|
12 8PX -3.43667 5.98596 -1.16205 3.73148 -2.07563
|
|
13 8PY 0.34167 -1.22234 -1.82072 -0.32018 -1.35594
|
|
14 8PZ -0.30150 -0.89919 3.65435 0.57008 1.10554
|
|
15 9PX 0.27731 0.18983 0.33410 0.26483 0.15030
|
|
16 9PY -0.54226 -0.06068 0.46252 -0.01515 -0.30595
|
|
17 9PZ 0.06051 -0.05457 0.44169 -0.19045 0.10712
|
|
18 10D 0 -0.01819 -0.01143 -0.01528 0.00376 -0.00908
|
|
19 10D+1 -0.04282 0.00346 0.00792 -0.01785 0.01759
|
|
20 10D-1 0.02154 0.00363 0.01466 -0.00204 -0.00211
|
|
21 10D+2 -0.02604 -0.00180 0.02075 0.00532 -0.01807
|
|
22 10D-2 0.00245 0.01324 0.01468 -0.00171 0.00042
|
|
23 11D 0 -0.00220 0.00777 0.05136 0.24947 -0.09171
|
|
24 11D+1 0.41664 -0.10943 0.06127 0.20475 -0.03683
|
|
25 11D-1 -0.01356 -0.00617 0.01184 -0.00983 -0.15163
|
|
26 11D+2 0.31219 -0.19871 -0.22048 0.07953 -0.14269
|
|
27 11D-2 -0.13123 0.05457 0.04698 0.00056 -0.00910
|
|
28 12D 0 0.94245 0.18839 0.14742 -0.81161 0.25884
|
|
29 12D+1 0.78283 -0.36232 -0.66988 0.07728 -2.21155
|
|
30 12D-1 -0.10347 -0.74847 -2.70947 1.49382 1.01357
|
|
31 12D+2 1.73225 -0.34922 -0.34732 -0.81676 0.44067
|
|
32 12D-2 0.87345 -3.57563 -2.21177 -1.51340 1.19643
|
|
33 13F 0 0.00852 -0.01181 0.00902 0.01356 -0.01693
|
|
34 13F+1 0.01538 -0.00941 0.00632 0.01560 -0.01083
|
|
35 13F-1 0.01036 -0.01026 0.02201 0.01932 -0.00523
|
|
36 13F+2 -0.00357 0.00451 -0.00415 0.00129 0.00298
|
|
37 13F-2 0.01327 -0.00082 0.00764 0.01867 -0.00941
|
|
38 13F+3 -0.01793 0.01431 -0.00081 0.00494 0.01103
|
|
39 13F-3 0.01323 -0.00355 -0.00680 0.00684 -0.00688
|
|
40 14F 0 0.21674 0.08505 0.09645 -0.02974 0.00369
|
|
41 14F+1 0.09577 -0.12338 -0.00107 -0.04011 -0.03840
|
|
42 14F-1 -0.02674 0.03852 -0.21739 0.02557 -0.05375
|
|
43 14F+2 -0.05266 0.06963 0.16859 -0.15849 0.02781
|
|
44 14F-2 -0.02447 -0.09630 -0.06898 -0.03453 -0.14573
|
|
45 14F+3 0.02408 -0.03517 0.27623 -0.30487 -0.10583
|
|
46 14F-3 0.08591 -0.13965 0.46548 0.02995 -0.03558
|
|
47 2 N 1S 0.00694 0.01270 -0.00310 0.00677 0.00027
|
|
48 2S -0.01861 0.09681 0.05489 -0.16665 0.15933
|
|
49 3S -0.07732 0.08428 0.05645 -0.09175 0.09025
|
|
50 4S 7.27861 -3.31392 -3.83035 2.42583 -1.92750
|
|
51 5S 1.71504 -0.55065 1.84715 1.52721 -1.99172
|
|
52 6PX -0.03701 0.03950 0.00569 0.02011 0.00006
|
|
53 6PY 0.02986 0.06141 0.03559 0.05379 0.03641
|
|
54 6PZ 0.01306 0.04285 0.00056 0.01346 0.00704
|
|
55 7PX 0.13508 -0.05678 -0.01501 0.32884 -0.07595
|
|
56 7PY 0.05381 0.55332 0.03669 -0.06046 0.42905
|
|
57 7PZ 0.02118 0.28751 -0.04143 0.35660 -0.16164
|
|
58 8PX 3.43667 -5.98596 -1.16205 -3.73148 2.07563
|
|
59 8PY -0.34167 1.22234 -1.82072 0.32018 1.35594
|
|
60 8PZ -0.30150 -0.89919 -3.65435 0.57008 1.10554
|
|
61 9PX -0.27731 -0.18983 0.33410 -0.26483 -0.15030
|
|
62 9PY 0.54226 0.06068 0.46252 0.01515 0.30595
|
|
63 9PZ 0.06051 -0.05457 -0.44169 -0.19045 0.10712
|
|
64 10D 0 -0.01819 -0.01143 0.01528 0.00376 -0.00908
|
|
65 10D+1 0.04282 -0.00346 0.00792 0.01785 -0.01759
|
|
66 10D-1 -0.02154 -0.00363 0.01466 0.00204 0.00211
|
|
67 10D+2 -0.02604 -0.00180 -0.02075 0.00532 -0.01807
|
|
68 10D-2 0.00245 0.01324 -0.01468 -0.00171 0.00042
|
|
69 11D 0 -0.00220 0.00777 -0.05136 0.24947 -0.09171
|
|
70 11D+1 -0.41664 0.10943 0.06127 -0.20475 0.03683
|
|
71 11D-1 0.01356 0.00617 0.01184 0.00983 0.15163
|
|
72 11D+2 0.31219 -0.19871 0.22048 0.07953 -0.14269
|
|
73 11D-2 -0.13123 0.05457 -0.04698 0.00056 -0.00910
|
|
74 12D 0 0.94245 0.18839 -0.14742 -0.81161 0.25884
|
|
75 12D+1 -0.78283 0.36232 -0.66988 -0.07728 2.21155
|
|
76 12D-1 0.10347 0.74847 -2.70947 -1.49382 -1.01357
|
|
77 12D+2 1.73225 -0.34922 0.34732 -0.81676 0.44067
|
|
78 12D-2 0.87345 -3.57563 2.21177 -1.51340 1.19643
|
|
79 13F 0 0.00852 -0.01181 -0.00902 0.01356 -0.01693
|
|
80 13F+1 -0.01538 0.00941 0.00632 -0.01560 0.01083
|
|
81 13F-1 -0.01036 0.01026 0.02201 -0.01932 0.00523
|
|
82 13F+2 -0.00357 0.00451 0.00415 0.00129 0.00298
|
|
83 13F-2 0.01327 -0.00082 -0.00764 0.01867 -0.00941
|
|
84 13F+3 0.01793 -0.01431 -0.00081 -0.00494 -0.01103
|
|
85 13F-3 -0.01323 0.00355 -0.00680 -0.00684 0.00688
|
|
86 14F 0 0.21674 0.08505 -0.09645 -0.02974 0.00369
|
|
87 14F+1 -0.09577 0.12338 -0.00107 0.04011 0.03840
|
|
88 14F-1 0.02674 -0.03852 -0.21739 -0.02557 0.05375
|
|
89 14F+2 -0.05266 0.06963 -0.16859 -0.15849 0.02781
|
|
90 14F-2 -0.02447 -0.09630 0.06898 -0.03453 -0.14573
|
|
91 14F+3 -0.02408 0.03517 0.27623 0.30487 0.10583
|
|
92 14F-3 -0.08591 0.13965 0.46548 -0.02995 0.03558
|
|
93 3 H 1S 0.00174 0.01793 0.01972 0.01589 0.03387
|
|
94 2S -1.23454 0.78182 -1.05914 -1.37698 1.08835
|
|
95 3S -1.03052 2.30966 2.98573 -1.55946 0.55411
|
|
96 4S -0.08744 0.04820 -0.30612 0.02705 0.00545
|
|
97 5PX -0.00413 0.00142 -0.03087 0.02616 -0.03995
|
|
98 5PY -0.01120 -0.04167 -0.01161 0.04594 0.00550
|
|
99 5PZ 0.02291 0.00188 0.02070 0.00460 -0.00430
|
|
100 6PX -0.03196 0.10181 0.74657 -0.20728 0.75270
|
|
101 6PY 0.77137 0.65747 0.94128 -0.44338 -0.30263
|
|
102 6PZ 0.14554 -0.45100 -0.04513 1.02557 -0.74321
|
|
103 7PX -1.03659 0.41511 0.07971 -0.01915 0.75985
|
|
104 7PY 1.21725 0.35224 0.09494 -0.24399 0.23618
|
|
105 7PZ -0.26682 -0.73518 -1.23823 0.60240 -0.00520
|
|
106 8D 0 -0.00718 0.02462 -0.00165 -0.05549 0.04186
|
|
107 8D+1 -0.00444 0.00401 -0.02405 -0.01784 -0.00051
|
|
108 8D-1 -0.02138 0.01234 -0.02960 -0.01372 0.03889
|
|
109 8D+2 0.01427 0.02233 0.01850 0.00516 -0.02498
|
|
110 8D-2 -0.00563 -0.00176 -0.03229 0.00546 0.00298
|
|
111 9D 0 0.30345 0.09798 0.35476 0.05120 0.22835
|
|
112 9D+1 0.68608 -0.31061 -0.01909 0.22946 -0.07448
|
|
113 9D-1 -0.69972 -0.54695 -0.23466 -0.26502 -0.33089
|
|
114 9D+2 0.33842 -0.23499 -0.52158 0.22580 0.22869
|
|
115 9D-2 0.13037 0.02775 0.50073 -0.07569 -0.28915
|
|
116 4 H 1S -0.02874 0.00967 0.02912 0.00342 0.02860
|
|
117 2S -3.35712 3.13343 -0.70090 0.24379 0.46667
|
|
118 3S -4.13405 -1.07080 -0.75236 -1.32628 2.48358
|
|
119 4S -0.04502 -0.00887 0.22085 -0.23666 0.21976
|
|
120 5PX -0.02927 0.02630 0.00793 -0.00928 -0.00405
|
|
121 5PY 0.01289 0.01517 0.02633 -0.00694 -0.02920
|
|
122 5PZ -0.01108 -0.01071 0.01659 0.00509 0.04956
|
|
123 6PX -1.11453 0.64982 -0.30045 -0.36409 0.59794
|
|
124 6PY 0.28985 -0.60764 -1.29396 0.46529 0.46220
|
|
125 6PZ 0.21818 0.45742 -0.41184 -0.00504 -0.99067
|
|
126 7PX -0.91295 -0.49145 -0.96316 -0.19780 0.62268
|
|
127 7PY 1.06731 -0.04337 -0.96629 0.59055 0.84859
|
|
128 7PZ 0.47099 -0.19238 -0.27796 0.20213 -0.63668
|
|
129 8D 0 0.04586 -0.04684 -0.02071 -0.00036 -0.02352
|
|
130 8D+1 -0.00875 0.03566 -0.01726 0.00672 -0.00607
|
|
131 8D-1 0.01644 -0.01059 -0.03598 0.01597 0.01848
|
|
132 8D+2 -0.03344 0.00818 -0.03462 -0.04208 0.03134
|
|
133 8D-2 0.02389 -0.02625 -0.04708 0.02587 -0.02171
|
|
134 9D 0 -0.12764 0.60072 0.26856 0.58499 -0.19055
|
|
135 9D+1 0.60634 -0.20154 0.08702 -0.02739 -0.30499
|
|
136 9D-1 -0.61898 0.13243 0.49596 -0.70799 -0.43947
|
|
137 9D+2 -0.29003 0.57609 -0.23005 0.69262 0.10001
|
|
138 9D-2 0.35838 0.02691 0.07400 0.45780 0.60830
|
|
139 5 H 1S 0.00174 0.01793 -0.01972 0.01589 0.03387
|
|
140 2S -1.23454 0.78182 1.05914 -1.37698 1.08835
|
|
141 3S -1.03052 2.30966 -2.98573 -1.55946 0.55411
|
|
142 4S -0.08744 0.04820 0.30612 0.02705 0.00545
|
|
143 5PX 0.00413 -0.00142 -0.03087 -0.02616 0.03995
|
|
144 5PY 0.01120 0.04167 -0.01161 -0.04594 -0.00550
|
|
145 5PZ 0.02291 0.00188 -0.02070 0.00460 -0.00430
|
|
146 6PX 0.03196 -0.10181 0.74657 0.20728 -0.75270
|
|
147 6PY -0.77137 -0.65747 0.94128 0.44338 0.30263
|
|
148 6PZ 0.14554 -0.45100 0.04513 1.02557 -0.74321
|
|
149 7PX 1.03659 -0.41511 0.07971 0.01915 -0.75985
|
|
150 7PY -1.21725 -0.35224 0.09494 0.24399 -0.23618
|
|
151 7PZ -0.26682 -0.73518 1.23823 0.60240 -0.00520
|
|
152 8D 0 -0.00718 0.02462 0.00165 -0.05549 0.04186
|
|
153 8D+1 0.00444 -0.00401 -0.02405 0.01784 0.00051
|
|
154 8D-1 0.02138 -0.01234 -0.02960 0.01372 -0.03889
|
|
155 8D+2 0.01427 0.02233 -0.01850 0.00516 -0.02498
|
|
156 8D-2 -0.00563 -0.00176 0.03229 0.00546 0.00298
|
|
157 9D 0 0.30345 0.09798 -0.35476 0.05120 0.22835
|
|
158 9D+1 -0.68608 0.31061 -0.01909 -0.22946 0.07448
|
|
159 9D-1 0.69972 0.54695 -0.23466 0.26502 0.33089
|
|
160 9D+2 0.33842 -0.23499 0.52158 0.22580 0.22869
|
|
161 9D-2 0.13037 0.02775 -0.50073 -0.07569 -0.28915
|
|
162 6 H 1S -0.02874 0.00967 -0.02912 0.00342 0.02860
|
|
163 2S -3.35712 3.13343 0.70090 0.24379 0.46667
|
|
164 3S -4.13405 -1.07080 0.75236 -1.32628 2.48358
|
|
165 4S -0.04502 -0.00887 -0.22085 -0.23666 0.21976
|
|
166 5PX 0.02927 -0.02630 0.00793 0.00928 0.00405
|
|
167 5PY -0.01289 -0.01517 0.02633 0.00694 0.02920
|
|
168 5PZ -0.01108 -0.01071 -0.01659 0.00509 0.04956
|
|
169 6PX 1.11453 -0.64982 -0.30045 0.36409 -0.59794
|
|
170 6PY -0.28985 0.60764 -1.29396 -0.46529 -0.46220
|
|
171 6PZ 0.21818 0.45742 0.41184 -0.00504 -0.99067
|
|
172 7PX 0.91295 0.49145 -0.96316 0.19780 -0.62268
|
|
173 7PY -1.06731 0.04337 -0.96629 -0.59055 -0.84859
|
|
174 7PZ 0.47099 -0.19238 0.27796 0.20213 -0.63668
|
|
175 8D 0 0.04586 -0.04684 0.02071 -0.00036 -0.02352
|
|
176 8D+1 0.00875 -0.03566 -0.01726 -0.00672 0.00607
|
|
177 8D-1 -0.01644 0.01059 -0.03598 -0.01597 -0.01848
|
|
178 8D+2 -0.03344 0.00818 0.03462 -0.04208 0.03134
|
|
179 8D-2 0.02389 -0.02625 0.04708 0.02587 -0.02171
|
|
180 9D 0 -0.12764 0.60072 -0.26856 0.58499 -0.19055
|
|
181 9D+1 -0.60634 0.20154 0.08702 0.02739 0.30499
|
|
182 9D-1 0.61898 -0.13243 0.49596 0.70799 0.43947
|
|
183 9D+2 -0.29003 0.57609 0.23005 0.69262 0.10001
|
|
184 9D-2 0.35838 0.02691 -0.07400 0.45780 0.60830
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 1.44641 1.51313 1.55031 1.57359 1.71109
|
|
1 1 N 1S 0.02213 0.00622 0.00143 -0.00402 -0.03535
|
|
2 2S -0.33290 -0.01469 0.14566 -0.15521 0.11187
|
|
3 3S -0.22328 0.04245 0.14017 -0.19994 0.03481
|
|
4 4S 14.61989 -6.58862 -7.53174 8.98078 1.15621
|
|
5 5S 9.25049 10.07448 -3.35978 8.24258 -1.02073
|
|
6 6PX -0.01681 -0.01793 0.05337 -0.01937 0.05804
|
|
7 6PY 0.09045 -0.05448 -0.02946 0.07845 -0.03237
|
|
8 6PZ 0.01678 0.04671 -0.03408 0.03728 -0.00453
|
|
9 7PX -0.42337 -0.24221 0.59365 -0.12167 0.23140
|
|
10 7PY 0.07775 -0.19259 -0.35172 0.22942 0.22350
|
|
11 7PZ 0.35504 0.08387 -0.23273 0.52655 -0.11335
|
|
12 8PX 0.36221 -0.43529 3.38522 -0.24816 -0.57193
|
|
13 8PY -6.68014 6.07046 -3.19842 2.37959 1.55955
|
|
14 8PZ -2.05284 -4.92203 -0.43252 3.22054 1.49656
|
|
15 9PX 0.44156 -0.17183 1.34744 -0.28740 0.61591
|
|
16 9PY -2.01984 -1.81288 -0.55701 -0.15152 0.57939
|
|
17 9PZ -0.35072 0.20722 -0.22828 1.44324 0.14894
|
|
18 10D 0 0.01445 -0.01046 -0.00245 0.02037 0.01721
|
|
19 10D+1 -0.01579 0.00578 -0.01299 0.00445 -0.00716
|
|
20 10D-1 -0.00559 0.00619 -0.00290 -0.05403 -0.00570
|
|
21 10D+2 0.03861 -0.01753 -0.00179 0.02203 0.01779
|
|
22 10D-2 0.00603 0.00404 -0.04779 0.00004 0.02107
|
|
23 11D 0 -0.20607 0.05829 0.08253 -0.01949 -0.12097
|
|
24 11D+1 0.05441 -0.05680 -0.12118 0.19357 -0.01925
|
|
25 11D-1 0.14421 -0.16474 0.12858 0.57268 -0.19484
|
|
26 11D+2 -0.38207 0.38111 -0.29605 -0.33632 0.09984
|
|
27 11D-2 -0.03623 0.00503 0.48748 0.11214 -0.17235
|
|
28 12D 0 -1.28410 -0.35106 0.19581 0.50413 0.45945
|
|
29 12D+1 1.11348 -0.00528 0.63480 -0.40568 0.70915
|
|
30 12D-1 0.50031 4.00391 -0.06677 2.40867 0.73073
|
|
31 12D+2 -1.89026 -0.71091 -0.89449 -0.32656 -0.06992
|
|
32 12D-2 -0.64843 -0.16872 2.43414 0.05783 1.86182
|
|
33 13F 0 0.00409 -0.01102 -0.01610 0.01030 -0.02113
|
|
34 13F+1 0.01000 -0.00287 -0.02084 0.02153 -0.01363
|
|
35 13F-1 0.02015 0.00159 -0.01035 0.01687 -0.03711
|
|
36 13F+2 -0.00788 -0.00554 0.01879 -0.01584 0.00717
|
|
37 13F-2 -0.00131 0.00538 -0.00620 0.01512 -0.00739
|
|
38 13F+3 -0.01029 -0.00483 0.00816 -0.00194 0.00836
|
|
39 13F-3 0.01436 0.00186 -0.02730 0.01961 -0.03214
|
|
40 14F 0 0.13773 0.07232 -0.06559 0.20004 0.13455
|
|
41 14F+1 0.03538 0.02473 0.01814 0.02756 0.11027
|
|
42 14F-1 0.20743 -0.30175 0.08916 0.57390 0.41176
|
|
43 14F+2 0.02394 0.07425 -0.03344 0.20181 -0.05750
|
|
44 14F-2 0.29745 -0.05090 -0.05899 0.00845 0.20905
|
|
45 14F+3 0.12430 0.06968 0.40391 -0.10159 -0.16735
|
|
46 14F-3 0.47656 -0.14070 -0.07055 0.14679 0.53905
|
|
47 2 N 1S -0.02213 -0.00622 0.00143 0.00402 -0.03535
|
|
48 2S 0.33290 0.01469 0.14566 0.15521 0.11187
|
|
49 3S 0.22328 -0.04245 0.14017 0.19994 0.03481
|
|
50 4S -14.61989 6.58862 -7.53174 -8.98078 1.15621
|
|
51 5S -9.25049 -10.07448 -3.35978 -8.24258 -1.02073
|
|
52 6PX -0.01681 -0.01793 -0.05337 -0.01937 -0.05804
|
|
53 6PY 0.09045 -0.05448 0.02946 0.07845 0.03237
|
|
54 6PZ -0.01678 -0.04671 -0.03408 -0.03728 -0.00453
|
|
55 7PX -0.42337 -0.24221 -0.59365 -0.12167 -0.23140
|
|
56 7PY 0.07775 -0.19259 0.35172 0.22942 -0.22350
|
|
57 7PZ -0.35504 -0.08387 -0.23273 -0.52655 -0.11335
|
|
58 8PX 0.36221 -0.43529 -3.38522 -0.24816 0.57193
|
|
59 8PY -6.68014 6.07046 3.19842 2.37959 -1.55955
|
|
60 8PZ 2.05284 4.92203 -0.43252 -3.22054 1.49656
|
|
61 9PX 0.44156 -0.17183 -1.34744 -0.28740 -0.61591
|
|
62 9PY -2.01984 -1.81288 0.55701 -0.15152 -0.57939
|
|
63 9PZ 0.35072 -0.20722 -0.22828 -1.44324 0.14894
|
|
64 10D 0 -0.01445 0.01046 -0.00245 -0.02037 0.01721
|
|
65 10D+1 -0.01579 0.00578 0.01299 0.00445 0.00716
|
|
66 10D-1 -0.00559 0.00619 0.00290 -0.05403 0.00570
|
|
67 10D+2 -0.03861 0.01753 -0.00179 -0.02203 0.01779
|
|
68 10D-2 -0.00603 -0.00404 -0.04779 -0.00004 0.02107
|
|
69 11D 0 0.20607 -0.05829 0.08253 0.01949 -0.12097
|
|
70 11D+1 0.05441 -0.05680 0.12118 0.19357 0.01925
|
|
71 11D-1 0.14421 -0.16474 -0.12858 0.57268 0.19484
|
|
72 11D+2 0.38207 -0.38111 -0.29605 0.33632 0.09984
|
|
73 11D-2 0.03623 -0.00503 0.48748 -0.11214 -0.17235
|
|
74 12D 0 1.28410 0.35106 0.19581 -0.50413 0.45945
|
|
75 12D+1 1.11348 -0.00528 -0.63480 -0.40568 -0.70915
|
|
76 12D-1 0.50031 4.00391 0.06677 2.40867 -0.73073
|
|
77 12D+2 1.89026 0.71091 -0.89449 0.32656 -0.06992
|
|
78 12D-2 0.64843 0.16872 2.43414 -0.05783 1.86182
|
|
79 13F 0 -0.00409 0.01102 -0.01610 -0.01030 -0.02113
|
|
80 13F+1 0.01000 -0.00287 0.02084 0.02153 0.01363
|
|
81 13F-1 0.02015 0.00159 0.01035 0.01687 0.03711
|
|
82 13F+2 0.00788 0.00554 0.01879 0.01584 0.00717
|
|
83 13F-2 0.00131 -0.00538 -0.00620 -0.01512 -0.00739
|
|
84 13F+3 -0.01029 -0.00483 -0.00816 -0.00194 -0.00836
|
|
85 13F-3 0.01436 0.00186 0.02730 0.01961 0.03214
|
|
86 14F 0 -0.13773 -0.07232 -0.06559 -0.20004 0.13455
|
|
87 14F+1 0.03538 0.02473 -0.01814 0.02756 -0.11027
|
|
88 14F-1 0.20743 -0.30175 -0.08916 0.57390 -0.41176
|
|
89 14F+2 -0.02394 -0.07425 -0.03344 -0.20181 -0.05750
|
|
90 14F-2 -0.29745 0.05090 -0.05899 -0.00845 0.20905
|
|
91 14F+3 0.12430 0.06968 -0.40391 -0.10159 0.16735
|
|
92 14F-3 0.47656 -0.14070 0.07055 0.14679 -0.53905
|
|
93 3 H 1S 0.01252 -0.02103 -0.03015 -0.03262 0.04134
|
|
94 2S -0.72852 2.37959 1.22458 -5.30841 -0.90984
|
|
95 3S -0.58302 -7.25947 -1.18042 -6.73300 -1.46243
|
|
96 4S 0.11744 0.09831 0.02041 -0.51711 -0.16403
|
|
97 5PX 0.02891 -0.01227 0.03184 -0.00683 0.03532
|
|
98 5PY 0.00268 0.03457 -0.01526 0.04232 -0.00229
|
|
99 5PZ 0.00533 -0.01884 -0.00661 0.02520 -0.01486
|
|
100 6PX -0.44956 0.10840 -0.84346 0.83128 -1.04280
|
|
101 6PY 0.18283 -0.60421 -0.08710 -0.69515 -0.27416
|
|
102 6PZ 0.78513 -0.29027 -0.27852 1.79908 -0.03972
|
|
103 7PX -0.44521 0.68111 -0.32528 0.92245 -0.79878
|
|
104 7PY -0.42182 1.15407 0.06787 -1.51742 -0.00903
|
|
105 7PZ 0.38969 0.93492 1.11561 1.40318 0.81844
|
|
106 8D 0 -0.04868 -0.00394 0.02044 -0.07564 0.03490
|
|
107 8D+1 0.00945 0.00309 0.03016 -0.05180 0.01622
|
|
108 8D-1 -0.01673 -0.02018 0.02717 -0.02949 0.03709
|
|
109 8D+2 0.00217 -0.05725 0.00753 -0.02538 -0.01685
|
|
110 8D-2 -0.01004 0.01536 0.00859 0.00383 0.02111
|
|
111 9D 0 -0.11138 0.84556 -0.40605 -0.55018 -0.44753
|
|
112 9D+1 -0.24500 -0.00292 0.10203 0.04393 0.65766
|
|
113 9D-1 0.07116 0.59913 -0.03274 0.64168 -0.21515
|
|
114 9D+2 -0.12264 1.67783 -0.04014 -0.71249 0.26396
|
|
115 9D-2 0.27906 -0.24325 0.02698 0.09237 -0.29326
|
|
116 4 H 1S 0.03987 -0.01108 0.04665 0.02489 0.01117
|
|
117 2S -1.47577 0.10072 4.58523 -1.52783 -0.91413
|
|
118 3S -0.74538 -1.17749 7.84391 0.72375 2.88715
|
|
119 4S 0.34467 -0.00140 0.35791 -0.15601 0.21139
|
|
120 5PX 0.00240 0.00092 0.03145 -0.00459 -0.00197
|
|
121 5PY 0.00406 0.02725 -0.04665 0.01512 0.01061
|
|
122 5PZ -0.03838 -0.00039 -0.01047 0.02788 0.02000
|
|
123 6PX -0.99782 -0.38988 1.56250 -0.36777 -0.33032
|
|
124 6PY -0.33061 -0.37821 0.60074 0.05600 -0.64282
|
|
125 6PZ 0.70924 -0.19141 0.84952 -0.78428 -0.49642
|
|
126 7PX -0.73957 0.19808 1.33141 1.02842 0.08467
|
|
127 7PY -0.64196 0.14063 0.65050 -0.49078 -0.95050
|
|
128 7PZ 0.49635 -0.19365 1.19459 -0.20309 -0.30095
|
|
129 8D 0 0.03794 -0.00138 -0.02027 0.00214 0.00673
|
|
130 8D+1 0.00993 -0.01353 0.04848 -0.03382 0.01568
|
|
131 8D-1 -0.00763 -0.00408 -0.00404 -0.00358 0.00788
|
|
132 8D+2 -0.04107 -0.03562 0.08367 -0.02165 0.01106
|
|
133 8D-2 -0.00925 0.00572 -0.03847 0.02123 -0.02645
|
|
134 9D 0 0.05536 0.27967 0.20264 -0.23962 -0.65246
|
|
135 9D+1 -0.11401 -0.16864 0.08913 0.08303 -0.60891
|
|
136 9D-1 -0.06194 -0.18685 0.00469 -0.01811 -0.23647
|
|
137 9D+2 -0.49959 0.67060 0.21252 0.12604 -0.84123
|
|
138 9D-2 0.04701 -0.08083 0.78585 -0.23822 -0.31291
|
|
139 5 H 1S -0.01252 0.02103 -0.03015 0.03262 0.04134
|
|
140 2S 0.72852 -2.37959 1.22458 5.30841 -0.90984
|
|
141 3S 0.58302 7.25947 -1.18042 6.73300 -1.46243
|
|
142 4S -0.11744 -0.09831 0.02041 0.51711 -0.16403
|
|
143 5PX 0.02891 -0.01227 -0.03184 -0.00683 -0.03532
|
|
144 5PY 0.00268 0.03457 0.01526 0.04232 0.00229
|
|
145 5PZ -0.00533 0.01884 -0.00661 -0.02520 -0.01486
|
|
146 6PX -0.44956 0.10840 0.84346 0.83128 1.04280
|
|
147 6PY 0.18283 -0.60421 0.08710 -0.69515 0.27416
|
|
148 6PZ -0.78513 0.29027 -0.27852 -1.79908 -0.03972
|
|
149 7PX -0.44521 0.68111 0.32528 0.92245 0.79878
|
|
150 7PY -0.42182 1.15407 -0.06787 -1.51742 0.00903
|
|
151 7PZ -0.38969 -0.93492 1.11561 -1.40318 0.81844
|
|
152 8D 0 0.04868 0.00394 0.02044 0.07564 0.03490
|
|
153 8D+1 0.00945 0.00309 -0.03016 -0.05180 -0.01622
|
|
154 8D-1 -0.01673 -0.02018 -0.02717 -0.02949 -0.03709
|
|
155 8D+2 -0.00217 0.05725 0.00753 0.02538 -0.01685
|
|
156 8D-2 0.01004 -0.01536 0.00859 -0.00383 0.02111
|
|
157 9D 0 0.11138 -0.84556 -0.40605 0.55018 -0.44753
|
|
158 9D+1 -0.24500 -0.00292 -0.10203 0.04393 -0.65766
|
|
159 9D-1 0.07116 0.59913 0.03274 0.64168 0.21515
|
|
160 9D+2 0.12264 -1.67783 -0.04014 0.71249 0.26396
|
|
161 9D-2 -0.27906 0.24325 0.02698 -0.09237 -0.29326
|
|
162 6 H 1S -0.03987 0.01108 0.04665 -0.02489 0.01117
|
|
163 2S 1.47577 -0.10072 4.58523 1.52783 -0.91413
|
|
164 3S 0.74538 1.17749 7.84391 -0.72375 2.88715
|
|
165 4S -0.34467 0.00140 0.35791 0.15601 0.21139
|
|
166 5PX 0.00240 0.00092 -0.03145 -0.00459 0.00197
|
|
167 5PY 0.00406 0.02725 0.04665 0.01512 -0.01061
|
|
168 5PZ 0.03838 0.00039 -0.01047 -0.02788 0.02000
|
|
169 6PX -0.99782 -0.38988 -1.56250 -0.36777 0.33032
|
|
170 6PY -0.33061 -0.37821 -0.60074 0.05600 0.64282
|
|
171 6PZ -0.70924 0.19141 0.84952 0.78428 -0.49642
|
|
172 7PX -0.73957 0.19808 -1.33141 1.02842 -0.08467
|
|
173 7PY -0.64196 0.14063 -0.65050 -0.49078 0.95050
|
|
174 7PZ -0.49635 0.19365 1.19459 0.20309 -0.30095
|
|
175 8D 0 -0.03794 0.00138 -0.02027 -0.00214 0.00673
|
|
176 8D+1 0.00993 -0.01353 -0.04848 -0.03382 -0.01568
|
|
177 8D-1 -0.00763 -0.00408 0.00404 -0.00358 -0.00788
|
|
178 8D+2 0.04107 0.03562 0.08367 0.02165 0.01106
|
|
179 8D-2 0.00925 -0.00572 -0.03847 -0.02123 -0.02645
|
|
180 9D 0 -0.05536 -0.27967 0.20264 0.23962 -0.65246
|
|
181 9D+1 -0.11401 -0.16864 -0.08913 0.08303 0.60891
|
|
182 9D-1 -0.06194 -0.18685 -0.00469 -0.01811 0.23647
|
|
183 9D+2 0.49959 -0.67060 0.21252 -0.12604 -0.84123
|
|
184 9D-2 -0.04701 0.08083 0.78585 0.23822 -0.31291
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 1.73763 1.74084 1.78848 1.81470 1.83643
|
|
1 1 N 1S 0.00162 -0.01474 0.02786 -0.01688 0.00599
|
|
2 2S -0.17090 0.07478 -0.02146 -0.10424 -0.14011
|
|
3 3S -0.15970 0.02577 0.02687 -0.14155 -0.11922
|
|
4 4S 10.50723 0.05124 -3.35397 14.18955 3.32912
|
|
5 5S 3.64845 -0.85942 -0.33609 2.75037 4.54714
|
|
6 6PX 0.02496 0.02059 0.04882 -0.04819 -0.04413
|
|
7 6PY 0.01723 -0.03919 0.04292 -0.04931 0.06621
|
|
8 6PZ 0.06589 -0.03051 0.04593 0.00268 -0.01948
|
|
9 7PX -0.14951 -0.10324 0.32180 -0.49431 -0.48513
|
|
10 7PY 0.13346 0.05248 -0.33696 0.07715 0.15109
|
|
11 7PZ 0.53300 -0.46128 0.02221 0.30932 -0.06807
|
|
12 8PX 1.59969 -0.02804 5.69546 -3.11724 -2.12971
|
|
13 8PY -4.67483 0.02546 -0.78608 -8.39285 0.89513
|
|
14 8PZ 3.84152 -1.37670 1.46158 1.79857 -1.35611
|
|
15 9PX 0.61963 0.01730 0.78454 -0.64991 -0.63232
|
|
16 9PY -0.84327 0.12392 -0.08163 -1.28272 -0.40390
|
|
17 9PZ 0.96033 -0.44605 0.50354 -0.64679 0.08518
|
|
18 10D 0 0.01272 0.01255 -0.00030 -0.00525 0.01326
|
|
19 10D+1 0.00936 -0.00277 0.00013 0.00245 0.01215
|
|
20 10D-1 0.01202 0.00459 0.00581 -0.01419 0.01772
|
|
21 10D+2 0.01729 0.00249 -0.03434 0.00647 0.02362
|
|
22 10D-2 0.00134 0.03893 0.01234 0.00045 -0.00018
|
|
23 11D 0 -0.09095 0.00912 -0.10185 0.05627 -0.18163
|
|
24 11D+1 0.11916 -0.02528 -0.08073 0.10239 0.12472
|
|
25 11D-1 0.07354 0.09579 0.20287 0.23275 -0.07868
|
|
26 11D+2 -0.02708 0.03571 -0.19670 0.11321 -0.08905
|
|
27 11D-2 -0.19851 -0.30392 -0.01053 -0.01826 -0.36777
|
|
28 12D 0 0.29428 0.27878 0.39446 -0.24423 -0.54754
|
|
29 12D+1 -0.21449 0.34658 0.00540 -0.38773 -0.07526
|
|
30 12D-1 -0.30836 -0.37356 -0.38829 -1.63977 0.61369
|
|
31 12D+2 -1.09177 0.20687 -0.50807 -0.43842 -0.36843
|
|
32 12D-2 0.57939 -0.22820 -1.52164 0.88490 -0.09489
|
|
33 13F 0 0.02880 0.00504 -0.02670 0.00948 0.04943
|
|
34 13F+1 0.04990 0.00349 -0.00525 0.03418 0.03730
|
|
35 13F-1 0.02805 0.00666 0.04500 0.00459 0.01075
|
|
36 13F+2 -0.01233 -0.00005 0.01447 -0.01564 -0.00997
|
|
37 13F-2 0.01285 -0.00110 -0.00530 -0.01752 0.02780
|
|
38 13F+3 -0.02994 0.03050 0.02190 -0.01382 -0.02641
|
|
39 13F-3 0.01629 -0.03728 0.00170 0.01533 0.03665
|
|
40 14F 0 -0.17471 -0.08728 0.25451 0.37006 -0.87874
|
|
41 14F+1 -0.30769 -0.16933 0.00177 -0.22039 -0.42405
|
|
42 14F-1 -0.09301 -0.07141 -0.66525 0.28806 0.19109
|
|
43 14F+2 0.05917 0.00901 -0.04327 0.07087 -0.37926
|
|
44 14F-2 -0.02002 0.03883 -0.02538 0.38409 -0.29647
|
|
45 14F+3 0.24939 -0.80816 -0.34666 -0.08446 0.19984
|
|
46 14F-3 0.29571 0.55861 -0.25707 -0.06480 -0.06502
|
|
47 2 N 1S -0.00162 -0.01474 0.02786 0.01688 -0.00599
|
|
48 2S 0.17090 0.07478 -0.02146 0.10424 0.14011
|
|
49 3S 0.15970 0.02577 0.02687 0.14155 0.11922
|
|
50 4S -10.50723 0.05124 -3.35397 -14.18955 -3.32912
|
|
51 5S -3.64845 -0.85942 -0.33609 -2.75037 -4.54714
|
|
52 6PX 0.02496 -0.02059 -0.04882 -0.04819 -0.04413
|
|
53 6PY 0.01723 0.03919 -0.04292 -0.04931 0.06621
|
|
54 6PZ -0.06589 -0.03051 0.04593 -0.00268 0.01948
|
|
55 7PX -0.14951 0.10324 -0.32180 -0.49431 -0.48513
|
|
56 7PY 0.13346 -0.05248 0.33696 0.07715 0.15109
|
|
57 7PZ -0.53300 -0.46128 0.02221 -0.30932 0.06807
|
|
58 8PX 1.59969 0.02804 -5.69546 -3.11724 -2.12971
|
|
59 8PY -4.67483 -0.02546 0.78608 -8.39285 0.89513
|
|
60 8PZ -3.84152 -1.37670 1.46158 -1.79857 1.35611
|
|
61 9PX 0.61963 -0.01730 -0.78454 -0.64991 -0.63232
|
|
62 9PY -0.84327 -0.12392 0.08163 -1.28272 -0.40390
|
|
63 9PZ -0.96033 -0.44605 0.50354 0.64679 -0.08518
|
|
64 10D 0 -0.01272 0.01255 -0.00030 0.00525 -0.01326
|
|
65 10D+1 0.00936 0.00277 -0.00013 0.00245 0.01215
|
|
66 10D-1 0.01202 -0.00459 -0.00581 -0.01419 0.01772
|
|
67 10D+2 -0.01729 0.00249 -0.03434 -0.00647 -0.02362
|
|
68 10D-2 -0.00134 0.03893 0.01234 -0.00045 0.00018
|
|
69 11D 0 0.09095 0.00912 -0.10185 -0.05627 0.18163
|
|
70 11D+1 0.11916 0.02528 0.08073 0.10239 0.12472
|
|
71 11D-1 0.07354 -0.09579 -0.20287 0.23275 -0.07868
|
|
72 11D+2 0.02708 0.03571 -0.19670 -0.11321 0.08905
|
|
73 11D-2 0.19851 -0.30392 -0.01053 0.01826 0.36777
|
|
74 12D 0 -0.29428 0.27878 0.39446 0.24423 0.54754
|
|
75 12D+1 -0.21449 -0.34658 -0.00540 -0.38773 -0.07526
|
|
76 12D-1 -0.30836 0.37356 0.38829 -1.63977 0.61369
|
|
77 12D+2 1.09177 0.20687 -0.50807 0.43842 0.36843
|
|
78 12D-2 -0.57939 -0.22820 -1.52164 -0.88490 0.09489
|
|
79 13F 0 -0.02880 0.00504 -0.02670 -0.00948 -0.04943
|
|
80 13F+1 0.04990 -0.00349 0.00525 0.03418 0.03730
|
|
81 13F-1 0.02805 -0.00666 -0.04500 0.00459 0.01075
|
|
82 13F+2 0.01233 -0.00005 0.01447 0.01564 0.00997
|
|
83 13F-2 -0.01285 -0.00110 -0.00530 0.01752 -0.02780
|
|
84 13F+3 -0.02994 -0.03050 -0.02190 -0.01382 -0.02641
|
|
85 13F-3 0.01629 0.03728 -0.00170 0.01533 0.03665
|
|
86 14F 0 0.17471 -0.08728 0.25451 -0.37006 0.87874
|
|
87 14F+1 -0.30769 0.16933 -0.00177 -0.22039 -0.42405
|
|
88 14F-1 -0.09301 0.07141 0.66525 0.28806 0.19109
|
|
89 14F+2 -0.05917 0.00901 -0.04327 -0.07087 0.37926
|
|
90 14F-2 0.02002 0.03883 -0.02538 -0.38409 0.29647
|
|
91 14F+3 0.24939 0.80816 0.34666 -0.08446 0.19984
|
|
92 14F-3 0.29571 -0.55861 0.25707 -0.06480 -0.06502
|
|
93 3 H 1S 0.00235 0.01854 -0.05324 0.02032 -0.02288
|
|
94 2S -2.37757 0.65506 -0.06543 -2.00464 0.32189
|
|
95 3S -1.25596 1.48189 0.46243 1.99193 -0.23711
|
|
96 4S -0.27299 0.32592 -0.20912 0.68053 0.27888
|
|
97 5PX 0.03676 -0.00678 0.03317 -0.02880 -0.02432
|
|
98 5PY -0.02105 -0.00224 -0.01989 -0.01514 0.01688
|
|
99 5PZ 0.00645 0.00374 -0.01070 0.03903 -0.00530
|
|
100 6PX -0.54928 0.13199 -0.90207 1.41613 0.83016
|
|
101 6PY 0.91098 -0.33791 0.58327 0.96724 -1.14832
|
|
102 6PZ 0.68976 -0.52707 -0.32615 0.40343 0.28367
|
|
103 7PX -1.03256 0.22233 -0.87931 0.79085 0.53899
|
|
104 7PY 0.39755 -0.26333 0.16343 0.40384 -0.99841
|
|
105 7PZ 0.00363 -0.20562 -0.55412 -0.46524 -0.07545
|
|
106 8D 0 -0.04545 0.00749 0.00848 -0.02723 -0.05879
|
|
107 8D+1 -0.04328 0.01098 -0.00071 -0.01359 -0.03747
|
|
108 8D-1 -0.04218 0.01088 -0.02131 -0.02305 0.00610
|
|
109 8D+2 -0.00535 -0.00051 0.00851 0.00782 -0.01137
|
|
110 8D-2 0.00202 0.00659 0.00016 0.00401 0.00647
|
|
111 9D 0 -0.21056 0.11557 -0.07784 0.05728 0.20644
|
|
112 9D+1 0.88392 -0.17009 0.47772 -0.52725 -0.30035
|
|
113 9D-1 -0.31351 0.36816 0.31828 -0.31675 0.53620
|
|
114 9D+2 0.27926 -0.35265 0.45591 -0.47078 -0.28739
|
|
115 9D-2 -0.22140 -0.24371 0.11160 -0.79377 0.04892
|
|
116 4 H 1S 0.02273 0.03022 0.00716 0.01619 -0.05479
|
|
117 2S -0.45312 -0.84955 2.86213 -2.46183 -1.67506
|
|
118 3S 0.14601 -0.27836 0.94755 -1.99662 -2.70365
|
|
119 4S 0.41806 -0.27245 0.26911 -0.31088 -0.40249
|
|
120 5PX -0.02665 -0.01032 -0.00730 -0.02383 0.00277
|
|
121 5PY -0.00509 -0.01662 0.02361 -0.04110 -0.00414
|
|
122 5PZ 0.04169 -0.03085 0.02409 -0.00254 -0.02400
|
|
123 6PX -0.63126 -0.38195 0.71218 -0.58724 -1.09666
|
|
124 6PY -0.06147 0.28350 -0.31923 1.73159 0.23571
|
|
125 6PZ -1.26862 0.52294 -0.45812 0.09517 0.42697
|
|
126 7PX -0.23395 -0.63088 0.09832 -0.16664 -0.29968
|
|
127 7PY -0.16635 0.13751 -0.24612 1.18228 0.01917
|
|
128 7PZ -1.19820 0.57027 -0.90603 0.21830 0.38214
|
|
129 8D 0 0.03910 -0.02554 -0.02764 0.03156 0.03327
|
|
130 8D+1 -0.02431 -0.00234 0.02838 -0.00595 -0.05573
|
|
131 8D-1 0.01099 0.00051 0.00828 -0.00834 0.01683
|
|
132 8D+2 -0.05901 0.01084 0.03370 -0.03374 -0.07443
|
|
133 8D-2 0.01480 -0.01914 -0.01928 0.04323 0.03111
|
|
134 9D 0 -0.66869 0.05224 -0.01830 0.02409 0.08794
|
|
135 9D+1 -0.75088 0.38437 -0.71652 0.33834 0.57408
|
|
136 9D-1 -0.09729 0.06095 0.04255 0.49674 -0.47183
|
|
137 9D+2 -0.10994 -0.66222 0.34676 0.22775 -0.03983
|
|
138 9D-2 -0.17999 0.54321 -0.02491 0.35483 0.00043
|
|
139 5 H 1S -0.00235 0.01854 -0.05324 -0.02032 0.02288
|
|
140 2S 2.37757 0.65506 -0.06543 2.00464 -0.32189
|
|
141 3S 1.25596 1.48189 0.46243 -1.99193 0.23711
|
|
142 4S 0.27299 0.32592 -0.20912 -0.68053 -0.27888
|
|
143 5PX 0.03676 0.00678 -0.03317 -0.02880 -0.02432
|
|
144 5PY -0.02105 0.00224 0.01989 -0.01514 0.01688
|
|
145 5PZ -0.00645 0.00374 -0.01070 -0.03903 0.00530
|
|
146 6PX -0.54928 -0.13199 0.90207 1.41613 0.83016
|
|
147 6PY 0.91098 0.33791 -0.58327 0.96724 -1.14832
|
|
148 6PZ -0.68976 -0.52707 -0.32615 -0.40343 -0.28367
|
|
149 7PX -1.03256 -0.22233 0.87931 0.79085 0.53899
|
|
150 7PY 0.39755 0.26333 -0.16343 0.40384 -0.99841
|
|
151 7PZ -0.00363 -0.20562 -0.55412 0.46524 0.07545
|
|
152 8D 0 0.04545 0.00749 0.00848 0.02723 0.05879
|
|
153 8D+1 -0.04328 -0.01098 0.00071 -0.01359 -0.03747
|
|
154 8D-1 -0.04218 -0.01088 0.02131 -0.02305 0.00610
|
|
155 8D+2 0.00535 -0.00051 0.00851 -0.00782 0.01137
|
|
156 8D-2 -0.00202 0.00659 0.00016 -0.00401 -0.00647
|
|
157 9D 0 0.21056 0.11557 -0.07784 -0.05728 -0.20644
|
|
158 9D+1 0.88392 0.17009 -0.47772 -0.52725 -0.30035
|
|
159 9D-1 -0.31351 -0.36816 -0.31828 -0.31675 0.53620
|
|
160 9D+2 -0.27926 -0.35265 0.45591 0.47078 0.28739
|
|
161 9D-2 0.22140 -0.24371 0.11160 0.79377 -0.04892
|
|
162 6 H 1S -0.02273 0.03022 0.00716 -0.01619 0.05479
|
|
163 2S 0.45312 -0.84955 2.86213 2.46183 1.67506
|
|
164 3S -0.14601 -0.27836 0.94755 1.99662 2.70365
|
|
165 4S -0.41806 -0.27245 0.26911 0.31088 0.40249
|
|
166 5PX -0.02665 0.01032 0.00730 -0.02383 0.00277
|
|
167 5PY -0.00509 0.01662 -0.02361 -0.04110 -0.00414
|
|
168 5PZ -0.04169 -0.03085 0.02409 0.00254 0.02400
|
|
169 6PX -0.63126 0.38195 -0.71218 -0.58724 -1.09666
|
|
170 6PY -0.06147 -0.28350 0.31923 1.73159 0.23571
|
|
171 6PZ 1.26862 0.52294 -0.45812 -0.09517 -0.42697
|
|
172 7PX -0.23395 0.63088 -0.09832 -0.16664 -0.29968
|
|
173 7PY -0.16635 -0.13751 0.24612 1.18228 0.01917
|
|
174 7PZ 1.19820 0.57027 -0.90603 -0.21830 -0.38214
|
|
175 8D 0 -0.03910 -0.02554 -0.02764 -0.03156 -0.03327
|
|
176 8D+1 -0.02431 0.00234 -0.02838 -0.00595 -0.05573
|
|
177 8D-1 0.01099 -0.00051 -0.00828 -0.00834 0.01683
|
|
178 8D+2 0.05901 0.01084 0.03370 0.03374 0.07443
|
|
179 8D-2 -0.01480 -0.01914 -0.01928 -0.04323 -0.03111
|
|
180 9D 0 0.66869 0.05224 -0.01830 -0.02409 -0.08794
|
|
181 9D+1 -0.75088 -0.38437 0.71652 0.33834 0.57408
|
|
182 9D-1 -0.09729 -0.06095 -0.04255 0.49674 -0.47183
|
|
183 9D+2 0.10994 -0.66222 0.34676 -0.22775 0.03983
|
|
184 9D-2 0.17999 0.54321 -0.02491 -0.35483 -0.00043
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 1.87698 1.95625 1.97530 2.01975 2.03534
|
|
1 1 N 1S -0.00600 -0.02936 -0.03236 -0.01952 -0.01209
|
|
2 2S -0.05810 -0.02468 0.06314 0.10400 -0.07321
|
|
3 3S -0.04364 -0.17231 -0.08171 0.00402 -0.09526
|
|
4 4S -0.67143 21.18891 10.87750 5.46300 12.53348
|
|
5 5S 0.37931 8.74396 2.61853 1.51064 5.68467
|
|
6 6PX 0.04850 -0.11502 -0.07640 -0.07176 -0.02945
|
|
7 6PY -0.02427 -0.01893 -0.00498 0.01765 -0.09028
|
|
8 6PZ 0.01228 0.10487 0.07481 0.09242 -0.01491
|
|
9 7PX 0.12514 -1.05680 -0.51817 -0.45821 -0.34217
|
|
10 7PY 0.13975 0.29288 0.49745 1.06548 -0.34023
|
|
11 7PZ 0.19252 0.58127 0.48598 0.68698 -0.03062
|
|
12 8PX 3.08556 -1.58376 -5.74135 -3.97221 -1.03802
|
|
13 8PY -0.76653 -5.09923 4.23276 -2.83468 -10.96899
|
|
14 8PZ 2.06308 8.12416 2.08127 2.02715 -2.91045
|
|
15 9PX 0.10693 -0.14251 -0.36510 -0.03746 -0.10922
|
|
16 9PY -0.28021 -1.91843 0.45142 -0.67165 -1.89121
|
|
17 9PZ 0.48717 0.03913 0.37027 0.32879 -0.53044
|
|
18 10D 0 0.01668 0.01043 0.01616 0.00717 -0.00361
|
|
19 10D+1 0.01480 -0.00660 0.00526 -0.00542 -0.00229
|
|
20 10D-1 0.00351 0.00475 0.00366 -0.01247 -0.01432
|
|
21 10D+2 0.01008 0.00889 0.02653 -0.00245 0.00490
|
|
22 10D-2 0.00212 0.00454 -0.00411 0.00409 0.00634
|
|
23 11D 0 0.16090 0.05482 0.04577 0.14349 -0.15377
|
|
24 11D+1 0.07461 0.18911 0.23729 -0.19891 0.24265
|
|
25 11D-1 0.21915 0.16621 0.86375 0.00545 0.15202
|
|
26 11D+2 0.10635 -0.07328 0.38114 0.37825 -0.05899
|
|
27 11D-2 -0.04024 -0.20520 -0.01223 -0.06624 0.31919
|
|
28 12D 0 0.09595 0.12867 0.86934 -0.28023 -0.72963
|
|
29 12D+1 -0.77874 0.30913 -0.01311 -0.06894 0.19803
|
|
30 12D-1 -0.27002 -1.93515 0.93846 -0.59893 0.71764
|
|
31 12D+2 -0.43011 -0.37421 1.14523 -0.34421 -1.75907
|
|
32 12D-2 -0.71709 0.09188 1.05869 1.51463 0.05550
|
|
33 13F 0 0.05682 0.02350 0.00059 -0.00781 -0.02579
|
|
34 13F+1 0.04680 -0.02734 0.04321 -0.01370 0.01018
|
|
35 13F-1 0.01458 0.00842 0.01836 -0.00379 -0.00286
|
|
36 13F+2 -0.03126 0.00536 -0.00089 0.02009 -0.00275
|
|
37 13F-2 0.00217 0.02437 0.00914 0.01177 0.04966
|
|
38 13F+3 -0.01213 0.00535 -0.03914 0.00077 -0.00064
|
|
39 13F-3 -0.00635 0.02538 -0.01357 -0.02831 -0.01093
|
|
40 14F 0 -0.71373 -0.14721 0.34543 0.13760 0.77471
|
|
41 14F+1 -0.43125 0.85042 -0.29144 0.29485 -0.13876
|
|
42 14F-1 0.01579 0.34452 0.26045 0.16931 0.27788
|
|
43 14F+2 0.45632 -0.35038 -0.29463 -0.25614 0.14125
|
|
44 14F-2 0.03270 -0.11833 0.07334 -0.25855 -0.66349
|
|
45 14F+3 0.10818 -0.35301 0.54925 -0.09830 -0.03121
|
|
46 14F-3 0.22137 0.00648 0.47243 0.63889 0.22034
|
|
47 2 N 1S -0.00600 0.02936 -0.03236 -0.01952 0.01209
|
|
48 2S -0.05810 0.02468 0.06314 0.10400 0.07321
|
|
49 3S -0.04364 0.17231 -0.08171 0.00402 0.09526
|
|
50 4S -0.67143 -21.18891 10.87750 5.46300 -12.53348
|
|
51 5S 0.37931 -8.74396 2.61853 1.51064 -5.68467
|
|
52 6PX -0.04850 -0.11502 0.07640 0.07176 -0.02945
|
|
53 6PY 0.02427 -0.01893 0.00498 -0.01765 -0.09028
|
|
54 6PZ 0.01228 -0.10487 0.07481 0.09242 0.01491
|
|
55 7PX -0.12514 -1.05680 0.51817 0.45821 -0.34217
|
|
56 7PY -0.13975 0.29288 -0.49745 -1.06548 -0.34023
|
|
57 7PZ 0.19252 -0.58127 0.48598 0.68698 0.03062
|
|
58 8PX -3.08556 -1.58376 5.74135 3.97221 -1.03802
|
|
59 8PY 0.76653 -5.09923 -4.23276 2.83468 -10.96899
|
|
60 8PZ 2.06308 -8.12416 2.08127 2.02715 2.91045
|
|
61 9PX -0.10693 -0.14251 0.36510 0.03746 -0.10922
|
|
62 9PY 0.28021 -1.91843 -0.45142 0.67165 -1.89121
|
|
63 9PZ 0.48717 -0.03913 0.37027 0.32879 0.53044
|
|
64 10D 0 0.01668 -0.01043 0.01616 0.00717 0.00361
|
|
65 10D+1 -0.01480 -0.00660 -0.00526 0.00542 -0.00229
|
|
66 10D-1 -0.00351 0.00475 -0.00366 0.01247 -0.01432
|
|
67 10D+2 0.01008 -0.00889 0.02653 -0.00245 -0.00490
|
|
68 10D-2 0.00212 -0.00454 -0.00411 0.00409 -0.00634
|
|
69 11D 0 0.16090 -0.05482 0.04577 0.14349 0.15377
|
|
70 11D+1 -0.07461 0.18911 -0.23729 0.19891 0.24265
|
|
71 11D-1 -0.21915 0.16621 -0.86375 -0.00545 0.15202
|
|
72 11D+2 0.10635 0.07328 0.38114 0.37825 0.05899
|
|
73 11D-2 -0.04024 0.20520 -0.01223 -0.06624 -0.31919
|
|
74 12D 0 0.09595 -0.12867 0.86934 -0.28023 0.72963
|
|
75 12D+1 0.77874 0.30913 0.01311 0.06894 0.19803
|
|
76 12D-1 0.27002 -1.93515 -0.93846 0.59893 0.71764
|
|
77 12D+2 -0.43011 0.37421 1.14523 -0.34421 1.75907
|
|
78 12D-2 -0.71709 -0.09188 1.05869 1.51463 -0.05550
|
|
79 13F 0 0.05682 -0.02350 0.00059 -0.00781 0.02579
|
|
80 13F+1 -0.04680 -0.02734 -0.04321 0.01370 0.01018
|
|
81 13F-1 -0.01458 0.00842 -0.01836 0.00379 -0.00286
|
|
82 13F+2 -0.03126 -0.00536 -0.00089 0.02009 0.00275
|
|
83 13F-2 0.00217 -0.02437 0.00914 0.01177 -0.04966
|
|
84 13F+3 0.01213 0.00535 0.03914 -0.00077 -0.00064
|
|
85 13F-3 0.00635 0.02538 0.01357 0.02831 -0.01093
|
|
86 14F 0 -0.71373 0.14721 0.34543 0.13760 -0.77471
|
|
87 14F+1 0.43125 0.85042 0.29144 -0.29485 -0.13876
|
|
88 14F-1 -0.01579 0.34452 -0.26045 -0.16931 0.27788
|
|
89 14F+2 0.45632 0.35038 -0.29463 -0.25614 -0.14125
|
|
90 14F-2 0.03270 0.11833 0.07334 -0.25855 0.66349
|
|
91 14F+3 -0.10818 -0.35301 -0.54925 0.09830 -0.03121
|
|
92 14F-3 -0.22137 0.00648 -0.47243 -0.63889 0.22034
|
|
93 3 H 1S -0.03310 -0.00900 0.00801 -0.10469 0.01781
|
|
94 2S -0.78465 -5.84316 -4.23259 -1.69953 0.02979
|
|
95 3S -1.82676 -3.63228 -2.93931 -3.48035 3.54836
|
|
96 4S -0.26820 0.20322 -0.20444 -0.28570 0.61612
|
|
97 5PX 0.02062 -0.01201 -0.01893 -0.02826 0.00999
|
|
98 5PY -0.02908 -0.02523 0.02044 -0.06996 -0.01257
|
|
99 5PZ 0.00724 0.01332 0.01433 -0.02391 0.02814
|
|
100 6PX -0.52065 0.32061 1.30461 0.81566 0.33689
|
|
101 6PY 0.61976 1.22439 -0.49578 1.85087 1.02221
|
|
102 6PZ 0.48488 1.26700 1.25704 1.00364 -0.33479
|
|
103 7PX -0.15137 0.27561 0.29739 0.40388 -0.29937
|
|
104 7PY 0.56216 1.51177 -0.39163 1.28581 -0.46610
|
|
105 7PZ 0.08366 0.34498 0.31934 0.88827 -0.97373
|
|
106 8D 0 -0.06854 -0.05285 -0.05959 -0.03018 0.01297
|
|
107 8D+1 -0.03520 -0.01473 -0.05250 -0.02588 -0.01567
|
|
108 8D-1 -0.02985 -0.02636 -0.03038 -0.03001 -0.00375
|
|
109 8D+2 -0.01365 0.00818 -0.00183 -0.01281 -0.00948
|
|
110 8D-2 -0.01059 0.00876 -0.01569 0.00134 -0.02101
|
|
111 9D 0 0.24997 0.20313 -0.20043 0.06716 0.09675
|
|
112 9D+1 0.57249 -0.03795 0.01001 -0.33040 -0.01957
|
|
113 9D-1 -0.20404 -0.09444 0.41251 -0.67335 -0.47544
|
|
114 9D+2 0.11150 -0.04813 -0.47826 0.41659 0.11753
|
|
115 9D-2 0.29110 -0.07039 -0.11573 -0.42874 0.13088
|
|
116 4 H 1S -0.01127 -0.03248 -0.01866 -0.03210 -0.02218
|
|
117 2S 1.45622 -4.17588 -4.32659 -2.85864 -0.91020
|
|
118 3S 1.36551 -3.70741 -3.89082 -0.09476 -0.96426
|
|
119 4S 0.29395 -0.07922 -0.10315 0.09212 0.01352
|
|
120 5PX -0.01063 0.01068 0.00464 0.00406 0.00414
|
|
121 5PY 0.00483 -0.01421 0.00408 -0.03562 -0.03759
|
|
122 5PZ 0.01810 0.03890 0.02062 0.02206 -0.01241
|
|
123 6PX 0.08348 -1.82111 -1.41798 -0.80666 -0.54180
|
|
124 6PY -0.32573 1.06066 -0.19749 1.11689 1.45225
|
|
125 6PZ -1.00065 -1.55995 -0.30335 -0.94728 0.56089
|
|
126 7PX 0.57545 -1.15356 -0.73640 0.13684 -0.22690
|
|
127 7PY -0.25240 0.59099 0.43363 0.50575 0.56941
|
|
128 7PZ -0.38333 -0.42167 -0.40147 -0.29631 0.16394
|
|
129 8D 0 0.00573 0.03785 0.03309 -0.00040 0.01037
|
|
130 8D+1 -0.03087 -0.04026 -0.01671 -0.02458 -0.00169
|
|
131 8D-1 -0.00183 0.02379 -0.00245 -0.00864 0.00729
|
|
132 8D+2 -0.03492 -0.02548 -0.06072 -0.01138 -0.01903
|
|
133 8D-2 0.00005 0.05200 0.01362 0.00406 0.01747
|
|
134 9D 0 -0.31310 0.19588 -0.38865 -0.16600 0.18011
|
|
135 9D+1 -0.14184 -0.49032 0.01052 -0.42269 0.18992
|
|
136 9D-1 0.23452 0.20390 -0.23119 0.22360 -0.27461
|
|
137 9D+2 0.09569 -0.42778 -0.14294 -0.13435 0.19958
|
|
138 9D-2 0.01855 0.15564 0.13423 0.41406 0.67136
|
|
139 5 H 1S -0.03310 0.00900 0.00801 -0.10469 -0.01781
|
|
140 2S -0.78465 5.84316 -4.23259 -1.69953 -0.02979
|
|
141 3S -1.82676 3.63228 -2.93931 -3.48035 -3.54836
|
|
142 4S -0.26820 -0.20322 -0.20444 -0.28570 -0.61612
|
|
143 5PX -0.02062 -0.01201 0.01893 0.02826 0.00999
|
|
144 5PY 0.02908 -0.02523 -0.02044 0.06996 -0.01257
|
|
145 5PZ 0.00724 -0.01332 0.01433 -0.02391 -0.02814
|
|
146 6PX 0.52065 0.32061 -1.30461 -0.81566 0.33689
|
|
147 6PY -0.61976 1.22439 0.49578 -1.85087 1.02221
|
|
148 6PZ 0.48488 -1.26700 1.25704 1.00364 0.33479
|
|
149 7PX 0.15137 0.27561 -0.29739 -0.40388 -0.29937
|
|
150 7PY -0.56216 1.51177 0.39163 -1.28581 -0.46610
|
|
151 7PZ 0.08366 -0.34498 0.31934 0.88827 0.97373
|
|
152 8D 0 -0.06854 0.05285 -0.05959 -0.03018 -0.01297
|
|
153 8D+1 0.03520 -0.01473 0.05250 0.02588 -0.01567
|
|
154 8D-1 0.02985 -0.02636 0.03038 0.03001 -0.00375
|
|
155 8D+2 -0.01365 -0.00818 -0.00183 -0.01281 0.00948
|
|
156 8D-2 -0.01059 -0.00876 -0.01569 0.00134 0.02101
|
|
157 9D 0 0.24997 -0.20313 -0.20043 0.06716 -0.09675
|
|
158 9D+1 -0.57249 -0.03795 -0.01001 0.33040 -0.01957
|
|
159 9D-1 0.20404 -0.09444 -0.41251 0.67335 -0.47544
|
|
160 9D+2 0.11150 0.04813 -0.47826 0.41659 -0.11753
|
|
161 9D-2 0.29110 0.07039 -0.11573 -0.42874 -0.13088
|
|
162 6 H 1S -0.01127 0.03248 -0.01866 -0.03210 0.02218
|
|
163 2S 1.45622 4.17588 -4.32659 -2.85864 0.91020
|
|
164 3S 1.36551 3.70741 -3.89082 -0.09476 0.96426
|
|
165 4S 0.29395 0.07922 -0.10315 0.09212 -0.01352
|
|
166 5PX 0.01063 0.01068 -0.00464 -0.00406 0.00414
|
|
167 5PY -0.00483 -0.01421 -0.00408 0.03562 -0.03759
|
|
168 5PZ 0.01810 -0.03890 0.02062 0.02206 0.01241
|
|
169 6PX -0.08348 -1.82111 1.41798 0.80666 -0.54180
|
|
170 6PY 0.32573 1.06066 0.19749 -1.11689 1.45225
|
|
171 6PZ -1.00065 1.55995 -0.30335 -0.94728 -0.56089
|
|
172 7PX -0.57545 -1.15356 0.73640 -0.13684 -0.22690
|
|
173 7PY 0.25240 0.59099 -0.43363 -0.50575 0.56941
|
|
174 7PZ -0.38333 0.42167 -0.40147 -0.29631 -0.16394
|
|
175 8D 0 0.00573 -0.03785 0.03309 -0.00040 -0.01037
|
|
176 8D+1 0.03087 -0.04026 0.01671 0.02458 -0.00169
|
|
177 8D-1 0.00183 0.02379 0.00245 0.00864 0.00729
|
|
178 8D+2 -0.03492 0.02548 -0.06072 -0.01138 0.01903
|
|
179 8D-2 0.00005 -0.05200 0.01362 0.00406 -0.01747
|
|
180 9D 0 -0.31310 -0.19588 -0.38865 -0.16600 -0.18011
|
|
181 9D+1 0.14184 -0.49032 -0.01052 0.42269 0.18992
|
|
182 9D-1 -0.23452 0.20390 0.23119 -0.22360 -0.27461
|
|
183 9D+2 0.09569 0.42778 -0.14294 -0.13435 -0.19958
|
|
184 9D-2 0.01855 -0.15564 0.13423 0.41406 -0.67136
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 2.05539 2.06641 2.10324 2.12573 2.15642
|
|
1 1 N 1S -0.00559 0.00451 0.00370 -0.01099 0.00477
|
|
2 2S -0.08782 -0.06319 -0.06330 0.10412 0.01558
|
|
3 3S -0.10947 -0.00424 -0.07754 0.02005 0.01632
|
|
4 4S 7.96288 -2.35185 3.65066 5.65743 -0.95697
|
|
5 5S 3.66636 -0.42961 0.74019 -1.08062 -0.01333
|
|
6 6PX 0.04515 -0.12535 -0.12581 -0.05491 -0.03935
|
|
7 6PY -0.02398 -0.00852 -0.01396 0.02273 -0.02021
|
|
8 6PZ 0.10250 -0.13820 -0.09215 0.01115 0.06424
|
|
9 7PX 0.59344 -1.26704 -1.21830 -0.61580 -0.23177
|
|
10 7PY -0.00432 -0.10768 0.17346 0.68823 0.37213
|
|
11 7PZ 1.04131 -1.22546 -0.85219 0.14645 0.44522
|
|
12 8PX -2.08103 1.22573 -1.33954 -4.41615 4.82217
|
|
13 8PY -3.82995 -1.14224 -1.48924 -1.29991 -2.49979
|
|
14 8PZ -1.96442 0.22760 -2.99909 -4.07237 2.51839
|
|
15 9PX -0.33458 0.15217 -0.24429 -0.50266 0.81078
|
|
16 9PY -0.92163 -0.15518 0.05723 0.39892 -0.25512
|
|
17 9PZ -0.82630 -0.06295 -0.27584 -0.74131 0.29716
|
|
18 10D 0 -0.00693 -0.01008 -0.01576 -0.00433 -0.00721
|
|
19 10D+1 -0.00011 0.00140 -0.00057 -0.00331 -0.00169
|
|
20 10D-1 -0.00828 -0.00239 -0.01830 0.01368 0.01799
|
|
21 10D+2 0.01101 0.00548 0.00801 0.00247 -0.01031
|
|
22 10D-2 -0.00664 -0.01340 -0.01394 -0.00080 -0.00190
|
|
23 11D 0 0.02228 -0.02380 -0.21592 -0.50964 0.26355
|
|
24 11D+1 0.19881 -0.09864 0.28802 0.12479 -0.20468
|
|
25 11D-1 0.10874 -0.25861 0.09976 -0.15105 0.11847
|
|
26 11D+2 -0.02766 -0.02167 0.44623 0.51889 -0.14088
|
|
27 11D-2 -0.48460 0.11685 -0.68178 -0.44691 0.10334
|
|
28 12D 0 -1.67785 0.72995 0.23005 -0.83408 0.36543
|
|
29 12D+1 0.06648 -0.06364 -0.05323 0.21970 -0.16234
|
|
30 12D-1 -0.07605 0.11997 1.09652 -0.67001 0.66288
|
|
31 12D+2 0.45337 -1.14848 0.08176 0.04303 -0.95256
|
|
32 12D-2 -0.84622 0.33175 -0.38175 -0.13613 -0.10385
|
|
33 13F 0 0.00194 -0.00045 -0.00685 -0.02987 -0.02818
|
|
34 13F+1 0.01292 -0.00536 0.04062 0.02317 -0.00096
|
|
35 13F-1 -0.01376 -0.02267 -0.01383 0.03003 -0.01959
|
|
36 13F+2 -0.02284 0.00664 -0.04476 0.03245 -0.06534
|
|
37 13F-2 0.01673 0.00127 0.00030 0.00846 -0.00299
|
|
38 13F+3 -0.00092 -0.01552 -0.00295 -0.01310 0.03810
|
|
39 13F-3 0.01904 0.01449 0.02874 0.03854 0.00927
|
|
40 14F 0 0.26244 0.10811 0.76946 0.57349 0.37651
|
|
41 14F+1 0.13104 -0.10058 -0.25564 -0.26378 -0.00526
|
|
42 14F-1 0.30212 0.13824 0.08335 -0.74882 0.53261
|
|
43 14F+2 0.39700 -0.14640 0.77093 -0.93178 0.89029
|
|
44 14F-2 -0.14241 -0.06444 0.07607 -0.10385 -0.07324
|
|
45 14F+3 -0.15984 0.50822 -0.24284 -0.10634 -0.63187
|
|
46 14F-3 0.12988 -0.16849 -0.09173 -0.41657 -0.20891
|
|
47 2 N 1S 0.00559 0.00451 -0.00370 0.01099 0.00477
|
|
48 2S 0.08782 -0.06319 0.06330 -0.10412 0.01558
|
|
49 3S 0.10947 -0.00424 0.07754 -0.02005 0.01632
|
|
50 4S -7.96288 -2.35185 -3.65066 -5.65743 -0.95697
|
|
51 5S -3.66636 -0.42961 -0.74019 1.08062 -0.01333
|
|
52 6PX 0.04515 0.12535 -0.12581 -0.05491 0.03935
|
|
53 6PY -0.02398 0.00852 -0.01396 0.02273 0.02021
|
|
54 6PZ -0.10250 -0.13820 0.09215 -0.01115 0.06424
|
|
55 7PX 0.59344 1.26704 -1.21830 -0.61580 0.23177
|
|
56 7PY -0.00432 0.10768 0.17346 0.68823 -0.37213
|
|
57 7PZ -1.04131 -1.22546 0.85219 -0.14645 0.44522
|
|
58 8PX -2.08103 -1.22573 -1.33954 -4.41615 -4.82217
|
|
59 8PY -3.82995 1.14224 -1.48924 -1.29991 2.49979
|
|
60 8PZ 1.96442 0.22760 2.99909 4.07237 2.51839
|
|
61 9PX -0.33458 -0.15217 -0.24429 -0.50266 -0.81078
|
|
62 9PY -0.92163 0.15518 0.05723 0.39892 0.25512
|
|
63 9PZ 0.82630 -0.06295 0.27584 0.74131 0.29716
|
|
64 10D 0 0.00693 -0.01008 0.01576 0.00433 -0.00721
|
|
65 10D+1 -0.00011 -0.00140 -0.00057 -0.00331 0.00169
|
|
66 10D-1 -0.00828 0.00239 -0.01830 0.01368 -0.01799
|
|
67 10D+2 -0.01101 0.00548 -0.00801 -0.00247 -0.01031
|
|
68 10D-2 0.00664 -0.01340 0.01394 0.00080 -0.00190
|
|
69 11D 0 -0.02228 -0.02380 0.21592 0.50964 0.26355
|
|
70 11D+1 0.19881 0.09864 0.28802 0.12479 0.20468
|
|
71 11D-1 0.10874 0.25861 0.09976 -0.15105 -0.11847
|
|
72 11D+2 0.02766 -0.02167 -0.44623 -0.51889 -0.14088
|
|
73 11D-2 0.48460 0.11685 0.68178 0.44691 0.10334
|
|
74 12D 0 1.67785 0.72995 -0.23005 0.83408 0.36543
|
|
75 12D+1 0.06648 0.06364 -0.05323 0.21970 0.16234
|
|
76 12D-1 -0.07605 -0.11997 1.09652 -0.67001 -0.66288
|
|
77 12D+2 -0.45337 -1.14848 -0.08176 -0.04303 -0.95256
|
|
78 12D-2 0.84622 0.33175 0.38175 0.13613 -0.10385
|
|
79 13F 0 -0.00194 -0.00045 0.00685 0.02987 -0.02818
|
|
80 13F+1 0.01292 0.00536 0.04062 0.02317 0.00096
|
|
81 13F-1 -0.01376 0.02267 -0.01383 0.03003 0.01959
|
|
82 13F+2 0.02284 0.00664 0.04476 -0.03245 -0.06534
|
|
83 13F-2 -0.01673 0.00127 -0.00030 -0.00846 -0.00299
|
|
84 13F+3 -0.00092 0.01552 -0.00295 -0.01310 -0.03810
|
|
85 13F-3 0.01904 -0.01449 0.02874 0.03854 -0.00927
|
|
86 14F 0 -0.26244 0.10811 -0.76946 -0.57349 0.37651
|
|
87 14F+1 0.13104 0.10058 -0.25564 -0.26378 0.00526
|
|
88 14F-1 0.30212 -0.13824 0.08335 -0.74882 -0.53261
|
|
89 14F+2 -0.39700 -0.14640 -0.77093 0.93178 0.89029
|
|
90 14F-2 0.14241 -0.06444 -0.07607 0.10385 -0.07324
|
|
91 14F+3 -0.15984 -0.50822 -0.24284 -0.10634 0.63187
|
|
92 14F-3 0.12988 0.16849 -0.09173 -0.41657 0.20891
|
|
93 3 H 1S -0.06813 0.05547 0.06573 -0.00372 0.08691
|
|
94 2S -0.63713 1.00957 0.77294 1.95177 -2.02595
|
|
95 3S -1.72389 3.59155 3.34505 3.39994 -1.89208
|
|
96 4S 0.15249 0.33313 0.22383 0.19170 -0.17128
|
|
97 5PX -0.01364 0.01548 0.01081 -0.02195 0.00465
|
|
98 5PY -0.02353 0.00653 0.00839 0.00379 0.01828
|
|
99 5PZ -0.02315 0.05579 0.05728 -0.03669 0.02133
|
|
100 6PX 0.68214 -0.42897 -0.24515 0.94507 -0.23323
|
|
101 6PY 1.47387 -0.30546 0.53930 -0.15441 0.51324
|
|
102 6PZ 1.44592 -2.19083 -1.49136 0.26912 0.08770
|
|
103 7PX 0.72223 -0.59498 -0.40361 0.03793 0.13587
|
|
104 7PY 0.97391 -0.44625 -0.33766 -0.30615 -0.12957
|
|
105 7PZ 1.00661 -1.68291 -1.33216 -0.23943 0.33358
|
|
106 8D 0 -0.04789 0.05546 0.04444 0.03318 0.01816
|
|
107 8D+1 -0.01292 0.01161 0.01800 -0.00759 -0.00804
|
|
108 8D-1 -0.03553 0.03949 0.00516 -0.00231 -0.01773
|
|
109 8D+2 -0.01353 -0.02439 -0.01686 0.03256 0.01959
|
|
110 8D-2 -0.01442 0.00763 -0.00116 -0.01906 -0.01223
|
|
111 9D 0 -0.19531 0.75424 0.55668 -0.63787 -0.04059
|
|
112 9D+1 -0.45806 0.35506 0.39165 -0.56655 0.07189
|
|
113 9D-1 -0.95517 0.48805 -0.10581 0.08565 0.10229
|
|
114 9D+2 0.12481 0.24988 0.10596 0.23899 -0.24943
|
|
115 9D-2 -0.15782 0.09864 -0.15907 -0.27506 -0.01144
|
|
116 4 H 1S 0.10540 -0.08513 0.06017 0.04522 -0.07223
|
|
117 2S -2.24118 0.78806 -3.19340 -4.26754 2.66244
|
|
118 3S 1.11334 -2.24195 -2.92984 -4.80608 2.30061
|
|
119 4S 0.05242 -0.28347 -0.29523 -0.43914 0.15303
|
|
120 5PX -0.06129 0.06599 -0.01105 -0.03357 0.02913
|
|
121 5PY 0.02087 -0.01350 0.02706 -0.00027 -0.04106
|
|
122 5PZ -0.01701 0.01202 -0.00597 -0.01514 0.02048
|
|
123 6PX 0.81389 -1.79780 -2.03023 -1.28066 0.07470
|
|
124 6PY -0.47230 0.35137 -0.02552 0.87748 1.31142
|
|
125 6PZ 0.33083 -0.28106 -0.23524 0.76314 -0.60677
|
|
126 7PX 1.18862 -1.47158 -1.03630 -1.27399 0.31542
|
|
127 7PY -0.71191 0.32224 -0.40477 0.42507 0.76440
|
|
128 7PZ 0.66164 -0.51422 -0.39952 0.05829 -0.14893
|
|
129 8D 0 0.00225 0.04440 0.07286 0.05160 -0.01812
|
|
130 8D+1 -0.01193 -0.00738 -0.02986 0.00547 -0.00404
|
|
131 8D-1 0.00023 -0.00047 0.01234 -0.01016 0.01006
|
|
132 8D+2 0.00181 -0.05181 -0.04970 -0.03054 -0.00340
|
|
133 8D-2 0.00149 0.03240 0.06493 0.05258 0.01009
|
|
134 9D 0 -0.36007 0.39058 -0.11391 0.12710 0.31473
|
|
135 9D+1 0.55998 -0.44285 -0.09682 0.07422 -0.30730
|
|
136 9D-1 -0.12989 0.03249 -0.07255 -0.21506 0.48175
|
|
137 9D+2 0.30952 -0.54936 -0.86409 0.04775 0.14773
|
|
138 9D-2 -0.61866 0.47014 -0.17540 -0.05798 0.63302
|
|
139 5 H 1S 0.06813 0.05547 -0.06573 0.00372 0.08691
|
|
140 2S 0.63713 1.00957 -0.77294 -1.95177 -2.02595
|
|
141 3S 1.72389 3.59155 -3.34505 -3.39994 -1.89208
|
|
142 4S -0.15249 0.33313 -0.22383 -0.19170 -0.17128
|
|
143 5PX -0.01364 -0.01548 0.01081 -0.02195 -0.00465
|
|
144 5PY -0.02353 -0.00653 0.00839 0.00379 -0.01828
|
|
145 5PZ 0.02315 0.05579 -0.05728 0.03669 0.02133
|
|
146 6PX 0.68214 0.42897 -0.24515 0.94507 0.23323
|
|
147 6PY 1.47387 0.30546 0.53930 -0.15441 -0.51324
|
|
148 6PZ -1.44592 -2.19083 1.49136 -0.26912 0.08770
|
|
149 7PX 0.72223 0.59498 -0.40361 0.03793 -0.13587
|
|
150 7PY 0.97391 0.44625 -0.33766 -0.30615 0.12957
|
|
151 7PZ -1.00661 -1.68291 1.33216 0.23943 0.33358
|
|
152 8D 0 0.04789 0.05546 -0.04444 -0.03318 0.01816
|
|
153 8D+1 -0.01292 -0.01161 0.01800 -0.00759 0.00804
|
|
154 8D-1 -0.03553 -0.03949 0.00516 -0.00231 0.01773
|
|
155 8D+2 0.01353 -0.02439 0.01686 -0.03256 0.01959
|
|
156 8D-2 0.01442 0.00763 0.00116 0.01906 -0.01223
|
|
157 9D 0 0.19531 0.75424 -0.55668 0.63787 -0.04059
|
|
158 9D+1 -0.45806 -0.35506 0.39165 -0.56655 -0.07189
|
|
159 9D-1 -0.95517 -0.48805 -0.10581 0.08565 -0.10229
|
|
160 9D+2 -0.12481 0.24988 -0.10596 -0.23899 -0.24943
|
|
161 9D-2 0.15782 0.09864 0.15907 0.27506 -0.01144
|
|
162 6 H 1S -0.10540 -0.08513 -0.06017 -0.04522 -0.07223
|
|
163 2S 2.24118 0.78806 3.19340 4.26754 2.66244
|
|
164 3S -1.11334 -2.24195 2.92984 4.80608 2.30061
|
|
165 4S -0.05242 -0.28347 0.29523 0.43914 0.15303
|
|
166 5PX -0.06129 -0.06599 -0.01105 -0.03357 -0.02913
|
|
167 5PY 0.02087 0.01350 0.02706 -0.00027 0.04106
|
|
168 5PZ 0.01701 0.01202 0.00597 0.01514 0.02048
|
|
169 6PX 0.81389 1.79780 -2.03023 -1.28066 -0.07470
|
|
170 6PY -0.47230 -0.35137 -0.02552 0.87748 -1.31142
|
|
171 6PZ -0.33083 -0.28106 0.23524 -0.76314 -0.60677
|
|
172 7PX 1.18862 1.47158 -1.03630 -1.27399 -0.31542
|
|
173 7PY -0.71191 -0.32224 -0.40477 0.42507 -0.76440
|
|
174 7PZ -0.66164 -0.51422 0.39952 -0.05829 -0.14893
|
|
175 8D 0 -0.00225 0.04440 -0.07286 -0.05160 -0.01812
|
|
176 8D+1 -0.01193 0.00738 -0.02986 0.00547 0.00404
|
|
177 8D-1 0.00023 0.00047 0.01234 -0.01016 -0.01006
|
|
178 8D+2 -0.00181 -0.05181 0.04970 0.03054 -0.00340
|
|
179 8D-2 -0.00149 0.03240 -0.06493 -0.05258 0.01009
|
|
180 9D 0 0.36007 0.39058 0.11391 -0.12710 0.31473
|
|
181 9D+1 0.55998 0.44285 -0.09682 0.07422 0.30730
|
|
182 9D-1 -0.12989 -0.03249 -0.07255 -0.21506 -0.48175
|
|
183 9D+2 -0.30952 -0.54936 0.86409 -0.04775 0.14773
|
|
184 9D-2 0.61866 0.47014 0.17540 0.05798 0.63302
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 2.17852 2.22356 2.25496 2.30102 2.36292
|
|
1 1 N 1S 0.00690 0.00199 -0.02125 0.00534 0.01798
|
|
2 2S 0.01170 0.01113 0.58676 -0.33401 -0.10428
|
|
3 3S 0.09348 -0.02298 0.42331 -0.31097 -0.03528
|
|
4 4S -5.81036 -3.05863 -3.36764 5.97161 -3.15379
|
|
5 5S -1.06202 3.08966 -0.28280 3.72808 0.29215
|
|
6 6PX -0.02485 -0.06597 -0.01729 -0.00375 -0.02749
|
|
7 6PY -0.00194 0.02700 0.10969 0.00653 -0.02696
|
|
8 6PZ -0.07406 0.01578 0.02581 -0.03449 -0.01264
|
|
9 7PX -0.29064 -0.36190 0.08241 -0.46600 -0.46692
|
|
10 7PY -0.03740 -0.50576 0.54524 0.03425 -0.15319
|
|
11 7PZ -0.74759 -0.20206 -0.10956 -0.23684 -0.58154
|
|
12 8PX -2.94274 -4.90696 4.58500 -2.03975 -1.30660
|
|
13 8PY -2.90576 8.39436 0.62864 5.66451 -1.26128
|
|
14 8PZ -6.18917 2.24936 -1.31339 3.73645 -1.52417
|
|
15 9PX -0.50715 -0.55206 -0.09986 -0.23442 -0.05281
|
|
16 9PY -0.45292 0.17753 0.65728 -0.29858 -0.26002
|
|
17 9PZ -0.67642 0.25708 -0.33658 0.14260 -0.02084
|
|
18 10D 0 -0.01511 0.00436 0.00492 -0.00824 -0.00278
|
|
19 10D+1 0.00295 -0.00638 -0.00616 -0.00025 0.01249
|
|
20 10D-1 -0.00021 0.00984 -0.00694 -0.00410 0.00083
|
|
21 10D+2 0.00268 -0.01173 0.00289 0.01702 -0.00589
|
|
22 10D-2 0.00624 -0.00597 0.00383 0.01238 -0.00174
|
|
23 11D 0 -1.03810 -0.25324 -0.43139 -0.15872 -1.14341
|
|
24 11D+1 -0.28790 0.07900 -0.17832 0.76607 -0.13179
|
|
25 11D-1 -0.87039 -0.15639 0.12239 0.21642 -0.05116
|
|
26 11D+2 0.17379 0.47498 -1.13170 0.63398 0.51570
|
|
27 11D-2 -0.06999 -0.23407 0.04801 -0.85028 -0.07529
|
|
28 12D 0 -1.08214 0.26311 -0.56639 1.41966 -0.93110
|
|
29 12D+1 -0.61544 0.27832 -0.58362 0.97837 -0.08944
|
|
30 12D-1 -0.69825 -0.87709 0.04093 0.70268 0.18028
|
|
31 12D+2 -0.17491 1.95640 -1.75699 0.48767 0.42110
|
|
32 12D-2 -0.09736 -1.66499 -0.76958 0.62234 -0.71220
|
|
33 13F 0 -0.04523 0.00108 -0.02243 0.02279 0.00954
|
|
34 13F+1 0.04344 0.01014 -0.04609 0.01421 -0.00656
|
|
35 13F-1 -0.03396 -0.02984 -0.02608 -0.02344 -0.01794
|
|
36 13F+2 0.00375 0.02829 0.02263 -0.00304 -0.00255
|
|
37 13F-2 -0.02212 -0.00226 -0.03010 0.01605 0.08098
|
|
38 13F+3 0.00145 0.03970 0.02284 -0.09764 -0.00941
|
|
39 13F-3 0.00057 -0.06895 -0.03766 0.04886 0.00973
|
|
40 14F 0 0.22555 -0.27180 -0.60283 0.44225 -0.49298
|
|
41 14F+1 -1.21905 -0.00847 -0.10418 0.66843 0.32634
|
|
42 14F-1 -0.14423 0.16393 0.00245 0.83043 -0.15497
|
|
43 14F+2 -0.09724 -0.81147 0.11542 -0.54465 0.18270
|
|
44 14F-2 0.10847 0.12828 0.12469 0.28694 -1.76183
|
|
45 14F+3 -0.20765 -0.57129 0.56728 0.76573 -0.35988
|
|
46 14F-3 0.03675 1.38815 0.11837 0.06560 -0.02806
|
|
47 2 N 1S 0.00690 -0.00199 -0.02125 -0.00534 0.01798
|
|
48 2S 0.01170 -0.01113 0.58676 0.33401 -0.10428
|
|
49 3S 0.09348 0.02298 0.42331 0.31097 -0.03528
|
|
50 4S -5.81036 3.05863 -3.36764 -5.97161 -3.15379
|
|
51 5S -1.06202 -3.08966 -0.28280 -3.72808 0.29215
|
|
52 6PX 0.02485 -0.06597 0.01729 -0.00375 0.02749
|
|
53 6PY 0.00194 0.02700 -0.10969 0.00653 0.02696
|
|
54 6PZ -0.07406 -0.01578 0.02581 0.03449 -0.01264
|
|
55 7PX 0.29064 -0.36190 -0.08241 -0.46600 0.46692
|
|
56 7PY 0.03740 -0.50576 -0.54524 0.03425 0.15319
|
|
57 7PZ -0.74759 0.20206 -0.10956 0.23684 -0.58154
|
|
58 8PX 2.94274 -4.90696 -4.58500 -2.03975 1.30660
|
|
59 8PY 2.90576 8.39436 -0.62864 5.66451 1.26128
|
|
60 8PZ -6.18917 -2.24936 -1.31339 -3.73645 -1.52417
|
|
61 9PX 0.50715 -0.55206 0.09986 -0.23442 0.05281
|
|
62 9PY 0.45292 0.17753 -0.65728 -0.29858 0.26002
|
|
63 9PZ -0.67642 -0.25708 -0.33658 -0.14260 -0.02084
|
|
64 10D 0 -0.01511 -0.00436 0.00492 0.00824 -0.00278
|
|
65 10D+1 -0.00295 -0.00638 0.00616 -0.00025 -0.01249
|
|
66 10D-1 0.00021 0.00984 0.00694 -0.00410 -0.00083
|
|
67 10D+2 0.00268 0.01173 0.00289 -0.01702 -0.00589
|
|
68 10D-2 0.00624 0.00597 0.00383 -0.01238 -0.00174
|
|
69 11D 0 -1.03810 0.25324 -0.43139 0.15872 -1.14341
|
|
70 11D+1 0.28790 0.07900 0.17832 0.76607 0.13179
|
|
71 11D-1 0.87039 -0.15639 -0.12239 0.21642 0.05116
|
|
72 11D+2 0.17379 -0.47498 -1.13170 -0.63398 0.51570
|
|
73 11D-2 -0.06999 0.23407 0.04801 0.85028 -0.07529
|
|
74 12D 0 -1.08214 -0.26311 -0.56639 -1.41966 -0.93110
|
|
75 12D+1 0.61544 0.27832 0.58362 0.97837 0.08944
|
|
76 12D-1 0.69825 -0.87709 -0.04093 0.70268 -0.18028
|
|
77 12D+2 -0.17491 -1.95640 -1.75699 -0.48767 0.42110
|
|
78 12D-2 -0.09736 1.66499 -0.76958 -0.62234 -0.71220
|
|
79 13F 0 -0.04523 -0.00108 -0.02243 -0.02279 0.00954
|
|
80 13F+1 -0.04344 0.01014 0.04609 0.01421 0.00656
|
|
81 13F-1 0.03396 -0.02984 0.02608 -0.02344 0.01794
|
|
82 13F+2 0.00375 -0.02829 0.02263 0.00304 -0.00255
|
|
83 13F-2 -0.02212 0.00226 -0.03010 -0.01605 0.08098
|
|
84 13F+3 -0.00145 0.03970 -0.02284 -0.09764 0.00941
|
|
85 13F-3 -0.00057 -0.06895 0.03766 0.04886 -0.00973
|
|
86 14F 0 0.22555 0.27180 -0.60283 -0.44225 -0.49298
|
|
87 14F+1 1.21905 -0.00847 0.10418 0.66843 -0.32634
|
|
88 14F-1 0.14423 0.16393 -0.00245 0.83043 0.15497
|
|
89 14F+2 -0.09724 0.81147 0.11542 0.54465 0.18270
|
|
90 14F-2 0.10847 -0.12828 0.12469 -0.28694 -1.76183
|
|
91 14F+3 0.20765 -0.57129 -0.56728 0.76573 0.35988
|
|
92 14F-3 -0.03675 1.38815 -0.11837 0.06560 0.02806
|
|
93 3 H 1S -0.06332 -0.00560 -0.15510 0.14351 -0.01240
|
|
94 2S 6.67409 -0.92253 1.99577 -5.20684 3.94682
|
|
95 3S 6.65697 0.16455 -0.94503 -3.46901 3.38189
|
|
96 4S 0.48207 0.00021 0.06443 0.04431 0.13030
|
|
97 5PX -0.01220 -0.02732 -0.01079 0.02709 0.00432
|
|
98 5PY -0.00615 0.01201 -0.01788 0.03997 0.00429
|
|
99 5PZ -0.06192 -0.01576 -0.10739 0.07645 -0.03094
|
|
100 6PX 0.34371 0.38983 -0.42488 0.02258 -0.46599
|
|
101 6PY -0.81883 -1.04053 -0.99236 -0.35005 -0.78143
|
|
102 6PZ -1.47487 -0.09423 0.76970 -0.01378 -1.13727
|
|
103 7PX -0.15603 -0.00897 0.42238 0.15249 -0.78100
|
|
104 7PY -0.47469 -0.17504 -0.38843 0.13714 -0.46138
|
|
105 7PZ -1.29896 -0.56872 1.23546 0.24833 -1.06318
|
|
106 8D 0 0.08370 0.01411 0.03268 -0.01915 0.04255
|
|
107 8D+1 0.01698 0.01849 0.01962 0.00689 0.00625
|
|
108 8D-1 0.07379 0.02650 0.06903 -0.01291 0.02125
|
|
109 8D+2 -0.01711 -0.00104 -0.03387 0.00066 0.00739
|
|
110 8D-2 -0.00203 0.00726 0.01395 0.00369 0.00879
|
|
111 9D 0 -0.33084 0.14077 -0.78894 0.46206 -0.01747
|
|
112 9D+1 -0.06421 0.13781 -0.21937 0.25559 0.13523
|
|
113 9D-1 -0.09360 0.41544 -0.00738 0.29838 0.12757
|
|
114 9D+2 -0.08593 -0.37538 -0.03898 -0.09058 -0.05508
|
|
115 9D-2 -0.42150 0.21821 0.14913 0.10837 0.65968
|
|
116 4 H 1S -0.06251 0.04174 -0.12716 0.09957 0.04908
|
|
117 2S -0.75616 -5.06656 3.90961 -4.89756 -1.44569
|
|
118 3S -3.98661 -5.41113 1.29723 -2.98603 -2.83285
|
|
119 4S -0.36281 -0.38207 -0.20826 -0.19878 -0.10879
|
|
120 5PX 0.00169 -0.03334 0.11742 -0.08414 -0.04611
|
|
121 5PY -0.03111 0.03140 -0.00556 0.00692 0.00369
|
|
122 5PZ -0.01571 0.00284 0.02122 -0.01338 -0.00490
|
|
123 6PX -0.49078 -0.37259 -0.40522 -1.72167 0.04820
|
|
124 6PY 0.86850 -0.39131 -1.42939 0.11676 0.90234
|
|
125 6PZ 1.00606 -0.44227 0.07265 -0.09680 -1.66004
|
|
126 7PX -1.10008 -0.79498 -0.73450 -0.49101 -0.26795
|
|
127 7PY 0.72866 -0.22661 -1.03460 0.55202 0.47170
|
|
128 7PZ -0.08760 -0.39659 0.40860 0.24356 -0.89345
|
|
129 8D 0 0.00963 -0.01670 -0.05349 0.07002 0.00811
|
|
130 8D+1 -0.00210 0.00811 0.01640 -0.01606 -0.06329
|
|
131 8D-1 -0.00175 -0.01024 -0.01127 -0.00238 0.01999
|
|
132 8D+2 -0.05374 -0.02440 0.04588 -0.12219 -0.01201
|
|
133 8D-2 0.02009 -0.01945 -0.07978 0.06597 0.05351
|
|
134 9D 0 0.02548 -0.46702 0.55999 0.10304 -0.21619
|
|
135 9D+1 0.26094 0.11277 -0.22171 0.08767 -0.67019
|
|
136 9D-1 -0.10212 -0.05897 -0.22422 -0.20276 -0.09146
|
|
137 9D+2 0.10516 0.44146 -0.73576 0.28125 0.20476
|
|
138 9D-2 0.26044 0.07889 -0.23163 -0.48836 0.26658
|
|
139 5 H 1S -0.06332 0.00560 -0.15510 -0.14351 -0.01240
|
|
140 2S 6.67409 0.92253 1.99577 5.20684 3.94682
|
|
141 3S 6.65697 -0.16455 -0.94503 3.46901 3.38189
|
|
142 4S 0.48207 -0.00021 0.06443 -0.04431 0.13030
|
|
143 5PX 0.01220 -0.02732 0.01079 0.02709 -0.00432
|
|
144 5PY 0.00615 0.01201 0.01788 0.03997 -0.00429
|
|
145 5PZ -0.06192 0.01576 -0.10739 -0.07645 -0.03094
|
|
146 6PX -0.34371 0.38983 0.42488 0.02258 0.46599
|
|
147 6PY 0.81883 -1.04053 0.99236 -0.35005 0.78143
|
|
148 6PZ -1.47487 0.09423 0.76970 0.01378 -1.13727
|
|
149 7PX 0.15603 -0.00897 -0.42238 0.15249 0.78100
|
|
150 7PY 0.47469 -0.17504 0.38843 0.13714 0.46138
|
|
151 7PZ -1.29896 0.56872 1.23546 -0.24833 -1.06318
|
|
152 8D 0 0.08370 -0.01411 0.03268 0.01915 0.04255
|
|
153 8D+1 -0.01698 0.01849 -0.01962 0.00689 -0.00625
|
|
154 8D-1 -0.07379 0.02650 -0.06903 -0.01291 -0.02125
|
|
155 8D+2 -0.01711 0.00104 -0.03387 -0.00066 0.00739
|
|
156 8D-2 -0.00203 -0.00726 0.01395 -0.00369 0.00879
|
|
157 9D 0 -0.33084 -0.14077 -0.78894 -0.46206 -0.01747
|
|
158 9D+1 0.06421 0.13781 0.21937 0.25559 -0.13523
|
|
159 9D-1 0.09360 0.41544 0.00738 0.29838 -0.12757
|
|
160 9D+2 -0.08593 0.37538 -0.03898 0.09058 -0.05508
|
|
161 9D-2 -0.42150 -0.21821 0.14913 -0.10837 0.65968
|
|
162 6 H 1S -0.06251 -0.04174 -0.12716 -0.09957 0.04908
|
|
163 2S -0.75616 5.06656 3.90961 4.89756 -1.44569
|
|
164 3S -3.98661 5.41113 1.29723 2.98603 -2.83285
|
|
165 4S -0.36281 0.38207 -0.20826 0.19878 -0.10879
|
|
166 5PX -0.00169 -0.03334 -0.11742 -0.08414 0.04611
|
|
167 5PY 0.03111 0.03140 0.00556 0.00692 -0.00369
|
|
168 5PZ -0.01571 -0.00284 0.02122 0.01338 -0.00490
|
|
169 6PX 0.49078 -0.37259 0.40522 -1.72167 -0.04820
|
|
170 6PY -0.86850 -0.39131 1.42939 0.11676 -0.90234
|
|
171 6PZ 1.00606 0.44227 0.07265 0.09680 -1.66004
|
|
172 7PX 1.10008 -0.79498 0.73450 -0.49101 0.26795
|
|
173 7PY -0.72866 -0.22661 1.03460 0.55202 -0.47170
|
|
174 7PZ -0.08760 0.39659 0.40860 -0.24356 -0.89345
|
|
175 8D 0 0.00963 0.01670 -0.05349 -0.07002 0.00811
|
|
176 8D+1 0.00210 0.00811 -0.01640 -0.01606 0.06329
|
|
177 8D-1 0.00175 -0.01024 0.01127 -0.00238 -0.01999
|
|
178 8D+2 -0.05374 0.02440 0.04588 0.12219 -0.01201
|
|
179 8D-2 0.02009 0.01945 -0.07978 -0.06597 0.05351
|
|
180 9D 0 0.02548 0.46702 0.55999 -0.10304 -0.21619
|
|
181 9D+1 -0.26094 0.11277 0.22171 0.08767 0.67019
|
|
182 9D-1 0.10212 -0.05897 0.22422 -0.20276 0.09146
|
|
183 9D+2 0.10516 -0.44146 -0.73576 -0.28125 0.20476
|
|
184 9D-2 0.26044 -0.07889 -0.23163 0.48836 0.26658
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 2.37897 2.40685 2.43580 2.45657 2.49150
|
|
1 1 N 1S -0.00202 -0.01777 0.00370 -0.00820 0.03385
|
|
2 2S -0.51709 0.11382 -0.41557 0.04712 -1.00496
|
|
3 3S -0.47803 -0.01564 -0.29042 -0.09394 -0.61937
|
|
4 4S 18.22635 7.69502 8.14748 8.23131 -0.74955
|
|
5 5S 2.76852 0.93005 0.26256 1.30297 2.25782
|
|
6 6PX 0.03769 -0.02632 -0.00216 -0.05106 0.05215
|
|
7 6PY -0.04365 0.02880 -0.06491 0.01356 -0.09196
|
|
8 6PZ 0.02485 -0.01579 -0.04404 0.01979 -0.02984
|
|
9 7PX -0.29712 -0.82816 -0.82314 -0.69756 0.21072
|
|
10 7PY 0.61425 0.24402 -0.10894 0.67098 -0.05293
|
|
11 7PZ 0.85253 -0.52158 -0.72757 0.26379 0.29496
|
|
12 8PX -0.24270 -2.38836 -2.65240 -2.06144 -0.56019
|
|
13 8PY -5.21176 1.79565 -8.00560 0.05031 -1.34389
|
|
14 8PZ 4.23972 -0.65894 -3.60814 0.00017 3.10178
|
|
15 9PX 0.13116 0.04141 -0.24204 0.21599 -0.24383
|
|
16 9PY -1.01622 0.03066 -0.60924 -0.17784 -0.69843
|
|
17 9PZ -0.50841 -0.13253 -0.67483 -0.04852 0.32558
|
|
18 10D 0 0.01655 -0.00088 0.01064 0.00241 0.02146
|
|
19 10D+1 0.00071 -0.01354 0.01284 -0.00295 0.02420
|
|
20 10D-1 0.01278 -0.00398 0.00275 0.00457 0.00940
|
|
21 10D+2 0.01132 0.00067 0.02591 -0.00196 0.03096
|
|
22 10D-2 -0.01035 0.00397 0.00392 -0.00991 -0.01388
|
|
23 11D 0 0.48684 -1.15167 -1.87030 -0.05154 0.51170
|
|
24 11D+1 1.83113 0.44059 -0.13572 1.77760 -0.95454
|
|
25 11D-1 0.44345 0.49749 -0.29938 -0.67825 0.35329
|
|
26 11D+2 0.26687 1.02408 0.55345 0.70023 -0.39556
|
|
27 11D-2 0.64798 -0.19299 -0.35748 -0.11078 0.20236
|
|
28 12D 0 0.18357 -0.50606 -2.57830 0.12273 0.88362
|
|
29 12D+1 1.17453 0.63932 -0.26986 1.24117 -0.27943
|
|
30 12D-1 -1.51993 0.00992 -0.84068 -0.36013 0.12183
|
|
31 12D+2 0.26389 1.25149 -0.36636 0.74612 0.14475
|
|
32 12D-2 0.41383 0.35523 -0.18677 0.53389 -0.05572
|
|
33 13F 0 0.07056 0.02595 0.01713 -0.00192 0.02768
|
|
34 13F+1 0.08138 -0.00573 0.00811 0.02836 0.04436
|
|
35 13F-1 0.07692 -0.01243 0.01467 0.00058 0.07009
|
|
36 13F+2 -0.03374 0.01444 -0.04444 -0.06084 -0.00812
|
|
37 13F-2 0.02482 -0.05074 0.01199 0.02924 0.04681
|
|
38 13F+3 0.00050 -0.00240 -0.02858 -0.03588 -0.00208
|
|
39 13F-3 0.05755 0.02856 0.05924 0.01193 0.06440
|
|
40 14F 0 0.14500 -0.61145 -0.68375 0.60121 0.25365
|
|
41 14F+1 0.26778 0.75677 0.82292 0.65768 -0.27501
|
|
42 14F-1 0.02605 0.09624 -0.91365 -0.09010 0.10489
|
|
43 14F+2 -0.42132 -0.24801 1.03979 0.50258 -0.30762
|
|
44 14F-2 0.52494 1.34543 -0.08890 0.21074 -0.43807
|
|
45 14F+3 -0.81505 -0.92757 -0.04803 0.40621 -0.31765
|
|
46 14F-3 -0.25263 0.07204 0.53061 0.65340 -0.47531
|
|
47 2 N 1S 0.00202 -0.01777 -0.00370 -0.00820 -0.03385
|
|
48 2S 0.51709 0.11382 0.41557 0.04712 1.00496
|
|
49 3S 0.47803 -0.01564 0.29042 -0.09394 0.61937
|
|
50 4S -18.22635 7.69502 -8.14748 8.23131 0.74955
|
|
51 5S -2.76852 0.93005 -0.26256 1.30297 -2.25782
|
|
52 6PX 0.03769 0.02632 -0.00216 0.05106 0.05215
|
|
53 6PY -0.04365 -0.02880 -0.06491 -0.01356 -0.09196
|
|
54 6PZ -0.02485 -0.01579 0.04404 0.01979 0.02984
|
|
55 7PX -0.29712 0.82816 -0.82314 0.69756 0.21072
|
|
56 7PY 0.61425 -0.24402 -0.10894 -0.67098 -0.05293
|
|
57 7PZ -0.85253 -0.52158 0.72757 0.26379 -0.29496
|
|
58 8PX -0.24270 2.38836 -2.65240 2.06144 -0.56019
|
|
59 8PY -5.21176 -1.79565 -8.00560 -0.05031 -1.34389
|
|
60 8PZ -4.23972 -0.65894 3.60814 0.00017 -3.10178
|
|
61 9PX 0.13116 -0.04141 -0.24204 -0.21599 -0.24383
|
|
62 9PY -1.01622 -0.03066 -0.60924 0.17784 -0.69843
|
|
63 9PZ 0.50841 -0.13253 0.67483 -0.04852 -0.32558
|
|
64 10D 0 -0.01655 -0.00088 -0.01064 0.00241 -0.02146
|
|
65 10D+1 0.00071 0.01354 0.01284 0.00295 0.02420
|
|
66 10D-1 0.01278 0.00398 0.00275 -0.00457 0.00940
|
|
67 10D+2 -0.01132 0.00067 -0.02591 -0.00196 -0.03096
|
|
68 10D-2 0.01035 0.00397 -0.00392 -0.00991 0.01388
|
|
69 11D 0 -0.48684 -1.15167 1.87030 -0.05154 -0.51170
|
|
70 11D+1 1.83113 -0.44059 -0.13572 -1.77760 -0.95454
|
|
71 11D-1 0.44345 -0.49749 -0.29938 0.67825 0.35329
|
|
72 11D+2 -0.26687 1.02408 -0.55345 0.70023 0.39556
|
|
73 11D-2 -0.64798 -0.19299 0.35748 -0.11078 -0.20236
|
|
74 12D 0 -0.18357 -0.50606 2.57830 0.12273 -0.88362
|
|
75 12D+1 1.17453 -0.63932 -0.26986 -1.24117 -0.27943
|
|
76 12D-1 -1.51993 -0.00992 -0.84068 0.36013 0.12183
|
|
77 12D+2 -0.26389 1.25149 0.36636 0.74612 -0.14475
|
|
78 12D-2 -0.41383 0.35523 0.18677 0.53389 0.05572
|
|
79 13F 0 -0.07056 0.02595 -0.01713 -0.00192 -0.02768
|
|
80 13F+1 0.08138 0.00573 0.00811 -0.02836 0.04436
|
|
81 13F-1 0.07692 0.01243 0.01467 -0.00058 0.07009
|
|
82 13F+2 0.03374 0.01444 0.04444 -0.06084 0.00812
|
|
83 13F-2 -0.02482 -0.05074 -0.01199 0.02924 -0.04681
|
|
84 13F+3 0.00050 0.00240 -0.02858 0.03588 -0.00208
|
|
85 13F-3 0.05755 -0.02856 0.05924 -0.01193 0.06440
|
|
86 14F 0 -0.14500 -0.61145 0.68375 0.60121 -0.25365
|
|
87 14F+1 0.26778 -0.75677 0.82292 -0.65768 -0.27501
|
|
88 14F-1 0.02605 -0.09624 -0.91365 0.09010 0.10489
|
|
89 14F+2 0.42132 -0.24801 -1.03979 0.50258 0.30762
|
|
90 14F-2 -0.52494 1.34543 0.08890 0.21074 0.43807
|
|
91 14F+3 -0.81505 0.92757 -0.04803 -0.40621 -0.31765
|
|
92 14F-3 -0.25263 -0.07204 0.53061 -0.65340 -0.47531
|
|
93 3 H 1S 0.17401 -0.00634 -0.07056 0.06273 0.15317
|
|
94 2S -6.99513 -0.73056 5.37397 -2.42665 -2.17088
|
|
95 3S -2.07405 0.94772 6.95479 -1.42817 -0.49572
|
|
96 4S 0.18707 0.12613 0.56760 -0.06567 0.24420
|
|
97 5PX 0.06435 0.01127 0.01101 0.04086 -0.00074
|
|
98 5PY 0.03156 0.01060 -0.01947 -0.01830 0.02336
|
|
99 5PZ 0.10264 -0.02869 -0.04133 0.02103 0.10869
|
|
100 6PX -0.61085 -1.75447 -2.03856 -1.42291 1.55333
|
|
101 6PY 1.12796 -1.22482 -0.03984 1.85361 -0.02543
|
|
102 6PZ 2.28688 0.69916 -1.09741 0.54777 -0.44801
|
|
103 7PX -0.16339 -0.86707 -1.13714 -0.80036 0.95788
|
|
104 7PY 1.02759 -0.43641 -0.84315 0.76726 -0.14621
|
|
105 7PZ 0.42576 -0.06265 -1.18393 0.31937 -0.83398
|
|
106 8D 0 -0.15577 -0.01408 0.00053 -0.01726 -0.11125
|
|
107 8D+1 -0.01694 0.06308 0.04429 0.04407 -0.08227
|
|
108 8D-1 -0.11602 0.05060 -0.00213 -0.05908 -0.06979
|
|
109 8D+2 0.03105 -0.00808 0.01188 0.01626 -0.00634
|
|
110 8D-2 -0.01183 0.04081 0.02841 -0.00148 -0.04274
|
|
111 9D 0 -0.30299 -0.34394 -0.13708 0.08420 0.53847
|
|
112 9D+1 0.47825 0.64145 0.68677 0.76650 -0.43270
|
|
113 9D-1 0.06588 0.40603 -0.00827 -0.61764 0.49444
|
|
114 9D+2 -0.05774 0.03753 -0.00947 0.24440 -0.26253
|
|
115 9D-2 -0.11291 0.17833 0.28838 0.21607 -0.28661
|
|
116 4 H 1S 0.22178 0.07582 0.08678 0.11258 0.15061
|
|
117 2S -4.29400 -6.04864 -4.68380 -5.32220 1.28949
|
|
118 3S 0.12685 -4.37921 -2.64562 -2.41742 2.90879
|
|
119 4S 0.16970 -0.23407 -0.14804 -0.08149 0.11625
|
|
120 5PX -0.11104 -0.06283 -0.09356 -0.04782 -0.07590
|
|
121 5PY 0.02359 -0.00164 -0.00926 0.01802 0.01770
|
|
122 5PZ -0.04715 0.00342 0.00073 -0.05468 0.00597
|
|
123 6PX -0.58582 -1.64683 -1.06394 -2.09362 1.53771
|
|
124 6PY 1.53906 1.41088 0.61815 0.06168 0.21764
|
|
125 6PZ 0.97367 -0.90695 -2.20584 0.39559 -0.10792
|
|
126 7PX 0.12367 -1.00452 -0.40781 -0.67244 1.51952
|
|
127 7PY 0.43385 0.94956 0.10856 0.30296 -0.30756
|
|
128 7PZ 0.88146 -0.59906 -0.87393 0.39369 0.34583
|
|
129 8D 0 0.06816 0.01147 0.03823 0.04836 0.04043
|
|
130 8D+1 0.02016 -0.02291 -0.10985 -0.00177 -0.03265
|
|
131 8D-1 0.00408 0.02023 0.03592 0.01888 0.01605
|
|
132 8D+2 -0.04239 -0.05422 -0.12455 -0.06905 -0.03168
|
|
133 8D-2 0.09406 0.04093 0.04658 0.03438 0.04636
|
|
134 9D 0 -0.08945 0.04715 -0.07700 0.27412 -0.49902
|
|
135 9D+1 0.73880 -0.23715 -0.68790 0.36934 0.13190
|
|
136 9D-1 -0.04720 0.52690 0.33879 -0.10347 -0.16318
|
|
137 9D+2 0.03638 0.07294 0.22068 -0.35800 0.43879
|
|
138 9D-2 0.27688 0.44130 -0.10619 -0.05009 -0.17137
|
|
139 5 H 1S -0.17401 -0.00634 0.07056 0.06273 -0.15317
|
|
140 2S 6.99513 -0.73056 -5.37397 -2.42665 2.17088
|
|
141 3S 2.07405 0.94772 -6.95479 -1.42817 0.49572
|
|
142 4S -0.18707 0.12613 -0.56760 -0.06567 -0.24420
|
|
143 5PX 0.06435 -0.01127 0.01101 -0.04086 -0.00074
|
|
144 5PY 0.03156 -0.01060 -0.01947 0.01830 0.02336
|
|
145 5PZ -0.10264 -0.02869 0.04133 0.02103 -0.10869
|
|
146 6PX -0.61085 1.75447 -2.03856 1.42291 1.55333
|
|
147 6PY 1.12796 1.22482 -0.03984 -1.85361 -0.02543
|
|
148 6PZ -2.28688 0.69916 1.09741 0.54777 0.44801
|
|
149 7PX -0.16339 0.86707 -1.13714 0.80036 0.95788
|
|
150 7PY 1.02759 0.43641 -0.84315 -0.76726 -0.14621
|
|
151 7PZ -0.42576 -0.06265 1.18393 0.31937 0.83398
|
|
152 8D 0 0.15577 -0.01408 -0.00053 -0.01726 0.11125
|
|
153 8D+1 -0.01694 -0.06308 0.04429 -0.04407 -0.08227
|
|
154 8D-1 -0.11602 -0.05060 -0.00213 0.05908 -0.06979
|
|
155 8D+2 -0.03105 -0.00808 -0.01188 0.01626 0.00634
|
|
156 8D-2 0.01183 0.04081 -0.02841 -0.00148 0.04274
|
|
157 9D 0 0.30299 -0.34394 0.13708 0.08420 -0.53847
|
|
158 9D+1 0.47825 -0.64145 0.68677 -0.76650 -0.43270
|
|
159 9D-1 0.06588 -0.40603 -0.00827 0.61764 0.49444
|
|
160 9D+2 0.05774 0.03753 0.00947 0.24440 0.26253
|
|
161 9D-2 0.11291 0.17833 -0.28838 0.21607 0.28661
|
|
162 6 H 1S -0.22178 0.07582 -0.08678 0.11258 -0.15061
|
|
163 2S 4.29400 -6.04864 4.68380 -5.32220 -1.28949
|
|
164 3S -0.12685 -4.37921 2.64562 -2.41742 -2.90879
|
|
165 4S -0.16970 -0.23407 0.14804 -0.08149 -0.11625
|
|
166 5PX -0.11104 0.06283 -0.09356 0.04782 -0.07590
|
|
167 5PY 0.02359 0.00164 -0.00926 -0.01802 0.01770
|
|
168 5PZ 0.04715 0.00342 -0.00073 -0.05468 -0.00597
|
|
169 6PX -0.58582 1.64683 -1.06394 2.09362 1.53771
|
|
170 6PY 1.53906 -1.41088 0.61815 -0.06168 0.21764
|
|
171 6PZ -0.97367 -0.90695 2.20584 0.39559 0.10792
|
|
172 7PX 0.12367 1.00452 -0.40781 0.67244 1.51952
|
|
173 7PY 0.43385 -0.94956 0.10856 -0.30296 -0.30756
|
|
174 7PZ -0.88146 -0.59906 0.87393 0.39369 -0.34583
|
|
175 8D 0 -0.06816 0.01147 -0.03823 0.04836 -0.04043
|
|
176 8D+1 0.02016 0.02291 -0.10985 0.00177 -0.03265
|
|
177 8D-1 0.00408 -0.02023 0.03592 -0.01888 0.01605
|
|
178 8D+2 0.04239 -0.05422 0.12455 -0.06905 0.03168
|
|
179 8D-2 -0.09406 0.04093 -0.04658 0.03438 -0.04636
|
|
180 9D 0 0.08945 0.04715 0.07700 0.27412 0.49902
|
|
181 9D+1 0.73880 0.23715 -0.68790 -0.36934 0.13190
|
|
182 9D-1 -0.04720 -0.52690 0.33879 0.10347 -0.16318
|
|
183 9D+2 -0.03638 0.07294 -0.22068 -0.35800 -0.43879
|
|
184 9D-2 -0.27688 0.44130 0.10619 -0.05009 0.17137
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 2.51429 2.59842 2.68706 2.72423 2.77328
|
|
1 1 N 1S -0.00324 -0.02019 -0.02476 -0.02033 -0.02878
|
|
2 2S 0.10398 -0.26453 -0.22419 0.24455 0.03289
|
|
3 3S 0.12797 -0.28335 -0.21845 0.09161 -0.12876
|
|
4 4S -3.90797 15.31672 3.90058 5.88996 13.05272
|
|
5 5S -0.51396 2.41815 2.21036 1.32732 4.00669
|
|
6 6PX -0.00113 -0.01202 -0.00878 0.03327 0.01511
|
|
7 6PY -0.04065 -0.08475 -0.16209 0.01422 -0.06990
|
|
8 6PZ -0.01340 -0.01737 0.02237 -0.02046 -0.04421
|
|
9 7PX -0.29921 0.26847 -0.05647 -0.97201 0.42104
|
|
10 7PY -0.82986 -0.29741 -1.21906 0.10256 -0.15690
|
|
11 7PZ -0.56733 0.27512 -0.44707 -0.52698 0.92062
|
|
12 8PX -3.06028 -0.30196 0.80136 -2.06689 0.95246
|
|
13 8PY 1.08254 -7.71622 -2.45328 1.27249 -2.15400
|
|
14 8PZ -1.07529 0.77869 0.16625 -1.17877 2.09958
|
|
15 9PX -0.53612 0.39490 0.09520 -0.42359 0.05540
|
|
16 9PY 0.07845 -0.79274 -0.44207 0.18556 -0.05136
|
|
17 9PZ 0.05823 -0.01353 0.18687 -0.11508 0.74333
|
|
18 10D 0 0.00687 0.02723 0.01898 0.00149 0.00594
|
|
19 10D+1 -0.00758 0.00608 0.00001 -0.00217 -0.00021
|
|
20 10D-1 0.00810 0.00377 0.00523 0.00009 0.00043
|
|
21 10D+2 0.00614 0.01932 0.04022 0.01123 0.01678
|
|
22 10D-2 -0.00430 -0.00086 -0.00455 0.01012 -0.00639
|
|
23 11D 0 -0.86589 0.39533 -1.71015 -0.34151 -0.08665
|
|
24 11D+1 -1.06333 0.48662 0.00678 0.05248 0.12571
|
|
25 11D-1 -1.09657 -0.09990 -0.75870 -0.28104 2.63752
|
|
26 11D+2 0.39165 -1.53856 -2.14901 0.64678 -1.14812
|
|
27 11D-2 -0.13205 -1.12874 0.13071 -2.61121 0.10731
|
|
28 12D 0 -0.25630 -0.32433 -0.76492 0.04688 0.36598
|
|
29 12D+1 -0.40234 0.29424 -0.08442 -0.06378 -0.09839
|
|
30 12D-1 -0.49712 -1.30424 -0.01662 -0.10104 1.84078
|
|
31 12D+2 1.08219 -1.91539 -1.36941 0.89431 -0.89331
|
|
32 12D-2 0.53567 -0.83636 -0.06299 -1.48957 0.18931
|
|
33 13F 0 -0.05567 0.01305 -0.01678 -0.00764 0.00133
|
|
34 13F+1 -0.04733 -0.00243 -0.00517 0.02453 0.01533
|
|
35 13F-1 -0.02228 0.09852 -0.03516 -0.04731 0.06956
|
|
36 13F+2 -0.03444 -0.00991 0.02493 -0.00100 -0.04459
|
|
37 13F-2 -0.04062 0.00307 -0.01574 -0.00388 0.00936
|
|
38 13F+3 -0.03003 -0.02244 0.01336 0.03106 0.01044
|
|
39 13F-3 0.00513 -0.01095 0.04833 0.06048 -0.00232
|
|
40 14F 0 0.02255 0.77180 -0.88386 0.29078 0.53561
|
|
41 14F+1 0.80885 0.38698 -0.54446 -0.53263 0.11087
|
|
42 14F-1 -0.84637 -1.29384 1.47361 0.03341 0.65658
|
|
43 14F+2 1.22485 0.71804 -1.42164 -0.14249 0.89699
|
|
44 14F-2 0.26813 0.19045 0.33050 -0.14047 0.10678
|
|
45 14F+3 1.05888 0.87833 -0.10769 -1.32695 -0.09473
|
|
46 14F-3 0.31478 1.77018 0.12707 0.10461 0.45066
|
|
47 2 N 1S -0.00324 0.02019 0.02476 -0.02033 0.02878
|
|
48 2S 0.10398 0.26453 0.22419 0.24455 -0.03289
|
|
49 3S 0.12797 0.28335 0.21845 0.09161 0.12876
|
|
50 4S -3.90797 -15.31672 -3.90058 5.88996 -13.05272
|
|
51 5S -0.51396 -2.41815 -2.21036 1.32732 -4.00669
|
|
52 6PX 0.00113 -0.01202 -0.00878 -0.03327 0.01511
|
|
53 6PY 0.04065 -0.08475 -0.16209 -0.01422 -0.06990
|
|
54 6PZ -0.01340 0.01737 -0.02237 -0.02046 0.04421
|
|
55 7PX 0.29921 0.26847 -0.05647 0.97201 0.42104
|
|
56 7PY 0.82986 -0.29741 -1.21906 -0.10256 -0.15690
|
|
57 7PZ -0.56733 -0.27512 0.44707 -0.52698 -0.92062
|
|
58 8PX 3.06028 -0.30196 0.80136 2.06689 0.95246
|
|
59 8PY -1.08254 -7.71622 -2.45328 -1.27249 -2.15400
|
|
60 8PZ -1.07529 -0.77869 -0.16625 -1.17877 -2.09958
|
|
61 9PX 0.53612 0.39490 0.09520 0.42359 0.05540
|
|
62 9PY -0.07845 -0.79274 -0.44207 -0.18556 -0.05136
|
|
63 9PZ 0.05823 0.01353 -0.18687 -0.11508 -0.74333
|
|
64 10D 0 0.00687 -0.02723 -0.01898 0.00149 -0.00594
|
|
65 10D+1 0.00758 0.00608 0.00001 0.00217 -0.00021
|
|
66 10D-1 -0.00810 0.00377 0.00523 -0.00009 0.00043
|
|
67 10D+2 0.00614 -0.01932 -0.04022 0.01123 -0.01678
|
|
68 10D-2 -0.00430 0.00086 0.00455 0.01012 0.00639
|
|
69 11D 0 -0.86589 -0.39533 1.71015 -0.34151 0.08665
|
|
70 11D+1 1.06333 0.48662 0.00678 -0.05248 0.12571
|
|
71 11D-1 1.09657 -0.09990 -0.75870 0.28104 2.63752
|
|
72 11D+2 0.39165 1.53856 2.14901 0.64678 1.14812
|
|
73 11D-2 -0.13205 1.12874 -0.13071 -2.61121 -0.10731
|
|
74 12D 0 -0.25630 0.32433 0.76492 0.04688 -0.36598
|
|
75 12D+1 0.40234 0.29424 -0.08442 0.06378 -0.09839
|
|
76 12D-1 0.49712 -1.30424 -0.01662 0.10104 1.84078
|
|
77 12D+2 1.08219 1.91539 1.36941 0.89431 0.89331
|
|
78 12D-2 0.53567 0.83636 0.06299 -1.48957 -0.18931
|
|
79 13F 0 -0.05567 -0.01305 0.01678 -0.00764 -0.00133
|
|
80 13F+1 0.04733 -0.00243 -0.00517 -0.02453 0.01533
|
|
81 13F-1 0.02228 0.09852 -0.03516 0.04731 0.06956
|
|
82 13F+2 -0.03444 0.00991 -0.02493 -0.00100 0.04459
|
|
83 13F-2 -0.04062 -0.00307 0.01574 -0.00388 -0.00936
|
|
84 13F+3 0.03003 -0.02244 0.01336 -0.03106 0.01044
|
|
85 13F-3 -0.00513 -0.01095 0.04833 -0.06048 -0.00232
|
|
86 14F 0 0.02255 -0.77180 0.88386 0.29078 -0.53561
|
|
87 14F+1 -0.80885 0.38698 -0.54446 0.53263 0.11087
|
|
88 14F-1 0.84637 -1.29384 1.47361 -0.03341 0.65658
|
|
89 14F+2 1.22485 -0.71804 1.42164 -0.14249 -0.89699
|
|
90 14F-2 0.26813 -0.19045 -0.33050 -0.14047 -0.10678
|
|
91 14F+3 -1.05888 0.87833 -0.10769 1.32695 -0.09473
|
|
92 14F-3 -0.31478 1.77018 0.12707 -0.10461 0.45066
|
|
93 3 H 1S -0.09054 0.06320 -0.07377 -0.13258 0.19023
|
|
94 2S 5.12186 -1.71230 1.12755 1.23388 -6.82311
|
|
95 3S 2.34490 2.04917 1.34272 1.42671 -3.57936
|
|
96 4S 0.05674 0.01581 0.12183 0.13006 -0.36605
|
|
97 5PX -0.03017 -0.00851 -0.00172 -0.03109 0.00655
|
|
98 5PY -0.02381 -0.02340 -0.00492 -0.04831 0.11346
|
|
99 5PZ -0.06546 0.04324 -0.03826 -0.04432 0.05394
|
|
100 6PX -1.21059 -0.21143 0.19767 0.75491 0.65456
|
|
101 6PY 0.22878 2.15333 -2.79465 -0.09417 -0.03081
|
|
102 6PZ -2.14998 0.19302 -0.24788 -0.85653 2.36661
|
|
103 7PX -0.25544 -0.31233 -0.02790 0.09578 0.37422
|
|
104 7PY 0.14118 0.03879 -1.38683 0.05216 -1.05284
|
|
105 7PZ -0.73088 -0.70712 -0.24592 -0.60646 0.96964
|
|
106 8D 0 0.10745 -0.03935 0.00127 0.05060 -0.08647
|
|
107 8D+1 0.06630 -0.02007 0.01020 0.01467 -0.03640
|
|
108 8D-1 0.04631 -0.10549 0.08152 0.03963 -0.03601
|
|
109 8D+2 0.02848 0.03546 -0.06941 -0.00158 0.00743
|
|
110 8D-2 0.03019 -0.01296 0.02371 -0.02838 -0.02622
|
|
111 9D 0 0.34119 0.09820 -0.26834 0.32531 -0.53593
|
|
112 9D+1 0.32807 0.16436 -0.06209 -0.15692 -0.07645
|
|
113 9D-1 -0.28787 -0.37064 0.99428 -0.04789 0.15156
|
|
114 9D+2 -0.15255 -0.04212 -0.28258 -0.04280 -0.66057
|
|
115 9D-2 -0.07413 -0.09842 0.22865 -0.13697 0.08291
|
|
116 4 H 1S 0.06375 -0.05410 0.03129 0.10156 -0.05982
|
|
117 2S -0.82319 -1.88536 1.06260 -5.68891 0.19315
|
|
118 3S -1.03232 -0.01579 1.41851 -5.11628 1.61080
|
|
119 4S 0.02443 0.35115 0.14514 -0.30847 0.04129
|
|
120 5PX -0.02295 0.02169 0.00537 -0.03834 0.03396
|
|
121 5PY 0.02929 0.02405 0.00896 0.08261 -0.01294
|
|
122 5PZ 0.03034 -0.02567 -0.00605 -0.00365 0.02093
|
|
123 6PX -0.16451 -1.02173 0.06392 -2.23935 0.39723
|
|
124 6PY -1.93425 -2.08510 -0.54710 0.48259 -0.26719
|
|
125 6PZ -1.66362 0.01356 0.92345 -0.38857 -0.58948
|
|
126 7PX -0.05836 -0.52871 0.29870 -1.33561 0.72341
|
|
127 7PY -0.51619 -0.86189 -0.69110 0.22509 -0.35497
|
|
128 7PZ -0.73761 0.22390 0.26414 -0.40325 -0.08102
|
|
129 8D 0 0.00703 -0.02152 0.00801 0.03698 -0.01712
|
|
130 8D+1 -0.04266 -0.00734 0.01597 -0.02913 0.01156
|
|
131 8D-1 0.01913 -0.03072 -0.01968 0.02646 0.01626
|
|
132 8D+2 0.02889 -0.09473 0.00539 -0.08356 0.00744
|
|
133 8D-2 -0.04144 -0.09043 0.00155 -0.00469 -0.02186
|
|
134 9D 0 -0.19543 0.20225 -0.07839 -0.06951 -0.30808
|
|
135 9D+1 -0.71305 0.00817 0.33723 -0.08775 -0.05737
|
|
136 9D-1 0.23849 -0.20205 -0.14584 -0.07539 -0.02093
|
|
137 9D+2 -0.42999 -0.21356 -0.32378 -0.42693 0.06250
|
|
138 9D-2 -0.81988 -0.77273 -0.22861 0.08092 -0.22563
|
|
139 5 H 1S -0.09054 -0.06320 0.07377 -0.13258 -0.19023
|
|
140 2S 5.12186 1.71230 -1.12755 1.23388 6.82311
|
|
141 3S 2.34490 -2.04917 -1.34272 1.42671 3.57936
|
|
142 4S 0.05674 -0.01581 -0.12183 0.13006 0.36605
|
|
143 5PX 0.03017 -0.00851 -0.00172 0.03109 0.00655
|
|
144 5PY 0.02381 -0.02340 -0.00492 0.04831 0.11346
|
|
145 5PZ -0.06546 -0.04324 0.03826 -0.04432 -0.05394
|
|
146 6PX 1.21059 -0.21143 0.19767 -0.75491 0.65456
|
|
147 6PY -0.22878 2.15333 -2.79465 0.09417 -0.03081
|
|
148 6PZ -2.14998 -0.19302 0.24788 -0.85653 -2.36661
|
|
149 7PX 0.25544 -0.31233 -0.02790 -0.09578 0.37422
|
|
150 7PY -0.14118 0.03879 -1.38683 -0.05216 -1.05284
|
|
151 7PZ -0.73088 0.70712 0.24592 -0.60646 -0.96964
|
|
152 8D 0 0.10745 0.03935 -0.00127 0.05060 0.08647
|
|
153 8D+1 -0.06630 -0.02007 0.01020 -0.01467 -0.03640
|
|
154 8D-1 -0.04631 -0.10549 0.08152 -0.03963 -0.03601
|
|
155 8D+2 0.02848 -0.03546 0.06941 -0.00158 -0.00743
|
|
156 8D-2 0.03019 0.01296 -0.02371 -0.02838 0.02622
|
|
157 9D 0 0.34119 -0.09820 0.26834 0.32531 0.53593
|
|
158 9D+1 -0.32807 0.16436 -0.06209 0.15692 -0.07645
|
|
159 9D-1 0.28787 -0.37064 0.99428 0.04789 0.15156
|
|
160 9D+2 -0.15255 0.04212 0.28258 -0.04280 0.66057
|
|
161 9D-2 -0.07413 0.09842 -0.22865 -0.13697 -0.08291
|
|
162 6 H 1S 0.06375 0.05410 -0.03129 0.10156 0.05982
|
|
163 2S -0.82319 1.88536 -1.06260 -5.68891 -0.19315
|
|
164 3S -1.03232 0.01579 -1.41851 -5.11628 -1.61080
|
|
165 4S 0.02443 -0.35115 -0.14514 -0.30847 -0.04129
|
|
166 5PX 0.02295 0.02169 0.00537 0.03834 0.03396
|
|
167 5PY -0.02929 0.02405 0.00896 -0.08261 -0.01294
|
|
168 5PZ 0.03034 0.02567 0.00605 -0.00365 -0.02093
|
|
169 6PX 0.16451 -1.02173 0.06392 2.23935 0.39723
|
|
170 6PY 1.93425 -2.08510 -0.54710 -0.48259 -0.26719
|
|
171 6PZ -1.66362 -0.01356 -0.92345 -0.38857 0.58948
|
|
172 7PX 0.05836 -0.52871 0.29870 1.33561 0.72341
|
|
173 7PY 0.51619 -0.86189 -0.69110 -0.22509 -0.35497
|
|
174 7PZ -0.73761 -0.22390 -0.26414 -0.40325 0.08102
|
|
175 8D 0 0.00703 0.02152 -0.00801 0.03698 0.01712
|
|
176 8D+1 0.04266 -0.00734 0.01597 0.02913 0.01156
|
|
177 8D-1 -0.01913 -0.03072 -0.01968 -0.02646 0.01626
|
|
178 8D+2 0.02889 0.09473 -0.00539 -0.08356 -0.00744
|
|
179 8D-2 -0.04144 0.09043 -0.00155 -0.00469 0.02186
|
|
180 9D 0 -0.19543 -0.20225 0.07839 -0.06951 0.30808
|
|
181 9D+1 0.71305 0.00817 0.33723 0.08775 -0.05737
|
|
182 9D-1 -0.23849 -0.20205 -0.14584 0.07539 -0.02093
|
|
183 9D+2 -0.42999 0.21356 0.32378 -0.42693 -0.06250
|
|
184 9D-2 -0.81988 0.77273 0.22861 0.08092 0.22563
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 2.94752 3.50976 3.54219 3.75313 3.76513
|
|
1 1 N 1S 0.03521 0.01963 0.01792 -0.00677 0.01578
|
|
2 2S -1.09765 -0.47877 -0.62714 0.17141 -0.09929
|
|
3 3S -0.82178 -0.27716 -0.37664 0.09705 -0.07917
|
|
4 4S 8.61488 -0.85934 -2.98826 -2.63147 0.49483
|
|
5 5S 1.46394 2.14056 -0.16639 -3.67773 -0.00863
|
|
6 6PX 0.02773 -0.22338 -0.02542 -0.10039 0.15413
|
|
7 6PY 0.01350 0.05564 0.11167 -0.06160 0.64783
|
|
8 6PZ -0.01852 0.05301 0.15532 -0.07454 -0.35044
|
|
9 7PX -0.57117 0.91894 -0.05708 0.44028 0.17610
|
|
10 7PY 1.62405 -0.29987 -0.19268 0.20001 -1.04539
|
|
11 7PZ 0.30815 0.11242 -0.74427 0.48717 0.82867
|
|
12 8PX -4.78871 1.59772 -0.51929 1.55544 3.10771
|
|
13 8PY 2.68447 -1.57954 -0.97051 2.61291 0.01874
|
|
14 8PZ 1.55323 0.75396 -1.06435 4.49467 1.35984
|
|
15 9PX -0.51341 0.02946 -0.14920 0.33190 0.23085
|
|
16 9PY 0.34393 -0.68836 -0.16271 0.89041 0.06531
|
|
17 9PZ 0.12475 0.20277 -0.03651 0.51165 0.15261
|
|
18 10D 0 -0.04093 -0.01988 0.00696 -0.06100 -0.03214
|
|
19 10D+1 0.00904 0.05701 0.05874 -0.05739 -0.01033
|
|
20 10D-1 0.01882 -0.01332 0.03119 -0.09448 -0.00019
|
|
21 10D+2 -0.05659 0.03505 0.01031 0.02426 0.00331
|
|
22 10D-2 -0.02464 -0.02258 0.02379 -0.03135 -0.01930
|
|
23 11D 0 -0.37722 0.17528 -0.16049 0.17010 0.18213
|
|
24 11D+1 0.24503 0.11169 0.00112 -0.07269 0.07892
|
|
25 11D-1 0.28059 0.18410 -0.29221 -0.39033 0.11649
|
|
26 11D+2 -0.04060 -0.19910 0.07170 -0.13872 0.16191
|
|
27 11D-2 -0.84153 0.29966 -0.21668 0.19642 -0.01913
|
|
28 12D 0 -0.25592 0.53975 -0.45280 1.41397 0.60153
|
|
29 12D+1 0.35985 0.23599 0.26822 -0.10704 0.12229
|
|
30 12D-1 0.39326 -0.03654 0.01999 -1.00008 0.12746
|
|
31 12D+2 0.35322 -0.73983 -0.12131 0.04176 0.11959
|
|
32 12D-2 0.29751 0.40035 0.48842 0.04092 -1.00444
|
|
33 13F 0 0.07630 -0.05608 -0.08355 0.12337 -0.02289
|
|
34 13F+1 0.09066 -0.12818 -0.07919 0.05088 -0.01576
|
|
35 13F-1 0.01340 0.03232 -0.13341 0.14634 0.02507
|
|
36 13F+2 -0.05374 0.04933 0.10383 0.01986 0.02520
|
|
37 13F-2 0.03495 -0.04209 -0.06569 0.04329 -0.00503
|
|
38 13F+3 -0.04655 0.07761 0.03097 0.01055 0.03561
|
|
39 13F-3 0.00853 -0.10659 -0.03685 -0.03708 -0.13803
|
|
40 14F 0 -0.03197 0.37175 0.27475 -0.74570 0.12149
|
|
41 14F+1 0.20258 0.17518 0.37752 -0.09011 0.23772
|
|
42 14F-1 0.58562 0.06249 0.31241 -0.46607 -0.13678
|
|
43 14F+2 -0.06600 -0.20322 -0.04984 -0.19923 0.09381
|
|
44 14F-2 0.61496 0.20160 0.36415 -0.09546 -0.07005
|
|
45 14F+3 0.12349 -0.28607 -0.26926 -0.00852 -0.35794
|
|
46 14F-3 1.21055 0.07831 0.25507 0.24561 0.13360
|
|
47 2 N 1S 0.03521 -0.01963 0.01792 0.00677 0.01578
|
|
48 2S -1.09765 0.47877 -0.62714 -0.17141 -0.09929
|
|
49 3S -0.82178 0.27716 -0.37664 -0.09705 -0.07917
|
|
50 4S 8.61488 0.85934 -2.98826 2.63147 0.49483
|
|
51 5S 1.46394 -2.14056 -0.16639 3.67773 -0.00863
|
|
52 6PX -0.02773 -0.22338 0.02542 -0.10039 -0.15413
|
|
53 6PY -0.01350 0.05564 -0.11167 -0.06160 -0.64783
|
|
54 6PZ -0.01852 -0.05301 0.15532 0.07454 -0.35044
|
|
55 7PX 0.57117 0.91894 0.05708 0.44028 -0.17610
|
|
56 7PY -1.62405 -0.29987 0.19268 0.20001 1.04539
|
|
57 7PZ 0.30815 -0.11242 -0.74427 -0.48717 0.82867
|
|
58 8PX 4.78871 1.59772 0.51929 1.55544 -3.10771
|
|
59 8PY -2.68447 -1.57954 0.97051 2.61291 -0.01874
|
|
60 8PZ 1.55323 -0.75396 -1.06435 -4.49467 1.35984
|
|
61 9PX 0.51341 0.02946 0.14920 0.33190 -0.23085
|
|
62 9PY -0.34393 -0.68836 0.16271 0.89041 -0.06531
|
|
63 9PZ 0.12475 -0.20277 -0.03651 -0.51165 0.15261
|
|
64 10D 0 -0.04093 0.01988 0.00696 0.06100 -0.03214
|
|
65 10D+1 -0.00904 0.05701 -0.05874 -0.05739 0.01033
|
|
66 10D-1 -0.01882 -0.01332 -0.03119 -0.09448 0.00019
|
|
67 10D+2 -0.05659 -0.03505 0.01031 -0.02426 0.00331
|
|
68 10D-2 -0.02464 0.02258 0.02379 0.03135 -0.01930
|
|
69 11D 0 -0.37722 -0.17528 -0.16049 -0.17010 0.18213
|
|
70 11D+1 -0.24503 0.11169 -0.00112 -0.07269 -0.07892
|
|
71 11D-1 -0.28059 0.18410 0.29221 -0.39033 -0.11649
|
|
72 11D+2 -0.04060 0.19910 0.07170 0.13872 0.16191
|
|
73 11D-2 -0.84153 -0.29966 -0.21668 -0.19642 -0.01913
|
|
74 12D 0 -0.25592 -0.53975 -0.45280 -1.41397 0.60153
|
|
75 12D+1 -0.35985 0.23599 -0.26822 -0.10704 -0.12229
|
|
76 12D-1 -0.39326 -0.03654 -0.01999 -1.00008 -0.12746
|
|
77 12D+2 0.35322 0.73983 -0.12131 -0.04176 0.11959
|
|
78 12D-2 0.29751 -0.40035 0.48842 -0.04092 -1.00444
|
|
79 13F 0 0.07630 0.05608 -0.08355 -0.12337 -0.02289
|
|
80 13F+1 -0.09066 -0.12818 0.07919 0.05088 0.01576
|
|
81 13F-1 -0.01340 0.03232 0.13341 0.14634 -0.02507
|
|
82 13F+2 -0.05374 -0.04933 0.10383 -0.01986 0.02520
|
|
83 13F-2 0.03495 0.04209 -0.06569 -0.04329 -0.00503
|
|
84 13F+3 0.04655 0.07761 -0.03097 0.01055 -0.03561
|
|
85 13F-3 -0.00853 -0.10659 0.03685 -0.03708 0.13803
|
|
86 14F 0 -0.03197 -0.37175 0.27475 0.74570 0.12149
|
|
87 14F+1 -0.20258 0.17518 -0.37752 -0.09011 -0.23772
|
|
88 14F-1 -0.58562 0.06249 -0.31241 -0.46607 0.13678
|
|
89 14F+2 -0.06600 0.20322 -0.04984 0.19923 0.09381
|
|
90 14F-2 0.61496 -0.20160 0.36415 0.09546 -0.07005
|
|
91 14F+3 -0.12349 -0.28607 0.26926 -0.00852 0.35794
|
|
92 14F-3 -1.21055 0.07831 -0.25507 0.24561 -0.13360
|
|
93 3 H 1S 0.22103 -0.15890 -0.96632 1.03960 0.27439
|
|
94 2S -3.72394 -0.76176 2.99683 -3.20554 -1.88497
|
|
95 3S -1.00319 -0.34690 0.63340 0.07466 -0.37281
|
|
96 4S -0.05063 0.17183 0.06963 -0.33743 -0.07283
|
|
97 5PX 0.02278 0.01480 0.02916 0.04956 0.06353
|
|
98 5PY 0.10309 0.01124 -0.10916 0.04764 0.01887
|
|
99 5PZ 0.10693 -0.01197 -0.22952 0.37259 0.08195
|
|
100 6PX 0.21224 -0.19173 -0.67005 -0.21079 -0.26475
|
|
101 6PY -0.24109 0.12703 -0.36505 0.07178 0.62315
|
|
102 6PZ 0.85665 0.07658 -1.03156 0.41041 0.19711
|
|
103 7PX 0.00541 -0.15408 -0.19100 -0.31874 -0.07449
|
|
104 7PY -0.26635 -0.07291 -0.13576 0.01605 0.19144
|
|
105 7PZ -0.04193 -0.14269 -0.31695 -0.18774 -0.12160
|
|
106 8D 0 -0.11755 -0.01157 0.00070 0.07347 -0.06795
|
|
107 8D+1 -0.02798 -0.09992 -0.10949 0.07225 0.03294
|
|
108 8D-1 -0.11789 0.02557 -0.02818 0.08643 0.10447
|
|
109 8D+2 0.00003 0.00406 0.07898 -0.06008 -0.00058
|
|
110 8D-2 -0.01618 -0.01873 -0.05464 -0.08824 -0.06923
|
|
111 9D 0 0.19603 -0.04817 0.22043 -0.15488 0.09843
|
|
112 9D+1 0.24818 0.05822 0.22754 0.23480 0.02734
|
|
113 9D-1 0.27859 0.05606 0.01629 0.06383 -0.18057
|
|
114 9D+2 -0.21780 0.12841 0.00033 -0.11632 0.10406
|
|
115 9D-2 -0.01471 0.03646 -0.10530 0.12695 0.02273
|
|
116 4 H 1S 0.22404 -1.02721 -0.36677 -0.21385 -0.57350
|
|
117 2S -6.26631 3.73688 -0.18242 1.87495 2.09781
|
|
118 3S -1.99696 0.91431 0.66517 0.44674 0.03367
|
|
119 4S -0.08188 0.10116 0.01091 0.13018 0.08687
|
|
120 5PX -0.11979 0.28954 0.04780 0.11402 0.09506
|
|
121 5PY 0.11188 -0.11243 -0.01518 0.01897 -0.09979
|
|
122 5PZ -0.02100 -0.04372 0.03286 0.06776 0.06619
|
|
123 6PX -1.55864 1.12855 0.04508 0.30783 0.71145
|
|
124 6PY -0.95327 -0.06461 0.12355 -0.45583 0.07571
|
|
125 6PZ -0.58386 0.65244 0.20641 -0.51635 -0.24196
|
|
126 7PX -0.08530 0.42343 0.42629 -0.28204 -0.00448
|
|
127 7PY -0.63536 0.15415 -0.06198 -0.01535 0.13595
|
|
128 7PZ -0.29563 0.17283 0.24695 -0.35621 -0.20370
|
|
129 8D 0 0.05865 0.04684 0.01558 0.02357 0.05685
|
|
130 8D+1 -0.03803 -0.08744 -0.11339 0.08598 0.06351
|
|
131 8D-1 0.00884 -0.02779 -0.01211 -0.09223 -0.09949
|
|
132 8D+2 -0.15202 -0.01156 -0.05006 0.00133 0.01884
|
|
133 8D-2 0.12563 0.00423 -0.01244 0.05817 0.01205
|
|
134 9D 0 -0.43027 -0.05607 0.03642 -0.18356 -0.08698
|
|
135 9D+1 0.09726 0.16940 0.04742 -0.19118 -0.21219
|
|
136 9D-1 -0.00428 0.09485 -0.06051 -0.02235 0.10067
|
|
137 9D+2 -0.28984 0.26051 -0.00563 -0.04363 0.31953
|
|
138 9D-2 -0.68819 -0.06698 -0.07470 0.00116 0.30898
|
|
139 5 H 1S 0.22103 0.15890 -0.96632 -1.03960 0.27439
|
|
140 2S -3.72394 0.76176 2.99683 3.20554 -1.88497
|
|
141 3S -1.00319 0.34690 0.63340 -0.07466 -0.37281
|
|
142 4S -0.05063 -0.17183 0.06963 0.33743 -0.07283
|
|
143 5PX -0.02278 0.01480 -0.02916 0.04956 -0.06353
|
|
144 5PY -0.10309 0.01124 0.10916 0.04764 -0.01887
|
|
145 5PZ 0.10693 0.01197 -0.22952 -0.37259 0.08195
|
|
146 6PX -0.21224 -0.19173 0.67005 -0.21079 0.26475
|
|
147 6PY 0.24109 0.12703 0.36505 0.07178 -0.62315
|
|
148 6PZ 0.85665 -0.07658 -1.03156 -0.41041 0.19711
|
|
149 7PX -0.00541 -0.15408 0.19100 -0.31874 0.07449
|
|
150 7PY 0.26635 -0.07291 0.13576 0.01605 -0.19144
|
|
151 7PZ -0.04193 0.14269 -0.31695 0.18774 -0.12160
|
|
152 8D 0 -0.11755 0.01157 0.00070 -0.07347 -0.06795
|
|
153 8D+1 0.02798 -0.09992 0.10949 0.07225 -0.03294
|
|
154 8D-1 0.11789 0.02557 0.02818 0.08643 -0.10447
|
|
155 8D+2 0.00003 -0.00406 0.07898 0.06008 -0.00058
|
|
156 8D-2 -0.01618 0.01873 -0.05464 0.08824 -0.06923
|
|
157 9D 0 0.19603 0.04817 0.22043 0.15488 0.09843
|
|
158 9D+1 -0.24818 0.05822 -0.22754 0.23480 -0.02734
|
|
159 9D-1 -0.27859 0.05606 -0.01629 0.06383 0.18057
|
|
160 9D+2 -0.21780 -0.12841 0.00033 0.11632 0.10406
|
|
161 9D-2 -0.01471 -0.03646 -0.10530 -0.12695 0.02273
|
|
162 6 H 1S 0.22404 1.02721 -0.36677 0.21385 -0.57350
|
|
163 2S -6.26631 -3.73688 -0.18242 -1.87495 2.09781
|
|
164 3S -1.99696 -0.91431 0.66517 -0.44674 0.03367
|
|
165 4S -0.08188 -0.10116 0.01091 -0.13018 0.08687
|
|
166 5PX 0.11979 0.28954 -0.04780 0.11402 -0.09506
|
|
167 5PY -0.11188 -0.11243 0.01518 0.01897 0.09979
|
|
168 5PZ -0.02100 0.04372 0.03286 -0.06776 0.06619
|
|
169 6PX 1.55864 1.12855 -0.04508 0.30783 -0.71145
|
|
170 6PY 0.95327 -0.06461 -0.12355 -0.45583 -0.07571
|
|
171 6PZ -0.58386 -0.65244 0.20641 0.51635 -0.24196
|
|
172 7PX 0.08530 0.42343 -0.42629 -0.28204 0.00448
|
|
173 7PY 0.63536 0.15415 0.06198 -0.01535 -0.13595
|
|
174 7PZ -0.29563 -0.17283 0.24695 0.35621 -0.20370
|
|
175 8D 0 0.05865 -0.04684 0.01558 -0.02357 0.05685
|
|
176 8D+1 0.03803 -0.08744 0.11339 0.08598 -0.06351
|
|
177 8D-1 -0.00884 -0.02779 0.01211 -0.09223 0.09949
|
|
178 8D+2 -0.15202 0.01156 -0.05006 -0.00133 0.01884
|
|
179 8D-2 0.12563 -0.00423 -0.01244 -0.05817 0.01205
|
|
180 9D 0 -0.43027 0.05607 0.03642 0.18356 -0.08698
|
|
181 9D+1 -0.09726 0.16940 -0.04742 -0.19118 0.21219
|
|
182 9D-1 0.00428 0.09485 0.06051 -0.02235 -0.10067
|
|
183 9D+2 -0.28984 -0.26051 -0.00563 0.04363 0.31953
|
|
184 9D-2 -0.68819 0.06698 -0.07470 -0.00116 0.30898
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 3.82453 4.00069 4.06554 4.11114 4.12879
|
|
1 1 N 1S -0.02004 -0.00432 -0.02210 -0.00226 -0.03714
|
|
2 2S -0.02439 0.00717 0.02660 0.09098 0.26633
|
|
3 3S 0.04436 0.02444 -0.00403 0.02685 0.21148
|
|
4 4S -0.91337 -0.72218 9.53411 4.05574 7.39602
|
|
5 5S 0.40465 0.14096 5.02149 3.52609 2.26245
|
|
6 6PX -0.14462 0.01825 0.24878 0.06743 0.40957
|
|
7 6PY -0.45684 -0.02587 0.08446 0.13049 -0.24954
|
|
8 6PZ 0.03969 -0.05440 -0.34994 -0.15150 -0.39456
|
|
9 7PX 0.53216 -0.03445 -0.56742 -0.14676 -1.20221
|
|
10 7PY 0.83218 0.00989 -0.04428 -0.17879 1.18223
|
|
11 7PZ 0.31718 0.05342 0.88578 0.44012 1.21811
|
|
12 8PX 3.84327 2.33335 -0.68181 -0.13821 -1.12485
|
|
13 8PY -0.22497 -0.36038 -2.41024 0.12410 0.84862
|
|
14 8PZ 1.36266 0.35015 -0.25499 0.98597 0.48725
|
|
15 9PX 0.18714 0.15764 0.05563 -0.03359 -0.30699
|
|
16 9PY 0.12941 -0.01574 -0.96235 -0.67784 0.07548
|
|
17 9PZ 0.17866 0.08081 -0.02977 0.22033 -0.01344
|
|
18 10D 0 -0.02643 0.00625 0.03654 -0.01998 0.01750
|
|
19 10D+1 0.05601 0.02277 0.03087 -0.06318 0.06441
|
|
20 10D-1 -0.00548 -0.05482 0.02955 0.03690 0.07065
|
|
21 10D+2 0.08439 0.02650 -0.00406 0.00011 0.02708
|
|
22 10D-2 -0.09528 -0.07036 -0.00664 -0.04289 0.01104
|
|
23 11D 0 0.00165 0.00086 -0.10066 0.04996 0.05402
|
|
24 11D+1 -0.08639 -0.02584 0.27854 0.21100 0.30260
|
|
25 11D-1 0.37480 0.13998 0.40313 0.15602 0.19492
|
|
26 11D+2 -0.21983 -0.03057 -0.07940 -0.04182 0.11902
|
|
27 11D-2 -0.11762 -0.06291 -0.15903 -0.09708 -0.26200
|
|
28 12D 0 0.15793 0.00546 -0.26946 -0.08568 -0.48094
|
|
29 12D+1 0.07435 -0.09716 0.20912 -0.20369 0.18187
|
|
30 12D-1 -0.01828 -0.03121 0.52451 0.62978 0.38524
|
|
31 12D+2 -1.14106 -0.37146 -0.66587 -0.65632 0.05601
|
|
32 12D-2 -0.83397 -0.80494 -0.39991 0.24961 -0.59754
|
|
33 13F 0 -0.05569 0.08688 -0.04971 0.03290 -0.08732
|
|
34 13F+1 -0.03162 -0.06909 0.04188 0.01345 0.07464
|
|
35 13F-1 0.12520 -0.03965 0.00107 -0.00378 0.08613
|
|
36 13F+2 -0.00068 0.01626 -0.01210 -0.05370 -0.12586
|
|
37 13F-2 -0.01900 -0.00088 -0.00130 0.02229 0.05252
|
|
38 13F+3 0.08434 0.08278 0.03465 -0.11372 -0.04366
|
|
39 13F-3 -0.08064 -0.00120 0.01464 -0.05646 0.07230
|
|
40 14F 0 -0.10125 -0.21781 0.37177 -0.17617 0.21071
|
|
41 14F+1 0.16863 0.20533 0.13094 0.04495 0.03594
|
|
42 14F-1 -0.10297 0.01321 -0.01682 0.19125 0.12676
|
|
43 14F+2 -0.08218 -0.02568 0.09608 -0.01355 0.02063
|
|
44 14F-2 0.15724 -0.02233 0.06980 -0.11177 0.03600
|
|
45 14F+3 -0.41512 -0.28084 -0.03367 0.15207 -0.00261
|
|
46 14F-3 0.17565 -0.00956 0.35504 0.22932 0.18449
|
|
47 2 N 1S -0.02004 -0.00432 0.02210 0.00226 -0.03714
|
|
48 2S -0.02439 0.00717 -0.02660 -0.09098 0.26633
|
|
49 3S 0.04436 0.02444 0.00403 -0.02685 0.21148
|
|
50 4S -0.91337 -0.72218 -9.53411 -4.05574 7.39602
|
|
51 5S 0.40465 0.14096 -5.02149 -3.52609 2.26245
|
|
52 6PX 0.14462 -0.01825 0.24878 0.06743 -0.40957
|
|
53 6PY 0.45684 0.02587 0.08446 0.13049 0.24954
|
|
54 6PZ 0.03969 -0.05440 0.34994 0.15150 -0.39456
|
|
55 7PX -0.53216 0.03445 -0.56742 -0.14676 1.20221
|
|
56 7PY -0.83218 -0.00989 -0.04428 -0.17879 -1.18223
|
|
57 7PZ 0.31718 0.05342 -0.88578 -0.44012 1.21811
|
|
58 8PX -3.84327 -2.33335 -0.68181 -0.13821 1.12485
|
|
59 8PY 0.22497 0.36038 -2.41024 0.12410 -0.84862
|
|
60 8PZ 1.36266 0.35015 0.25499 -0.98597 0.48725
|
|
61 9PX -0.18714 -0.15764 0.05563 -0.03359 0.30699
|
|
62 9PY -0.12941 0.01574 -0.96235 -0.67784 -0.07548
|
|
63 9PZ 0.17866 0.08081 0.02977 -0.22033 -0.01344
|
|
64 10D 0 -0.02643 0.00625 -0.03654 0.01998 0.01750
|
|
65 10D+1 -0.05601 -0.02277 0.03087 -0.06318 -0.06441
|
|
66 10D-1 0.00548 0.05482 0.02955 0.03690 -0.07065
|
|
67 10D+2 0.08439 0.02650 0.00406 -0.00011 0.02708
|
|
68 10D-2 -0.09528 -0.07036 0.00664 0.04289 0.01104
|
|
69 11D 0 0.00165 0.00086 0.10066 -0.04996 0.05402
|
|
70 11D+1 0.08639 0.02584 0.27854 0.21100 -0.30260
|
|
71 11D-1 -0.37480 -0.13998 0.40313 0.15602 -0.19492
|
|
72 11D+2 -0.21983 -0.03057 0.07940 0.04182 0.11902
|
|
73 11D-2 -0.11762 -0.06291 0.15903 0.09708 -0.26200
|
|
74 12D 0 0.15793 0.00546 0.26946 0.08568 -0.48094
|
|
75 12D+1 -0.07435 0.09716 0.20912 -0.20369 -0.18187
|
|
76 12D-1 0.01828 0.03121 0.52451 0.62978 -0.38524
|
|
77 12D+2 -1.14106 -0.37146 0.66587 0.65632 0.05601
|
|
78 12D-2 -0.83397 -0.80494 0.39991 -0.24961 -0.59754
|
|
79 13F 0 -0.05569 0.08688 0.04971 -0.03290 -0.08732
|
|
80 13F+1 0.03162 0.06909 0.04188 0.01345 -0.07464
|
|
81 13F-1 -0.12520 0.03965 0.00107 -0.00378 -0.08613
|
|
82 13F+2 -0.00068 0.01626 0.01210 0.05370 -0.12586
|
|
83 13F-2 -0.01900 -0.00088 0.00130 -0.02229 0.05252
|
|
84 13F+3 -0.08434 -0.08278 0.03465 -0.11372 0.04366
|
|
85 13F-3 0.08064 0.00120 0.01464 -0.05646 -0.07230
|
|
86 14F 0 -0.10125 -0.21781 -0.37177 0.17617 0.21071
|
|
87 14F+1 -0.16863 -0.20533 0.13094 0.04495 -0.03594
|
|
88 14F-1 0.10297 -0.01321 -0.01682 0.19125 -0.12676
|
|
89 14F+2 -0.08218 -0.02568 -0.09608 0.01355 0.02063
|
|
90 14F-2 0.15724 -0.02233 -0.06980 0.11177 0.03600
|
|
91 14F+3 0.41512 0.28084 -0.03367 0.15207 0.00261
|
|
92 14F-3 -0.17565 0.00956 0.35504 0.22932 -0.18449
|
|
93 3 H 1S 0.28938 0.05316 -0.10511 0.04144 -0.04829
|
|
94 2S -2.05383 -0.32446 -1.73180 -1.46758 -2.59837
|
|
95 3S -0.70787 0.56120 -2.11895 -2.82862 -2.03317
|
|
96 4S -0.11197 -0.01663 -0.01563 0.00647 -0.06749
|
|
97 5PX 0.02832 -0.06571 0.02965 -0.15026 -0.01100
|
|
98 5PY 0.13650 -0.20373 0.01837 0.11926 0.26254
|
|
99 5PZ 0.02748 0.17808 -0.12884 -0.01688 -0.35389
|
|
100 6PX -0.28760 -0.18643 0.13020 0.34900 0.53031
|
|
101 6PY 0.01097 0.18073 0.55125 -0.10514 0.20102
|
|
102 6PZ 0.76645 -0.07266 0.93502 0.59982 1.69072
|
|
103 7PX -0.19135 -0.14698 0.06150 0.35353 0.32978
|
|
104 7PY -0.11192 -0.00276 0.46536 0.30943 -0.01199
|
|
105 7PZ 0.08239 -0.28311 0.47171 0.54848 0.58835
|
|
106 8D 0 -0.03443 0.05004 -0.17968 -0.02753 -0.24792
|
|
107 8D+1 -0.10180 -0.23982 0.17952 -0.01772 -0.05146
|
|
108 8D-1 0.02289 0.06293 -0.07450 -0.22926 -0.06933
|
|
109 8D+2 -0.15468 0.14378 -0.36131 -0.27609 0.23600
|
|
110 8D-2 -0.14271 0.41520 -0.29963 0.46121 -0.02974
|
|
111 9D 0 -0.27070 0.05634 -0.02209 0.08990 -0.14411
|
|
112 9D+1 0.04660 0.13994 -0.11766 0.02609 -0.18031
|
|
113 9D-1 0.30430 -0.04436 -0.12813 0.18384 -0.09453
|
|
114 9D+2 0.22748 -0.03893 0.35068 0.26021 -0.19970
|
|
115 9D-2 0.12099 -0.18059 0.15562 -0.20380 -0.03003
|
|
116 4 H 1S -0.72382 -0.31907 -0.10618 -0.06182 0.10011
|
|
117 2S 2.79213 1.31353 -1.92793 -0.40927 -3.31304
|
|
118 3S 0.61390 -0.62127 -1.06614 -0.23709 -3.21897
|
|
119 4S 0.04438 -0.00895 0.07423 0.02216 -0.23333
|
|
120 5PX 0.31492 0.23461 0.02398 0.01574 0.07432
|
|
121 5PY -0.04371 0.14616 0.08145 -0.05546 -0.06288
|
|
122 5PZ 0.10480 -0.08287 0.03870 0.11976 0.02263
|
|
123 6PX 0.25100 -0.04111 -0.69678 -0.32125 -1.47901
|
|
124 6PY -0.29697 -0.13301 -0.04160 0.07954 0.37476
|
|
125 6PZ -0.21213 -0.14838 -0.23214 -0.37257 -0.28958
|
|
126 7PX -0.06370 -0.29824 -0.27952 0.05088 -0.60018
|
|
127 7PY -0.49453 -0.03935 -0.08812 0.23442 0.39324
|
|
128 7PZ -0.17739 -0.29389 -0.11451 -0.12347 -0.03294
|
|
129 8D 0 0.12563 -0.19964 0.33633 -0.23954 -0.10334
|
|
130 8D+1 -0.11555 0.13426 -0.11109 0.03481 -0.03761
|
|
131 8D-1 -0.07211 0.29296 -0.28977 -0.33413 0.00598
|
|
132 8D+2 0.07894 -0.17395 0.09336 -0.26203 -0.31624
|
|
133 8D-2 0.14305 0.16456 -0.04635 0.13367 0.07662
|
|
134 9D 0 -0.04018 0.24516 -0.22097 0.17834 0.30821
|
|
135 9D+1 -0.13625 -0.19719 -0.07883 -0.02701 -0.05966
|
|
136 9D-1 0.11699 -0.11848 0.18046 0.04830 -0.02182
|
|
137 9D+2 -0.05732 0.09071 -0.05307 0.28771 0.14297
|
|
138 9D-2 -0.04961 -0.02072 -0.00344 -0.02477 0.01585
|
|
139 5 H 1S 0.28938 0.05316 0.10511 -0.04144 -0.04829
|
|
140 2S -2.05383 -0.32446 1.73180 1.46758 -2.59837
|
|
141 3S -0.70787 0.56120 2.11895 2.82862 -2.03317
|
|
142 4S -0.11197 -0.01663 0.01563 -0.00647 -0.06749
|
|
143 5PX -0.02832 0.06571 0.02965 -0.15026 0.01100
|
|
144 5PY -0.13650 0.20373 0.01837 0.11926 -0.26254
|
|
145 5PZ 0.02748 0.17808 0.12884 0.01688 -0.35389
|
|
146 6PX 0.28760 0.18643 0.13020 0.34900 -0.53031
|
|
147 6PY -0.01097 -0.18073 0.55125 -0.10514 -0.20102
|
|
148 6PZ 0.76645 -0.07266 -0.93502 -0.59982 1.69072
|
|
149 7PX 0.19135 0.14698 0.06150 0.35353 -0.32978
|
|
150 7PY 0.11192 0.00276 0.46536 0.30943 0.01199
|
|
151 7PZ 0.08239 -0.28311 -0.47171 -0.54848 0.58835
|
|
152 8D 0 -0.03443 0.05004 0.17968 0.02753 -0.24792
|
|
153 8D+1 0.10180 0.23982 0.17952 -0.01772 0.05146
|
|
154 8D-1 -0.02289 -0.06293 -0.07450 -0.22926 0.06933
|
|
155 8D+2 -0.15468 0.14378 0.36131 0.27609 0.23600
|
|
156 8D-2 -0.14271 0.41520 0.29963 -0.46121 -0.02974
|
|
157 9D 0 -0.27070 0.05634 0.02209 -0.08990 -0.14411
|
|
158 9D+1 -0.04660 -0.13994 -0.11766 0.02609 0.18031
|
|
159 9D-1 -0.30430 0.04436 -0.12813 0.18384 0.09453
|
|
160 9D+2 0.22748 -0.03893 -0.35068 -0.26021 -0.19970
|
|
161 9D-2 0.12099 -0.18059 -0.15562 0.20380 -0.03003
|
|
162 6 H 1S -0.72382 -0.31907 0.10618 0.06182 0.10011
|
|
163 2S 2.79213 1.31353 1.92793 0.40927 -3.31304
|
|
164 3S 0.61390 -0.62127 1.06614 0.23709 -3.21897
|
|
165 4S 0.04438 -0.00895 -0.07423 -0.02216 -0.23333
|
|
166 5PX -0.31492 -0.23461 0.02398 0.01574 -0.07432
|
|
167 5PY 0.04371 -0.14616 0.08145 -0.05546 0.06288
|
|
168 5PZ 0.10480 -0.08287 -0.03870 -0.11976 0.02263
|
|
169 6PX -0.25100 0.04111 -0.69678 -0.32125 1.47901
|
|
170 6PY 0.29697 0.13301 -0.04160 0.07954 -0.37476
|
|
171 6PZ -0.21213 -0.14838 0.23214 0.37257 -0.28958
|
|
172 7PX 0.06370 0.29824 -0.27952 0.05088 0.60018
|
|
173 7PY 0.49453 0.03935 -0.08812 0.23442 -0.39324
|
|
174 7PZ -0.17739 -0.29389 0.11451 0.12347 -0.03294
|
|
175 8D 0 0.12563 -0.19964 -0.33633 0.23954 -0.10334
|
|
176 8D+1 0.11555 -0.13426 -0.11109 0.03481 0.03761
|
|
177 8D-1 0.07211 -0.29296 -0.28977 -0.33413 -0.00598
|
|
178 8D+2 0.07894 -0.17395 -0.09336 0.26203 -0.31624
|
|
179 8D-2 0.14305 0.16456 0.04635 -0.13367 0.07662
|
|
180 9D 0 -0.04018 0.24516 0.22097 -0.17834 0.30821
|
|
181 9D+1 0.13625 0.19719 -0.07883 -0.02701 0.05966
|
|
182 9D-1 -0.11699 0.11848 0.18046 0.04830 0.02182
|
|
183 9D+2 -0.05732 0.09071 0.05307 -0.28771 0.14297
|
|
184 9D-2 -0.04961 -0.02072 0.00344 0.02477 0.01585
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 4.16788 4.18238 4.24469 4.25307 4.26839
|
|
1 1 N 1S 0.00368 -0.01410 -0.01151 -0.01190 0.00138
|
|
2 2S -0.06846 0.05101 0.07319 0.10615 -0.26044
|
|
3 3S -0.02932 -0.02197 0.03478 0.07847 -0.17792
|
|
4 4S 0.14468 10.27417 4.49409 2.04892 -1.36386
|
|
5 5S -0.32403 5.31807 0.81126 0.51259 -1.31753
|
|
6 6PX -0.11114 0.37025 0.34942 -0.08621 -0.17816
|
|
7 6PY 0.11889 0.10857 -0.07350 -0.10021 0.19475
|
|
8 6PZ 0.02239 -0.19345 0.05653 -0.26843 0.05931
|
|
9 7PX 0.41166 -1.23262 -1.22870 0.12210 0.75453
|
|
10 7PY -0.66030 -0.14359 0.35615 0.49285 -0.71686
|
|
11 7PZ -0.06390 0.23049 -0.26109 0.73820 -0.27241
|
|
12 8PX 0.04121 -0.17771 -2.63010 0.61567 -0.48501
|
|
13 8PY 1.12402 -3.02225 -0.38139 0.25680 -1.98855
|
|
14 8PZ 0.73229 0.43747 -0.17550 1.74669 -2.07009
|
|
15 9PX 0.39462 -0.02116 -0.40084 0.29816 -0.05494
|
|
16 9PY 0.09644 -1.06186 -0.01733 0.04234 -0.12748
|
|
17 9PZ 0.06156 0.01947 -0.35144 0.32845 -0.46762
|
|
18 10D 0 -0.08054 -0.06727 -0.00326 0.00748 0.02984
|
|
19 10D+1 0.02168 0.05040 0.01122 0.00345 -0.04548
|
|
20 10D-1 -0.02446 -0.05712 -0.04013 0.04525 0.00255
|
|
21 10D+2 -0.04835 0.07310 0.02918 -0.01465 -0.06329
|
|
22 10D-2 0.02588 -0.04359 -0.04693 0.06253 0.01314
|
|
23 11D 0 0.18335 -0.27223 -0.28759 0.29880 -0.12119
|
|
24 11D+1 -0.11445 0.24144 0.08897 0.17440 0.18844
|
|
25 11D-1 -0.02245 0.22336 -0.15862 -0.00697 0.01406
|
|
26 11D+2 0.02655 -0.21731 0.17834 -0.14999 -0.16919
|
|
27 11D-2 0.19279 -0.09369 -0.15802 -0.03301 0.12646
|
|
28 12D 0 0.53268 -0.18166 -0.34409 0.18619 -0.51933
|
|
29 12D+1 0.50348 0.29285 0.08631 0.09159 0.03032
|
|
30 12D-1 0.51620 0.89500 -0.90258 0.28443 -0.22905
|
|
31 12D+2 0.69821 -0.70207 0.25148 -0.29473 -0.17014
|
|
32 12D-2 1.03881 0.32076 -0.56069 0.37863 -0.24353
|
|
33 13F 0 -0.19228 0.10324 0.12123 -0.03319 0.02760
|
|
34 13F+1 -0.09586 -0.02272 -0.11950 0.15464 -0.07072
|
|
35 13F-1 0.06335 -0.02873 0.09211 -0.10462 -0.05999
|
|
36 13F+2 -0.09834 -0.09301 -0.07277 0.10552 -0.06333
|
|
37 13F-2 -0.01663 -0.02113 0.01902 0.04379 -0.11734
|
|
38 13F+3 -0.00329 0.00988 0.06870 -0.04507 -0.05046
|
|
39 13F-3 0.05132 0.02310 0.05864 0.16640 -0.16032
|
|
40 14F 0 0.26243 -0.02329 -0.20278 0.12442 0.05338
|
|
41 14F+1 0.40021 0.13849 0.12246 -0.11522 -0.03163
|
|
42 14F-1 -0.15024 0.51454 -0.14425 0.17241 -0.03917
|
|
43 14F+2 0.11592 0.14854 -0.28771 -0.01595 0.35446
|
|
44 14F-2 0.24695 0.17748 -0.07927 -0.05162 0.28318
|
|
45 14F+3 0.03984 -0.09049 -0.15766 0.29091 -0.05434
|
|
46 14F-3 -0.27196 -0.02639 -0.09212 -0.04082 0.58015
|
|
47 2 N 1S 0.00368 0.01410 0.01151 -0.01190 -0.00138
|
|
48 2S -0.06846 -0.05101 -0.07319 0.10615 0.26044
|
|
49 3S -0.02932 0.02197 -0.03478 0.07847 0.17792
|
|
50 4S 0.14468 -10.27417 -4.49409 2.04892 1.36386
|
|
51 5S -0.32403 -5.31807 -0.81126 0.51259 1.31753
|
|
52 6PX 0.11114 0.37025 0.34942 0.08621 -0.17816
|
|
53 6PY -0.11889 0.10857 -0.07350 0.10021 0.19475
|
|
54 6PZ 0.02239 0.19345 -0.05653 -0.26843 -0.05931
|
|
55 7PX -0.41166 -1.23262 -1.22870 -0.12210 0.75453
|
|
56 7PY 0.66030 -0.14359 0.35615 -0.49285 -0.71686
|
|
57 7PZ -0.06390 -0.23049 0.26109 0.73820 0.27241
|
|
58 8PX -0.04121 -0.17771 -2.63010 -0.61567 -0.48501
|
|
59 8PY -1.12402 -3.02225 -0.38139 -0.25680 -1.98855
|
|
60 8PZ 0.73229 -0.43747 0.17550 1.74669 2.07009
|
|
61 9PX -0.39462 -0.02116 -0.40084 -0.29816 -0.05494
|
|
62 9PY -0.09644 -1.06186 -0.01733 -0.04234 -0.12748
|
|
63 9PZ 0.06156 -0.01947 0.35144 0.32845 0.46762
|
|
64 10D 0 -0.08054 0.06727 0.00326 0.00748 -0.02984
|
|
65 10D+1 -0.02168 0.05040 0.01122 -0.00345 -0.04548
|
|
66 10D-1 0.02446 -0.05712 -0.04013 -0.04525 0.00255
|
|
67 10D+2 -0.04835 -0.07310 -0.02918 -0.01465 0.06329
|
|
68 10D-2 0.02588 0.04359 0.04693 0.06253 -0.01314
|
|
69 11D 0 0.18335 0.27223 0.28759 0.29880 0.12119
|
|
70 11D+1 0.11445 0.24144 0.08897 -0.17440 0.18844
|
|
71 11D-1 0.02245 0.22336 -0.15862 0.00697 0.01406
|
|
72 11D+2 0.02655 0.21731 -0.17834 -0.14999 0.16919
|
|
73 11D-2 0.19279 0.09369 0.15802 -0.03301 -0.12646
|
|
74 12D 0 0.53268 0.18166 0.34409 0.18619 0.51933
|
|
75 12D+1 -0.50348 0.29285 0.08631 -0.09159 0.03032
|
|
76 12D-1 -0.51620 0.89500 -0.90258 -0.28443 -0.22905
|
|
77 12D+2 0.69821 0.70207 -0.25148 -0.29473 0.17014
|
|
78 12D-2 1.03881 -0.32076 0.56069 0.37863 0.24353
|
|
79 13F 0 -0.19228 -0.10324 -0.12123 -0.03319 -0.02760
|
|
80 13F+1 0.09586 -0.02272 -0.11950 -0.15464 -0.07072
|
|
81 13F-1 -0.06335 -0.02873 0.09211 0.10462 -0.05999
|
|
82 13F+2 -0.09834 0.09301 0.07277 0.10552 0.06333
|
|
83 13F-2 -0.01663 0.02113 -0.01902 0.04379 0.11734
|
|
84 13F+3 0.00329 0.00988 0.06870 0.04507 -0.05046
|
|
85 13F-3 -0.05132 0.02310 0.05864 -0.16640 -0.16032
|
|
86 14F 0 0.26243 0.02329 0.20278 0.12442 -0.05338
|
|
87 14F+1 -0.40021 0.13849 0.12246 0.11522 -0.03163
|
|
88 14F-1 0.15024 0.51454 -0.14425 -0.17241 -0.03917
|
|
89 14F+2 0.11592 -0.14854 0.28771 -0.01595 -0.35446
|
|
90 14F-2 0.24695 -0.17748 0.07927 -0.05162 -0.28318
|
|
91 14F+3 -0.03984 -0.09049 -0.15766 -0.29091 -0.05434
|
|
92 14F-3 0.27196 -0.02639 -0.09212 0.04082 0.58015
|
|
93 3 H 1S 0.01741 -0.03510 0.01114 0.05445 -0.12042
|
|
94 2S -0.57010 -1.87118 0.28371 -2.01779 1.62046
|
|
95 3S -1.12418 -1.60262 1.51740 -1.92301 2.17623
|
|
96 4S -0.07639 0.13095 0.21126 -0.25167 0.22407
|
|
97 5PX 0.15287 -0.01702 -0.41990 0.41004 -0.15835
|
|
98 5PY 0.31224 -0.00919 0.10104 -0.16173 -0.02539
|
|
99 5PZ -0.00409 0.15233 0.10471 -0.14830 0.12466
|
|
100 6PX -0.52916 -0.00633 0.70840 -0.31075 -0.18718
|
|
101 6PY -0.34019 0.00508 -0.33574 0.67542 0.05475
|
|
102 6PZ -0.22760 0.21498 -0.17759 0.82359 -0.41492
|
|
103 7PX -0.29782 -0.03259 0.32327 -0.32834 0.04092
|
|
104 7PY -0.09361 0.13140 -0.20245 0.32136 -0.18469
|
|
105 7PZ 0.34490 0.15861 -0.38714 0.45068 -0.29890
|
|
106 8D 0 0.17093 -0.07123 -0.07203 0.03412 -0.04543
|
|
107 8D+1 -0.15598 -0.00127 0.07974 -0.15924 0.42544
|
|
108 8D-1 0.14542 0.02803 0.07591 -0.11337 0.05302
|
|
109 8D+2 0.36089 -0.21221 0.30398 -0.19608 -0.14355
|
|
110 8D-2 0.02989 0.17500 -0.00805 0.04234 -0.28568
|
|
111 9D 0 -0.09303 0.21946 0.15526 -0.15783 0.06215
|
|
112 9D+1 0.20970 0.02881 -0.38879 0.29677 -0.14833
|
|
113 9D-1 0.10364 0.10659 0.22016 -0.24780 -0.16435
|
|
114 9D+2 -0.21540 0.09221 -0.35856 0.35639 -0.07374
|
|
115 9D-2 -0.07066 -0.20093 0.09056 -0.01707 0.09479
|
|
116 4 H 1S -0.05592 0.04119 0.17697 0.08866 -0.11415
|
|
117 2S 0.82747 -2.11141 -3.36229 0.06197 0.77084
|
|
118 3S 1.35882 -1.32779 -2.87871 0.70290 0.77176
|
|
119 4S 0.11676 -0.01874 -0.31131 0.18544 0.03496
|
|
120 5PX -0.04809 0.26175 0.23553 -0.04923 -0.24841
|
|
121 5PY -0.04869 -0.06593 0.10168 0.24111 -0.21516
|
|
122 5PZ -0.03495 -0.08568 -0.35767 0.32758 -0.26975
|
|
123 6PX 0.63234 -1.48819 -1.44428 -0.20414 1.01662
|
|
124 6PY -0.05730 0.61406 0.47456 -0.50256 -0.15752
|
|
125 6PZ 0.13613 -0.24933 0.23529 -0.45819 0.67691
|
|
126 7PX 0.31410 -0.40527 -0.77473 0.14428 0.32946
|
|
127 7PY 0.20810 0.19581 0.16449 -0.26571 0.07144
|
|
128 7PZ 0.21620 -0.11151 0.24018 -0.35665 0.35926
|
|
129 8D 0 0.26753 0.18995 0.02447 0.24912 -0.30949
|
|
130 8D+1 -0.01227 0.13804 -0.25030 0.22194 0.13158
|
|
131 8D-1 0.37200 0.53881 -0.22256 0.05426 0.04839
|
|
132 8D+2 0.27401 -0.21603 -0.07175 -0.11947 -0.11092
|
|
133 8D-2 -0.18188 -0.07892 0.03724 -0.08538 -0.14726
|
|
134 9D 0 -0.14926 0.06568 0.29962 -0.28332 0.05493
|
|
135 9D+1 -0.02784 -0.16840 0.27596 -0.36296 0.32178
|
|
136 9D-1 -0.19947 -0.23157 0.11614 -0.13087 0.11220
|
|
137 9D+2 -0.05240 -0.24072 -0.19258 -0.02428 0.37228
|
|
138 9D-2 0.03018 0.16976 0.17980 -0.24970 0.06546
|
|
139 5 H 1S 0.01741 0.03510 -0.01114 0.05445 0.12042
|
|
140 2S -0.57010 1.87118 -0.28371 -2.01779 -1.62046
|
|
141 3S -1.12418 1.60262 -1.51740 -1.92301 -2.17623
|
|
142 4S -0.07639 -0.13095 -0.21126 -0.25167 -0.22407
|
|
143 5PX -0.15287 -0.01702 -0.41990 -0.41004 -0.15835
|
|
144 5PY -0.31224 -0.00919 0.10104 0.16173 -0.02539
|
|
145 5PZ -0.00409 -0.15233 -0.10471 -0.14830 -0.12466
|
|
146 6PX 0.52916 -0.00633 0.70840 0.31075 -0.18718
|
|
147 6PY 0.34019 0.00508 -0.33574 -0.67542 0.05475
|
|
148 6PZ -0.22760 -0.21498 0.17759 0.82359 0.41492
|
|
149 7PX 0.29782 -0.03259 0.32327 0.32834 0.04092
|
|
150 7PY 0.09361 0.13140 -0.20245 -0.32136 -0.18469
|
|
151 7PZ 0.34490 -0.15861 0.38714 0.45068 0.29890
|
|
152 8D 0 0.17093 0.07123 0.07203 0.03412 0.04543
|
|
153 8D+1 0.15598 -0.00127 0.07974 0.15924 0.42544
|
|
154 8D-1 -0.14542 0.02803 0.07591 0.11337 0.05302
|
|
155 8D+2 0.36089 0.21221 -0.30398 -0.19608 0.14355
|
|
156 8D-2 0.02989 -0.17500 0.00805 0.04234 0.28568
|
|
157 9D 0 -0.09303 -0.21946 -0.15526 -0.15783 -0.06215
|
|
158 9D+1 -0.20970 0.02881 -0.38879 -0.29677 -0.14833
|
|
159 9D-1 -0.10364 0.10659 0.22016 0.24780 -0.16435
|
|
160 9D+2 -0.21540 -0.09221 0.35856 0.35639 0.07374
|
|
161 9D-2 -0.07066 0.20093 -0.09056 -0.01707 -0.09479
|
|
162 6 H 1S -0.05592 -0.04119 -0.17697 0.08866 0.11415
|
|
163 2S 0.82747 2.11141 3.36229 0.06197 -0.77084
|
|
164 3S 1.35882 1.32779 2.87871 0.70290 -0.77176
|
|
165 4S 0.11676 0.01874 0.31131 0.18544 -0.03496
|
|
166 5PX 0.04809 0.26175 0.23553 0.04923 -0.24841
|
|
167 5PY 0.04869 -0.06593 0.10168 -0.24111 -0.21516
|
|
168 5PZ -0.03495 0.08568 0.35767 0.32758 0.26975
|
|
169 6PX -0.63234 -1.48819 -1.44428 0.20414 1.01662
|
|
170 6PY 0.05730 0.61406 0.47456 0.50256 -0.15752
|
|
171 6PZ 0.13613 0.24933 -0.23529 -0.45819 -0.67691
|
|
172 7PX -0.31410 -0.40527 -0.77473 -0.14428 0.32946
|
|
173 7PY -0.20810 0.19581 0.16449 0.26571 0.07144
|
|
174 7PZ 0.21620 0.11151 -0.24018 -0.35665 -0.35926
|
|
175 8D 0 0.26753 -0.18995 -0.02447 0.24912 0.30949
|
|
176 8D+1 0.01227 0.13804 -0.25030 -0.22194 0.13158
|
|
177 8D-1 -0.37200 0.53881 -0.22256 -0.05426 0.04839
|
|
178 8D+2 0.27401 0.21603 0.07175 -0.11947 0.11092
|
|
179 8D-2 -0.18188 0.07892 -0.03724 -0.08538 0.14726
|
|
180 9D 0 -0.14926 -0.06568 -0.29962 -0.28332 -0.05493
|
|
181 9D+1 0.02784 -0.16840 0.27596 0.36296 0.32178
|
|
182 9D-1 0.19947 -0.23157 0.11614 0.13087 0.11220
|
|
183 9D+2 -0.05240 0.24072 0.19258 -0.02428 -0.37228
|
|
184 9D-2 0.03018 -0.16976 -0.17980 -0.24970 -0.06546
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 4.29967 4.34405 4.34995 4.44104 4.45822
|
|
1 1 N 1S -0.00715 0.00120 -0.02762 0.02173 0.00108
|
|
2 2S 0.29435 0.20867 0.16490 -0.00417 0.15121
|
|
3 3S 0.21489 0.14666 0.09094 -0.07978 0.09449
|
|
4 4S 3.08399 0.57720 10.96058 3.49774 1.83543
|
|
5 5S 0.97692 0.56255 2.67343 0.83915 -0.50747
|
|
6 6PX 0.25485 -0.32556 0.15512 -0.04202 -0.25895
|
|
7 6PY 0.04669 -0.02554 0.06401 0.01362 -0.07831
|
|
8 6PZ -0.05536 -0.29939 -0.40770 -0.23423 -0.16718
|
|
9 7PX -1.31319 1.32985 -0.13534 -0.21971 0.74148
|
|
10 7PY 0.19824 -0.05942 0.00181 0.21588 0.16422
|
|
11 7PZ -0.06354 1.20706 1.55852 0.74671 0.77030
|
|
12 8PX -2.67827 0.56434 0.26760 -3.02767 -0.44283
|
|
13 8PY -0.00430 0.45410 -4.32318 0.82542 -1.06524
|
|
14 8PZ -0.59545 -0.30650 2.93133 1.16526 1.44652
|
|
15 9PX -0.18338 -0.04809 0.13767 -0.37625 0.00667
|
|
16 9PY -0.11910 -0.01353 -0.70623 -0.01604 0.11992
|
|
17 9PZ -0.02743 0.08958 0.05735 0.22981 0.24292
|
|
18 10D 0 -0.06772 0.13791 0.02928 0.04381 0.08509
|
|
19 10D+1 0.04845 0.05192 0.07039 -0.00449 0.00307
|
|
20 10D-1 0.02217 -0.01696 -0.03470 0.02999 0.05931
|
|
21 10D+2 -0.02233 -0.14381 0.02498 -0.04368 0.04834
|
|
22 10D-2 0.00620 0.04538 -0.01309 0.02700 0.01055
|
|
23 11D 0 -0.06842 -0.00049 -0.01606 0.00349 -0.06567
|
|
24 11D+1 0.17440 -0.04310 0.23731 -0.46854 -0.40640
|
|
25 11D-1 -0.35164 0.28536 -0.06154 0.08331 -0.26727
|
|
26 11D+2 0.25509 0.05240 -0.54551 0.09202 -0.55179
|
|
27 11D-2 0.04928 0.14729 0.30816 -0.20255 -0.44821
|
|
28 12D 0 0.10741 -0.05429 -0.19892 0.08818 -0.14243
|
|
29 12D+1 0.41761 0.52891 0.31813 -1.01630 -0.52093
|
|
30 12D-1 -0.18646 -0.79284 -1.02947 0.15725 -0.68721
|
|
31 12D+2 0.24971 0.53222 -0.60890 0.55577 -0.25607
|
|
32 12D-2 0.70596 -0.86559 0.19543 -0.05439 -0.02388
|
|
33 13F 0 0.18153 0.09441 0.06192 0.02400 0.11128
|
|
34 13F+1 -0.07402 -0.02063 0.13003 -0.03499 -0.06146
|
|
35 13F-1 -0.01512 0.08425 0.13094 -0.03459 0.09382
|
|
36 13F+2 -0.10518 0.02618 0.09603 -0.06006 0.00722
|
|
37 13F-2 0.07384 0.09621 0.04583 -0.20088 -0.09163
|
|
38 13F+3 -0.09146 0.06076 -0.18021 -0.01237 -0.23376
|
|
39 13F-3 0.17515 0.06917 -0.04874 0.12238 0.08173
|
|
40 14F 0 0.14393 -0.23136 -0.27308 0.02197 -0.18678
|
|
41 14F+1 0.37197 0.16460 -0.11093 0.07922 0.15976
|
|
42 14F-1 -0.00586 -0.37540 0.07121 0.03546 -0.28795
|
|
43 14F+2 0.31446 -0.19959 -0.66625 0.09893 0.16837
|
|
44 14F-2 -0.16659 -0.24941 0.03612 0.29351 0.00668
|
|
45 14F+3 0.56794 -0.23238 -0.22516 0.09682 0.59736
|
|
46 14F-3 -0.01072 -0.11688 0.16468 0.12122 0.18048
|
|
47 2 N 1S -0.00715 0.00120 0.02762 0.02173 -0.00108
|
|
48 2S 0.29435 0.20867 -0.16490 -0.00417 -0.15121
|
|
49 3S 0.21489 0.14666 -0.09094 -0.07978 -0.09449
|
|
50 4S 3.08399 0.57720 -10.96058 3.49774 -1.83543
|
|
51 5S 0.97692 0.56255 -2.67343 0.83915 0.50747
|
|
52 6PX -0.25485 0.32556 0.15512 0.04202 -0.25895
|
|
53 6PY -0.04669 0.02554 0.06401 -0.01362 -0.07831
|
|
54 6PZ -0.05536 -0.29939 0.40770 -0.23423 0.16718
|
|
55 7PX 1.31319 -1.32985 -0.13534 0.21971 0.74148
|
|
56 7PY -0.19824 0.05942 0.00181 -0.21588 0.16422
|
|
57 7PZ -0.06354 1.20706 -1.55852 0.74671 -0.77030
|
|
58 8PX 2.67827 -0.56434 0.26760 3.02767 -0.44283
|
|
59 8PY 0.00430 -0.45410 -4.32318 -0.82542 -1.06524
|
|
60 8PZ -0.59545 -0.30650 -2.93133 1.16526 -1.44652
|
|
61 9PX 0.18338 0.04809 0.13767 0.37625 0.00667
|
|
62 9PY 0.11910 0.01353 -0.70623 0.01604 0.11992
|
|
63 9PZ -0.02743 0.08958 -0.05735 0.22981 -0.24292
|
|
64 10D 0 -0.06772 0.13791 -0.02928 0.04381 -0.08509
|
|
65 10D+1 -0.04845 -0.05192 0.07039 0.00449 0.00307
|
|
66 10D-1 -0.02217 0.01696 -0.03470 -0.02999 0.05931
|
|
67 10D+2 -0.02233 -0.14381 -0.02498 -0.04368 -0.04834
|
|
68 10D-2 0.00620 0.04538 0.01309 0.02700 -0.01055
|
|
69 11D 0 -0.06842 -0.00049 0.01606 0.00349 0.06567
|
|
70 11D+1 -0.17440 0.04310 0.23731 0.46854 -0.40640
|
|
71 11D-1 0.35164 -0.28536 -0.06154 -0.08331 -0.26727
|
|
72 11D+2 0.25509 0.05240 0.54551 0.09202 0.55179
|
|
73 11D-2 0.04928 0.14729 -0.30816 -0.20255 0.44821
|
|
74 12D 0 0.10741 -0.05429 0.19892 0.08818 0.14243
|
|
75 12D+1 -0.41761 -0.52891 0.31813 1.01630 -0.52093
|
|
76 12D-1 0.18646 0.79284 -1.02947 -0.15725 -0.68721
|
|
77 12D+2 0.24971 0.53222 0.60890 0.55577 0.25607
|
|
78 12D-2 0.70596 -0.86559 -0.19543 -0.05439 0.02388
|
|
79 13F 0 0.18153 0.09441 -0.06192 0.02400 -0.11128
|
|
80 13F+1 0.07402 0.02063 0.13003 0.03499 -0.06146
|
|
81 13F-1 0.01512 -0.08425 0.13094 0.03459 0.09382
|
|
82 13F+2 -0.10518 0.02618 -0.09603 -0.06006 -0.00722
|
|
83 13F-2 0.07384 0.09621 -0.04583 -0.20088 0.09163
|
|
84 13F+3 0.09146 -0.06076 -0.18021 0.01237 -0.23376
|
|
85 13F-3 -0.17515 -0.06917 -0.04874 -0.12238 0.08173
|
|
86 14F 0 0.14393 -0.23136 0.27308 0.02197 0.18678
|
|
87 14F+1 -0.37197 -0.16460 -0.11093 -0.07922 0.15976
|
|
88 14F-1 0.00586 0.37540 0.07121 -0.03546 -0.28795
|
|
89 14F+2 0.31446 -0.19959 0.66625 0.09893 -0.16837
|
|
90 14F-2 -0.16659 -0.24941 -0.03612 0.29351 -0.00668
|
|
91 14F+3 -0.56794 0.23238 -0.22516 -0.09682 0.59736
|
|
92 14F-3 0.01072 0.11688 0.16468 -0.12122 0.18048
|
|
93 3 H 1S -0.14150 0.23782 0.15350 0.06797 0.20250
|
|
94 2S 0.41743 -1.27834 -3.35374 -1.16867 -0.58941
|
|
95 3S 0.20837 -1.07593 -1.40664 -0.83622 -0.22628
|
|
96 4S 0.03547 -0.16464 -0.00293 -0.13341 -0.11549
|
|
97 5PX -0.13356 -0.00497 0.24275 -0.69546 -0.53043
|
|
98 5PY -0.08636 -0.34766 -0.11439 -0.13083 -0.19901
|
|
99 5PZ 0.02367 -0.18426 -0.18659 0.05049 -0.08301
|
|
100 6PX 0.02356 0.15827 0.14976 1.39292 0.89974
|
|
101 6PY 0.51977 0.89812 0.46775 0.36393 0.67726
|
|
102 6PZ -0.40477 1.49233 1.84862 0.31721 0.55068
|
|
103 7PX -0.19041 -0.03232 -0.02171 0.52303 0.24175
|
|
104 7PY 0.14423 0.44728 0.29621 0.22681 0.08203
|
|
105 7PZ -0.22610 0.36585 0.51350 -0.00369 0.15973
|
|
106 8D 0 0.09249 -0.17483 -0.39522 0.09610 0.06361
|
|
107 8D+1 0.00347 -0.06686 -0.08282 -0.21035 -0.24161
|
|
108 8D-1 -0.27591 0.01275 0.09623 0.03946 -0.10030
|
|
109 8D+2 -0.14994 0.30141 0.39602 -0.07240 -0.00544
|
|
110 8D-2 0.15248 -0.11959 -0.11654 -0.23497 -0.05822
|
|
111 9D 0 0.20178 -0.34019 -0.32286 0.11227 -0.13492
|
|
112 9D+1 -0.07896 -0.23326 -0.06624 -0.21956 -0.20198
|
|
113 9D-1 -0.08588 -0.27382 -0.15587 -0.16614 -0.19921
|
|
114 9D+2 0.07199 -0.03400 -0.25248 -0.04519 -0.05996
|
|
115 9D-2 -0.03881 0.14417 0.03755 -0.10783 -0.15422
|
|
116 4 H 1S 0.14001 -0.15116 -0.12156 0.09694 0.08416
|
|
117 2S -2.57236 1.09896 -0.36034 -1.83780 0.51000
|
|
118 3S -2.68332 -0.07075 -0.05068 -1.30999 0.43848
|
|
119 4S -0.15096 0.11412 0.12616 0.05108 0.05344
|
|
120 5PX 0.27212 -0.11146 -0.01270 -0.09065 -0.07883
|
|
121 5PY -0.05302 0.32741 -0.29147 0.08845 -0.04092
|
|
122 5PZ -0.33335 -0.35322 0.03508 0.43548 0.25441
|
|
123 6PX -1.68654 1.42240 0.01620 -0.12358 0.34786
|
|
124 6PY 0.23822 -0.58157 0.73086 -0.29012 -0.76371
|
|
125 6PZ 0.02743 0.46737 0.10868 -1.08630 -0.69217
|
|
126 7PX -0.76073 0.34107 -0.08924 0.05711 0.19171
|
|
127 7PY 0.37067 -0.29700 0.31583 0.12746 -0.06305
|
|
128 7PZ -0.03473 0.20612 0.13050 -0.45891 -0.20039
|
|
129 8D 0 0.54793 0.00010 -0.13332 0.02499 0.15137
|
|
130 8D+1 -0.16161 -0.13787 0.05967 -0.24160 -0.19735
|
|
131 8D-1 -0.02080 -0.22439 -0.04720 0.19389 0.04871
|
|
132 8D+2 -0.11502 0.22044 -0.13747 -0.06272 -0.07839
|
|
133 8D-2 -0.04042 0.04271 0.07016 -0.08011 -0.42879
|
|
134 9D 0 0.03622 -0.21756 -0.02525 -0.24062 -0.04220
|
|
135 9D+1 0.07105 0.21659 -0.04297 -0.05363 -0.06231
|
|
136 9D-1 0.05708 0.16074 0.04985 0.02810 0.11648
|
|
137 9D+2 -0.32090 0.26102 0.14969 0.09352 0.16532
|
|
138 9D-2 0.07398 -0.34527 0.25871 -0.14501 -0.22866
|
|
139 5 H 1S -0.14150 0.23782 -0.15350 0.06797 -0.20250
|
|
140 2S 0.41743 -1.27834 3.35374 -1.16867 0.58941
|
|
141 3S 0.20837 -1.07593 1.40664 -0.83622 0.22628
|
|
142 4S 0.03547 -0.16464 0.00293 -0.13341 0.11549
|
|
143 5PX 0.13356 0.00497 0.24275 0.69546 -0.53043
|
|
144 5PY 0.08636 0.34766 -0.11439 0.13083 -0.19901
|
|
145 5PZ 0.02367 -0.18426 0.18659 0.05049 0.08301
|
|
146 6PX -0.02356 -0.15827 0.14976 -1.39292 0.89974
|
|
147 6PY -0.51977 -0.89812 0.46775 -0.36393 0.67726
|
|
148 6PZ -0.40477 1.49233 -1.84862 0.31721 -0.55068
|
|
149 7PX 0.19041 0.03232 -0.02171 -0.52303 0.24175
|
|
150 7PY -0.14423 -0.44728 0.29621 -0.22681 0.08203
|
|
151 7PZ -0.22610 0.36585 -0.51350 -0.00369 -0.15973
|
|
152 8D 0 0.09249 -0.17483 0.39522 0.09610 -0.06361
|
|
153 8D+1 -0.00347 0.06686 -0.08282 0.21035 -0.24161
|
|
154 8D-1 0.27591 -0.01275 0.09623 -0.03946 -0.10030
|
|
155 8D+2 -0.14994 0.30141 -0.39602 -0.07240 0.00544
|
|
156 8D-2 0.15248 -0.11959 0.11654 -0.23497 0.05822
|
|
157 9D 0 0.20178 -0.34019 0.32286 0.11227 0.13492
|
|
158 9D+1 0.07896 0.23326 -0.06624 0.21956 -0.20198
|
|
159 9D-1 0.08588 0.27382 -0.15587 0.16614 -0.19921
|
|
160 9D+2 0.07199 -0.03400 0.25248 -0.04519 0.05996
|
|
161 9D-2 -0.03881 0.14417 -0.03755 -0.10783 0.15422
|
|
162 6 H 1S 0.14001 -0.15116 0.12156 0.09694 -0.08416
|
|
163 2S -2.57236 1.09896 0.36034 -1.83780 -0.51000
|
|
164 3S -2.68332 -0.07075 0.05068 -1.30999 -0.43848
|
|
165 4S -0.15096 0.11412 -0.12616 0.05108 -0.05344
|
|
166 5PX -0.27212 0.11146 -0.01270 0.09065 -0.07883
|
|
167 5PY 0.05302 -0.32741 -0.29147 -0.08845 -0.04092
|
|
168 5PZ -0.33335 -0.35322 -0.03508 0.43548 -0.25441
|
|
169 6PX 1.68654 -1.42240 0.01620 0.12358 0.34786
|
|
170 6PY -0.23822 0.58157 0.73086 0.29012 -0.76371
|
|
171 6PZ 0.02743 0.46737 -0.10868 -1.08630 0.69217
|
|
172 7PX 0.76073 -0.34107 -0.08924 -0.05711 0.19171
|
|
173 7PY -0.37067 0.29700 0.31583 -0.12746 -0.06305
|
|
174 7PZ -0.03473 0.20612 -0.13050 -0.45891 0.20039
|
|
175 8D 0 0.54793 0.00010 0.13332 0.02499 -0.15137
|
|
176 8D+1 0.16161 0.13787 0.05967 0.24160 -0.19735
|
|
177 8D-1 0.02080 0.22439 -0.04720 -0.19389 0.04871
|
|
178 8D+2 -0.11502 0.22044 0.13747 -0.06272 0.07839
|
|
179 8D-2 -0.04042 0.04271 -0.07016 -0.08011 0.42879
|
|
180 9D 0 0.03622 -0.21756 0.02525 -0.24062 0.04220
|
|
181 9D+1 -0.07105 -0.21659 -0.04297 0.05363 -0.06231
|
|
182 9D-1 -0.05708 -0.16074 0.04985 -0.02810 0.11648
|
|
183 9D+2 -0.32090 0.26102 -0.14969 0.09352 -0.16532
|
|
184 9D-2 0.07398 -0.34527 -0.25871 -0.14501 0.22866
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 4.47253 4.51190 4.51687 4.56895 4.61499
|
|
1 1 N 1S 0.01489 -0.00494 -0.01898 0.00981 0.01908
|
|
2 2S -0.05751 -0.32229 -0.33345 0.00647 -0.29412
|
|
3 3S -0.07222 -0.26675 -0.26023 -0.01838 -0.27812
|
|
4 4S -1.20249 0.53063 5.62150 1.90837 6.57027
|
|
5 5S -0.39425 -0.18136 -0.76744 0.03365 0.60982
|
|
6 6PX -0.28480 -0.04873 0.05698 0.37388 0.15161
|
|
7 6PY 0.05872 -0.08906 0.01466 0.02605 -0.01077
|
|
8 6PZ -0.25985 -0.19172 0.04044 0.47026 -0.15458
|
|
9 7PX 1.48525 0.11785 -0.19782 -1.28727 -0.75590
|
|
10 7PY -0.19746 0.16792 -0.11231 -0.25746 -0.18494
|
|
11 7PZ 1.39342 0.21804 -0.56092 -1.46690 0.05007
|
|
12 8PX -0.04352 1.12653 -0.21076 -0.15725 -1.15887
|
|
13 8PY -0.64536 0.00725 -3.28005 -1.89051 -3.50649
|
|
14 8PZ 0.71496 -0.61805 0.17530 0.88629 2.46577
|
|
15 9PX 0.09599 0.13971 0.12089 0.00200 -0.09083
|
|
16 9PY -0.01438 0.08986 -0.31277 -0.10454 -0.54533
|
|
17 9PZ 0.12201 -0.08976 -0.39258 0.26527 -0.34118
|
|
18 10D 0 0.08463 0.06232 -0.02417 -0.08629 0.03991
|
|
19 10D+1 -0.01471 -0.02373 -0.02228 0.00739 0.00699
|
|
20 10D-1 0.04655 0.00442 -0.01799 -0.02747 0.09022
|
|
21 10D+2 -0.01081 0.05058 -0.03199 0.09789 -0.01307
|
|
22 10D-2 -0.01915 0.05237 0.03604 -0.06815 -0.01877
|
|
23 11D 0 0.15730 0.12287 -0.02538 -0.02842 -0.06352
|
|
24 11D+1 0.05252 0.25288 0.67160 -0.18142 0.41960
|
|
25 11D-1 -0.06683 -0.41517 -0.19806 0.07973 -0.23378
|
|
26 11D+2 0.06586 0.08045 0.00924 -0.06316 0.29318
|
|
27 11D-2 0.16151 -0.37900 -0.47970 -0.22616 0.23226
|
|
28 12D 0 -0.27525 0.01808 0.14130 0.56654 -0.16850
|
|
29 12D+1 -0.13980 0.30263 0.65016 -0.35149 -0.01418
|
|
30 12D-1 0.11758 -0.06427 -0.72662 -0.06382 -1.67732
|
|
31 12D+2 0.05967 -0.09840 -0.23787 -0.63116 0.18529
|
|
32 12D-2 0.62191 -0.61539 0.56852 0.31951 -0.11423
|
|
33 13F 0 -0.08829 -0.10918 -0.01471 -0.10981 0.02283
|
|
34 13F+1 -0.03993 -0.08407 -0.09570 0.09478 0.01153
|
|
35 13F-1 0.16507 -0.22579 -0.07823 -0.00332 -0.16449
|
|
36 13F+2 -0.11909 -0.20068 0.04447 0.04190 0.11270
|
|
37 13F-2 -0.00114 -0.05529 -0.10805 -0.10655 -0.30634
|
|
38 13F+3 0.03095 0.10116 -0.21696 -0.17242 0.25086
|
|
39 13F-3 -0.25405 -0.05854 -0.02997 -0.02947 0.00601
|
|
40 14F 0 0.08383 0.40020 0.40845 0.41985 0.12121
|
|
41 14F+1 0.29704 0.12548 0.48687 -0.01857 -0.04250
|
|
42 14F-1 -0.16046 0.22689 -0.20837 -0.22109 0.62123
|
|
43 14F+2 0.45175 0.43472 0.01818 0.31256 -0.56902
|
|
44 14F-2 -0.25434 0.86414 0.15010 0.07505 0.35970
|
|
45 14F+3 0.00848 -0.22553 0.57549 0.32721 -0.72137
|
|
46 14F-3 0.30314 0.42373 0.19521 0.39214 -0.27921
|
|
47 2 N 1S 0.01489 -0.00494 0.01898 -0.00981 -0.01908
|
|
48 2S -0.05751 -0.32229 0.33345 -0.00647 0.29412
|
|
49 3S -0.07222 -0.26675 0.26023 0.01838 0.27812
|
|
50 4S -1.20249 0.53063 -5.62150 -1.90837 -6.57027
|
|
51 5S -0.39425 -0.18136 0.76744 -0.03365 -0.60982
|
|
52 6PX 0.28480 0.04873 0.05698 0.37388 0.15161
|
|
53 6PY -0.05872 0.08906 0.01466 0.02605 -0.01077
|
|
54 6PZ -0.25985 -0.19172 -0.04044 -0.47026 0.15458
|
|
55 7PX -1.48525 -0.11785 -0.19782 -1.28727 -0.75590
|
|
56 7PY 0.19746 -0.16792 -0.11231 -0.25746 -0.18494
|
|
57 7PZ 1.39342 0.21804 0.56092 1.46690 -0.05007
|
|
58 8PX 0.04352 -1.12653 -0.21076 -0.15725 -1.15887
|
|
59 8PY 0.64536 -0.00725 -3.28005 -1.89051 -3.50649
|
|
60 8PZ 0.71496 -0.61805 -0.17530 -0.88629 -2.46577
|
|
61 9PX -0.09599 -0.13971 0.12089 0.00200 -0.09083
|
|
62 9PY 0.01438 -0.08986 -0.31277 -0.10454 -0.54533
|
|
63 9PZ 0.12201 -0.08976 0.39258 -0.26527 0.34118
|
|
64 10D 0 0.08463 0.06232 0.02417 0.08629 -0.03991
|
|
65 10D+1 0.01471 0.02373 -0.02228 0.00739 0.00699
|
|
66 10D-1 -0.04655 -0.00442 -0.01799 -0.02747 0.09022
|
|
67 10D+2 -0.01081 0.05058 0.03199 -0.09789 0.01307
|
|
68 10D-2 -0.01915 0.05237 -0.03604 0.06815 0.01877
|
|
69 11D 0 0.15730 0.12287 0.02538 0.02842 0.06352
|
|
70 11D+1 -0.05252 -0.25288 0.67160 -0.18142 0.41960
|
|
71 11D-1 0.06683 0.41517 -0.19806 0.07973 -0.23378
|
|
72 11D+2 0.06586 0.08045 -0.00924 0.06316 -0.29318
|
|
73 11D-2 0.16151 -0.37900 0.47970 0.22616 -0.23226
|
|
74 12D 0 -0.27525 0.01808 -0.14130 -0.56654 0.16850
|
|
75 12D+1 0.13980 -0.30263 0.65016 -0.35149 -0.01418
|
|
76 12D-1 -0.11758 0.06427 -0.72662 -0.06382 -1.67732
|
|
77 12D+2 0.05967 -0.09840 0.23787 0.63116 -0.18529
|
|
78 12D-2 0.62191 -0.61539 -0.56852 -0.31951 0.11423
|
|
79 13F 0 -0.08829 -0.10918 0.01471 0.10981 -0.02283
|
|
80 13F+1 0.03993 0.08407 -0.09570 0.09478 0.01153
|
|
81 13F-1 -0.16507 0.22579 -0.07823 -0.00332 -0.16449
|
|
82 13F+2 -0.11909 -0.20068 -0.04447 -0.04190 -0.11270
|
|
83 13F-2 -0.00114 -0.05529 0.10805 0.10655 0.30634
|
|
84 13F+3 -0.03095 -0.10116 -0.21696 -0.17242 0.25086
|
|
85 13F-3 0.25405 0.05854 -0.02997 -0.02947 0.00601
|
|
86 14F 0 0.08383 0.40020 -0.40845 -0.41985 -0.12121
|
|
87 14F+1 -0.29704 -0.12548 0.48687 -0.01857 -0.04250
|
|
88 14F-1 0.16046 -0.22689 -0.20837 -0.22109 0.62123
|
|
89 14F+2 0.45175 0.43472 -0.01818 -0.31256 0.56902
|
|
90 14F-2 -0.25434 0.86414 -0.15010 -0.07505 -0.35970
|
|
91 14F+3 -0.00848 0.22553 0.57549 0.32721 -0.72137
|
|
92 14F-3 -0.30314 -0.42373 0.19521 0.39214 -0.27921
|
|
93 3 H 1S 0.03126 -0.15575 -0.07913 -0.12266 -0.19484
|
|
94 2S -0.94364 -0.29780 -0.31488 1.08079 -0.94191
|
|
95 3S -2.00415 0.50448 1.76814 2.03313 1.18118
|
|
96 4S -0.18444 0.03052 0.21990 0.13449 0.23291
|
|
97 5PX -0.12964 -0.00080 0.26635 0.01584 -0.23484
|
|
98 5PY 0.01964 -0.08722 -0.09700 0.04445 -0.60603
|
|
99 5PZ -0.27407 0.07411 0.22977 0.23646 0.20356
|
|
100 6PX 0.08805 -0.50225 -0.87034 -0.21033 0.40022
|
|
101 6PY 0.81004 0.45641 0.74889 -0.03534 0.74607
|
|
102 6PZ 1.23266 -0.22436 -0.73215 -1.69820 -0.30006
|
|
103 7PX 0.27567 -0.10969 -0.42604 -0.23179 0.02115
|
|
104 7PY 0.27876 -0.07841 0.16825 -0.40410 0.73207
|
|
105 7PZ 0.83540 -0.06675 -0.41712 -0.93831 -0.41806
|
|
106 8D 0 -0.07355 0.27305 0.21009 0.11679 0.18226
|
|
107 8D+1 -0.04516 0.27750 0.10893 0.07268 0.05843
|
|
108 8D-1 -0.46330 -0.13017 -0.02738 -0.01142 0.10031
|
|
109 8D+2 -0.19587 -0.07576 0.20447 -0.00788 0.13996
|
|
110 8D-2 0.33399 -0.38919 0.31500 -0.16126 0.01852
|
|
111 9D 0 -0.28291 -0.04288 0.13559 0.36556 0.16413
|
|
112 9D+1 -0.09324 0.08701 0.17881 0.29636 -0.03724
|
|
113 9D-1 -0.29722 -0.10016 -0.13117 0.20683 -0.15306
|
|
114 9D+2 0.03089 -0.07414 -0.01781 -0.08342 0.02192
|
|
115 9D-2 -0.23681 0.02456 -0.06055 -0.03166 -0.27560
|
|
116 4 H 1S -0.20045 -0.23248 0.01898 0.04218 -0.12158
|
|
117 2S 1.89960 -0.40564 -1.92355 -1.05716 -1.64120
|
|
118 3S 2.94187 -0.10491 -0.45477 -1.28429 -1.00646
|
|
119 4S 0.23099 -0.01839 0.07122 -0.08580 -0.00841
|
|
120 5PX -0.24661 -0.00742 -0.18225 0.16109 -0.06025
|
|
121 5PY -0.20399 0.09265 -0.25061 -0.38194 0.11125
|
|
122 5PZ 0.00876 -0.39552 -0.30899 0.51363 0.23258
|
|
123 6PX 1.84543 -0.26579 -0.77596 -1.43436 -0.22201
|
|
124 6PY -0.16107 -0.51065 0.31804 0.49575 0.83566
|
|
125 6PZ -0.12272 0.86514 0.57166 -1.10939 0.07757
|
|
126 7PX 1.03932 -0.14683 -0.33271 -0.69228 -0.29741
|
|
127 7PY -0.19392 -0.13968 0.39501 0.36690 0.14678
|
|
128 7PZ 0.17153 0.18243 0.23974 -0.49189 -0.07531
|
|
129 8D 0 -0.11937 -0.03157 0.46424 -0.02648 -0.01966
|
|
130 8D+1 0.07361 0.29602 0.12420 -0.21214 0.17873
|
|
131 8D-1 0.07482 0.24226 -0.23784 -0.02367 -0.06891
|
|
132 8D+2 0.30264 -0.22163 0.06329 -0.05158 -0.02484
|
|
133 8D-2 -0.02820 -0.10890 -0.19824 0.01168 0.26107
|
|
134 9D 0 -0.19720 0.10651 0.05843 0.18068 -0.10296
|
|
135 9D+1 0.04514 0.23572 0.02238 -0.39771 0.05124
|
|
136 9D-1 -0.05663 -0.00508 -0.01866 0.22629 0.29298
|
|
137 9D+2 0.29191 -0.05178 -0.05098 -0.23114 -0.11507
|
|
138 9D-2 -0.13234 -0.12429 -0.02876 0.25206 0.09978
|
|
139 5 H 1S 0.03126 -0.15575 0.07913 0.12266 0.19484
|
|
140 2S -0.94364 -0.29780 0.31488 -1.08079 0.94191
|
|
141 3S -2.00415 0.50448 -1.76814 -2.03313 -1.18118
|
|
142 4S -0.18444 0.03052 -0.21990 -0.13449 -0.23291
|
|
143 5PX 0.12964 0.00080 0.26635 0.01584 -0.23484
|
|
144 5PY -0.01964 0.08722 -0.09700 0.04445 -0.60603
|
|
145 5PZ -0.27407 0.07411 -0.22977 -0.23646 -0.20356
|
|
146 6PX -0.08805 0.50225 -0.87034 -0.21033 0.40022
|
|
147 6PY -0.81004 -0.45641 0.74889 -0.03534 0.74607
|
|
148 6PZ 1.23266 -0.22436 0.73215 1.69820 0.30006
|
|
149 7PX -0.27567 0.10969 -0.42604 -0.23179 0.02115
|
|
150 7PY -0.27876 0.07841 0.16825 -0.40410 0.73207
|
|
151 7PZ 0.83540 -0.06675 0.41712 0.93831 0.41806
|
|
152 8D 0 -0.07355 0.27305 -0.21009 -0.11679 -0.18226
|
|
153 8D+1 0.04516 -0.27750 0.10893 0.07268 0.05843
|
|
154 8D-1 0.46330 0.13017 -0.02738 -0.01142 0.10031
|
|
155 8D+2 -0.19587 -0.07576 -0.20447 0.00788 -0.13996
|
|
156 8D-2 0.33399 -0.38919 -0.31500 0.16126 -0.01852
|
|
157 9D 0 -0.28291 -0.04288 -0.13559 -0.36556 -0.16413
|
|
158 9D+1 0.09324 -0.08701 0.17881 0.29636 -0.03724
|
|
159 9D-1 0.29722 0.10016 -0.13117 0.20683 -0.15306
|
|
160 9D+2 0.03089 -0.07414 0.01781 0.08342 -0.02192
|
|
161 9D-2 -0.23681 0.02456 0.06055 0.03166 0.27560
|
|
162 6 H 1S -0.20045 -0.23248 -0.01898 -0.04218 0.12158
|
|
163 2S 1.89960 -0.40564 1.92355 1.05716 1.64120
|
|
164 3S 2.94187 -0.10491 0.45477 1.28429 1.00646
|
|
165 4S 0.23099 -0.01839 -0.07122 0.08580 0.00841
|
|
166 5PX 0.24661 0.00742 -0.18225 0.16109 -0.06025
|
|
167 5PY 0.20399 -0.09265 -0.25061 -0.38194 0.11125
|
|
168 5PZ 0.00876 -0.39552 0.30899 -0.51363 -0.23258
|
|
169 6PX -1.84543 0.26579 -0.77596 -1.43436 -0.22201
|
|
170 6PY 0.16107 0.51065 0.31804 0.49575 0.83566
|
|
171 6PZ -0.12272 0.86514 -0.57166 1.10939 -0.07757
|
|
172 7PX -1.03932 0.14683 -0.33271 -0.69228 -0.29741
|
|
173 7PY 0.19392 0.13968 0.39501 0.36690 0.14678
|
|
174 7PZ 0.17153 0.18243 -0.23974 0.49189 0.07531
|
|
175 8D 0 -0.11937 -0.03157 -0.46424 0.02648 0.01966
|
|
176 8D+1 -0.07361 -0.29602 0.12420 -0.21214 0.17873
|
|
177 8D-1 -0.07482 -0.24226 -0.23784 -0.02367 -0.06891
|
|
178 8D+2 0.30264 -0.22163 -0.06329 0.05158 0.02484
|
|
179 8D-2 -0.02820 -0.10890 0.19824 -0.01168 -0.26107
|
|
180 9D 0 -0.19720 0.10651 -0.05843 -0.18068 0.10296
|
|
181 9D+1 -0.04514 -0.23572 0.02238 -0.39771 0.05124
|
|
182 9D-1 0.05663 0.00508 -0.01866 0.22629 0.29298
|
|
183 9D+2 0.29191 -0.05178 0.05098 0.23114 0.11507
|
|
184 9D-2 -0.13234 -0.12429 0.02876 -0.25206 -0.09978
|
|
141 142 143 144 145
|
|
V V V V V
|
|
Eigenvalues -- 4.63577 4.69964 4.72904 4.75802 4.82310
|
|
1 1 N 1S -0.01883 -0.01208 -0.00562 0.00061 -0.02168
|
|
2 2S 0.19528 0.55267 0.43923 -0.10307 0.26351
|
|
3 3S 0.11862 0.42485 0.37726 -0.16583 0.27294
|
|
4 4S 2.48893 -3.09771 -0.44650 4.54869 -2.92069
|
|
5 5S 0.50512 0.04903 -0.23402 0.41848 -0.31329
|
|
6 6PX 0.02393 -0.13301 -0.09285 -0.01825 -0.36097
|
|
7 6PY -0.07262 0.32377 -0.00343 -0.10545 0.20544
|
|
8 6PZ 0.10385 0.24353 0.14980 -0.14202 0.13078
|
|
9 7PX 0.21756 0.57331 -1.13128 -0.15879 -0.22874
|
|
10 7PY 0.75260 -1.08801 0.00422 0.30047 -0.68246
|
|
11 7PZ 0.63535 0.06160 -1.25289 0.33933 -1.32814
|
|
12 8PX 1.37847 3.16298 -1.16253 -1.76554 -0.42763
|
|
13 8PY -0.50561 0.68971 -3.53138 0.17747 0.44906
|
|
14 8PZ 0.86320 0.72754 -4.37325 1.72163 -2.99920
|
|
15 9PX 0.13189 0.12518 -0.27646 -0.38800 -0.33924
|
|
16 9PY -0.20930 0.11783 -0.23321 -0.01311 0.06680
|
|
17 9PZ 0.10761 0.25740 -0.48204 -0.13538 -0.32592
|
|
18 10D 0 -0.05453 -0.09369 0.11646 0.06532 0.10197
|
|
19 10D+1 -0.00341 -0.06878 0.02553 -0.03716 -0.08164
|
|
20 10D-1 -0.10991 -0.15847 0.06044 -0.06776 0.12077
|
|
21 10D+2 -0.06319 -0.03617 -0.04011 -0.04232 -0.10592
|
|
22 10D-2 0.03209 0.00934 0.12559 0.12008 0.00304
|
|
23 11D 0 0.11349 0.65086 -0.79764 -0.62235 -0.85666
|
|
24 11D+1 0.07716 -0.21248 -0.42783 0.24992 -0.02068
|
|
25 11D-1 0.32467 0.00168 -0.28289 0.48361 -0.32020
|
|
26 11D+2 -0.02196 -0.04191 0.59722 0.56985 0.46770
|
|
27 11D-2 0.02579 -0.14765 -0.29319 0.12101 -0.25741
|
|
28 12D 0 -0.02140 0.64700 -1.05200 -0.05807 -0.69217
|
|
29 12D+1 -0.04058 -0.31621 -0.29069 -0.04764 -0.17414
|
|
30 12D-1 -0.21118 0.00250 0.28573 -0.24418 0.22645
|
|
31 12D+2 -0.22415 0.04077 -0.39381 0.64449 0.38026
|
|
32 12D-2 -0.20358 -1.21967 0.24505 0.68624 -0.54956
|
|
33 13F 0 0.20675 -0.13634 0.18569 -0.02000 0.06164
|
|
34 13F+1 0.19325 0.15598 0.14281 -0.04670 0.06460
|
|
35 13F-1 0.35252 0.18467 -0.17548 0.05018 -0.03813
|
|
36 13F+2 -0.01236 -0.26068 -0.17226 -0.06095 -0.09320
|
|
37 13F-2 -0.06224 0.10513 0.18287 -0.15547 0.00340
|
|
38 13F+3 -0.03281 0.06444 -0.15683 0.06270 -0.06540
|
|
39 13F-3 -0.09436 0.17631 0.15333 0.00834 0.22415
|
|
40 14F 0 -0.20784 0.18109 -0.29144 -0.24579 -0.28680
|
|
41 14F+1 -0.08958 -0.41828 -0.17353 0.46564 -0.22371
|
|
42 14F-1 -0.07215 -0.39741 -0.14322 -0.01769 -0.09583
|
|
43 14F+2 -0.02365 0.35265 0.60574 -0.05698 0.10097
|
|
44 14F-2 0.88507 -0.58619 -0.42189 0.21250 0.14526
|
|
45 14F+3 -0.21534 0.01832 0.24182 -0.24828 -0.39784
|
|
46 14F-3 0.22935 -0.48706 -0.16687 0.03042 -0.36839
|
|
47 2 N 1S -0.01883 -0.01208 0.00562 -0.00061 -0.02168
|
|
48 2S 0.19528 0.55267 -0.43923 0.10307 0.26351
|
|
49 3S 0.11862 0.42485 -0.37726 0.16583 0.27294
|
|
50 4S 2.48893 -3.09771 0.44650 -4.54869 -2.92069
|
|
51 5S 0.50512 0.04903 0.23402 -0.41848 -0.31329
|
|
52 6PX -0.02393 0.13301 -0.09285 -0.01825 0.36097
|
|
53 6PY 0.07262 -0.32377 -0.00343 -0.10545 -0.20544
|
|
54 6PZ 0.10385 0.24353 -0.14980 0.14202 0.13078
|
|
55 7PX -0.21756 -0.57331 -1.13128 -0.15879 0.22874
|
|
56 7PY -0.75260 1.08801 0.00422 0.30047 0.68246
|
|
57 7PZ 0.63535 0.06160 1.25289 -0.33933 -1.32814
|
|
58 8PX -1.37847 -3.16298 -1.16253 -1.76554 0.42763
|
|
59 8PY 0.50561 -0.68971 -3.53138 0.17747 -0.44906
|
|
60 8PZ 0.86320 0.72754 4.37325 -1.72163 -2.99920
|
|
61 9PX -0.13189 -0.12518 -0.27646 -0.38800 0.33924
|
|
62 9PY 0.20930 -0.11783 -0.23321 -0.01311 -0.06680
|
|
63 9PZ 0.10761 0.25740 0.48204 0.13538 -0.32592
|
|
64 10D 0 -0.05453 -0.09369 -0.11646 -0.06532 0.10197
|
|
65 10D+1 0.00341 0.06878 0.02553 -0.03716 0.08164
|
|
66 10D-1 0.10991 0.15847 0.06044 -0.06776 -0.12077
|
|
67 10D+2 -0.06319 -0.03617 0.04011 0.04232 -0.10592
|
|
68 10D-2 0.03209 0.00934 -0.12559 -0.12008 0.00304
|
|
69 11D 0 0.11349 0.65086 0.79764 0.62235 -0.85666
|
|
70 11D+1 -0.07716 0.21248 -0.42783 0.24992 0.02068
|
|
71 11D-1 -0.32467 -0.00168 -0.28289 0.48361 0.32020
|
|
72 11D+2 -0.02196 -0.04191 -0.59722 -0.56985 0.46770
|
|
73 11D-2 0.02579 -0.14765 0.29319 -0.12101 -0.25741
|
|
74 12D 0 -0.02140 0.64700 1.05200 0.05807 -0.69217
|
|
75 12D+1 0.04058 0.31621 -0.29069 -0.04764 0.17414
|
|
76 12D-1 0.21118 -0.00250 0.28573 -0.24418 -0.22645
|
|
77 12D+2 -0.22415 0.04077 0.39381 -0.64449 0.38026
|
|
78 12D-2 -0.20358 -1.21967 -0.24505 -0.68624 -0.54956
|
|
79 13F 0 0.20675 -0.13634 -0.18569 0.02000 0.06164
|
|
80 13F+1 -0.19325 -0.15598 0.14281 -0.04670 -0.06460
|
|
81 13F-1 -0.35252 -0.18467 -0.17548 0.05018 0.03813
|
|
82 13F+2 -0.01236 -0.26068 0.17226 0.06095 -0.09320
|
|
83 13F-2 -0.06224 0.10513 -0.18287 0.15547 0.00340
|
|
84 13F+3 0.03281 -0.06444 -0.15683 0.06270 0.06540
|
|
85 13F-3 0.09436 -0.17631 0.15333 0.00834 -0.22415
|
|
86 14F 0 -0.20784 0.18109 0.29144 0.24579 -0.28680
|
|
87 14F+1 0.08958 0.41828 -0.17353 0.46564 0.22371
|
|
88 14F-1 0.07215 0.39741 -0.14322 -0.01769 0.09583
|
|
89 14F+2 -0.02365 0.35265 -0.60574 0.05698 0.10097
|
|
90 14F-2 0.88507 -0.58619 0.42189 -0.21250 0.14526
|
|
91 14F+3 0.21534 -0.01832 0.24182 -0.24828 0.39784
|
|
92 14F-3 -0.22935 0.48706 -0.16687 0.03042 0.36839
|
|
93 3 H 1S 0.05609 0.11428 -0.04063 0.11334 -0.19409
|
|
94 2S -2.34072 -0.01067 4.96881 -1.85639 4.27588
|
|
95 3S -1.81712 0.11886 3.65080 -0.62118 2.97506
|
|
96 4S -0.11312 -0.08573 0.36985 0.15423 0.22602
|
|
97 5PX 0.10955 0.03091 0.02578 -0.20640 -0.02753
|
|
98 5PY -0.26709 0.04968 -0.35057 0.33898 0.40500
|
|
99 5PZ 0.03229 0.13923 -0.12194 -0.06661 -0.29088
|
|
100 6PX -0.19719 0.40820 -0.42647 -0.06371 -0.63418
|
|
101 6PY 0.63472 0.40057 0.04862 -0.67347 -1.81686
|
|
102 6PZ 1.46699 -0.44270 -1.36639 0.86981 -0.88027
|
|
103 7PX 0.01981 0.01915 -0.37347 0.27328 -0.22234
|
|
104 7PY 0.43018 -0.10006 -0.37649 -0.05399 -0.57210
|
|
105 7PZ 0.46320 -0.48969 -0.57277 0.33775 -0.54565
|
|
106 8D 0 -0.54095 -0.02812 0.23386 -0.21029 -0.02117
|
|
107 8D+1 -0.08171 -0.23026 0.07574 0.10901 0.17332
|
|
108 8D-1 -0.07213 -0.41399 0.12407 0.24108 0.34457
|
|
109 8D+2 -0.04532 0.02534 -0.15053 -0.03707 -0.24689
|
|
110 8D-2 -0.28868 -0.13080 -0.00918 0.27495 0.06973
|
|
111 9D 0 -0.00770 0.17908 0.09162 -0.30248 -0.15525
|
|
112 9D+1 0.13513 0.03027 0.06239 0.00010 0.11102
|
|
113 9D-1 -0.10997 0.16776 -0.30194 0.13371 0.13024
|
|
114 9D+2 0.10838 -0.08583 0.20161 -0.29882 -0.08962
|
|
115 9D-2 -0.01029 0.14893 0.01893 -0.17256 0.10017
|
|
116 4 H 1S -0.17350 -0.06203 0.20354 -0.05763 0.00970
|
|
117 2S 0.01947 3.15110 -1.68183 -2.55638 -1.16061
|
|
118 3S 0.42728 0.24170 -1.85717 -1.00511 -2.08803
|
|
119 4S 0.06358 0.10499 -0.22140 -0.24218 -0.17583
|
|
120 5PX -0.06192 0.14766 0.05869 -0.38501 -0.11692
|
|
121 5PY -0.19192 0.28475 -0.31551 -0.45180 -0.01337
|
|
122 5PZ -0.07363 0.07585 -0.23166 0.19759 -0.17022
|
|
123 6PX -0.03231 0.61305 -1.48196 0.20072 -0.49844
|
|
124 6PY 0.20272 -0.71651 1.05141 1.39091 0.56443
|
|
125 6PZ 0.20388 0.00355 -0.47955 -0.92778 0.15668
|
|
126 7PX 0.14113 0.08304 -0.43967 0.25824 -0.33405
|
|
127 7PY 0.11195 -0.14871 0.33038 0.54896 0.19515
|
|
128 7PZ 0.18463 -0.17046 -0.28213 -0.05057 -0.06227
|
|
129 8D 0 0.03172 -0.18651 0.24004 0.10929 0.12715
|
|
130 8D+1 0.09503 -0.03435 -0.29908 -0.22517 -0.08911
|
|
131 8D-1 0.44082 -0.16078 0.04939 0.16124 0.19781
|
|
132 8D+2 -0.04664 -0.17020 -0.29789 0.30582 -0.39848
|
|
133 8D-2 -0.12158 0.00316 0.44728 0.29844 0.37159
|
|
134 9D 0 0.04784 0.06787 0.12910 -0.17234 0.09935
|
|
135 9D+1 0.15225 -0.01794 -0.11913 -0.00259 0.12277
|
|
136 9D-1 -0.02475 0.00389 -0.00561 0.16037 -0.11796
|
|
137 9D+2 0.12547 0.11213 -0.08641 0.35388 0.19946
|
|
138 9D-2 0.15357 -0.04544 0.15836 -0.02297 0.01839
|
|
139 5 H 1S 0.05609 0.11428 0.04063 -0.11334 -0.19409
|
|
140 2S -2.34072 -0.01067 -4.96881 1.85639 4.27588
|
|
141 3S -1.81712 0.11886 -3.65080 0.62118 2.97506
|
|
142 4S -0.11312 -0.08573 -0.36985 -0.15423 0.22602
|
|
143 5PX -0.10955 -0.03091 0.02578 -0.20640 0.02753
|
|
144 5PY 0.26709 -0.04968 -0.35057 0.33898 -0.40500
|
|
145 5PZ 0.03229 0.13923 0.12194 0.06661 -0.29088
|
|
146 6PX 0.19719 -0.40820 -0.42647 -0.06371 0.63418
|
|
147 6PY -0.63472 -0.40057 0.04862 -0.67347 1.81686
|
|
148 6PZ 1.46699 -0.44270 1.36639 -0.86981 -0.88027
|
|
149 7PX -0.01981 -0.01915 -0.37347 0.27328 0.22234
|
|
150 7PY -0.43018 0.10006 -0.37649 -0.05399 0.57210
|
|
151 7PZ 0.46320 -0.48969 0.57277 -0.33775 -0.54565
|
|
152 8D 0 -0.54095 -0.02812 -0.23386 0.21029 -0.02117
|
|
153 8D+1 0.08171 0.23026 0.07574 0.10901 -0.17332
|
|
154 8D-1 0.07213 0.41399 0.12407 0.24108 -0.34457
|
|
155 8D+2 -0.04532 0.02534 0.15053 0.03707 -0.24689
|
|
156 8D-2 -0.28868 -0.13080 0.00918 -0.27495 0.06973
|
|
157 9D 0 -0.00770 0.17908 -0.09162 0.30248 -0.15525
|
|
158 9D+1 -0.13513 -0.03027 0.06239 0.00010 -0.11102
|
|
159 9D-1 0.10997 -0.16776 -0.30194 0.13371 -0.13024
|
|
160 9D+2 0.10838 -0.08583 -0.20161 0.29882 -0.08962
|
|
161 9D-2 -0.01029 0.14893 -0.01893 0.17256 0.10017
|
|
162 6 H 1S -0.17350 -0.06203 -0.20354 0.05763 0.00970
|
|
163 2S 0.01947 3.15110 1.68183 2.55638 -1.16061
|
|
164 3S 0.42728 0.24170 1.85717 1.00511 -2.08803
|
|
165 4S 0.06358 0.10499 0.22140 0.24218 -0.17583
|
|
166 5PX 0.06192 -0.14766 0.05869 -0.38501 0.11692
|
|
167 5PY 0.19192 -0.28475 -0.31551 -0.45180 0.01337
|
|
168 5PZ -0.07363 0.07585 0.23166 -0.19759 -0.17022
|
|
169 6PX 0.03231 -0.61305 -1.48196 0.20072 0.49844
|
|
170 6PY -0.20272 0.71651 1.05141 1.39091 -0.56443
|
|
171 6PZ 0.20388 0.00355 0.47955 0.92778 0.15668
|
|
172 7PX -0.14113 -0.08304 -0.43967 0.25824 0.33405
|
|
173 7PY -0.11195 0.14871 0.33038 0.54896 -0.19515
|
|
174 7PZ 0.18463 -0.17046 0.28213 0.05057 -0.06227
|
|
175 8D 0 0.03172 -0.18651 -0.24004 -0.10929 0.12715
|
|
176 8D+1 -0.09503 0.03435 -0.29908 -0.22517 0.08911
|
|
177 8D-1 -0.44082 0.16078 0.04939 0.16124 -0.19781
|
|
178 8D+2 -0.04664 -0.17020 0.29789 -0.30582 -0.39848
|
|
179 8D-2 -0.12158 0.00316 -0.44728 -0.29844 0.37159
|
|
180 9D 0 0.04784 0.06787 -0.12910 0.17234 0.09935
|
|
181 9D+1 -0.15225 0.01794 -0.11913 -0.00259 -0.12277
|
|
182 9D-1 0.02475 -0.00389 -0.00561 0.16037 0.11796
|
|
183 9D+2 0.12547 0.11213 0.08641 -0.35388 0.19946
|
|
184 9D-2 0.15357 -0.04544 -0.15836 0.02297 0.01839
|
|
146 147 148 149 150
|
|
V V V V V
|
|
Eigenvalues -- 4.84634 4.88228 4.91447 4.94843 4.97186
|
|
1 1 N 1S -0.04549 -0.01782 -0.01844 -0.02402 -0.00281
|
|
2 2S -0.04113 -0.13037 0.14068 0.03028 -0.11609
|
|
3 3S -0.09186 -0.07428 0.10675 -0.00857 -0.12490
|
|
4 4S 2.14781 1.29209 2.23855 3.84208 1.63286
|
|
5 5S 2.67537 0.27977 0.42343 2.39403 0.13860
|
|
6 6PX 0.05052 0.24920 -0.12332 0.01313 -0.21553
|
|
7 6PY 0.29380 0.04401 0.07165 0.23270 -0.08351
|
|
8 6PZ -0.01789 0.02293 0.12940 0.10518 -0.00840
|
|
9 7PX -1.29768 -0.16391 0.86968 0.54936 1.25828
|
|
10 7PY -0.44288 -0.29268 -0.02389 -0.39054 0.76329
|
|
11 7PZ -0.53005 0.00725 0.56816 0.86281 0.62564
|
|
12 8PX -1.98726 -1.04919 1.67911 -0.90181 -1.10656
|
|
13 8PY 4.15517 2.58207 -2.00092 -1.12376 2.16733
|
|
14 8PZ 1.72403 -0.06078 1.22553 1.21603 -0.15017
|
|
15 9PX -0.27496 -0.24815 0.21019 -0.15733 -0.22779
|
|
16 9PY 0.02397 0.42266 -0.29727 -0.44838 0.35223
|
|
17 9PZ 0.29619 -0.06526 0.04638 0.16538 -0.07303
|
|
18 10D 0 -0.00352 -0.03872 -0.10339 -0.17696 -0.04772
|
|
19 10D+1 -0.08607 -0.02359 -0.06565 -0.02807 -0.06280
|
|
20 10D-1 -0.09278 0.06308 0.03732 -0.03171 -0.03862
|
|
21 10D+2 -0.23100 -0.01281 0.03577 -0.06359 0.16476
|
|
22 10D-2 0.06565 0.11709 0.04109 0.02561 0.05849
|
|
23 11D 0 -0.74352 -0.23987 -0.16872 0.86601 0.61527
|
|
24 11D+1 0.20985 0.04505 0.17526 -0.08529 0.18630
|
|
25 11D-1 0.17764 -0.15850 0.34809 0.90578 0.47404
|
|
26 11D+2 0.13373 0.28662 -0.13263 -0.59396 -1.19653
|
|
27 11D-2 -0.52237 0.04446 0.02821 0.14470 -0.24975
|
|
28 12D 0 0.44739 -0.10620 -0.28815 0.34374 0.11301
|
|
29 12D+1 0.15088 0.23841 -0.03429 -0.08439 -0.05902
|
|
30 12D-1 0.52670 0.22853 -0.28990 0.04680 0.36030
|
|
31 12D+2 0.71164 0.52648 -0.00570 -0.02564 0.06952
|
|
32 12D-2 -0.48988 -0.41369 -0.05663 -0.16354 0.06459
|
|
33 13F 0 -0.02628 0.00113 0.24666 0.17915 0.12186
|
|
34 13F+1 0.14293 -0.27907 0.19354 0.15522 -0.01052
|
|
35 13F-1 -0.24810 0.24515 0.04666 0.02703 -0.02017
|
|
36 13F+2 -0.00967 0.27060 -0.03914 -0.11742 -0.08582
|
|
37 13F-2 0.07108 0.03637 0.05084 0.10226 0.02811
|
|
38 13F+3 -0.01862 0.15602 0.20070 0.13070 0.03726
|
|
39 13F-3 -0.01369 0.00767 -0.05161 -0.27191 -0.21440
|
|
40 14F 0 -0.01136 -0.06906 -0.40215 0.33847 -0.00046
|
|
41 14F+1 0.05453 0.67826 0.29132 -0.37810 -0.41901
|
|
42 14F-1 0.69751 -0.35378 -0.23312 0.29851 0.26403
|
|
43 14F+2 -0.46645 0.03402 0.74940 -0.09013 -0.38970
|
|
44 14F-2 0.12340 0.15562 0.00345 -0.19864 0.08018
|
|
45 14F+3 -0.15986 0.21730 -0.09223 -0.13627 0.34818
|
|
46 14F-3 0.21190 0.18981 0.27610 0.22255 0.26306
|
|
47 2 N 1S 0.04549 -0.01782 0.01844 0.02402 -0.00281
|
|
48 2S 0.04113 -0.13037 -0.14068 -0.03028 -0.11609
|
|
49 3S 0.09186 -0.07428 -0.10675 0.00857 -0.12490
|
|
50 4S -2.14781 1.29209 -2.23855 -3.84208 1.63286
|
|
51 5S -2.67537 0.27977 -0.42343 -2.39403 0.13860
|
|
52 6PX 0.05052 -0.24920 -0.12332 0.01313 0.21553
|
|
53 6PY 0.29380 -0.04401 0.07165 0.23270 0.08351
|
|
54 6PZ 0.01789 0.02293 -0.12940 -0.10518 -0.00840
|
|
55 7PX -1.29768 0.16391 0.86968 0.54936 -1.25828
|
|
56 7PY -0.44288 0.29268 -0.02389 -0.39054 -0.76329
|
|
57 7PZ 0.53005 0.00725 -0.56816 -0.86281 0.62564
|
|
58 8PX -1.98726 1.04919 1.67911 -0.90181 1.10656
|
|
59 8PY 4.15517 -2.58207 -2.00092 -1.12376 -2.16733
|
|
60 8PZ -1.72403 -0.06078 -1.22553 -1.21603 -0.15017
|
|
61 9PX -0.27496 0.24815 0.21019 -0.15733 0.22779
|
|
62 9PY 0.02397 -0.42266 -0.29727 -0.44838 -0.35223
|
|
63 9PZ -0.29619 -0.06526 -0.04638 -0.16538 -0.07303
|
|
64 10D 0 0.00352 -0.03872 0.10339 0.17696 -0.04772
|
|
65 10D+1 -0.08607 0.02359 -0.06565 -0.02807 0.06280
|
|
66 10D-1 -0.09278 -0.06308 0.03732 -0.03171 0.03862
|
|
67 10D+2 0.23100 -0.01281 -0.03577 0.06359 0.16476
|
|
68 10D-2 -0.06565 0.11709 -0.04109 -0.02561 0.05849
|
|
69 11D 0 0.74352 -0.23987 0.16872 -0.86601 0.61527
|
|
70 11D+1 0.20985 -0.04505 0.17526 -0.08529 -0.18630
|
|
71 11D-1 0.17764 0.15850 0.34809 0.90578 -0.47404
|
|
72 11D+2 -0.13373 0.28662 0.13263 0.59396 -1.19653
|
|
73 11D-2 0.52237 0.04446 -0.02821 -0.14470 -0.24975
|
|
74 12D 0 -0.44739 -0.10620 0.28815 -0.34374 0.11301
|
|
75 12D+1 0.15088 -0.23841 -0.03429 -0.08439 0.05902
|
|
76 12D-1 0.52670 -0.22853 -0.28990 0.04680 -0.36030
|
|
77 12D+2 -0.71164 0.52648 0.00570 0.02564 0.06952
|
|
78 12D-2 0.48988 -0.41369 0.05663 0.16354 0.06459
|
|
79 13F 0 0.02628 0.00113 -0.24666 -0.17915 0.12186
|
|
80 13F+1 0.14293 0.27907 0.19354 0.15522 0.01052
|
|
81 13F-1 -0.24810 -0.24515 0.04666 0.02703 0.02017
|
|
82 13F+2 0.00967 0.27060 0.03914 0.11742 -0.08582
|
|
83 13F-2 -0.07108 0.03637 -0.05084 -0.10226 0.02811
|
|
84 13F+3 -0.01862 -0.15602 0.20070 0.13070 -0.03726
|
|
85 13F-3 -0.01369 -0.00767 -0.05161 -0.27191 0.21440
|
|
86 14F 0 0.01136 -0.06906 0.40215 -0.33847 -0.00046
|
|
87 14F+1 0.05453 -0.67826 0.29132 -0.37810 0.41901
|
|
88 14F-1 0.69751 0.35378 -0.23312 0.29851 -0.26403
|
|
89 14F+2 0.46645 0.03402 -0.74940 0.09013 -0.38970
|
|
90 14F-2 -0.12340 0.15562 -0.00345 0.19864 0.08018
|
|
91 14F+3 -0.15986 -0.21730 -0.09223 -0.13627 -0.34818
|
|
92 14F-3 0.21190 -0.18981 0.27610 0.22255 -0.26306
|
|
93 3 H 1S -0.07485 -0.01965 0.18095 -0.00094 -0.01373
|
|
94 2S -1.39377 0.18056 -1.11204 -3.35829 -2.16558
|
|
95 3S -0.96326 0.14323 -1.14275 -1.10726 -1.23466
|
|
96 4S -0.02141 0.03696 -0.04672 0.05978 -0.03524
|
|
97 5PX 0.02453 -0.03918 0.30294 -0.29818 -0.32127
|
|
98 5PY 0.24786 0.32186 -0.36214 -0.01866 0.37002
|
|
99 5PZ 0.23130 -0.06842 0.04192 0.23285 -0.00059
|
|
100 6PX 0.05301 -0.49521 -1.26976 1.87221 1.56698
|
|
101 6PY -1.27832 -0.51767 1.15416 0.54633 -0.81569
|
|
102 6PZ -0.61375 0.00078 0.93292 1.08974 1.41484
|
|
103 7PX 0.04018 -0.12089 -0.15035 0.48773 0.52608
|
|
104 7PY -0.34755 -0.16022 0.58310 0.07896 -0.21776
|
|
105 7PZ -0.21159 0.00681 0.26842 -0.03840 0.54616
|
|
106 8D 0 -0.02074 -0.09655 -0.41618 -0.31036 -0.31539
|
|
107 8D+1 -0.05061 0.13392 0.27580 -0.63835 -0.46798
|
|
108 8D-1 0.33379 -0.07290 -0.32741 -0.11374 0.14548
|
|
109 8D+2 0.10606 -0.22423 0.06277 -0.08501 -0.03572
|
|
110 8D-2 0.05469 0.01307 0.24795 -0.18150 0.00386
|
|
111 9D 0 0.27986 0.03198 0.00629 0.14283 -0.22579
|
|
112 9D+1 0.26531 0.05900 0.36138 -0.32810 -0.38230
|
|
113 9D-1 0.40291 0.05801 -0.30940 -0.06371 0.07818
|
|
114 9D+2 -0.24886 0.09293 0.15287 -0.24024 -0.32381
|
|
115 9D-2 0.17646 0.10139 0.01250 -0.15993 -0.16606
|
|
116 4 H 1S 0.02069 -0.16967 -0.09843 0.05470 0.15049
|
|
117 2S -4.04369 -1.12242 1.01531 0.70781 1.02169
|
|
118 3S -2.26887 -0.80808 1.70844 0.27681 0.57569
|
|
119 4S -0.20833 -0.08709 0.19933 -0.00609 -0.00588
|
|
120 5PX -0.26207 -0.06018 -0.05679 -0.10069 0.09604
|
|
121 5PY 0.42291 0.64487 0.09566 -0.24732 0.15625
|
|
122 5PZ 0.20533 -0.01814 0.16698 -0.19925 -0.25016
|
|
123 6PX -1.28667 0.16003 0.62661 1.02508 0.56680
|
|
124 6PY -0.29470 -1.51432 -0.64401 0.29267 -1.48582
|
|
125 6PZ -0.76352 -0.35321 -0.98908 0.91575 1.53271
|
|
126 7PX -0.23735 -0.13169 0.44191 0.39189 0.14553
|
|
127 7PY -0.17766 -0.61268 -0.30079 0.01230 -0.41969
|
|
128 7PZ -0.22582 -0.10673 -0.05373 0.25461 0.42578
|
|
129 8D 0 0.20998 -0.09690 -0.03036 0.05146 0.11238
|
|
130 8D+1 -0.35698 -0.00636 -0.34300 0.23774 0.42908
|
|
131 8D-1 0.03052 0.16496 0.05203 -0.16426 -0.31757
|
|
132 8D+2 -0.44425 0.13423 0.13712 0.24478 -0.09839
|
|
133 8D-2 -0.00296 -0.15849 -0.28276 0.02623 -0.41271
|
|
134 9D 0 -0.28466 -0.10942 -0.23187 -0.17392 -0.07729
|
|
135 9D+1 -0.02346 -0.09977 -0.15192 0.46194 0.50015
|
|
136 9D-1 -0.06989 -0.22629 0.04577 -0.06674 -0.30281
|
|
137 9D+2 0.02780 -0.17723 -0.10819 0.25834 -0.14811
|
|
138 9D-2 -0.16188 -0.52139 -0.10845 0.08847 -0.32424
|
|
139 5 H 1S 0.07485 -0.01965 -0.18095 0.00094 -0.01373
|
|
140 2S 1.39377 0.18056 1.11204 3.35829 -2.16558
|
|
141 3S 0.96326 0.14323 1.14275 1.10726 -1.23466
|
|
142 4S 0.02141 0.03696 0.04672 -0.05978 -0.03524
|
|
143 5PX 0.02453 0.03918 0.30294 -0.29818 0.32127
|
|
144 5PY 0.24786 -0.32186 -0.36214 -0.01866 -0.37002
|
|
145 5PZ -0.23130 -0.06842 -0.04192 -0.23285 -0.00059
|
|
146 6PX 0.05301 0.49521 -1.26976 1.87221 -1.56698
|
|
147 6PY -1.27832 0.51767 1.15416 0.54633 0.81569
|
|
148 6PZ 0.61375 0.00078 -0.93292 -1.08974 1.41484
|
|
149 7PX 0.04018 0.12089 -0.15035 0.48773 -0.52608
|
|
150 7PY -0.34755 0.16022 0.58310 0.07896 0.21776
|
|
151 7PZ 0.21159 0.00681 -0.26842 0.03840 0.54616
|
|
152 8D 0 0.02074 -0.09655 0.41618 0.31036 -0.31539
|
|
153 8D+1 -0.05061 -0.13392 0.27580 -0.63835 0.46798
|
|
154 8D-1 0.33379 0.07290 -0.32741 -0.11374 -0.14548
|
|
155 8D+2 -0.10606 -0.22423 -0.06277 0.08501 -0.03572
|
|
156 8D-2 -0.05469 0.01307 -0.24795 0.18150 0.00386
|
|
157 9D 0 -0.27986 0.03198 -0.00629 -0.14283 -0.22579
|
|
158 9D+1 0.26531 -0.05900 0.36138 -0.32810 0.38230
|
|
159 9D-1 0.40291 -0.05801 -0.30940 -0.06371 -0.07818
|
|
160 9D+2 0.24886 0.09293 -0.15287 0.24024 -0.32381
|
|
161 9D-2 -0.17646 0.10139 -0.01250 0.15993 -0.16606
|
|
162 6 H 1S -0.02069 -0.16967 0.09843 -0.05470 0.15049
|
|
163 2S 4.04369 -1.12242 -1.01531 -0.70781 1.02169
|
|
164 3S 2.26887 -0.80808 -1.70844 -0.27681 0.57569
|
|
165 4S 0.20833 -0.08709 -0.19933 0.00609 -0.00588
|
|
166 5PX -0.26207 0.06018 -0.05679 -0.10069 -0.09604
|
|
167 5PY 0.42291 -0.64487 0.09566 -0.24732 -0.15625
|
|
168 5PZ -0.20533 -0.01814 -0.16698 0.19925 -0.25016
|
|
169 6PX -1.28667 -0.16003 0.62661 1.02508 -0.56680
|
|
170 6PY -0.29470 1.51432 -0.64401 0.29267 1.48582
|
|
171 6PZ 0.76352 -0.35321 0.98908 -0.91575 1.53271
|
|
172 7PX -0.23735 0.13169 0.44191 0.39189 -0.14553
|
|
173 7PY -0.17766 0.61268 -0.30079 0.01230 0.41969
|
|
174 7PZ 0.22582 -0.10673 0.05373 -0.25461 0.42578
|
|
175 8D 0 -0.20998 -0.09690 0.03036 -0.05146 0.11238
|
|
176 8D+1 -0.35698 0.00636 -0.34300 0.23774 -0.42908
|
|
177 8D-1 0.03052 -0.16496 0.05203 -0.16426 0.31757
|
|
178 8D+2 0.44425 0.13423 -0.13712 -0.24478 -0.09839
|
|
179 8D-2 0.00296 -0.15849 0.28276 -0.02623 -0.41271
|
|
180 9D 0 0.28466 -0.10942 0.23187 0.17392 -0.07729
|
|
181 9D+1 -0.02346 0.09977 -0.15192 0.46194 -0.50015
|
|
182 9D-1 -0.06989 0.22629 0.04577 -0.06674 0.30281
|
|
183 9D+2 -0.02780 -0.17723 0.10819 -0.25834 -0.14811
|
|
184 9D-2 0.16188 -0.52139 0.10845 -0.08847 -0.32424
|
|
151 152 153 154 155
|
|
V V V V V
|
|
Eigenvalues -- 4.98244 5.03872 5.14538 5.14646 5.17159
|
|
1 1 N 1S -0.03927 -0.03905 0.02384 -0.01032 -0.01764
|
|
2 2S 0.51498 0.04219 -0.04211 0.17519 -0.09881
|
|
3 3S 0.39724 0.02239 0.00984 0.11024 -0.21633
|
|
4 4S -1.14752 3.47878 -2.16023 5.83042 6.68686
|
|
5 5S -1.26931 0.40015 -0.12655 1.31766 1.00463
|
|
6 6PX -0.14204 0.02523 0.26985 0.25844 0.01507
|
|
7 6PY -0.15716 -0.10750 0.07642 -0.02953 -0.17520
|
|
8 6PZ 0.25391 -0.06777 0.26169 -0.11083 0.11288
|
|
9 7PX -0.08371 -0.15289 -1.57047 -1.46393 -0.97050
|
|
10 7PY 1.01446 0.16038 -0.53782 0.73317 1.05029
|
|
11 7PZ -0.30952 0.33545 -1.86373 0.38457 -0.73597
|
|
12 8PX 0.21681 -1.17577 -3.31272 -2.98346 -2.36784
|
|
13 8PY 2.00234 -0.88621 -0.48479 -2.47991 1.95664
|
|
14 8PZ -1.30585 -0.03080 -3.21612 -1.00873 0.65658
|
|
15 9PX 0.01205 0.10683 -0.39953 -0.22642 -0.07837
|
|
16 9PY 0.40909 -0.31971 -0.11176 -0.42032 0.08900
|
|
17 9PZ -0.04779 0.00169 -0.24602 -0.41012 0.15002
|
|
18 10D 0 -0.00028 -0.12769 0.23032 -0.03263 0.14606
|
|
19 10D+1 -0.16729 -0.06325 0.09208 -0.02254 -0.09760
|
|
20 10D-1 -0.04113 -0.00420 0.05500 -0.04772 -0.11819
|
|
21 10D+2 -0.04241 -0.18871 -0.09285 -0.24456 -0.09123
|
|
22 10D-2 0.05124 -0.03211 0.01946 0.09432 0.04614
|
|
23 11D 0 0.41860 0.85408 -0.93183 0.52913 -1.05504
|
|
24 11D+1 1.11563 1.12427 -0.67356 0.30230 1.04700
|
|
25 11D-1 -0.07244 0.13987 -0.88400 -0.77866 -0.14870
|
|
26 11D+2 0.51817 0.55080 0.41439 1.83711 0.64884
|
|
27 11D-2 0.01071 0.12346 -0.89333 -0.72478 -0.91061
|
|
28 12D 0 0.23386 0.13871 -0.35477 -0.48802 0.13866
|
|
29 12D+1 0.33424 0.56222 -0.33929 0.20440 0.62005
|
|
30 12D-1 0.07852 -0.31066 -0.59109 -0.79742 -0.17232
|
|
31 12D+2 0.25516 0.33649 0.39423 0.40115 0.82973
|
|
32 12D-2 0.20447 0.13248 -0.34224 -0.41725 0.15917
|
|
33 13F 0 0.06760 -0.10584 -0.07115 -0.04487 -0.16957
|
|
34 13F+1 0.21672 -0.15215 0.14774 0.07494 0.09299
|
|
35 13F-1 0.21756 0.28621 0.24864 0.22794 0.06504
|
|
36 13F+2 -0.11416 0.15114 0.13998 0.09295 -0.13315
|
|
37 13F-2 -0.35132 -0.15885 0.10719 0.12095 -0.21021
|
|
38 13F+3 -0.01656 -0.03473 -0.03287 0.13338 0.02135
|
|
39 13F-3 0.18709 0.27703 -0.24343 -0.22143 -0.08684
|
|
40 14F 0 0.27106 0.62086 0.10452 0.51403 0.04714
|
|
41 14F+1 -0.18059 0.00637 -0.55984 0.42038 0.83189
|
|
42 14F-1 -0.28658 0.04261 -0.49264 -1.24503 -0.16521
|
|
43 14F+2 -0.02393 -0.59315 -0.13588 0.51558 0.23838
|
|
44 14F-2 0.60693 0.26102 -0.47608 -0.22528 0.73169
|
|
45 14F+3 -0.02711 -0.43708 0.09744 -0.17567 0.01998
|
|
46 14F-3 -0.25335 -0.34142 0.21979 0.48893 0.80832
|
|
47 2 N 1S 0.03927 -0.03905 0.02384 0.01032 -0.01764
|
|
48 2S -0.51498 0.04219 -0.04211 -0.17519 -0.09881
|
|
49 3S -0.39724 0.02239 0.00984 -0.11024 -0.21633
|
|
50 4S 1.14752 3.47878 -2.16023 -5.83042 6.68686
|
|
51 5S 1.26931 0.40015 -0.12655 -1.31766 1.00463
|
|
52 6PX -0.14204 -0.02523 -0.26985 0.25844 -0.01507
|
|
53 6PY -0.15716 0.10750 -0.07642 -0.02953 0.17520
|
|
54 6PZ -0.25391 -0.06777 0.26169 0.11083 0.11288
|
|
55 7PX -0.08371 0.15289 1.57047 -1.46393 0.97050
|
|
56 7PY 1.01446 -0.16038 0.53782 0.73317 -1.05029
|
|
57 7PZ 0.30952 0.33545 -1.86373 -0.38457 -0.73597
|
|
58 8PX 0.21681 1.17577 3.31272 -2.98346 2.36784
|
|
59 8PY 2.00234 0.88621 0.48479 -2.47991 -1.95664
|
|
60 8PZ 1.30585 -0.03080 -3.21612 1.00873 0.65658
|
|
61 9PX 0.01205 -0.10683 0.39953 -0.22642 0.07837
|
|
62 9PY 0.40909 0.31971 0.11176 -0.42032 -0.08900
|
|
63 9PZ 0.04779 0.00169 -0.24602 0.41012 0.15002
|
|
64 10D 0 0.00028 -0.12769 0.23032 0.03263 0.14606
|
|
65 10D+1 -0.16729 0.06325 -0.09208 -0.02254 0.09760
|
|
66 10D-1 -0.04113 0.00420 -0.05500 -0.04772 0.11819
|
|
67 10D+2 0.04241 -0.18871 -0.09285 0.24456 -0.09123
|
|
68 10D-2 -0.05124 -0.03211 0.01946 -0.09432 0.04614
|
|
69 11D 0 -0.41860 0.85408 -0.93183 -0.52913 -1.05504
|
|
70 11D+1 1.11563 -1.12427 0.67356 0.30230 -1.04700
|
|
71 11D-1 -0.07244 -0.13987 0.88400 -0.77866 0.14870
|
|
72 11D+2 -0.51817 0.55080 0.41439 -1.83711 0.64884
|
|
73 11D-2 -0.01071 0.12346 -0.89333 0.72478 -0.91061
|
|
74 12D 0 -0.23386 0.13871 -0.35477 0.48802 0.13866
|
|
75 12D+1 0.33424 -0.56222 0.33929 0.20440 -0.62005
|
|
76 12D-1 0.07852 0.31066 0.59109 -0.79742 0.17232
|
|
77 12D+2 -0.25516 0.33649 0.39423 -0.40115 0.82973
|
|
78 12D-2 -0.20447 0.13248 -0.34224 0.41725 0.15917
|
|
79 13F 0 -0.06760 -0.10584 -0.07115 0.04487 -0.16957
|
|
80 13F+1 0.21672 0.15215 -0.14774 0.07494 -0.09299
|
|
81 13F-1 0.21756 -0.28621 -0.24864 0.22794 -0.06504
|
|
82 13F+2 0.11416 0.15114 0.13998 -0.09295 -0.13315
|
|
83 13F-2 0.35132 -0.15885 0.10719 -0.12095 -0.21021
|
|
84 13F+3 -0.01656 0.03473 0.03287 0.13338 -0.02135
|
|
85 13F-3 0.18709 -0.27703 0.24343 -0.22143 0.08684
|
|
86 14F 0 -0.27106 0.62086 0.10452 -0.51403 0.04714
|
|
87 14F+1 -0.18059 -0.00637 0.55984 0.42038 -0.83189
|
|
88 14F-1 -0.28658 -0.04261 0.49264 -1.24503 0.16521
|
|
89 14F+2 0.02393 -0.59315 -0.13588 -0.51558 0.23838
|
|
90 14F-2 -0.60693 0.26102 -0.47608 0.22528 0.73169
|
|
91 14F+3 -0.02711 0.43708 -0.09744 -0.17567 -0.01998
|
|
92 14F-3 -0.25335 0.34142 -0.21979 0.48893 -0.80832
|
|
93 3 H 1S -0.13433 -0.25674 0.11380 0.11653 0.04445
|
|
94 2S -0.47773 -2.40948 5.58058 0.56575 -1.02093
|
|
95 3S -0.45596 0.04920 3.91569 1.79912 -0.18024
|
|
96 4S -0.07782 0.00023 0.25168 0.21752 -0.04977
|
|
97 5PX -0.01271 -0.15539 -0.20955 -0.05940 0.07550
|
|
98 5PY 0.19892 -0.00687 -0.16813 -0.07005 -0.12088
|
|
99 5PZ -0.02263 0.32886 -0.24656 -0.02520 0.14103
|
|
100 6PX -0.41368 0.57676 0.69105 -0.22654 -1.71461
|
|
101 6PY 0.11348 0.85280 -0.40571 2.28726 0.16620
|
|
102 6PZ 0.64141 0.39239 -2.19877 -0.33102 -0.15823
|
|
103 7PX -0.14282 -0.08703 -0.17617 -0.23207 -0.55350
|
|
104 7PY 0.08830 0.23678 -0.15338 0.54854 0.09942
|
|
105 7PZ 0.19224 -0.21877 -1.06934 -0.51392 -0.22732
|
|
106 8D 0 -0.33746 -0.03688 0.59890 0.37435 -0.13950
|
|
107 8D+1 0.04240 -0.07235 -0.21368 0.05415 0.38864
|
|
108 8D-1 -0.26159 -0.11192 0.18034 -0.65634 0.06393
|
|
109 8D+2 0.10072 0.08534 -0.06596 0.16442 0.18057
|
|
110 8D-2 -0.05930 -0.06334 -0.05175 -0.12524 0.38676
|
|
111 9D 0 -0.12158 0.18122 0.13971 0.13550 0.10300
|
|
112 9D+1 0.11582 -0.13649 -0.10185 0.11707 0.60944
|
|
113 9D-1 0.06750 0.02368 0.01376 -0.43230 0.10182
|
|
114 9D+2 0.10376 0.11886 -0.04720 0.29608 0.04031
|
|
115 9D-2 -0.09817 -0.12717 -0.14239 -0.19867 0.03522
|
|
116 4 H 1S -0.10784 -0.10108 0.08290 -0.11436 -0.25461
|
|
117 2S -0.96892 -1.83565 -2.78392 -5.05543 -5.65532
|
|
118 3S -0.62188 -1.11701 -3.52743 -3.10474 -2.64168
|
|
119 4S -0.06141 -0.01300 -0.23934 -0.16064 -0.04300
|
|
120 5PX -0.01335 -0.29174 -0.03997 -0.31259 -0.24041
|
|
121 5PY 0.14185 -0.26175 0.04975 -0.11954 0.28831
|
|
122 5PZ -0.08924 -0.18573 -0.16926 -0.05767 0.11903
|
|
123 6PX -0.92604 -0.05197 -1.29315 -1.34732 -2.12042
|
|
124 6PY 0.03485 1.49977 -0.00669 0.75588 -0.84667
|
|
125 6PZ 1.08574 1.48551 -0.03227 -0.81551 -0.91100
|
|
126 7PX -0.28002 -0.05682 -0.96199 -0.71151 -0.56386
|
|
127 7PY 0.07952 0.61305 0.18594 0.27381 -0.01840
|
|
128 7PZ 0.19392 0.14081 -0.39694 -0.21449 -0.43351
|
|
129 8D 0 0.33121 0.11923 0.07344 0.11085 0.37453
|
|
130 8D+1 0.28326 0.48616 0.04395 -0.18025 -0.19151
|
|
131 8D-1 -0.02856 -0.21983 -0.02195 0.22745 -0.10977
|
|
132 8D+2 -0.35981 -0.06266 -0.18290 -0.19113 -0.48523
|
|
133 8D-2 0.19891 0.30255 0.04614 0.14429 -0.20078
|
|
134 9D 0 0.09391 0.16579 -0.03608 -0.00247 -0.19719
|
|
135 9D+1 0.23301 0.39553 -0.12337 -0.17210 -0.20696
|
|
136 9D-1 0.03843 0.10348 -0.12637 -0.03425 0.14159
|
|
137 9D+2 -0.14219 0.44295 -0.25424 0.14499 -0.31931
|
|
138 9D-2 -0.06436 0.25665 0.05464 0.08810 -0.28450
|
|
139 5 H 1S 0.13433 -0.25674 0.11380 -0.11653 0.04445
|
|
140 2S 0.47773 -2.40948 5.58058 -0.56575 -1.02093
|
|
141 3S 0.45596 0.04920 3.91569 -1.79912 -0.18024
|
|
142 4S 0.07782 0.00023 0.25168 -0.21752 -0.04977
|
|
143 5PX -0.01271 0.15539 0.20955 -0.05940 -0.07550
|
|
144 5PY 0.19892 0.00687 0.16813 -0.07005 0.12088
|
|
145 5PZ 0.02263 0.32886 -0.24656 0.02520 0.14103
|
|
146 6PX -0.41368 -0.57676 -0.69105 -0.22654 1.71461
|
|
147 6PY 0.11348 -0.85280 0.40571 2.28726 -0.16620
|
|
148 6PZ -0.64141 0.39239 -2.19877 0.33102 -0.15823
|
|
149 7PX -0.14282 0.08703 0.17617 -0.23207 0.55350
|
|
150 7PY 0.08830 -0.23678 0.15338 0.54854 -0.09942
|
|
151 7PZ -0.19224 -0.21877 -1.06934 0.51392 -0.22732
|
|
152 8D 0 0.33746 -0.03688 0.59890 -0.37435 -0.13950
|
|
153 8D+1 0.04240 0.07235 0.21368 0.05415 -0.38864
|
|
154 8D-1 -0.26159 0.11192 -0.18034 -0.65634 -0.06393
|
|
155 8D+2 -0.10072 0.08534 -0.06596 -0.16442 0.18057
|
|
156 8D-2 0.05930 -0.06334 -0.05175 0.12524 0.38676
|
|
157 9D 0 0.12158 0.18122 0.13971 -0.13550 0.10300
|
|
158 9D+1 0.11582 0.13649 0.10185 0.11707 -0.60944
|
|
159 9D-1 0.06750 -0.02368 -0.01376 -0.43230 -0.10182
|
|
160 9D+2 -0.10376 0.11886 -0.04720 -0.29608 0.04031
|
|
161 9D-2 0.09817 -0.12717 -0.14239 0.19867 0.03522
|
|
162 6 H 1S 0.10784 -0.10108 0.08290 0.11436 -0.25461
|
|
163 2S 0.96892 -1.83565 -2.78392 5.05543 -5.65532
|
|
164 3S 0.62188 -1.11701 -3.52743 3.10474 -2.64168
|
|
165 4S 0.06141 -0.01300 -0.23934 0.16064 -0.04300
|
|
166 5PX -0.01335 0.29174 0.03997 -0.31259 0.24041
|
|
167 5PY 0.14185 0.26175 -0.04975 -0.11954 -0.28831
|
|
168 5PZ 0.08924 -0.18573 -0.16926 0.05767 0.11903
|
|
169 6PX -0.92604 0.05197 1.29315 -1.34732 2.12042
|
|
170 6PY 0.03485 -1.49977 0.00669 0.75588 0.84667
|
|
171 6PZ -1.08574 1.48551 -0.03227 0.81551 -0.91100
|
|
172 7PX -0.28002 0.05682 0.96199 -0.71151 0.56386
|
|
173 7PY 0.07952 -0.61305 -0.18594 0.27381 0.01840
|
|
174 7PZ -0.19392 0.14081 -0.39694 0.21449 -0.43351
|
|
175 8D 0 -0.33121 0.11923 0.07344 -0.11085 0.37453
|
|
176 8D+1 0.28326 -0.48616 -0.04395 -0.18025 0.19151
|
|
177 8D-1 -0.02856 0.21983 0.02195 0.22745 0.10977
|
|
178 8D+2 0.35981 -0.06266 -0.18290 0.19113 -0.48523
|
|
179 8D-2 -0.19891 0.30255 0.04614 -0.14429 -0.20078
|
|
180 9D 0 -0.09391 0.16579 -0.03608 0.00247 -0.19719
|
|
181 9D+1 0.23301 -0.39553 0.12337 -0.17210 0.20696
|
|
182 9D-1 0.03843 -0.10348 0.12637 -0.03425 -0.14159
|
|
183 9D+2 0.14219 0.44295 -0.25424 -0.14499 -0.31931
|
|
184 9D-2 0.06436 0.25665 0.05464 -0.08810 -0.28450
|
|
156 157 158 159 160
|
|
V V V V V
|
|
Eigenvalues -- 5.21568 5.29806 5.44148 5.54146 5.62492
|
|
1 1 N 1S -0.04404 -0.08625 -0.04186 -0.04551 0.10130
|
|
2 2S 0.17451 0.25255 -0.03275 0.14513 0.14439
|
|
3 3S 0.12080 0.09163 -0.19363 0.17257 -0.06910
|
|
4 4S 6.45618 8.89837 14.91004 0.98829 -1.02180
|
|
5 5S 2.56375 1.68024 3.67317 0.17531 -0.25459
|
|
6 6PX -0.13229 0.23625 0.17916 -0.22948 -0.16493
|
|
7 6PY -0.02528 -0.11446 0.05075 -0.02605 0.09122
|
|
8 6PZ -0.29594 -0.10723 0.19885 -0.05616 0.11227
|
|
9 7PX 0.57329 -1.69503 -0.91424 0.31268 0.88136
|
|
10 7PY 0.79730 1.05779 -0.24418 0.18668 -0.10894
|
|
11 7PZ 1.97374 0.79231 -0.37704 0.33203 -0.22158
|
|
12 8PX 1.23420 -3.28323 -1.62582 0.93913 1.25677
|
|
13 8PY -0.75730 0.71849 -4.91726 -0.75875 -0.35978
|
|
14 8PZ 3.61887 1.33829 0.74239 0.60777 -0.42564
|
|
15 9PX 0.08755 -0.06646 -0.05423 0.07175 0.15935
|
|
16 9PY -0.63619 -0.06078 -0.92130 -0.14489 0.05431
|
|
17 9PZ 0.05277 0.14059 -0.27285 0.04755 -0.05146
|
|
18 10D 0 -0.23441 0.12731 0.23440 -0.29667 0.31353
|
|
19 10D+1 -0.11556 -0.27943 -0.38315 -0.30467 -0.33303
|
|
20 10D-1 -0.09486 -0.20338 0.09038 0.43565 -0.15160
|
|
21 10D+2 -0.08737 -0.06453 0.27945 0.13702 0.18867
|
|
22 10D-2 -0.07134 0.10452 0.09602 -0.01592 -0.32083
|
|
23 11D 0 1.57200 -0.09177 -0.99970 0.74779 -0.22245
|
|
24 11D+1 0.61289 0.87052 1.28380 0.72144 0.96166
|
|
25 11D-1 1.05922 0.67457 0.15762 -0.85503 -0.02517
|
|
26 11D+2 0.83720 0.79393 -0.73623 -0.02379 -0.44386
|
|
27 11D-2 0.63393 -0.39245 -0.34976 -0.82823 1.42630
|
|
28 12D 0 0.80423 0.02447 -0.56093 0.15406 -0.02835
|
|
29 12D+1 0.39108 0.41903 0.48289 0.12284 0.20170
|
|
30 12D-1 0.33579 0.42444 -0.48404 -0.37324 -0.11986
|
|
31 12D+2 -0.00641 0.64175 -0.71499 -0.20153 -0.38854
|
|
32 12D-2 0.71735 0.08799 -0.16690 -0.49258 0.39861
|
|
33 13F 0 0.07675 0.00776 -0.04645 0.32321 -0.17394
|
|
34 13F+1 -0.26566 0.02036 -0.25969 0.02952 -0.21160
|
|
35 13F-1 -0.16352 -0.15692 0.20945 0.04604 0.00454
|
|
36 13F+2 -0.01422 -0.01063 0.23720 0.30821 0.23621
|
|
37 13F-2 0.04805 0.34643 0.45070 0.16683 0.16823
|
|
38 13F+3 -0.31092 -0.14212 0.02909 0.06870 -0.23795
|
|
39 13F-3 0.22894 -0.18132 0.18484 -0.01397 -0.03243
|
|
40 14F 0 0.50571 0.23760 0.18627 0.17282 -0.05270
|
|
41 14F+1 0.49822 0.19520 0.29572 0.04389 0.35535
|
|
42 14F-1 0.35266 0.48386 0.32558 -0.30454 -0.04292
|
|
43 14F+2 0.23458 -0.24522 -0.58406 -0.09929 -0.19075
|
|
44 14F-2 -0.02634 -0.40621 0.15453 -0.20113 0.33093
|
|
45 14F+3 -0.02021 -0.35642 -0.15042 0.07620 0.44663
|
|
46 14F-3 -0.67426 0.32191 0.34078 0.26309 -0.09415
|
|
47 2 N 1S 0.04404 -0.08625 0.04186 -0.04551 0.10130
|
|
48 2S -0.17451 0.25255 0.03275 0.14513 0.14439
|
|
49 3S -0.12080 0.09163 0.19363 0.17257 -0.06910
|
|
50 4S -6.45618 8.89837 -14.91004 0.98829 -1.02180
|
|
51 5S -2.56375 1.68024 -3.67317 0.17531 -0.25459
|
|
52 6PX -0.13229 -0.23625 0.17916 0.22948 0.16493
|
|
53 6PY -0.02528 0.11446 0.05075 0.02605 -0.09122
|
|
54 6PZ 0.29594 -0.10723 -0.19885 -0.05616 0.11227
|
|
55 7PX 0.57329 1.69503 -0.91424 -0.31268 -0.88136
|
|
56 7PY 0.79730 -1.05779 -0.24418 -0.18668 0.10894
|
|
57 7PZ -1.97374 0.79231 0.37704 0.33203 -0.22158
|
|
58 8PX 1.23420 3.28323 -1.62582 -0.93913 -1.25677
|
|
59 8PY -0.75730 -0.71849 -4.91726 0.75875 0.35978
|
|
60 8PZ -3.61887 1.33829 -0.74239 0.60777 -0.42564
|
|
61 9PX 0.08755 0.06646 -0.05423 -0.07175 -0.15935
|
|
62 9PY -0.63619 0.06078 -0.92130 0.14489 -0.05431
|
|
63 9PZ -0.05277 0.14059 0.27285 0.04755 -0.05146
|
|
64 10D 0 0.23441 0.12731 -0.23440 -0.29667 0.31353
|
|
65 10D+1 -0.11556 0.27943 -0.38315 0.30467 0.33303
|
|
66 10D-1 -0.09486 0.20338 0.09038 -0.43565 0.15160
|
|
67 10D+2 0.08737 -0.06453 -0.27945 0.13702 0.18867
|
|
68 10D-2 0.07134 0.10452 -0.09602 -0.01592 -0.32083
|
|
69 11D 0 -1.57200 -0.09177 0.99970 0.74779 -0.22245
|
|
70 11D+1 0.61289 -0.87052 1.28380 -0.72144 -0.96166
|
|
71 11D-1 1.05922 -0.67457 0.15762 0.85503 0.02517
|
|
72 11D+2 -0.83720 0.79393 0.73623 -0.02379 -0.44386
|
|
73 11D-2 -0.63393 -0.39245 0.34976 -0.82823 1.42630
|
|
74 12D 0 -0.80423 0.02447 0.56093 0.15406 -0.02835
|
|
75 12D+1 0.39108 -0.41903 0.48289 -0.12284 -0.20170
|
|
76 12D-1 0.33579 -0.42444 -0.48404 0.37324 0.11986
|
|
77 12D+2 0.00641 0.64175 0.71499 -0.20153 -0.38854
|
|
78 12D-2 -0.71735 0.08799 0.16690 -0.49258 0.39861
|
|
79 13F 0 -0.07675 0.00776 0.04645 0.32321 -0.17394
|
|
80 13F+1 -0.26566 -0.02036 -0.25969 -0.02952 0.21160
|
|
81 13F-1 -0.16352 0.15692 0.20945 -0.04604 -0.00454
|
|
82 13F+2 0.01422 -0.01063 -0.23720 0.30821 0.23621
|
|
83 13F-2 -0.04805 0.34643 -0.45070 0.16683 0.16823
|
|
84 13F+3 -0.31092 0.14212 0.02909 -0.06870 0.23795
|
|
85 13F-3 0.22894 0.18132 0.18484 0.01397 0.03243
|
|
86 14F 0 -0.50571 0.23760 -0.18627 0.17282 -0.05270
|
|
87 14F+1 0.49822 -0.19520 0.29572 -0.04389 -0.35535
|
|
88 14F-1 0.35266 -0.48386 0.32558 0.30454 0.04292
|
|
89 14F+2 -0.23458 -0.24522 0.58406 -0.09929 -0.19075
|
|
90 14F-2 0.02634 -0.40621 -0.15453 -0.20113 0.33093
|
|
91 14F+3 -0.02021 0.35642 -0.15042 -0.07620 -0.44663
|
|
92 14F-3 -0.67426 -0.32191 0.34078 -0.26309 0.09415
|
|
93 3 H 1S -0.14036 -0.04668 -0.02411 0.07808 0.12656
|
|
94 2S -6.44297 -3.80387 -2.17269 -1.21484 -0.40220
|
|
95 3S -4.49602 -1.12144 0.51384 -0.56967 -0.49560
|
|
96 4S -0.05335 -0.07230 0.23876 -0.05072 -0.01952
|
|
97 5PX 0.07938 -0.00529 -0.08252 0.04813 -0.20216
|
|
98 5PY -0.03457 0.12109 -0.14339 -0.00415 -0.12480
|
|
99 5PZ 0.43384 0.33593 0.13336 0.11528 -0.26210
|
|
100 6PX 0.39312 0.60747 -0.15363 -0.08195 -0.94639
|
|
101 6PY 1.79726 0.30091 -0.11979 1.69942 0.12365
|
|
102 6PZ 1.74153 0.91703 0.65243 -0.02402 0.87448
|
|
103 7PX 0.43891 -0.18021 -0.13083 -0.04524 -0.15839
|
|
104 7PY 0.96711 0.02975 0.01315 0.48900 -0.00843
|
|
105 7PZ 0.87683 -0.07215 -0.20985 0.00554 0.39074
|
|
106 8D 0 -0.25406 -0.23516 -0.38291 0.25508 -0.18535
|
|
107 8D+1 -0.08602 -0.27743 0.02988 0.04114 0.38876
|
|
108 8D-1 -0.47490 -0.15124 0.12328 -0.38731 -0.07133
|
|
109 8D+2 0.08605 -0.00969 -0.09731 0.35024 0.21901
|
|
110 8D-2 -0.19164 -0.09816 0.04353 -0.09068 -0.01414
|
|
111 9D 0 0.16004 0.16926 -0.04113 0.24664 -0.40834
|
|
112 9D+1 -0.04737 0.11265 0.10926 0.08309 0.10715
|
|
113 9D-1 -0.29089 0.07756 0.16476 -0.33456 -0.04365
|
|
114 9D+2 0.15022 -0.06827 0.01347 0.28618 0.11719
|
|
115 9D-2 -0.12037 0.18190 0.13005 0.01288 0.14526
|
|
116 4 H 1S -0.00603 0.08201 -0.13597 -0.08239 0.12531
|
|
117 2S 0.42976 -6.03624 -4.17863 -0.34998 1.81751
|
|
118 3S 1.42617 -2.90241 -1.57600 0.24389 0.88981
|
|
119 4S 0.12384 -0.08583 0.00634 0.04592 0.02037
|
|
120 5PX -0.03047 -0.42742 -0.30143 -0.11395 0.43406
|
|
121 5PY 0.03756 -0.00334 -0.02011 -0.08926 0.03268
|
|
122 5PZ 0.05776 -0.00297 0.03290 0.08057 0.14802
|
|
123 6PX 0.42535 -1.60465 -1.29203 -0.45735 0.21641
|
|
124 6PY 1.03828 1.45158 0.36584 -0.58074 -0.02056
|
|
125 6PZ -0.04738 -0.62267 0.47497 0.19277 0.77870
|
|
126 7PX 0.53355 -0.35895 -0.41540 0.07520 -0.02236
|
|
127 7PY 0.44073 0.53062 0.05249 -0.16351 -0.08377
|
|
128 7PZ 0.37148 -0.23227 0.19175 0.15648 0.25477
|
|
129 8D 0 -0.04180 0.23518 0.19605 0.05530 0.13626
|
|
130 8D+1 -0.08692 -0.23851 0.20547 -0.10903 0.32809
|
|
131 8D-1 0.11143 0.09963 -0.01710 -0.01136 0.10262
|
|
132 8D+2 0.14977 -0.12698 -0.25992 -0.43343 0.13583
|
|
133 8D-2 0.38380 0.44917 -0.01307 -0.20873 0.02487
|
|
134 9D 0 0.08093 -0.12470 0.06462 0.04186 0.23803
|
|
135 9D+1 0.10837 0.05437 0.21726 0.14649 0.06962
|
|
136 9D-1 0.04440 -0.04114 -0.14813 -0.13682 -0.10290
|
|
137 9D+2 0.22369 0.14624 -0.04313 -0.03561 -0.05813
|
|
138 9D-2 0.06495 0.24111 -0.07160 -0.10972 0.05463
|
|
139 5 H 1S 0.14036 -0.04668 0.02411 0.07808 0.12656
|
|
140 2S 6.44297 -3.80387 2.17269 -1.21484 -0.40220
|
|
141 3S 4.49602 -1.12144 -0.51384 -0.56967 -0.49560
|
|
142 4S 0.05335 -0.07230 -0.23876 -0.05072 -0.01952
|
|
143 5PX 0.07938 0.00529 -0.08252 -0.04813 0.20216
|
|
144 5PY -0.03457 -0.12109 -0.14339 0.00415 0.12480
|
|
145 5PZ -0.43384 0.33593 -0.13336 0.11528 -0.26210
|
|
146 6PX 0.39312 -0.60747 -0.15363 0.08195 0.94639
|
|
147 6PY 1.79726 -0.30091 -0.11979 -1.69942 -0.12365
|
|
148 6PZ -1.74153 0.91703 -0.65243 -0.02402 0.87448
|
|
149 7PX 0.43891 0.18021 -0.13083 0.04524 0.15839
|
|
150 7PY 0.96711 -0.02975 0.01315 -0.48900 0.00843
|
|
151 7PZ -0.87683 -0.07215 0.20985 0.00554 0.39074
|
|
152 8D 0 0.25406 -0.23516 0.38291 0.25508 -0.18535
|
|
153 8D+1 -0.08602 0.27743 0.02988 -0.04114 -0.38876
|
|
154 8D-1 -0.47490 0.15124 0.12328 0.38731 0.07133
|
|
155 8D+2 -0.08605 -0.00969 0.09731 0.35024 0.21901
|
|
156 8D-2 0.19164 -0.09816 -0.04353 -0.09068 -0.01414
|
|
157 9D 0 -0.16004 0.16926 0.04113 0.24664 -0.40834
|
|
158 9D+1 -0.04737 -0.11265 0.10926 -0.08309 -0.10715
|
|
159 9D-1 -0.29089 -0.07756 0.16476 0.33456 0.04365
|
|
160 9D+2 -0.15022 -0.06827 -0.01347 0.28618 0.11719
|
|
161 9D-2 0.12037 0.18190 -0.13005 0.01288 0.14526
|
|
162 6 H 1S 0.00603 0.08201 0.13597 -0.08239 0.12531
|
|
163 2S -0.42976 -6.03624 4.17863 -0.34998 1.81751
|
|
164 3S -1.42617 -2.90241 1.57600 0.24389 0.88981
|
|
165 4S -0.12384 -0.08583 -0.00634 0.04592 0.02037
|
|
166 5PX -0.03047 0.42742 -0.30143 0.11395 -0.43406
|
|
167 5PY 0.03756 0.00334 -0.02011 0.08926 -0.03268
|
|
168 5PZ -0.05776 -0.00297 -0.03290 0.08057 0.14802
|
|
169 6PX 0.42535 1.60465 -1.29203 0.45735 -0.21641
|
|
170 6PY 1.03828 -1.45158 0.36584 0.58074 0.02056
|
|
171 6PZ 0.04738 -0.62267 -0.47497 0.19277 0.77870
|
|
172 7PX 0.53355 0.35895 -0.41540 -0.07520 0.02236
|
|
173 7PY 0.44073 -0.53062 0.05249 0.16351 0.08377
|
|
174 7PZ -0.37148 -0.23227 -0.19175 0.15648 0.25477
|
|
175 8D 0 0.04180 0.23518 -0.19605 0.05530 0.13626
|
|
176 8D+1 -0.08692 0.23851 0.20547 0.10903 -0.32809
|
|
177 8D-1 0.11143 -0.09963 -0.01710 0.01136 -0.10262
|
|
178 8D+2 -0.14977 -0.12698 0.25992 -0.43343 0.13583
|
|
179 8D-2 -0.38380 0.44917 0.01307 -0.20873 0.02487
|
|
180 9D 0 -0.08093 -0.12470 -0.06462 0.04186 0.23803
|
|
181 9D+1 0.10837 -0.05437 0.21726 -0.14649 -0.06962
|
|
182 9D-1 0.04440 0.04114 -0.14813 0.13682 0.10290
|
|
183 9D+2 -0.22369 0.14624 0.04313 -0.03561 -0.05813
|
|
184 9D-2 -0.06495 0.24111 0.07160 -0.10972 0.05463
|
|
161 162 163 164 165
|
|
V V V V V
|
|
Eigenvalues -- 5.68224 5.71751 5.76521 5.92761 5.93544
|
|
1 1 N 1S -0.05103 -0.03256 -0.00047 -0.01118 -0.07904
|
|
2 2S -0.26769 -0.03647 0.01804 0.18225 0.01841
|
|
3 3S -0.31554 0.03458 -0.00788 0.17118 0.15359
|
|
4 4S 13.64209 -0.06475 -0.21800 0.49471 1.99340
|
|
5 5S 2.72018 0.25117 0.73320 0.19720 1.45791
|
|
6 6PX -0.11734 -0.18225 -0.00584 -0.27605 0.05007
|
|
7 6PY 0.23634 -0.05002 -0.05900 0.08583 0.19603
|
|
8 6PZ -0.30719 -0.24066 -0.02799 -0.03700 0.24924
|
|
9 7PX 0.55689 0.54451 0.16173 0.35287 -0.19335
|
|
10 7PY -1.14012 0.10391 0.08228 -0.23198 -0.58056
|
|
11 7PZ 1.22048 0.88427 0.22636 0.03295 -0.29950
|
|
12 8PX 0.70123 -0.45392 -0.46809 1.16957 -0.35937
|
|
13 8PY -7.30473 1.30201 2.04305 0.23265 -1.55853
|
|
14 8PZ 0.79287 1.18748 0.65917 0.75377 -0.73074
|
|
15 9PX 0.09720 -0.00755 -0.07973 -0.07204 -0.08265
|
|
16 9PY -0.68313 0.07185 0.13739 0.14700 -0.24232
|
|
17 9PZ 0.05683 0.17420 0.16362 0.08864 0.14063
|
|
18 10D 0 0.27770 -0.00929 -0.28552 -0.13036 0.43776
|
|
19 10D+1 -0.20291 0.32125 0.33827 0.43597 0.57522
|
|
20 10D-1 -0.33483 -0.27620 -0.09614 -0.30788 -0.47096
|
|
21 10D+2 0.50549 -0.26918 0.21134 0.20044 -0.06500
|
|
22 10D-2 0.04500 -0.36887 0.78495 0.48565 -0.14666
|
|
23 11D 0 -0.14358 0.10899 0.73131 0.40618 -1.14651
|
|
24 11D+1 0.27492 -1.08620 -0.50042 -0.22832 -0.77824
|
|
25 11D-1 0.95692 0.47168 0.32329 0.07462 1.22983
|
|
26 11D+2 -1.91189 -0.10399 -0.78870 -0.08947 -0.18810
|
|
27 11D-2 -0.14304 -0.14930 -1.10671 -0.88349 0.19300
|
|
28 12D 0 -0.32168 0.20826 0.44298 0.25378 -0.57761
|
|
29 12D+1 -0.05952 -0.15436 -0.07303 -0.07709 -0.25267
|
|
30 12D-1 0.25823 0.29429 0.19329 -0.05368 0.73168
|
|
31 12D+2 -1.37781 0.19538 0.02964 -0.26327 -0.19079
|
|
32 12D-2 0.03363 0.03192 -0.43224 -0.46393 0.06942
|
|
33 13F 0 -0.12715 -0.05823 -0.02798 0.09308 0.13741
|
|
34 13F+1 0.29158 -0.09807 -0.06116 0.09678 -0.17090
|
|
35 13F-1 0.04101 0.00473 0.01102 -0.03460 0.05982
|
|
36 13F+2 -0.24614 0.26225 0.08353 0.27380 -0.03918
|
|
37 13F-2 -0.01117 0.12414 0.02650 0.01309 0.05876
|
|
38 13F+3 0.19259 -0.16641 0.10191 -0.12165 -0.02090
|
|
39 13F-3 0.21280 0.07926 0.05044 -0.12532 0.17357
|
|
40 14F 0 0.44678 -0.16020 0.42423 0.05790 -0.27620
|
|
41 14F+1 -0.13914 0.12923 -0.16192 -0.27865 0.08383
|
|
42 14F-1 0.44129 -0.08506 -0.14968 0.00237 0.38970
|
|
43 14F+2 0.28886 0.15924 0.12009 -0.13318 0.39361
|
|
44 14F-2 0.08229 -0.19928 -0.06066 0.03325 -0.23342
|
|
45 14F+3 -0.06413 0.37052 0.26408 -0.32098 -0.14608
|
|
46 14F-3 0.38739 0.09229 0.49017 -0.00598 -0.21428
|
|
47 2 N 1S 0.05103 -0.03256 0.00047 -0.01118 0.07904
|
|
48 2S 0.26769 -0.03647 -0.01804 0.18225 -0.01841
|
|
49 3S 0.31554 0.03458 0.00788 0.17118 -0.15359
|
|
50 4S -13.64209 -0.06475 0.21800 0.49471 -1.99340
|
|
51 5S -2.72018 0.25117 -0.73320 0.19720 -1.45791
|
|
52 6PX -0.11734 0.18225 -0.00584 0.27605 0.05007
|
|
53 6PY 0.23634 0.05002 -0.05900 -0.08583 0.19603
|
|
54 6PZ 0.30719 -0.24066 0.02799 -0.03700 -0.24924
|
|
55 7PX 0.55689 -0.54451 0.16173 -0.35287 -0.19335
|
|
56 7PY -1.14012 -0.10391 0.08228 0.23198 -0.58056
|
|
57 7PZ -1.22048 0.88427 -0.22636 0.03295 0.29950
|
|
58 8PX 0.70123 0.45392 -0.46809 -1.16957 -0.35937
|
|
59 8PY -7.30473 -1.30201 2.04305 -0.23265 -1.55853
|
|
60 8PZ -0.79287 1.18748 -0.65917 0.75377 0.73074
|
|
61 9PX 0.09720 0.00755 -0.07973 0.07204 -0.08265
|
|
62 9PY -0.68313 -0.07185 0.13739 -0.14700 -0.24232
|
|
63 9PZ -0.05683 0.17420 -0.16362 0.08864 -0.14063
|
|
64 10D 0 -0.27770 -0.00929 0.28552 -0.13036 -0.43776
|
|
65 10D+1 -0.20291 -0.32125 0.33827 -0.43597 0.57522
|
|
66 10D-1 -0.33483 0.27620 -0.09614 0.30788 -0.47096
|
|
67 10D+2 -0.50549 -0.26918 -0.21134 0.20044 0.06500
|
|
68 10D-2 -0.04500 -0.36887 -0.78495 0.48565 0.14666
|
|
69 11D 0 0.14358 0.10899 -0.73131 0.40618 1.14651
|
|
70 11D+1 0.27492 1.08620 -0.50042 0.22832 -0.77824
|
|
71 11D-1 0.95692 -0.47168 0.32329 -0.07462 1.22983
|
|
72 11D+2 1.91189 -0.10399 0.78870 -0.08947 0.18810
|
|
73 11D-2 0.14304 -0.14930 1.10671 -0.88349 -0.19300
|
|
74 12D 0 0.32168 0.20826 -0.44298 0.25378 0.57761
|
|
75 12D+1 -0.05952 0.15436 -0.07303 0.07709 -0.25267
|
|
76 12D-1 0.25823 -0.29429 0.19329 0.05368 0.73168
|
|
77 12D+2 1.37781 0.19538 -0.02964 -0.26327 0.19079
|
|
78 12D-2 -0.03363 0.03192 0.43224 -0.46393 -0.06942
|
|
79 13F 0 0.12715 -0.05823 0.02798 0.09308 -0.13741
|
|
80 13F+1 0.29158 0.09807 -0.06116 -0.09678 -0.17090
|
|
81 13F-1 0.04101 -0.00473 0.01102 0.03460 0.05982
|
|
82 13F+2 0.24614 0.26225 -0.08353 0.27380 0.03918
|
|
83 13F-2 0.01117 0.12414 -0.02650 0.01309 -0.05876
|
|
84 13F+3 0.19259 0.16641 0.10191 0.12165 -0.02090
|
|
85 13F-3 0.21280 -0.07926 0.05044 0.12532 0.17357
|
|
86 14F 0 -0.44678 -0.16020 -0.42423 0.05790 0.27620
|
|
87 14F+1 -0.13914 -0.12923 -0.16192 0.27865 0.08383
|
|
88 14F-1 0.44129 0.08506 -0.14968 -0.00237 0.38970
|
|
89 14F+2 -0.28886 0.15924 -0.12009 -0.13318 -0.39361
|
|
90 14F-2 -0.08229 -0.19928 0.06066 0.03325 0.23342
|
|
91 14F+3 -0.06413 -0.37052 0.26408 0.32098 -0.14608
|
|
92 14F-3 0.38739 -0.09229 0.49017 0.00598 -0.21428
|
|
93 3 H 1S -0.23840 -0.00117 -0.01616 0.06403 0.18437
|
|
94 2S -3.28157 -0.77891 -1.14026 -0.76150 0.28410
|
|
95 3S 0.30330 -0.59712 -1.07151 -0.52939 0.11202
|
|
96 4S 0.08170 -0.08812 -0.11129 -0.03862 0.04894
|
|
97 5PX 0.06258 0.08311 -0.03080 -0.13276 0.02760
|
|
98 5PY 0.02810 0.18621 0.04336 0.12805 -0.14731
|
|
99 5PZ 0.34912 0.15694 0.08955 0.00018 0.01006
|
|
100 6PX 0.47425 0.39952 0.90636 0.32898 0.15202
|
|
101 6PY 0.60584 -0.31990 0.39860 0.29858 -0.58771
|
|
102 6PZ 0.78112 0.07526 -0.07411 -0.05304 0.32781
|
|
103 7PX 0.11060 0.08289 0.40686 0.26648 0.04039
|
|
104 7PY -0.52210 -0.12545 0.11266 -0.02319 -0.46702
|
|
105 7PZ -0.07635 -0.00403 0.01810 0.02887 0.00813
|
|
106 8D 0 0.07388 0.06511 0.00681 0.12433 -0.23830
|
|
107 8D+1 -0.10308 -0.08317 -0.02377 0.28294 -0.11201
|
|
108 8D-1 -0.17196 -0.03302 -0.04618 -0.26499 -0.13519
|
|
109 8D+2 0.12575 -0.17557 -0.05046 0.24780 -0.15475
|
|
110 8D-2 -0.02370 -0.03125 -0.03618 -0.00952 0.03627
|
|
111 9D 0 -0.13344 0.00516 0.22677 0.08306 -0.05081
|
|
112 9D+1 0.00551 -0.07346 -0.28960 -0.21015 -0.07913
|
|
113 9D-1 0.03327 0.12591 -0.04394 0.13006 0.20804
|
|
114 9D+2 -0.24089 -0.10059 -0.06699 -0.04679 -0.09324
|
|
115 9D-2 -0.08588 0.03170 -0.13603 -0.10494 0.08310
|
|
116 4 H 1S 0.01408 0.07094 0.07626 0.15883 -0.01506
|
|
117 2S 0.55329 0.93411 0.07387 0.15712 -0.03342
|
|
118 3S 1.78985 0.22217 -0.19699 0.13215 0.38931
|
|
119 4S 0.16570 0.07337 -0.03392 0.00241 -0.01187
|
|
120 5PX -0.02922 -0.02550 0.05776 0.15567 -0.24597
|
|
121 5PY -0.12757 -0.03183 0.01975 -0.05336 0.08913
|
|
122 5PZ -0.06663 -0.08451 0.04130 0.10039 0.05290
|
|
123 6PX 0.39349 0.58266 -0.11720 -0.42633 0.48506
|
|
124 6PY -0.41071 -1.04788 -1.39769 0.11062 0.35458
|
|
125 6PZ 0.20446 -0.93469 0.01432 -0.05885 -0.84351
|
|
126 7PX 0.53395 0.24505 -0.03044 -0.05539 0.40196
|
|
127 7PY -0.40106 -0.06857 -0.44056 -0.21533 -0.02922
|
|
128 7PZ 0.23423 -0.26380 0.04813 -0.06948 -0.31065
|
|
129 8D 0 -0.06003 -0.24609 -0.09164 0.09349 0.05371
|
|
130 8D+1 -0.15968 -0.35297 0.05528 0.06373 0.05976
|
|
131 8D-1 -0.06216 0.03754 -0.14195 0.07171 -0.05460
|
|
132 8D+2 -0.04163 -0.31136 -0.15252 -0.16261 -0.02908
|
|
133 8D-2 -0.16441 -0.45004 -0.16108 0.28243 0.08677
|
|
134 9D 0 -0.17491 -0.22364 -0.08622 -0.01130 -0.21820
|
|
135 9D+1 0.21568 -0.24272 -0.02677 -0.11690 -0.29119
|
|
136 9D-1 -0.06643 0.00051 -0.13714 0.03617 0.10840
|
|
137 9D+2 -0.06880 0.13794 -0.15699 -0.06664 0.20705
|
|
138 9D-2 -0.23069 -0.13679 -0.45229 0.00260 -0.00306
|
|
139 5 H 1S 0.23840 -0.00117 0.01616 0.06403 -0.18437
|
|
140 2S 3.28157 -0.77891 1.14026 -0.76150 -0.28410
|
|
141 3S -0.30330 -0.59712 1.07151 -0.52939 -0.11202
|
|
142 4S -0.08170 -0.08812 0.11129 -0.03862 -0.04894
|
|
143 5PX 0.06258 -0.08311 -0.03080 0.13276 0.02760
|
|
144 5PY 0.02810 -0.18621 0.04336 -0.12805 -0.14731
|
|
145 5PZ -0.34912 0.15694 -0.08955 0.00018 -0.01006
|
|
146 6PX 0.47425 -0.39952 0.90636 -0.32898 0.15202
|
|
147 6PY 0.60584 0.31990 0.39860 -0.29858 -0.58771
|
|
148 6PZ -0.78112 0.07526 0.07411 -0.05304 -0.32781
|
|
149 7PX 0.11060 -0.08289 0.40686 -0.26648 0.04039
|
|
150 7PY -0.52210 0.12545 0.11266 0.02319 -0.46702
|
|
151 7PZ 0.07635 -0.00403 -0.01810 0.02887 -0.00813
|
|
152 8D 0 -0.07388 0.06511 -0.00681 0.12433 0.23830
|
|
153 8D+1 -0.10308 0.08317 -0.02377 -0.28294 -0.11201
|
|
154 8D-1 -0.17196 0.03302 -0.04618 0.26499 -0.13519
|
|
155 8D+2 -0.12575 -0.17557 0.05046 0.24780 0.15475
|
|
156 8D-2 0.02370 -0.03125 0.03618 -0.00952 -0.03627
|
|
157 9D 0 0.13344 0.00516 -0.22677 0.08306 0.05081
|
|
158 9D+1 0.00551 0.07346 -0.28960 0.21015 -0.07913
|
|
159 9D-1 0.03327 -0.12591 -0.04394 -0.13006 0.20804
|
|
160 9D+2 0.24089 -0.10059 0.06699 -0.04679 0.09324
|
|
161 9D-2 0.08588 0.03170 0.13603 -0.10494 -0.08310
|
|
162 6 H 1S -0.01408 0.07094 -0.07626 0.15883 0.01506
|
|
163 2S -0.55329 0.93411 -0.07387 0.15712 0.03342
|
|
164 3S -1.78985 0.22217 0.19699 0.13215 -0.38931
|
|
165 4S -0.16570 0.07337 0.03392 0.00241 0.01187
|
|
166 5PX -0.02922 0.02550 0.05776 -0.15567 -0.24597
|
|
167 5PY -0.12757 0.03183 0.01975 0.05336 0.08913
|
|
168 5PZ 0.06663 -0.08451 -0.04130 0.10039 -0.05290
|
|
169 6PX 0.39349 -0.58266 -0.11720 0.42633 0.48506
|
|
170 6PY -0.41071 1.04788 -1.39769 -0.11062 0.35458
|
|
171 6PZ -0.20446 -0.93469 -0.01432 -0.05885 0.84351
|
|
172 7PX 0.53395 -0.24505 -0.03044 0.05539 0.40196
|
|
173 7PY -0.40106 0.06857 -0.44056 0.21533 -0.02922
|
|
174 7PZ -0.23423 -0.26380 -0.04813 -0.06948 0.31065
|
|
175 8D 0 0.06003 -0.24609 0.09164 0.09349 -0.05371
|
|
176 8D+1 -0.15968 0.35297 0.05528 -0.06373 0.05976
|
|
177 8D-1 -0.06216 -0.03754 -0.14195 -0.07171 -0.05460
|
|
178 8D+2 0.04163 -0.31136 0.15252 -0.16261 0.02908
|
|
179 8D-2 0.16441 -0.45004 0.16108 0.28243 -0.08677
|
|
180 9D 0 0.17491 -0.22364 0.08622 -0.01130 0.21820
|
|
181 9D+1 0.21568 0.24272 -0.02677 0.11690 -0.29119
|
|
182 9D-1 -0.06643 -0.00051 -0.13714 -0.03617 0.10840
|
|
183 9D+2 0.06880 0.13794 0.15699 -0.06664 -0.20705
|
|
184 9D-2 0.23069 -0.13679 0.45229 0.00260 0.00306
|
|
166 167 168 169 170
|
|
V V V V V
|
|
Eigenvalues -- 5.97937 5.99386 6.12162 6.14116 6.16200
|
|
1 1 N 1S -0.11365 0.08530 -0.02499 0.07410 0.13244
|
|
2 2S -0.24822 -0.13702 0.13911 -0.31702 0.02917
|
|
3 3S -0.01339 -0.30975 0.18361 -0.46294 -0.25614
|
|
4 4S 3.22934 -0.64568 -0.64700 1.94953 -1.57406
|
|
5 5S 1.01110 -0.08267 0.04556 0.24417 -1.30350
|
|
6 6PX 0.32801 -0.12738 0.09772 0.05800 0.29298
|
|
7 6PY 0.21120 -0.11685 0.04053 -0.09873 -0.27060
|
|
8 6PZ 0.01697 -0.01788 0.33695 -0.13754 0.09494
|
|
9 7PX -1.42485 0.24554 -0.40211 -0.23729 -0.45123
|
|
10 7PY -0.74455 0.48770 -0.16078 0.41767 0.72580
|
|
11 7PZ 0.01423 -0.51369 -1.05101 -0.06081 -0.40570
|
|
12 8PX -0.98453 0.90806 -0.35139 1.20453 -0.42736
|
|
13 8PY -1.14505 -0.09814 -0.50314 0.47009 2.51731
|
|
14 8PZ 0.67205 0.30080 -0.56408 0.44267 -0.52169
|
|
15 9PX -0.01494 0.03900 0.04733 0.18695 0.02867
|
|
16 9PY -0.23330 0.01137 -0.15573 0.11390 0.51237
|
|
17 9PZ 0.04836 0.02313 0.06251 0.03735 -0.01350
|
|
18 10D 0 0.09787 -0.24890 0.16178 0.14661 0.13343
|
|
19 10D+1 0.02557 -0.04000 0.29903 -0.36772 -0.40467
|
|
20 10D-1 0.23358 -0.02403 0.03340 -0.50430 -0.33991
|
|
21 10D+2 0.18848 0.00988 -0.16398 0.11892 -0.24412
|
|
22 10D-2 0.08719 0.31518 -0.11791 0.25435 0.25697
|
|
23 11D 0 -0.84247 -0.16264 -0.40531 -0.15509 0.17773
|
|
24 11D+1 -0.97522 -0.08388 0.18063 0.19192 0.43257
|
|
25 11D-1 -0.06553 0.18544 -0.59955 0.36948 0.27592
|
|
26 11D+2 -0.33021 -0.44026 0.37570 -0.12223 0.87861
|
|
27 11D-2 -0.51299 -0.87657 -0.23513 -1.42008 -0.45970
|
|
28 12D 0 -0.37555 0.02679 -0.29660 0.02224 -0.10457
|
|
29 12D+1 -0.18575 -0.13329 0.07340 -0.00839 0.04950
|
|
30 12D-1 -0.25647 0.18057 -0.18735 0.09732 -0.07151
|
|
31 12D+2 -0.16968 -0.21199 0.28182 -0.05252 0.59040
|
|
32 12D-2 -0.16241 -0.27326 -0.18074 -0.59959 -0.21472
|
|
33 13F 0 0.26828 -0.40440 0.40002 0.34542 0.32649
|
|
34 13F+1 -0.04342 -0.26064 -0.40100 -0.11960 -0.32261
|
|
35 13F-1 0.31468 0.14241 -0.17504 0.04188 -0.29612
|
|
36 13F+2 -0.00996 -0.14744 -0.23493 0.00474 -0.25489
|
|
37 13F-2 -0.44290 0.57382 0.28088 -0.10297 -0.12053
|
|
38 13F+3 -0.21849 0.10556 0.32711 0.24500 0.05567
|
|
39 13F-3 0.14040 0.06598 0.08701 0.25556 -0.17788
|
|
40 14F 0 -0.41940 0.04129 -0.17288 -0.10180 0.15913
|
|
41 14F+1 -0.00801 0.02045 0.20706 0.04157 0.19288
|
|
42 14F-1 -0.05003 0.08059 -0.18221 0.12398 0.02807
|
|
43 14F+2 -0.04985 0.07238 0.04936 -0.04830 0.25050
|
|
44 14F-2 -0.09655 -0.32203 -0.04231 -0.07677 0.17528
|
|
45 14F+3 -0.03931 -0.22829 -0.24299 -0.55133 -0.13453
|
|
46 14F-3 0.17287 0.12299 -0.00469 0.20520 0.18127
|
|
47 2 N 1S 0.11365 0.08530 -0.02499 0.07410 -0.13244
|
|
48 2S 0.24822 -0.13702 0.13911 -0.31702 -0.02917
|
|
49 3S 0.01339 -0.30975 0.18361 -0.46294 0.25614
|
|
50 4S -3.22934 -0.64568 -0.64700 1.94953 1.57406
|
|
51 5S -1.01110 -0.08267 0.04556 0.24417 1.30350
|
|
52 6PX 0.32801 0.12738 -0.09772 -0.05800 0.29298
|
|
53 6PY 0.21120 0.11685 -0.04053 0.09873 -0.27060
|
|
54 6PZ -0.01697 -0.01788 0.33695 -0.13754 -0.09494
|
|
55 7PX -1.42485 -0.24554 0.40211 0.23729 -0.45123
|
|
56 7PY -0.74455 -0.48770 0.16078 -0.41767 0.72580
|
|
57 7PZ -0.01423 -0.51369 -1.05101 -0.06081 0.40570
|
|
58 8PX -0.98453 -0.90806 0.35139 -1.20453 -0.42736
|
|
59 8PY -1.14505 0.09814 0.50314 -0.47009 2.51731
|
|
60 8PZ -0.67205 0.30080 -0.56408 0.44267 0.52169
|
|
61 9PX -0.01494 -0.03900 -0.04733 -0.18695 0.02867
|
|
62 9PY -0.23330 -0.01137 0.15573 -0.11390 0.51237
|
|
63 9PZ -0.04836 0.02313 0.06251 0.03735 0.01350
|
|
64 10D 0 -0.09787 -0.24890 0.16178 0.14661 -0.13343
|
|
65 10D+1 0.02557 0.04000 -0.29903 0.36772 -0.40467
|
|
66 10D-1 0.23358 0.02403 -0.03340 0.50430 -0.33991
|
|
67 10D+2 -0.18848 0.00988 -0.16398 0.11892 0.24412
|
|
68 10D-2 -0.08719 0.31518 -0.11791 0.25435 -0.25697
|
|
69 11D 0 0.84247 -0.16264 -0.40531 -0.15509 -0.17773
|
|
70 11D+1 -0.97522 0.08388 -0.18063 -0.19192 0.43257
|
|
71 11D-1 -0.06553 -0.18544 0.59955 -0.36948 0.27592
|
|
72 11D+2 0.33021 -0.44026 0.37570 -0.12223 -0.87861
|
|
73 11D-2 0.51299 -0.87657 -0.23513 -1.42008 0.45970
|
|
74 12D 0 0.37555 0.02679 -0.29660 0.02224 0.10457
|
|
75 12D+1 -0.18575 0.13329 -0.07340 0.00839 0.04950
|
|
76 12D-1 -0.25647 -0.18057 0.18735 -0.09732 -0.07151
|
|
77 12D+2 0.16968 -0.21199 0.28182 -0.05252 -0.59040
|
|
78 12D-2 0.16241 -0.27326 -0.18074 -0.59959 0.21472
|
|
79 13F 0 -0.26828 -0.40440 0.40002 0.34542 -0.32649
|
|
80 13F+1 -0.04342 0.26064 0.40100 0.11960 -0.32261
|
|
81 13F-1 0.31468 -0.14241 0.17504 -0.04188 -0.29612
|
|
82 13F+2 0.00996 -0.14744 -0.23493 0.00474 0.25489
|
|
83 13F-2 0.44290 0.57382 0.28088 -0.10297 0.12053
|
|
84 13F+3 -0.21849 -0.10556 -0.32711 -0.24500 0.05567
|
|
85 13F-3 0.14040 -0.06598 -0.08701 -0.25556 -0.17788
|
|
86 14F 0 0.41940 0.04129 -0.17288 -0.10180 -0.15913
|
|
87 14F+1 -0.00801 -0.02045 -0.20706 -0.04157 0.19288
|
|
88 14F-1 -0.05003 -0.08059 0.18221 -0.12398 0.02807
|
|
89 14F+2 0.04985 0.07238 0.04936 -0.04830 -0.25050
|
|
90 14F-2 0.09655 -0.32203 -0.04231 -0.07677 -0.17528
|
|
91 14F+3 -0.03931 0.22829 0.24299 0.55133 -0.13453
|
|
92 14F-3 0.17287 -0.12299 0.00469 -0.20520 0.18127
|
|
93 3 H 1S 0.13810 -0.13154 0.29130 -0.12494 0.04254
|
|
94 2S 0.71018 0.81957 1.38221 -0.40330 0.07972
|
|
95 3S 0.66431 -0.21329 0.89135 -0.31337 -0.14167
|
|
96 4S 0.06835 -0.01595 0.00096 -0.02613 -0.16857
|
|
97 5PX 0.31043 -0.09721 0.01038 0.20047 0.14907
|
|
98 5PY 0.04882 -0.31963 -0.02008 0.14778 -0.06928
|
|
99 5PZ 0.08588 0.03623 -0.25357 -0.14114 -0.40034
|
|
100 6PX 0.44647 0.02003 -0.44472 -0.03695 -0.22614
|
|
101 6PY -0.55971 -0.45099 0.13302 -0.30453 0.25043
|
|
102 6PZ -0.53740 -0.45662 -0.26986 -0.14273 0.19860
|
|
103 7PX -0.02558 0.12986 -0.29530 -0.10795 -0.27319
|
|
104 7PY -0.19064 0.08057 -0.00992 -0.15726 0.12055
|
|
105 7PZ -0.30542 0.05931 -0.30938 0.11836 0.27651
|
|
106 8D 0 0.17031 -0.15238 -0.00589 0.50296 0.29647
|
|
107 8D+1 -0.56068 0.15988 -0.01703 -0.13495 -0.18165
|
|
108 8D-1 0.03955 0.55212 -0.15673 0.04458 0.03240
|
|
109 8D+2 -0.25439 -0.25064 0.15642 -0.03539 -0.03593
|
|
110 8D-2 -0.12683 0.20222 -0.14046 -0.01220 -0.16967
|
|
111 9D 0 0.14485 0.08886 0.03092 -0.09234 -0.14146
|
|
112 9D+1 0.08688 -0.08049 0.08611 0.07220 0.13568
|
|
113 9D-1 0.30839 -0.04006 -0.03496 0.19362 -0.21256
|
|
114 9D+2 -0.05762 0.02469 0.03856 -0.04069 0.00903
|
|
115 9D-2 -0.04334 -0.01197 0.11424 0.13655 0.13061
|
|
116 4 H 1S -0.15182 0.03760 -0.19949 -0.25363 -0.34757
|
|
117 2S -1.64188 0.28299 -1.04783 -0.86074 -0.95791
|
|
118 3S -0.21344 0.41871 -0.81765 -0.47260 -1.22528
|
|
119 4S 0.04028 0.00926 0.02039 -0.02134 -0.08224
|
|
120 5PX -0.38111 0.11255 -0.32427 -0.09000 0.01659
|
|
121 5PY 0.26447 -0.22710 -0.11546 -0.26190 0.07651
|
|
122 5PZ -0.24321 0.14631 0.36380 0.04148 0.18671
|
|
123 6PX -0.12053 -0.30495 -0.21770 -0.42330 -0.16407
|
|
124 6PY -0.10827 -0.30639 0.26600 -0.08044 -0.29217
|
|
125 6PZ -0.98615 -0.27686 -0.12429 -0.36244 -0.01135
|
|
126 7PX 0.04036 -0.00966 -0.03835 -0.24347 -0.44268
|
|
127 7PY -0.23431 -0.09408 0.22521 0.06252 0.01800
|
|
128 7PZ -0.13853 -0.04801 -0.35042 -0.13962 -0.24024
|
|
129 8D 0 -0.20521 -0.06657 0.26420 -0.15101 -0.13189
|
|
130 8D+1 -0.45824 0.07109 0.50436 -0.04788 0.30956
|
|
131 8D-1 0.09877 -0.07379 -0.15461 -0.17280 -0.15011
|
|
132 8D+2 0.08826 -0.22406 -0.27360 -0.13548 0.15592
|
|
133 8D-2 0.21184 -0.24627 -0.09018 -0.29220 -0.18075
|
|
134 9D 0 -0.13244 0.07678 -0.04444 0.02874 0.02360
|
|
135 9D+1 -0.10163 -0.17228 -0.19454 -0.08295 -0.03900
|
|
136 9D-1 0.03070 -0.11898 0.14480 0.03919 0.13089
|
|
137 9D+2 0.04257 -0.15597 0.08021 -0.05589 -0.11612
|
|
138 9D-2 -0.22063 0.03530 0.07315 0.11431 -0.02269
|
|
139 5 H 1S -0.13810 -0.13154 0.29130 -0.12494 -0.04254
|
|
140 2S -0.71018 0.81957 1.38221 -0.40330 -0.07972
|
|
141 3S -0.66431 -0.21329 0.89135 -0.31337 0.14167
|
|
142 4S -0.06835 -0.01595 0.00096 -0.02613 0.16857
|
|
143 5PX 0.31043 0.09721 -0.01038 -0.20047 0.14907
|
|
144 5PY 0.04882 0.31963 0.02008 -0.14778 -0.06928
|
|
145 5PZ -0.08588 0.03623 -0.25357 -0.14114 0.40034
|
|
146 6PX 0.44647 -0.02003 0.44472 0.03695 -0.22614
|
|
147 6PY -0.55971 0.45099 -0.13302 0.30453 0.25043
|
|
148 6PZ 0.53740 -0.45662 -0.26986 -0.14273 -0.19860
|
|
149 7PX -0.02558 -0.12986 0.29530 0.10795 -0.27319
|
|
150 7PY -0.19064 -0.08057 0.00992 0.15726 0.12055
|
|
151 7PZ 0.30542 0.05931 -0.30938 0.11836 -0.27651
|
|
152 8D 0 -0.17031 -0.15238 -0.00589 0.50296 -0.29647
|
|
153 8D+1 -0.56068 -0.15988 0.01703 0.13495 -0.18165
|
|
154 8D-1 0.03955 -0.55212 0.15673 -0.04458 0.03240
|
|
155 8D+2 0.25439 -0.25064 0.15642 -0.03539 0.03593
|
|
156 8D-2 0.12683 0.20222 -0.14046 -0.01220 0.16967
|
|
157 9D 0 -0.14485 0.08886 0.03092 -0.09234 0.14146
|
|
158 9D+1 0.08688 0.08049 -0.08611 -0.07220 0.13568
|
|
159 9D-1 0.30839 0.04006 0.03496 -0.19362 -0.21256
|
|
160 9D+2 0.05762 0.02469 0.03856 -0.04069 -0.00903
|
|
161 9D-2 0.04334 -0.01197 0.11424 0.13655 -0.13061
|
|
162 6 H 1S 0.15182 0.03760 -0.19949 -0.25363 0.34757
|
|
163 2S 1.64188 0.28299 -1.04783 -0.86074 0.95791
|
|
164 3S 0.21344 0.41871 -0.81765 -0.47260 1.22528
|
|
165 4S -0.04028 0.00926 0.02039 -0.02134 0.08224
|
|
166 5PX -0.38111 -0.11255 0.32427 0.09000 0.01659
|
|
167 5PY 0.26447 0.22710 0.11546 0.26190 0.07651
|
|
168 5PZ 0.24321 0.14631 0.36380 0.04148 -0.18671
|
|
169 6PX -0.12053 0.30495 0.21770 0.42330 -0.16407
|
|
170 6PY -0.10827 0.30639 -0.26600 0.08044 -0.29217
|
|
171 6PZ 0.98615 -0.27686 -0.12429 -0.36244 0.01135
|
|
172 7PX 0.04036 0.00966 0.03835 0.24347 -0.44268
|
|
173 7PY -0.23431 0.09408 -0.22521 -0.06252 0.01800
|
|
174 7PZ 0.13853 -0.04801 -0.35042 -0.13962 0.24024
|
|
175 8D 0 0.20521 -0.06657 0.26420 -0.15101 0.13189
|
|
176 8D+1 -0.45824 -0.07109 -0.50436 0.04788 0.30956
|
|
177 8D-1 0.09877 0.07379 0.15461 0.17280 -0.15011
|
|
178 8D+2 -0.08826 -0.22406 -0.27360 -0.13548 -0.15592
|
|
179 8D-2 -0.21184 -0.24627 -0.09018 -0.29220 0.18075
|
|
180 9D 0 0.13244 0.07678 -0.04444 0.02874 -0.02360
|
|
181 9D+1 -0.10163 0.17228 0.19454 0.08295 -0.03900
|
|
182 9D-1 0.03070 0.11898 -0.14480 -0.03919 0.13089
|
|
183 9D+2 -0.04257 -0.15597 0.08021 -0.05589 0.11612
|
|
184 9D-2 0.22063 0.03530 0.07315 0.11431 0.02269
|
|
171 172 173 174 175
|
|
V V V V V
|
|
Eigenvalues -- 6.16910 6.34924 6.37796 6.59453 6.73983
|
|
1 1 N 1S 0.04000 0.02234 0.05421 -0.00485 0.11520
|
|
2 2S -0.03765 0.06919 -0.08071 -0.16979 0.60909
|
|
3 3S -0.18247 -0.00043 -0.21226 -0.14938 0.21949
|
|
4 4S 3.98850 0.12696 0.15692 2.24024 0.23529
|
|
5 5S 0.08456 -0.08867 0.37508 -0.10325 0.28452
|
|
6 6PX -0.10930 0.04126 0.05730 0.15086 0.00330
|
|
7 6PY 0.64942 -0.00262 -0.02910 0.02296 0.08421
|
|
8 6PZ 0.11768 0.04887 0.04381 0.09084 0.23338
|
|
9 7PX 0.25258 0.29317 0.25336 -0.47265 -0.36751
|
|
10 7PY -2.21921 0.14144 0.00126 -0.06659 0.13061
|
|
11 7PZ -0.64575 0.10981 0.14763 -0.50409 -0.58236
|
|
12 8PX 0.29726 -0.37185 -0.40211 -0.46679 -0.47361
|
|
13 8PY -3.96391 -0.42796 1.27505 -2.22478 0.30580
|
|
14 8PZ -0.02515 -0.61654 -0.71868 -1.44554 -0.72637
|
|
15 9PX 0.10653 0.06935 -0.16240 -0.04241 -0.17099
|
|
16 9PY -0.21891 -0.08104 0.12955 -0.18551 0.11649
|
|
17 9PZ -0.06647 -0.09906 -0.02894 -0.29472 -0.06761
|
|
18 10D 0 0.09784 0.11412 0.16123 0.04674 0.02421
|
|
19 10D+1 -0.01939 0.00447 -0.14905 -0.01166 0.00455
|
|
20 10D-1 0.18137 -0.02536 -0.35311 0.02394 0.07291
|
|
21 10D+2 0.29492 -0.04057 -0.11116 -0.07312 -0.03100
|
|
22 10D-2 0.07606 -0.09089 0.12921 0.12846 0.24398
|
|
23 11D 0 -0.55738 -0.41418 -0.55348 -0.93688 -0.70992
|
|
24 11D+1 0.44450 0.20403 0.06920 0.43008 -1.32802
|
|
25 11D-1 -1.45601 -0.05105 1.34797 0.05073 -0.30098
|
|
26 11D+2 -0.80544 0.09399 0.77526 0.76122 -0.30923
|
|
27 11D-2 0.22121 0.37633 0.34829 0.33372 -1.36833
|
|
28 12D 0 -0.52242 -0.08463 -0.02954 -0.45736 -0.16509
|
|
29 12D+1 0.13851 0.07585 0.02311 0.04535 -0.34881
|
|
30 12D-1 -0.86426 0.04223 0.70265 0.13302 -0.15076
|
|
31 12D+2 -0.60879 0.06903 0.17622 0.02449 -0.08936
|
|
32 12D-2 0.07744 0.15642 0.32398 0.18611 -0.20837
|
|
33 13F 0 0.22312 -0.26835 -0.07645 -0.50336 -0.36129
|
|
34 13F+1 -0.15837 0.52204 0.47747 0.09631 -0.49493
|
|
35 13F-1 -0.15184 -0.28280 -0.17682 0.23911 -0.27801
|
|
36 13F+2 0.03891 0.40891 0.65431 -0.64100 0.26070
|
|
37 13F-2 -0.07152 0.16863 -0.08456 0.14166 -0.46193
|
|
38 13F+3 -0.15659 0.65149 -0.33439 -0.48315 0.15663
|
|
39 13F-3 -0.27693 0.25989 -0.06662 -0.17883 -0.05514
|
|
40 14F 0 -0.24827 -0.03645 0.04349 0.03535 -0.25947
|
|
41 14F+1 0.20508 -0.02723 0.04007 0.20121 -0.37834
|
|
42 14F-1 -0.26432 0.04873 0.56627 0.07788 -0.14836
|
|
43 14F+2 -0.17351 -0.15938 0.02034 0.21524 -0.06267
|
|
44 14F-2 0.11108 0.04874 0.04342 0.03598 -0.00134
|
|
45 14F+3 0.19561 -0.30409 -0.16401 -0.14372 -0.18518
|
|
46 14F-3 0.31297 -0.07334 -0.33054 -0.25739 0.12324
|
|
47 2 N 1S -0.04000 0.02234 -0.05421 0.00485 0.11520
|
|
48 2S 0.03765 0.06919 0.08071 0.16979 0.60909
|
|
49 3S 0.18247 -0.00043 0.21226 0.14938 0.21949
|
|
50 4S -3.98850 0.12696 -0.15692 -2.24024 0.23529
|
|
51 5S -0.08456 -0.08867 -0.37508 0.10325 0.28452
|
|
52 6PX -0.10930 -0.04126 0.05730 0.15086 -0.00330
|
|
53 6PY 0.64942 0.00262 -0.02910 0.02296 -0.08421
|
|
54 6PZ -0.11768 0.04887 -0.04381 -0.09084 0.23338
|
|
55 7PX 0.25258 -0.29317 0.25336 -0.47265 0.36751
|
|
56 7PY -2.21921 -0.14144 0.00126 -0.06659 -0.13061
|
|
57 7PZ 0.64575 0.10981 -0.14763 0.50409 -0.58236
|
|
58 8PX 0.29726 0.37185 -0.40211 -0.46679 0.47361
|
|
59 8PY -3.96391 0.42796 1.27505 -2.22478 -0.30580
|
|
60 8PZ 0.02515 -0.61654 0.71868 1.44554 -0.72637
|
|
61 9PX 0.10653 -0.06935 -0.16240 -0.04241 0.17099
|
|
62 9PY -0.21891 0.08104 0.12955 -0.18551 -0.11649
|
|
63 9PZ 0.06647 -0.09906 0.02894 0.29472 -0.06761
|
|
64 10D 0 -0.09784 0.11412 -0.16123 -0.04674 0.02421
|
|
65 10D+1 -0.01939 -0.00447 -0.14905 -0.01166 -0.00455
|
|
66 10D-1 0.18137 0.02536 -0.35311 0.02394 -0.07291
|
|
67 10D+2 -0.29492 -0.04057 0.11116 0.07312 -0.03100
|
|
68 10D-2 -0.07606 -0.09089 -0.12921 -0.12846 0.24398
|
|
69 11D 0 0.55738 -0.41418 0.55348 0.93688 -0.70992
|
|
70 11D+1 0.44450 -0.20403 0.06920 0.43008 1.32802
|
|
71 11D-1 -1.45601 0.05105 1.34797 0.05073 0.30098
|
|
72 11D+2 0.80544 0.09399 -0.77526 -0.76122 -0.30923
|
|
73 11D-2 -0.22121 0.37633 -0.34829 -0.33372 -1.36833
|
|
74 12D 0 0.52242 -0.08463 0.02954 0.45736 -0.16509
|
|
75 12D+1 0.13851 -0.07585 0.02311 0.04535 0.34881
|
|
76 12D-1 -0.86426 -0.04223 0.70265 0.13302 0.15076
|
|
77 12D+2 0.60879 0.06903 -0.17622 -0.02449 -0.08936
|
|
78 12D-2 -0.07744 0.15642 -0.32398 -0.18611 -0.20837
|
|
79 13F 0 -0.22312 -0.26835 0.07645 0.50336 -0.36129
|
|
80 13F+1 -0.15837 -0.52204 0.47747 0.09631 0.49493
|
|
81 13F-1 -0.15184 0.28280 -0.17682 0.23911 0.27801
|
|
82 13F+2 -0.03891 0.40891 -0.65431 0.64100 0.26070
|
|
83 13F-2 0.07152 0.16863 0.08456 -0.14166 -0.46193
|
|
84 13F+3 -0.15659 -0.65149 -0.33439 -0.48315 -0.15663
|
|
85 13F-3 -0.27693 -0.25989 -0.06662 -0.17883 0.05514
|
|
86 14F 0 0.24827 -0.03645 -0.04349 -0.03535 -0.25947
|
|
87 14F+1 0.20508 0.02723 0.04007 0.20121 0.37834
|
|
88 14F-1 -0.26432 -0.04873 0.56627 0.07788 0.14836
|
|
89 14F+2 0.17351 -0.15938 -0.02034 -0.21524 -0.06267
|
|
90 14F-2 -0.11108 0.04874 -0.04342 -0.03598 -0.00134
|
|
91 14F+3 0.19561 0.30409 -0.16401 -0.14372 0.18518
|
|
92 14F-3 0.31297 0.07334 -0.33054 -0.25739 -0.12324
|
|
93 3 H 1S 0.31666 0.18566 -0.07555 0.00928 0.98484
|
|
94 2S 1.70696 -0.03992 -0.88793 1.13558 1.37363
|
|
95 3S 1.81539 0.23222 -0.95251 1.08157 -0.12229
|
|
96 4S 0.08547 0.04938 -0.00597 0.14046 0.01786
|
|
97 5PX -0.11249 -0.36543 -0.29752 -0.13182 0.06881
|
|
98 5PY 0.14596 0.08588 -0.00203 -0.42028 -0.33309
|
|
99 5PZ -0.39805 -0.09208 -0.04211 0.06636 -0.72547
|
|
100 6PX -0.82522 -0.13217 0.08746 -0.59998 0.76422
|
|
101 6PY 0.29308 -0.14742 -0.48648 -0.05909 -0.23872
|
|
102 6PZ -0.50899 0.50075 0.62561 -0.12863 0.27613
|
|
103 7PX -0.33508 0.04729 0.21201 -0.14549 0.25951
|
|
104 7PY -0.25966 -0.09974 -0.21334 0.05623 0.03576
|
|
105 7PZ -0.32989 0.07097 0.38488 -0.13544 0.23839
|
|
106 8D 0 0.22927 -0.19869 -0.09159 -0.33947 0.01645
|
|
107 8D+1 0.24468 0.34153 0.29044 0.15111 -0.42161
|
|
108 8D-1 -0.27485 -0.20153 -0.10763 0.34752 0.03591
|
|
109 8D+2 0.40676 0.10875 -0.10300 -0.03263 -0.18877
|
|
110 8D-2 -0.08658 0.18565 0.20077 0.20979 -0.08477
|
|
111 9D 0 -0.08465 -0.21421 -0.16820 -0.00763 -0.20608
|
|
112 9D+1 0.12833 -0.09221 -0.11413 0.11207 -0.22679
|
|
113 9D-1 0.01936 0.03779 0.09031 -0.17765 -0.10176
|
|
114 9D+2 -0.06374 0.01331 -0.01989 0.04445 0.00345
|
|
115 9D-2 0.07345 -0.07168 -0.04637 -0.00697 -0.16627
|
|
116 4 H 1S 0.20665 -0.07826 -0.21294 -0.35005 0.41749
|
|
117 2S -0.12972 -0.02827 -0.01885 -1.16724 -0.91799
|
|
118 3S 0.06348 -0.20216 -0.24674 -0.12978 -0.89543
|
|
119 4S 0.08329 -0.04499 -0.13022 -0.01733 -0.09936
|
|
120 5PX 0.23443 -0.03175 0.10750 -0.18910 0.35171
|
|
121 5PY 0.09945 -0.29823 0.20571 0.41129 -0.31116
|
|
122 5PZ 0.20396 -0.20785 -0.34153 -0.00117 -0.17557
|
|
123 6PX -0.30287 0.27382 0.53253 -0.00507 -0.94386
|
|
124 6PY 0.19413 0.45482 0.59957 0.78072 -0.25968
|
|
125 6PZ 0.29762 0.20367 -0.10693 -0.08354 -0.57694
|
|
126 7PX -0.14953 -0.04253 0.11806 0.02099 -0.42528
|
|
127 7PY -0.12635 0.33915 0.17198 0.09317 -0.05733
|
|
128 7PZ 0.02615 0.11256 0.10612 -0.02155 -0.06844
|
|
129 8D 0 0.29711 0.04799 -0.21483 0.06223 -0.20227
|
|
130 8D+1 0.29354 -0.17428 -0.29779 0.13154 -0.33260
|
|
131 8D-1 0.10225 0.09270 0.25338 0.14537 0.00598
|
|
132 8D+2 0.22002 0.03364 0.48389 0.36791 -0.22373
|
|
133 8D-2 0.38284 -0.34769 0.11948 0.41454 -0.15755
|
|
134 9D 0 0.09881 -0.04856 -0.08970 -0.02392 0.09097
|
|
135 9D+1 -0.03769 0.11218 0.09199 -0.03028 -0.16825
|
|
136 9D-1 -0.01501 -0.00638 -0.03788 0.04791 0.03872
|
|
137 9D+2 -0.14070 0.10709 0.12258 0.02207 -0.29752
|
|
138 9D-2 -0.07638 0.22292 0.02908 -0.00392 0.04182
|
|
139 5 H 1S -0.31666 0.18566 0.07555 -0.00928 0.98484
|
|
140 2S -1.70696 -0.03992 0.88793 -1.13558 1.37363
|
|
141 3S -1.81539 0.23222 0.95251 -1.08157 -0.12229
|
|
142 4S -0.08547 0.04938 0.00597 -0.14046 0.01786
|
|
143 5PX -0.11249 0.36543 -0.29752 -0.13182 -0.06881
|
|
144 5PY 0.14596 -0.08588 -0.00203 -0.42028 0.33309
|
|
145 5PZ 0.39805 -0.09208 0.04211 -0.06636 -0.72547
|
|
146 6PX -0.82522 0.13217 0.08746 -0.59998 -0.76422
|
|
147 6PY 0.29308 0.14742 -0.48648 -0.05909 0.23872
|
|
148 6PZ 0.50899 0.50075 -0.62561 0.12863 0.27613
|
|
149 7PX -0.33508 -0.04729 0.21201 -0.14549 -0.25951
|
|
150 7PY -0.25966 0.09974 -0.21334 0.05623 -0.03576
|
|
151 7PZ 0.32989 0.07097 -0.38488 0.13544 0.23839
|
|
152 8D 0 -0.22927 -0.19869 0.09159 0.33947 0.01645
|
|
153 8D+1 0.24468 -0.34153 0.29044 0.15111 0.42161
|
|
154 8D-1 -0.27485 0.20153 -0.10763 0.34752 -0.03591
|
|
155 8D+2 -0.40676 0.10875 0.10300 0.03263 -0.18877
|
|
156 8D-2 0.08658 0.18565 -0.20077 -0.20979 -0.08477
|
|
157 9D 0 0.08465 -0.21421 0.16820 0.00763 -0.20608
|
|
158 9D+1 0.12833 0.09221 -0.11413 0.11207 0.22679
|
|
159 9D-1 0.01936 -0.03779 0.09031 -0.17765 0.10176
|
|
160 9D+2 0.06374 0.01331 0.01989 -0.04445 0.00345
|
|
161 9D-2 -0.07345 -0.07168 0.04637 0.00697 -0.16627
|
|
162 6 H 1S -0.20665 -0.07826 0.21294 0.35005 0.41749
|
|
163 2S 0.12972 -0.02827 0.01885 1.16724 -0.91799
|
|
164 3S -0.06348 -0.20216 0.24674 0.12978 -0.89543
|
|
165 4S -0.08329 -0.04499 0.13022 0.01733 -0.09936
|
|
166 5PX 0.23443 0.03175 0.10750 -0.18910 -0.35171
|
|
167 5PY 0.09945 0.29823 0.20571 0.41129 0.31116
|
|
168 5PZ -0.20396 -0.20785 0.34153 0.00117 -0.17557
|
|
169 6PX -0.30287 -0.27382 0.53253 -0.00507 0.94386
|
|
170 6PY 0.19413 -0.45482 0.59957 0.78072 0.25968
|
|
171 6PZ -0.29762 0.20367 0.10693 0.08354 -0.57694
|
|
172 7PX -0.14953 0.04253 0.11806 0.02099 0.42528
|
|
173 7PY -0.12635 -0.33915 0.17198 0.09317 0.05733
|
|
174 7PZ -0.02615 0.11256 -0.10612 0.02155 -0.06844
|
|
175 8D 0 -0.29711 0.04799 0.21483 -0.06223 -0.20227
|
|
176 8D+1 0.29354 0.17428 -0.29779 0.13154 0.33260
|
|
177 8D-1 0.10225 -0.09270 0.25338 0.14537 -0.00598
|
|
178 8D+2 -0.22002 0.03364 -0.48389 -0.36791 -0.22373
|
|
179 8D-2 -0.38284 -0.34769 -0.11948 -0.41454 -0.15755
|
|
180 9D 0 -0.09881 -0.04856 0.08970 0.02392 0.09097
|
|
181 9D+1 -0.03769 -0.11218 0.09199 -0.03028 0.16825
|
|
182 9D-1 -0.01501 0.00638 -0.03788 0.04791 -0.03872
|
|
183 9D+2 0.14070 0.10709 -0.12258 -0.02207 -0.29752
|
|
184 9D-2 0.07638 0.22292 -0.02908 0.00392 0.04182
|
|
176 177 178 179 180
|
|
V V V V V
|
|
Eigenvalues -- 6.81739 6.96188 7.07433 7.17735 7.38725
|
|
1 1 N 1S -0.09096 0.03142 -0.00720 -0.08053 0.02319
|
|
2 2S -0.74372 0.32698 -0.19155 -0.20079 -0.62065
|
|
3 3S -0.47475 0.26512 -0.21309 -0.02951 -0.71435
|
|
4 4S 2.84208 -3.01723 3.86261 4.76332 5.97896
|
|
5 5S -1.02710 -0.55867 1.07010 1.04179 1.09198
|
|
6 6PX 0.17444 -0.19134 -0.22430 0.01428 -0.14618
|
|
7 6PY 0.09449 0.08393 -0.15760 -0.04338 0.78883
|
|
8 6PZ -0.03295 -0.25999 -0.16495 -0.07403 0.03861
|
|
9 7PX -0.28542 0.28126 0.17707 -0.82754 1.10708
|
|
10 7PY -0.30903 -0.38231 0.47972 2.28926 -3.64485
|
|
11 7PZ -0.05661 0.52210 -0.00464 1.00638 -0.63667
|
|
12 8PX -0.25893 1.94900 0.34676 -1.41263 1.12056
|
|
13 8PY -2.66160 -1.11170 0.27668 0.20483 -5.71456
|
|
14 8PZ 0.14136 0.67679 1.18813 0.94317 -0.41164
|
|
15 9PX 0.02333 0.27952 0.00682 -0.22776 0.11450
|
|
16 9PY -0.15613 -0.08997 -0.07672 0.03030 -0.48025
|
|
17 9PZ -0.27725 0.01885 0.15796 0.06049 0.03972
|
|
18 10D 0 -0.05090 -0.21996 -0.25198 0.49103 -0.13601
|
|
19 10D+1 0.04272 0.00670 -0.04143 0.32283 -0.19599
|
|
20 10D-1 0.18398 -0.19022 -0.43809 0.16826 -0.22354
|
|
21 10D+2 -0.13269 0.12177 0.15428 0.85151 -0.26378
|
|
22 10D-2 0.02097 -0.43156 -0.14927 -0.03187 0.09132
|
|
23 11D 0 0.25349 1.27952 1.31340 -0.60630 -1.22261
|
|
24 11D+1 1.07915 -0.24719 0.55871 -0.51332 -0.48087
|
|
25 11D-1 -0.92204 0.63809 2.26363 0.58503 0.54757
|
|
26 11D+2 0.57641 -1.03583 -0.08102 -1.23385 -2.79891
|
|
27 11D-2 -0.11679 2.43416 0.61442 -0.63949 0.08922
|
|
28 12D 0 -0.03864 0.38019 0.77206 -0.41459 -0.47153
|
|
29 12D+1 0.28698 -0.15832 0.22636 -0.25654 -0.17603
|
|
30 12D-1 -0.66313 0.24123 0.77380 0.16336 0.12894
|
|
31 12D+2 0.06248 -0.71492 -0.19413 -0.56122 -1.30827
|
|
32 12D-2 0.10086 0.73069 0.41998 -0.20814 0.15784
|
|
33 13F 0 0.51499 -0.01229 0.44104 0.00528 -0.26547
|
|
34 13F+1 0.41829 -0.17746 -0.05583 0.02481 -0.26580
|
|
35 13F-1 0.13842 0.27065 0.53075 0.25603 0.53588
|
|
36 13F+2 -0.10984 -0.06858 0.00965 -0.08239 0.11484
|
|
37 13F-2 0.37221 -0.13404 0.11227 0.08311 -0.14746
|
|
38 13F+3 -0.09506 0.62864 -0.19382 -0.01000 0.19916
|
|
39 13F-3 0.58479 -0.38091 -0.41729 0.24282 0.54869
|
|
40 14F 0 0.21165 0.12722 0.76866 -0.27243 0.08120
|
|
41 14F+1 0.10200 -0.34360 0.05940 -0.21791 -0.10344
|
|
42 14F-1 -0.31316 0.32530 0.44073 0.43662 0.43000
|
|
43 14F+2 -0.28237 -0.07270 0.20569 -0.09736 -0.05768
|
|
44 14F-2 0.14984 -0.02801 0.10232 0.09736 0.06888
|
|
45 14F+3 -0.27324 0.53780 0.12193 0.26671 0.09132
|
|
46 14F-3 -0.21905 -0.64628 -0.14016 0.61404 0.21300
|
|
47 2 N 1S 0.09096 0.03142 0.00720 -0.08053 -0.02319
|
|
48 2S 0.74372 0.32698 0.19155 -0.20079 0.62065
|
|
49 3S 0.47475 0.26512 0.21309 -0.02951 0.71435
|
|
50 4S -2.84208 -3.01723 -3.86261 4.76332 -5.97896
|
|
51 5S 1.02710 -0.55867 -1.07010 1.04179 -1.09198
|
|
52 6PX 0.17444 0.19134 -0.22430 -0.01428 -0.14618
|
|
53 6PY 0.09449 -0.08393 -0.15760 0.04338 0.78883
|
|
54 6PZ 0.03295 -0.25999 0.16495 -0.07403 -0.03861
|
|
55 7PX -0.28542 -0.28126 0.17707 0.82754 1.10708
|
|
56 7PY -0.30903 0.38231 0.47972 -2.28926 -3.64485
|
|
57 7PZ 0.05661 0.52210 0.00464 1.00638 0.63667
|
|
58 8PX -0.25893 -1.94900 0.34676 1.41263 1.12056
|
|
59 8PY -2.66160 1.11170 0.27668 -0.20483 -5.71456
|
|
60 8PZ -0.14136 0.67679 -1.18813 0.94317 0.41164
|
|
61 9PX 0.02333 -0.27952 0.00682 0.22776 0.11450
|
|
62 9PY -0.15613 0.08997 -0.07672 -0.03030 -0.48025
|
|
63 9PZ 0.27725 0.01885 -0.15796 0.06049 -0.03972
|
|
64 10D 0 0.05090 -0.21996 0.25198 0.49103 0.13601
|
|
65 10D+1 0.04272 -0.00670 -0.04143 -0.32283 -0.19599
|
|
66 10D-1 0.18398 0.19022 -0.43809 -0.16826 -0.22354
|
|
67 10D+2 0.13269 0.12177 -0.15428 0.85151 0.26378
|
|
68 10D-2 -0.02097 -0.43156 0.14927 -0.03187 -0.09132
|
|
69 11D 0 -0.25349 1.27952 -1.31340 -0.60630 1.22261
|
|
70 11D+1 1.07915 0.24719 0.55871 0.51332 -0.48087
|
|
71 11D-1 -0.92204 -0.63809 2.26363 -0.58503 0.54757
|
|
72 11D+2 -0.57641 -1.03583 0.08102 -1.23385 2.79891
|
|
73 11D-2 0.11679 2.43416 -0.61442 -0.63949 -0.08922
|
|
74 12D 0 0.03864 0.38019 -0.77206 -0.41459 0.47153
|
|
75 12D+1 0.28698 0.15832 0.22636 0.25654 -0.17603
|
|
76 12D-1 -0.66313 -0.24123 0.77380 -0.16336 0.12894
|
|
77 12D+2 -0.06248 -0.71492 0.19413 -0.56122 1.30827
|
|
78 12D-2 -0.10086 0.73069 -0.41998 -0.20814 -0.15784
|
|
79 13F 0 -0.51499 -0.01229 -0.44104 0.00528 0.26547
|
|
80 13F+1 0.41829 0.17746 -0.05583 -0.02481 -0.26580
|
|
81 13F-1 0.13842 -0.27065 0.53075 -0.25603 0.53588
|
|
82 13F+2 0.10984 -0.06858 -0.00965 -0.08239 -0.11484
|
|
83 13F-2 -0.37221 -0.13404 -0.11227 0.08311 0.14746
|
|
84 13F+3 -0.09506 -0.62864 -0.19382 0.01000 0.19916
|
|
85 13F-3 0.58479 0.38091 -0.41729 -0.24282 0.54869
|
|
86 14F 0 -0.21165 0.12722 -0.76866 -0.27243 -0.08120
|
|
87 14F+1 0.10200 0.34360 0.05940 0.21791 -0.10344
|
|
88 14F-1 -0.31316 -0.32530 0.44073 -0.43662 0.43000
|
|
89 14F+2 0.28237 -0.07270 -0.20569 -0.09736 0.05768
|
|
90 14F-2 -0.14984 -0.02801 -0.10232 0.09736 -0.06888
|
|
91 14F+3 -0.27324 -0.53780 0.12193 -0.26671 0.09132
|
|
92 14F-3 -0.21905 0.64628 -0.14016 -0.61404 0.21300
|
|
93 3 H 1S -0.44464 -0.52526 -1.16280 0.10662 -0.05248
|
|
94 2S 0.17696 -0.76689 -3.17923 -2.77314 1.26721
|
|
95 3S 1.40651 -0.55523 -1.20056 -0.81458 1.21947
|
|
96 4S 0.17361 -0.01651 -0.03134 -0.04476 0.12329
|
|
97 5PX -0.11217 0.23154 0.23668 0.18688 0.02393
|
|
98 5PY 0.36635 -0.00871 0.17642 -0.06752 -0.25613
|
|
99 5PZ 0.34404 0.16911 0.57304 0.44860 -0.20909
|
|
100 6PX -0.49270 0.33570 0.28465 0.89133 0.06116
|
|
101 6PY 0.57824 -0.19531 -0.11401 -0.16057 -0.84355
|
|
102 6PZ -0.65603 0.02871 -0.03500 1.33207 -0.65328
|
|
103 7PX -0.08307 0.11558 0.06417 0.21522 -0.02211
|
|
104 7PY 0.13998 -0.06819 -0.12824 -0.08237 -0.54482
|
|
105 7PZ -0.44339 0.20181 0.07104 0.16818 -0.28152
|
|
106 8D 0 0.17451 0.11798 0.15673 -0.44534 0.16229
|
|
107 8D+1 0.31337 -0.10573 0.01018 -0.38144 -0.01136
|
|
108 8D-1 -0.24101 0.19300 0.26727 -0.06467 0.37884
|
|
109 8D+2 0.32057 -0.08522 -0.16668 -0.15647 -0.17384
|
|
110 8D-2 -0.02646 -0.11868 -0.04316 -0.06167 0.08406
|
|
111 9D 0 0.17648 -0.08240 0.14821 -0.04505 -0.03920
|
|
112 9D+1 0.10674 -0.09351 0.06106 -0.11546 -0.04598
|
|
113 9D-1 0.04871 0.10518 0.15124 0.15625 0.27111
|
|
114 9D+2 0.04760 0.02876 -0.12535 -0.05640 -0.09805
|
|
115 9D-2 -0.05547 -0.06388 -0.03256 0.02831 0.02482
|
|
116 4 H 1S -0.86908 1.18674 0.46482 0.26766 0.31539
|
|
117 2S -0.67906 3.60976 -0.43538 -2.73628 2.84992
|
|
118 3S 0.68490 1.85377 -0.10744 -1.28542 1.77225
|
|
119 4S 0.07253 0.06100 -0.02600 -0.08404 0.15505
|
|
120 5PX -0.63969 0.66889 0.15175 -0.35263 0.47423
|
|
121 5PY 0.13516 -0.13037 0.14019 -0.12704 -0.25014
|
|
122 5PZ 0.04680 0.24983 0.25966 -0.10125 0.07877
|
|
123 6PX 0.43918 0.22354 -0.45990 -1.27403 1.03183
|
|
124 6PY 0.29026 0.78341 0.67868 -0.43710 -0.61720
|
|
125 6PZ 0.81641 0.62419 0.23923 -0.72552 0.27627
|
|
126 7PX 0.22934 0.15719 -0.03275 -0.24238 0.43687
|
|
127 7PY 0.05437 0.20023 0.22417 -0.16020 -0.27051
|
|
128 7PZ 0.30526 0.21367 0.04897 -0.23519 0.09634
|
|
129 8D 0 0.10409 0.25829 0.22536 0.11935 -0.18344
|
|
130 8D+1 0.38512 0.07562 0.15797 -0.32759 0.03757
|
|
131 8D-1 -0.01799 -0.03080 -0.04635 0.00508 -0.10974
|
|
132 8D+2 0.04804 0.00863 0.01684 -0.44491 0.18539
|
|
133 8D-2 -0.08592 0.27450 0.42342 -0.03402 -0.29165
|
|
134 9D 0 -0.10929 0.21747 0.01385 -0.04094 -0.04025
|
|
135 9D+1 0.24015 0.05309 0.02417 -0.06540 0.03291
|
|
136 9D-1 -0.05521 0.01861 -0.04031 0.00916 0.00018
|
|
137 9D+2 0.10375 -0.04520 0.00948 -0.09240 -0.01986
|
|
138 9D-2 -0.02745 0.37287 0.08449 -0.26001 -0.20062
|
|
139 5 H 1S 0.44464 -0.52526 1.16280 0.10662 0.05248
|
|
140 2S -0.17696 -0.76689 3.17923 -2.77314 -1.26721
|
|
141 3S -1.40651 -0.55523 1.20056 -0.81458 -1.21947
|
|
142 4S -0.17361 -0.01651 0.03134 -0.04476 -0.12329
|
|
143 5PX -0.11217 -0.23154 0.23668 -0.18688 0.02393
|
|
144 5PY 0.36635 0.00871 0.17642 0.06752 -0.25613
|
|
145 5PZ -0.34404 0.16911 -0.57304 0.44860 0.20909
|
|
146 6PX -0.49270 -0.33570 0.28465 -0.89133 0.06116
|
|
147 6PY 0.57824 0.19531 -0.11401 0.16057 -0.84355
|
|
148 6PZ 0.65603 0.02871 0.03500 1.33207 0.65328
|
|
149 7PX -0.08307 -0.11558 0.06417 -0.21522 -0.02211
|
|
150 7PY 0.13998 0.06819 -0.12824 0.08237 -0.54482
|
|
151 7PZ 0.44339 0.20181 -0.07104 0.16818 0.28152
|
|
152 8D 0 -0.17451 0.11798 -0.15673 -0.44534 -0.16229
|
|
153 8D+1 0.31337 0.10573 0.01018 0.38144 -0.01136
|
|
154 8D-1 -0.24101 -0.19300 0.26727 0.06467 0.37884
|
|
155 8D+2 -0.32057 -0.08522 0.16668 -0.15647 0.17384
|
|
156 8D-2 0.02646 -0.11868 0.04316 -0.06167 -0.08406
|
|
157 9D 0 -0.17648 -0.08240 -0.14821 -0.04505 0.03920
|
|
158 9D+1 0.10674 0.09351 0.06106 0.11546 -0.04598
|
|
159 9D-1 0.04871 -0.10518 0.15124 -0.15625 0.27111
|
|
160 9D+2 -0.04760 0.02876 0.12535 -0.05640 0.09805
|
|
161 9D-2 0.05547 -0.06388 0.03256 0.02831 -0.02482
|
|
162 6 H 1S 0.86908 1.18674 -0.46482 0.26766 -0.31539
|
|
163 2S 0.67906 3.60976 0.43538 -2.73628 -2.84992
|
|
164 3S -0.68490 1.85377 0.10744 -1.28542 -1.77225
|
|
165 4S -0.07253 0.06100 0.02600 -0.08404 -0.15505
|
|
166 5PX -0.63969 -0.66889 0.15175 0.35263 0.47423
|
|
167 5PY 0.13516 0.13037 0.14019 0.12704 -0.25014
|
|
168 5PZ -0.04680 0.24983 -0.25966 -0.10125 -0.07877
|
|
169 6PX 0.43918 -0.22354 -0.45990 1.27403 1.03183
|
|
170 6PY 0.29026 -0.78341 0.67868 0.43710 -0.61720
|
|
171 6PZ -0.81641 0.62419 -0.23923 -0.72552 -0.27627
|
|
172 7PX 0.22934 -0.15719 -0.03275 0.24238 0.43687
|
|
173 7PY 0.05437 -0.20023 0.22417 0.16020 -0.27051
|
|
174 7PZ -0.30526 0.21367 -0.04897 -0.23519 -0.09634
|
|
175 8D 0 -0.10409 0.25829 -0.22536 0.11935 0.18344
|
|
176 8D+1 0.38512 -0.07562 0.15797 0.32759 0.03757
|
|
177 8D-1 -0.01799 0.03080 -0.04635 -0.00508 -0.10974
|
|
178 8D+2 -0.04804 0.00863 -0.01684 -0.44491 -0.18539
|
|
179 8D-2 0.08592 0.27450 -0.42342 -0.03402 0.29165
|
|
180 9D 0 0.10929 0.21747 -0.01385 -0.04094 0.04025
|
|
181 9D+1 0.24015 -0.05309 0.02417 0.06540 0.03291
|
|
182 9D-1 -0.05521 -0.01861 -0.04031 -0.00916 0.00018
|
|
183 9D+2 -0.10375 -0.04520 -0.00948 -0.09240 0.01986
|
|
184 9D-2 0.02745 0.37287 -0.08449 -0.26001 0.20062
|
|
181 182 183 184
|
|
V V V V
|
|
Eigenvalues -- 7.74415 7.74855 16.53959 16.75826
|
|
1 1 N 1S 0.01808 0.01174 1.59552 1.62805
|
|
2 2S 0.03176 0.03044 7.27962 7.64793
|
|
3 3S -0.02406 -0.00037 -1.92266 -1.68765
|
|
4 4S -0.83845 -0.62856 -0.95182 3.80443
|
|
5 5S -0.15900 -0.09259 -2.65060 0.16945
|
|
6 6PX -0.30968 0.25292 0.08164 0.11927
|
|
7 6PY -0.02591 0.04911 0.02260 -0.08602
|
|
8 6PZ -0.24619 0.28545 -0.09514 -0.10559
|
|
9 7PX 3.33876 -2.99569 -1.36761 -1.60720
|
|
10 7PY 0.10876 -0.39259 0.88988 0.40775
|
|
11 7PZ 2.87165 -3.13419 1.47295 1.38782
|
|
12 8PX 4.34815 -2.38787 -0.31000 0.62329
|
|
13 8PY 0.15254 -0.46828 4.47459 0.88473
|
|
14 8PZ 2.40069 -3.60715 -0.21492 0.33553
|
|
15 9PX 0.34560 -0.27694 0.03913 0.28039
|
|
16 9PY 0.12132 -0.00883 1.15356 0.12724
|
|
17 9PZ 0.23883 -0.40670 0.11151 -0.03319
|
|
18 10D 0 0.62689 -0.66843 0.07553 -0.05796
|
|
19 10D+1 -0.01505 -0.02191 0.22314 0.17980
|
|
20 10D-1 0.35934 -0.39273 0.11653 0.13568
|
|
21 10D+2 -0.46746 0.41531 0.14696 0.00134
|
|
22 10D-2 0.40115 -0.33276 -0.09345 -0.10221
|
|
23 11D 0 1.12780 -1.20412 -0.12519 0.67536
|
|
24 11D+1 0.01603 -0.09354 0.20703 0.61973
|
|
25 11D-1 0.59216 -0.66582 0.47011 0.24400
|
|
26 11D+2 -0.71678 0.56372 -0.03616 0.90797
|
|
27 11D-2 0.23315 -0.67667 -0.37352 -0.05495
|
|
28 12D 0 0.54053 -0.89452 0.11275 0.64865
|
|
29 12D+1 0.00827 -0.07092 -0.23703 -0.09832
|
|
30 12D-1 0.01346 0.13138 0.22655 -0.16542
|
|
31 12D+2 -0.54475 0.25219 0.53735 0.48885
|
|
32 12D-2 -0.63135 -0.23719 -0.14378 0.08205
|
|
33 13F 0 0.14080 -0.14585 0.20560 0.28856
|
|
34 13F+1 -0.07387 0.01945 0.23671 0.29766
|
|
35 13F-1 0.39403 -0.42916 0.27303 0.14738
|
|
36 13F+2 0.10339 -0.03014 -0.14500 -0.11076
|
|
37 13F-2 0.03163 -0.04199 0.13265 0.13681
|
|
38 13F+3 0.23186 -0.14991 -0.15019 -0.17432
|
|
39 13F-3 -0.27274 0.33074 0.30473 0.14540
|
|
40 14F 0 -0.07538 0.08484 -0.41239 -0.02055
|
|
41 14F+1 0.08166 -0.04216 -0.15198 -0.40948
|
|
42 14F-1 -0.20004 0.08940 -0.12819 -0.42135
|
|
43 14F+2 -0.00281 0.04051 0.28814 -0.03341
|
|
44 14F-2 0.01391 -0.00317 -0.13130 -0.35994
|
|
45 14F+3 -0.16981 0.12270 0.31278 -0.04834
|
|
46 14F-3 0.08571 -0.02886 0.14776 -0.76796
|
|
47 2 N 1S 0.01808 -0.01174 -1.59552 1.62805
|
|
48 2S 0.03176 -0.03044 -7.27962 7.64793
|
|
49 3S -0.02406 0.00037 1.92266 -1.68765
|
|
50 4S -0.83845 0.62856 0.95182 3.80443
|
|
51 5S -0.15900 0.09259 2.65060 0.16945
|
|
52 6PX 0.30968 0.25292 0.08164 -0.11927
|
|
53 6PY 0.02591 0.04911 0.02260 0.08602
|
|
54 6PZ -0.24619 -0.28545 0.09514 -0.10559
|
|
55 7PX -3.33876 -2.99569 -1.36761 1.60720
|
|
56 7PY -0.10876 -0.39259 0.88988 -0.40775
|
|
57 7PZ 2.87165 3.13419 -1.47295 1.38782
|
|
58 8PX -4.34815 -2.38787 -0.31000 -0.62329
|
|
59 8PY -0.15254 -0.46828 4.47459 -0.88473
|
|
60 8PZ 2.40069 3.60715 0.21492 0.33553
|
|
61 9PX -0.34560 -0.27694 0.03913 -0.28039
|
|
62 9PY -0.12132 -0.00883 1.15356 -0.12724
|
|
63 9PZ 0.23883 0.40670 -0.11151 -0.03319
|
|
64 10D 0 0.62689 0.66843 -0.07553 -0.05796
|
|
65 10D+1 0.01505 -0.02191 0.22314 -0.17980
|
|
66 10D-1 -0.35934 -0.39273 0.11653 -0.13568
|
|
67 10D+2 -0.46746 -0.41531 -0.14696 0.00134
|
|
68 10D-2 0.40115 0.33276 0.09345 -0.10221
|
|
69 11D 0 1.12780 1.20412 0.12519 0.67536
|
|
70 11D+1 -0.01603 -0.09354 0.20703 -0.61973
|
|
71 11D-1 -0.59216 -0.66582 0.47011 -0.24400
|
|
72 11D+2 -0.71678 -0.56372 0.03616 0.90797
|
|
73 11D-2 0.23315 0.67667 0.37352 -0.05495
|
|
74 12D 0 0.54053 0.89452 -0.11275 0.64865
|
|
75 12D+1 -0.00827 -0.07092 -0.23703 0.09832
|
|
76 12D-1 -0.01346 0.13138 0.22655 0.16542
|
|
77 12D+2 -0.54475 -0.25219 -0.53735 0.48885
|
|
78 12D-2 -0.63135 0.23719 0.14378 0.08205
|
|
79 13F 0 0.14080 0.14585 -0.20560 0.28856
|
|
80 13F+1 0.07387 0.01945 0.23671 -0.29766
|
|
81 13F-1 -0.39403 -0.42916 0.27303 -0.14738
|
|
82 13F+2 0.10339 0.03014 0.14500 -0.11076
|
|
83 13F-2 0.03163 0.04199 -0.13265 0.13681
|
|
84 13F+3 -0.23186 -0.14991 -0.15019 0.17432
|
|
85 13F-3 0.27274 0.33074 0.30473 -0.14540
|
|
86 14F 0 -0.07538 -0.08484 0.41239 -0.02055
|
|
87 14F+1 -0.08166 -0.04216 -0.15198 0.40948
|
|
88 14F-1 0.20004 0.08940 -0.12819 0.42135
|
|
89 14F+2 -0.00281 -0.04051 -0.28814 -0.03341
|
|
90 14F-2 0.01391 0.00317 0.13130 -0.35994
|
|
91 14F+3 0.16981 0.12270 0.31278 0.04834
|
|
92 14F-3 -0.08571 -0.02886 0.14776 0.76796
|
|
93 3 H 1S -0.06256 0.10630 0.08889 -0.00223
|
|
94 2S -5.13999 6.07298 -2.66697 -3.12033
|
|
95 3S -2.37810 2.91684 -1.50697 -1.70557
|
|
96 4S -0.21794 0.25763 -0.44080 -0.07548
|
|
97 5PX 0.22032 -0.23159 0.13665 0.13805
|
|
98 5PY 0.28980 -0.29831 0.13793 0.25800
|
|
99 5PZ 0.72469 -0.82561 0.39908 0.39684
|
|
100 6PX 0.31583 -0.48770 0.41820 0.66422
|
|
101 6PY 1.20052 -1.08736 0.47449 1.08461
|
|
102 6PZ 2.21703 -2.48495 2.24076 1.93992
|
|
103 7PX 0.17745 -0.17983 -0.01730 0.22056
|
|
104 7PY 0.28721 -0.38020 0.21009 0.41433
|
|
105 7PZ 0.63618 -0.62891 0.86538 0.82845
|
|
106 8D 0 -0.50483 0.60429 -0.49956 -0.34254
|
|
107 8D+1 -0.27427 0.31687 -0.26023 -0.21130
|
|
108 8D-1 -0.47792 0.48031 -0.33434 -0.41458
|
|
109 8D+2 0.10453 -0.06515 -0.02543 0.12481
|
|
110 8D-2 -0.12752 0.11846 -0.06807 -0.12141
|
|
111 9D 0 -0.25204 0.25312 -0.48832 -0.45490
|
|
112 9D+1 -0.11027 0.06320 -0.10806 -0.21686
|
|
113 9D-1 -0.11241 0.15032 -0.37258 -0.36110
|
|
114 9D+2 0.09284 0.01758 0.02014 0.07140
|
|
115 9D-2 -0.01090 0.03770 0.03000 -0.02607
|
|
116 4 H 1S 0.02146 -0.10910 0.07754 -0.00336
|
|
117 2S 6.00602 -4.98245 -2.99756 -2.37634
|
|
118 3S 2.80564 -2.37963 -1.97440 -0.63049
|
|
119 4S 0.22215 -0.23523 -0.19595 -0.04288
|
|
120 5PX 0.84511 -0.75682 -0.41272 -0.42064
|
|
121 5PY -0.25478 0.18311 0.10770 0.18243
|
|
122 5PZ 0.22220 -0.20958 -0.15235 -0.09175
|
|
123 6PX 2.47751 -2.35957 -2.27386 -2.08923
|
|
124 6PY -1.10235 0.63568 0.08767 1.26152
|
|
125 6PZ 0.42025 -0.37540 -0.76508 -0.15490
|
|
126 7PX 0.62977 -0.62041 -0.96076 -0.71600
|
|
127 7PY -0.44299 0.09382 0.15102 0.45537
|
|
128 7PZ 0.14494 -0.15330 -0.40157 0.10258
|
|
129 8D 0 -0.38399 0.32822 0.25014 0.27846
|
|
130 8D+1 0.30925 -0.29797 -0.28656 -0.15648
|
|
131 8D-1 -0.10651 0.07005 0.04046 0.05090
|
|
132 8D+2 0.49139 -0.56653 -0.46517 -0.36466
|
|
133 8D-2 -0.46042 0.29715 0.22509 0.42084
|
|
134 9D 0 -0.10538 0.18436 0.27177 0.34196
|
|
135 9D+1 0.04341 -0.09468 -0.23567 -0.08622
|
|
136 9D-1 0.00529 0.02903 -0.01096 0.07582
|
|
137 9D+2 0.22986 -0.23045 -0.42851 -0.37311
|
|
138 9D-2 -0.10328 0.09719 0.20096 0.59307
|
|
139 5 H 1S -0.06256 -0.10630 -0.08889 -0.00223
|
|
140 2S -5.13999 -6.07298 2.66697 -3.12033
|
|
141 3S -2.37810 -2.91684 1.50697 -1.70557
|
|
142 4S -0.21794 -0.25763 0.44080 -0.07548
|
|
143 5PX -0.22032 -0.23159 0.13665 -0.13805
|
|
144 5PY -0.28980 -0.29831 0.13793 -0.25800
|
|
145 5PZ 0.72469 0.82561 -0.39908 0.39684
|
|
146 6PX -0.31583 -0.48770 0.41820 -0.66422
|
|
147 6PY -1.20052 -1.08736 0.47449 -1.08461
|
|
148 6PZ 2.21703 2.48495 -2.24076 1.93992
|
|
149 7PX -0.17745 -0.17983 -0.01730 -0.22056
|
|
150 7PY -0.28721 -0.38020 0.21009 -0.41433
|
|
151 7PZ 0.63618 0.62891 -0.86538 0.82845
|
|
152 8D 0 -0.50483 -0.60429 0.49956 -0.34254
|
|
153 8D+1 0.27427 0.31687 -0.26023 0.21130
|
|
154 8D-1 0.47792 0.48031 -0.33434 0.41458
|
|
155 8D+2 0.10453 0.06515 0.02543 0.12481
|
|
156 8D-2 -0.12752 -0.11846 0.06807 -0.12141
|
|
157 9D 0 -0.25204 -0.25312 0.48832 -0.45490
|
|
158 9D+1 0.11027 0.06320 -0.10806 0.21686
|
|
159 9D-1 0.11241 0.15032 -0.37258 0.36110
|
|
160 9D+2 0.09284 -0.01758 -0.02014 0.07140
|
|
161 9D-2 -0.01090 -0.03770 -0.03000 -0.02607
|
|
162 6 H 1S 0.02146 0.10910 -0.07754 -0.00336
|
|
163 2S 6.00602 4.98245 2.99756 -2.37634
|
|
164 3S 2.80564 2.37963 1.97440 -0.63049
|
|
165 4S 0.22215 0.23523 0.19595 -0.04288
|
|
166 5PX -0.84511 -0.75682 -0.41272 0.42064
|
|
167 5PY 0.25478 0.18311 0.10770 -0.18243
|
|
168 5PZ 0.22220 0.20958 0.15235 -0.09175
|
|
169 6PX -2.47751 -2.35957 -2.27386 2.08923
|
|
170 6PY 1.10235 0.63568 0.08767 -1.26152
|
|
171 6PZ 0.42025 0.37540 0.76508 -0.15490
|
|
172 7PX -0.62977 -0.62041 -0.96076 0.71600
|
|
173 7PY 0.44299 0.09382 0.15102 -0.45537
|
|
174 7PZ 0.14494 0.15330 0.40157 0.10258
|
|
175 8D 0 -0.38399 -0.32822 -0.25014 0.27846
|
|
176 8D+1 -0.30925 -0.29797 -0.28656 0.15648
|
|
177 8D-1 0.10651 0.07005 0.04046 -0.05090
|
|
178 8D+2 0.49139 0.56653 0.46517 -0.36466
|
|
179 8D-2 -0.46042 -0.29715 -0.22509 0.42084
|
|
180 9D 0 -0.10538 -0.18436 -0.27177 0.34196
|
|
181 9D+1 -0.04341 -0.09468 -0.23567 0.08622
|
|
182 9D-1 -0.00529 0.02903 -0.01096 -0.07582
|
|
183 9D+2 0.22986 0.23045 0.42851 -0.37311
|
|
184 9D-2 -0.10328 -0.09719 -0.20096 0.59307
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99451
|
|
2 2S -0.10252 0.23480
|
|
3 3S 0.01777 0.05868 0.01667
|
|
4 4S -0.07134 0.17051 0.04386 0.18865
|
|
5 5S -0.01530 0.03550 0.00952 0.06876 0.03827
|
|
6 6PX -0.00740 0.01817 0.00516 0.06135 0.03005
|
|
7 6PY -0.00708 0.01532 0.00482 0.03527 0.01211
|
|
8 6PZ 0.00852 -0.02083 -0.00603 -0.06454 -0.04071
|
|
9 7PX -0.00653 0.02093 0.00612 0.07688 0.03840
|
|
10 7PY -0.00498 0.01744 0.00581 0.04543 0.01614
|
|
11 7PZ 0.00748 -0.02432 -0.00725 -0.08145 -0.05174
|
|
12 8PX -0.00992 0.02932 0.00805 0.06263 0.02845
|
|
13 8PY -0.00275 0.01300 0.00407 0.02444 0.00687
|
|
14 8PZ 0.00927 -0.02948 -0.00826 -0.06743 -0.03917
|
|
15 9PX -0.00163 0.00439 0.00122 0.00897 0.00412
|
|
16 9PY 0.00090 -0.00088 -0.00021 -0.00459 -0.00423
|
|
17 9PZ 0.00210 -0.00519 -0.00141 -0.01083 -0.00610
|
|
18 10D 0 0.00010 -0.00020 -0.00003 -0.00012 -0.00055
|
|
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|
160 9D+2 -0.00004 0.00000 0.00001 0.00000 0.00000
|
|
161 9D-2 -0.00002 0.00001 0.00000 0.00000 0.00003
|
|
162 6 H 1S -0.00596 -0.00003 0.00082 -0.00048 0.00045
|
|
163 2S -0.00659 0.00012 0.00140 -0.00078 0.00127
|
|
164 3S -0.00101 -0.00015 0.00060 -0.00002 0.00050
|
|
165 4S -0.00046 -0.00005 0.00001 0.00002 0.00000
|
|
166 5PX 0.00079 0.00000 -0.00006 0.00006 -0.00002
|
|
167 5PY -0.00006 0.00002 0.00003 0.00000 0.00006
|
|
168 5PZ 0.00052 -0.00001 0.00008 0.00004 -0.00005
|
|
169 6PX 0.00081 -0.00005 -0.00008 0.00014 -0.00017
|
|
170 6PY 0.00038 0.00006 0.00006 0.00005 0.00020
|
|
171 6PZ 0.00188 -0.00003 0.00020 0.00014 -0.00013
|
|
172 7PX 0.00012 0.00002 0.00007 0.00000 0.00001
|
|
173 7PY 0.00046 -0.00001 0.00001 0.00007 0.00002
|
|
174 7PZ 0.00081 -0.00004 0.00010 0.00009 -0.00006
|
|
175 8D 0 0.00021 -0.00001 0.00000 0.00002 -0.00003
|
|
176 8D+1 -0.00016 0.00000 -0.00003 -0.00001 0.00001
|
|
177 8D-1 0.00006 0.00000 0.00001 0.00001 0.00000
|
|
178 8D+2 -0.00027 0.00000 0.00001 -0.00003 0.00002
|
|
179 8D-2 0.00009 -0.00001 -0.00001 0.00001 -0.00004
|
|
180 9D 0 0.00024 -0.00001 0.00003 0.00003 -0.00004
|
|
181 9D+1 -0.00034 0.00000 -0.00001 -0.00003 0.00002
|
|
182 9D-1 -0.00010 -0.00001 0.00000 0.00001 0.00000
|
|
183 9D+2 -0.00022 0.00001 -0.00004 -0.00004 0.00003
|
|
184 9D-2 -0.00003 -0.00001 0.00001 -0.00002 -0.00006
|
|
146 147 148 149 150
|
|
146 6PX 0.00059
|
|
147 6PY 0.00023 0.00056
|
|
148 6PZ -0.00003 -0.00015 0.00061
|
|
149 7PX 0.00032 0.00012 0.00010 0.00023
|
|
150 7PY 0.00014 0.00017 0.00021 0.00014 0.00018
|
|
151 7PZ 0.00027 0.00024 -0.00032 0.00006 -0.00004
|
|
152 8D 0 -0.00002 -0.00001 -0.00014 -0.00004 -0.00007
|
|
153 8D+1 -0.00008 -0.00003 0.00006 -0.00003 0.00000
|
|
154 8D-1 -0.00003 -0.00009 0.00010 0.00000 0.00000
|
|
155 8D+2 0.00001 -0.00004 0.00001 0.00001 -0.00001
|
|
156 8D-2 0.00004 0.00003 -0.00001 0.00002 0.00001
|
|
157 9D 0 -0.00013 -0.00011 0.00001 -0.00007 -0.00005
|
|
158 9D+1 -0.00007 0.00001 -0.00006 -0.00005 -0.00003
|
|
159 9D-1 0.00002 -0.00007 -0.00010 -0.00002 -0.00007
|
|
160 9D+2 0.00003 -0.00002 0.00000 0.00001 -0.00001
|
|
161 9D-2 0.00001 0.00002 0.00005 0.00002 0.00003
|
|
162 6 H 1S 0.00260 -0.00112 0.00172 0.00133 0.00032
|
|
163 2S 0.00478 -0.00136 0.00298 0.00262 0.00098
|
|
164 3S 0.00215 0.00024 0.00049 0.00103 0.00047
|
|
165 4S 0.00004 0.00005 -0.00004 -0.00003 -0.00001
|
|
166 5PX -0.00018 0.00017 -0.00016 -0.00008 0.00001
|
|
167 5PY 0.00012 0.00006 0.00012 0.00009 0.00008
|
|
168 5PZ 0.00020 0.00009 -0.00006 0.00010 0.00003
|
|
169 6PX -0.00032 0.00027 -0.00034 -0.00020 -0.00006
|
|
170 6PY 0.00026 0.00035 0.00030 0.00023 0.00029
|
|
171 6PZ 0.00053 0.00035 -0.00022 0.00027 0.00010
|
|
172 7PX 0.00018 0.00003 0.00013 0.00014 0.00008
|
|
173 7PY 0.00004 0.00024 -0.00003 0.00004 0.00009
|
|
174 7PZ 0.00027 0.00023 -0.00015 0.00012 0.00005
|
|
175 8D 0 -0.00002 0.00004 -0.00006 -0.00002 -0.00001
|
|
176 8D+1 -0.00009 -0.00002 0.00001 -0.00005 -0.00001
|
|
177 8D-1 0.00003 0.00002 0.00000 0.00002 0.00001
|
|
178 8D+2 0.00005 -0.00009 0.00005 0.00002 -0.00002
|
|
179 8D-2 -0.00006 -0.00002 -0.00008 -0.00005 -0.00004
|
|
180 9D 0 0.00007 0.00006 -0.00005 0.00003 0.00001
|
|
181 9D+1 -0.00003 -0.00007 0.00006 -0.00001 -0.00001
|
|
182 9D-1 -0.00001 0.00002 0.00000 -0.00001 0.00001
|
|
183 9D+2 -0.00010 -0.00009 0.00003 -0.00004 -0.00003
|
|
184 9D-2 0.00001 -0.00013 -0.00006 -0.00002 -0.00008
|
|
151 152 153 154 155
|
|
151 7PZ 0.00034
|
|
152 8D 0 0.00006 0.00004
|
|
153 8D+1 -0.00006 -0.00001 0.00002
|
|
154 8D-1 -0.00007 -0.00002 0.00001 0.00002
|
|
155 8D+2 -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
156 8D-2 0.00002 0.00000 -0.00001 -0.00001 0.00000
|
|
157 9D 0 -0.00008 0.00001 0.00002 0.00001 0.00000
|
|
158 9D+1 0.00001 0.00002 0.00000 -0.00001 0.00000
|
|
159 9D-1 0.00004 0.00003 -0.00001 0.00000 0.00001
|
|
160 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
162 6 H 1S 0.00062 -0.00035 -0.00019 0.00036 0.00019
|
|
163 2S 0.00085 -0.00068 -0.00036 0.00058 0.00031
|
|
164 3S 0.00076 -0.00021 -0.00022 0.00006 0.00008
|
|
165 4S 0.00007 0.00000 -0.00001 -0.00001 0.00000
|
|
166 5PX -0.00003 0.00003 0.00001 -0.00004 -0.00002
|
|
167 5PY 0.00001 -0.00003 0.00000 0.00001 0.00000
|
|
168 5PZ 0.00012 0.00001 -0.00003 -0.00002 0.00000
|
|
169 6PX 0.00005 0.00007 0.00001 -0.00008 -0.00004
|
|
170 6PY 0.00001 -0.00010 0.00000 -0.00001 -0.00002
|
|
171 6PZ 0.00033 0.00002 -0.00009 -0.00007 0.00000
|
|
172 7PX 0.00006 -0.00003 -0.00001 0.00001 0.00000
|
|
173 7PY 0.00005 -0.00001 0.00000 -0.00003 -0.00002
|
|
174 7PZ 0.00021 0.00001 -0.00005 -0.00004 -0.00001
|
|
175 8D 0 0.00002 0.00001 0.00000 -0.00001 0.00000
|
|
176 8D+1 -0.00004 0.00000 0.00001 0.00000 0.00000
|
|
177 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 0.00002 0.00001
|
|
179 8D-2 0.00000 0.00002 0.00000 -0.00001 0.00000
|
|
180 9D 0 0.00006 0.00001 -0.00001 -0.00001 0.00000
|
|
181 9D+1 -0.00003 -0.00001 0.00001 0.00002 0.00000
|
|
182 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 -0.00008 0.00000 0.00001 0.00002 0.00000
|
|
184 9D-2 0.00001 0.00003 -0.00001 0.00001 0.00001
|
|
156 157 158 159 160
|
|
156 8D-2 0.00000
|
|
157 9D 0 -0.00001 0.00004
|
|
158 9D+1 0.00000 0.00001 0.00002
|
|
159 9D-1 0.00000 0.00001 0.00001 0.00004
|
|
160 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
161 9D-2 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
162 6 H 1S 0.00007 -0.00063 -0.00044 0.00026 0.00036
|
|
163 2S 0.00015 -0.00105 -0.00087 0.00029 0.00054
|
|
164 3S 0.00010 -0.00036 -0.00037 0.00002 0.00015
|
|
165 4S 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
166 5PX 0.00000 0.00005 0.00003 -0.00004 -0.00004
|
|
167 5PY 0.00001 -0.00004 -0.00002 -0.00002 0.00001
|
|
168 5PZ 0.00001 -0.00005 -0.00002 0.00001 0.00001
|
|
169 6PX 0.00000 0.00006 0.00008 -0.00003 -0.00005
|
|
170 6PY 0.00002 -0.00011 -0.00005 -0.00011 -0.00001
|
|
171 6PZ 0.00004 -0.00013 -0.00004 0.00003 0.00002
|
|
172 7PX 0.00001 -0.00008 -0.00002 0.00000 0.00002
|
|
173 7PY 0.00001 -0.00002 0.00000 -0.00005 -0.00002
|
|
174 7PZ 0.00002 -0.00006 -0.00002 0.00000 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
176 8D+1 -0.00001 0.00002 0.00001 -0.00001 -0.00001
|
|
177 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 -0.00001 0.00002 0.00001
|
|
179 8D-2 0.00000 0.00002 0.00001 0.00001 0.00000
|
|
180 9D 0 0.00001 -0.00002 0.00000 0.00001 0.00000
|
|
181 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
183 9D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00001 0.00000 0.00004 0.00001
|
|
161 162 163 164 165
|
|
161 9D-2 0.00001
|
|
162 6 H 1S 0.00019 0.03701
|
|
163 2S 0.00031 0.05548 0.08676
|
|
164 3S 0.00001 0.01224 0.02231 0.01162
|
|
165 4S -0.00001 -0.00027 -0.00029 0.00060 0.00012
|
|
166 5PX -0.00002 -0.00368 -0.00529 -0.00088 0.00005
|
|
167 5PY 0.00002 0.00117 0.00188 0.00043 -0.00002
|
|
168 5PZ 0.00000 0.00090 0.00155 0.00064 0.00001
|
|
169 6PX -0.00003 -0.00494 -0.00767 -0.00159 0.00008
|
|
170 6PY 0.00006 0.00109 0.00222 0.00068 -0.00003
|
|
171 6PZ 0.00000 0.00115 0.00246 0.00152 0.00003
|
|
172 7PX 0.00003 0.00256 0.00369 0.00039 -0.00009
|
|
173 7PY 0.00001 -0.00129 -0.00165 0.00005 0.00005
|
|
174 7PZ -0.00001 -0.00009 0.00040 0.00111 0.00010
|
|
175 8D 0 0.00000 -0.00062 -0.00092 -0.00015 0.00001
|
|
176 8D+1 0.00000 -0.00052 -0.00090 -0.00035 0.00000
|
|
177 8D-1 0.00000 0.00013 0.00023 0.00010 0.00000
|
|
178 8D+2 0.00000 0.00101 0.00150 0.00033 -0.00001
|
|
179 8D-2 -0.00001 -0.00064 -0.00103 -0.00024 0.00001
|
|
180 9D 0 0.00000 0.00031 0.00045 0.00013 0.00000
|
|
181 9D+1 0.00000 0.00049 0.00062 -0.00002 -0.00001
|
|
182 9D-1 0.00000 -0.00009 -0.00015 0.00002 0.00001
|
|
183 9D+2 0.00000 -0.00030 -0.00053 -0.00030 -0.00002
|
|
184 9D-2 -0.00001 0.00063 0.00082 0.00008 -0.00002
|
|
166 167 168 169 170
|
|
166 5PX 0.00039
|
|
167 5PY -0.00010 0.00007
|
|
168 5PZ -0.00007 0.00004 0.00008
|
|
169 6PX 0.00049 -0.00015 -0.00010 0.00075
|
|
170 6PY -0.00005 0.00016 0.00008 -0.00013 0.00053
|
|
171 6PZ -0.00004 0.00008 0.00020 -0.00009 0.00022
|
|
172 7PX -0.00026 0.00012 0.00007 -0.00031 0.00021
|
|
173 7PY 0.00016 0.00000 0.00001 0.00021 0.00015
|
|
174 7PZ 0.00007 0.00001 0.00010 0.00007 0.00009
|
|
175 8D 0 0.00007 -0.00002 0.00000 0.00009 -0.00002
|
|
176 8D+1 0.00004 -0.00002 -0.00003 0.00007 -0.00003
|
|
177 8D-1 -0.00001 0.00001 0.00001 -0.00001 0.00003
|
|
178 8D+2 -0.00011 0.00002 0.00001 -0.00015 -0.00002
|
|
179 8D-2 0.00006 -0.00004 -0.00002 0.00009 -0.00008
|
|
180 9D 0 -0.00003 0.00002 0.00003 -0.00002 0.00003
|
|
181 9D+1 -0.00006 0.00001 -0.00001 -0.00007 -0.00001
|
|
182 9D-1 0.00001 0.00000 0.00000 0.00002 0.00001
|
|
183 9D+2 0.00002 -0.00002 -0.00004 0.00001 -0.00006
|
|
184 9D-2 -0.00008 -0.00002 0.00001 -0.00010 -0.00013
|
|
171 172 173 174 175
|
|
171 6PZ 0.00057
|
|
172 7PX 0.00011 0.00029
|
|
173 7PY 0.00010 -0.00006 0.00014
|
|
174 7PZ 0.00031 -0.00003 0.00011 0.00024
|
|
175 8D 0 0.00001 -0.00004 0.00003 0.00002 0.00001
|
|
176 8D+1 -0.00008 -0.00003 0.00000 -0.00004 0.00001
|
|
177 8D-1 0.00003 0.00001 0.00001 0.00001 0.00000
|
|
178 8D+2 0.00000 0.00005 -0.00006 -0.00002 -0.00002
|
|
179 8D-2 -0.00003 -0.00006 0.00000 0.00000 0.00001
|
|
180 9D 0 0.00008 0.00004 0.00001 0.00003 0.00000
|
|
181 9D+1 -0.00006 0.00003 -0.00004 -0.00004 -0.00001
|
|
182 9D-1 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
183 9D+2 -0.00010 -0.00003 -0.00003 -0.00006 0.00000
|
|
184 9D-2 -0.00001 0.00001 -0.00008 -0.00002 -0.00001
|
|
176 177 178 179 180
|
|
176 8D+1 0.00002
|
|
177 8D-1 0.00000 0.00000
|
|
178 8D+2 -0.00001 0.00000 0.00004
|
|
179 8D-2 0.00001 0.00000 -0.00001 0.00002
|
|
180 9D 0 -0.00001 0.00000 0.00000 -0.00001 0.00002
|
|
181 9D+1 0.00000 0.00000 0.00002 -0.00001 0.00000
|
|
182 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
183 9D+2 0.00001 -0.00001 0.00000 0.00001 -0.00002
|
|
184 9D-2 -0.00001 0.00000 0.00003 0.00001 0.00000
|
|
181 182 183 184
|
|
181 9D+1 0.00002
|
|
182 9D-1 0.00000 0.00000
|
|
183 9D+2 0.00001 0.00000 0.00002
|
|
184 9D-2 0.00001 -0.00001 0.00001 0.00006
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.99451
|
|
2 2S -0.10252 0.23480
|
|
3 3S 0.01777 0.05868 0.01667
|
|
4 4S -0.07134 0.17051 0.04386 0.18865
|
|
5 5S -0.01530 0.03550 0.00952 0.06876 0.03827
|
|
6 6PX -0.00740 0.01817 0.00516 0.06135 0.03005
|
|
7 6PY -0.00708 0.01532 0.00482 0.03527 0.01211
|
|
8 6PZ 0.00852 -0.02083 -0.00603 -0.06454 -0.04071
|
|
9 7PX -0.00653 0.02093 0.00612 0.07688 0.03840
|
|
10 7PY -0.00498 0.01744 0.00581 0.04543 0.01614
|
|
11 7PZ 0.00748 -0.02432 -0.00725 -0.08145 -0.05174
|
|
12 8PX -0.00992 0.02932 0.00805 0.06263 0.02845
|
|
13 8PY -0.00275 0.01300 0.00407 0.02444 0.00687
|
|
14 8PZ 0.00927 -0.02948 -0.00826 -0.06743 -0.03917
|
|
15 9PX -0.00163 0.00439 0.00122 0.00897 0.00412
|
|
16 9PY 0.00090 -0.00088 -0.00021 -0.00459 -0.00423
|
|
17 9PZ 0.00210 -0.00519 -0.00141 -0.01083 -0.00610
|
|
18 10D 0 0.00010 -0.00020 -0.00003 -0.00012 -0.00055
|
|
19 10D+1 -0.00059 0.00176 0.00046 0.00187 0.00059
|
|
20 10D-1 -0.00029 0.00094 0.00025 0.00052 -0.00053
|
|
21 10D+2 0.00003 0.00011 0.00007 0.00025 0.00002
|
|
22 10D-2 0.00029 -0.00090 -0.00024 -0.00114 -0.00057
|
|
23 11D 0 0.00101 -0.00117 -0.00022 -0.00073 -0.00130
|
|
24 11D+1 -0.00139 0.00341 0.00091 0.00518 0.00215
|
|
25 11D-1 -0.00129 0.00291 0.00077 0.00231 -0.00079
|
|
26 11D+2 0.00141 -0.00107 -0.00011 0.00036 0.00015
|
|
27 11D-2 0.00116 -0.00265 -0.00070 -0.00416 -0.00214
|
|
28 12D 0 0.00063 -0.00160 -0.00038 -0.00224 -0.00145
|
|
29 12D+1 0.00014 -0.00043 -0.00006 0.00244 0.00162
|
|
30 12D-1 -0.00002 0.00079 0.00025 0.00213 0.00098
|
|
31 12D+2 0.00087 -0.00167 -0.00035 -0.00096 -0.00064
|
|
32 12D-2 0.00086 -0.00302 -0.00080 -0.00393 -0.00156
|
|
33 13F 0 -0.00003 0.00051 0.00013 0.00015 -0.00013
|
|
34 13F+1 -0.00004 0.00053 0.00013 -0.00015 -0.00032
|
|
35 13F-1 -0.00040 0.00119 0.00028 0.00017 -0.00023
|
|
36 13F+2 0.00005 -0.00031 -0.00008 0.00011 0.00006
|
|
37 13F-2 -0.00011 0.00066 0.00018 0.00094 0.00038
|
|
38 13F+3 0.00006 -0.00047 -0.00012 -0.00062 -0.00029
|
|
39 13F-3 -0.00052 0.00150 0.00036 0.00037 -0.00012
|
|
40 14F 0 -0.00029 0.00029 0.00008 0.00068 0.00008
|
|
41 14F+1 -0.00035 0.00015 0.00003 0.00042 0.00023
|
|
42 14F-1 -0.00082 0.00077 0.00017 0.00061 0.00002
|
|
43 14F+2 0.00035 -0.00035 -0.00008 -0.00043 -0.00032
|
|
44 14F-2 -0.00037 0.00032 0.00007 0.00056 0.00031
|
|
45 14F+3 0.00020 -0.00024 -0.00007 -0.00093 -0.00061
|
|
46 14F-3 -0.00078 0.00055 0.00011 0.00060 0.00031
|
|
47 2 N 1S 0.00173 -0.00307 -0.00065 0.01966 0.01067
|
|
48 2S -0.00307 0.00607 0.00046 -0.03605 -0.01986
|
|
49 3S -0.00065 0.00046 -0.00017 -0.00945 -0.00517
|
|
50 4S 0.01966 -0.03605 -0.00945 -0.07432 -0.04449
|
|
51 5S 0.01067 -0.01986 -0.00517 -0.04449 -0.03098
|
|
52 6PX 0.00016 -0.00038 -0.00011 0.01234 0.01129
|
|
53 6PY -0.01246 0.03063 0.00692 0.00858 0.00066
|
|
54 6PZ -0.00113 0.00323 0.00086 0.01734 0.02589
|
|
55 7PX 0.00013 -0.00033 -0.00012 0.01521 0.01456
|
|
56 7PY -0.01408 0.03872 0.00877 0.00944 0.00051
|
|
57 7PZ -0.00155 0.00454 0.00118 0.02193 0.03260
|
|
58 8PX 0.00236 -0.00580 -0.00153 0.00302 0.00872
|
|
59 8PY 0.00088 0.00573 0.00094 -0.01167 -0.00527
|
|
60 8PZ -0.00099 0.00574 0.00161 0.02202 0.02537
|
|
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166 5PX -0.00018 0.00017 -0.00016 -0.00008 0.00001
|
|
167 5PY 0.00012 0.00006 0.00012 0.00009 0.00008
|
|
168 5PZ 0.00020 0.00009 -0.00006 0.00010 0.00003
|
|
169 6PX -0.00032 0.00027 -0.00034 -0.00020 -0.00006
|
|
170 6PY 0.00026 0.00035 0.00030 0.00023 0.00029
|
|
171 6PZ 0.00053 0.00035 -0.00022 0.00027 0.00010
|
|
172 7PX 0.00018 0.00003 0.00013 0.00014 0.00008
|
|
173 7PY 0.00004 0.00024 -0.00003 0.00004 0.00009
|
|
174 7PZ 0.00027 0.00023 -0.00015 0.00012 0.00005
|
|
175 8D 0 -0.00002 0.00004 -0.00006 -0.00002 -0.00001
|
|
176 8D+1 -0.00009 -0.00002 0.00001 -0.00005 -0.00001
|
|
177 8D-1 0.00003 0.00002 0.00000 0.00002 0.00001
|
|
178 8D+2 0.00005 -0.00009 0.00005 0.00002 -0.00002
|
|
179 8D-2 -0.00006 -0.00002 -0.00008 -0.00005 -0.00004
|
|
180 9D 0 0.00007 0.00006 -0.00005 0.00003 0.00001
|
|
181 9D+1 -0.00003 -0.00007 0.00006 -0.00001 -0.00001
|
|
182 9D-1 -0.00001 0.00002 0.00000 -0.00001 0.00001
|
|
183 9D+2 -0.00010 -0.00009 0.00003 -0.00004 -0.00003
|
|
184 9D-2 0.00001 -0.00013 -0.00006 -0.00002 -0.00008
|
|
151 152 153 154 155
|
|
151 7PZ 0.00034
|
|
152 8D 0 0.00006 0.00004
|
|
153 8D+1 -0.00006 -0.00001 0.00002
|
|
154 8D-1 -0.00007 -0.00002 0.00001 0.00002
|
|
155 8D+2 -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
156 8D-2 0.00002 0.00000 -0.00001 -0.00001 0.00000
|
|
157 9D 0 -0.00008 0.00001 0.00002 0.00001 0.00000
|
|
158 9D+1 0.00001 0.00002 0.00000 -0.00001 0.00000
|
|
159 9D-1 0.00004 0.00003 -0.00001 0.00000 0.00001
|
|
160 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
162 6 H 1S 0.00062 -0.00035 -0.00019 0.00036 0.00019
|
|
163 2S 0.00085 -0.00068 -0.00036 0.00058 0.00031
|
|
164 3S 0.00076 -0.00021 -0.00022 0.00006 0.00008
|
|
165 4S 0.00007 0.00000 -0.00001 -0.00001 0.00000
|
|
166 5PX -0.00003 0.00003 0.00001 -0.00004 -0.00002
|
|
167 5PY 0.00001 -0.00003 0.00000 0.00001 0.00000
|
|
168 5PZ 0.00012 0.00001 -0.00003 -0.00002 0.00000
|
|
169 6PX 0.00005 0.00007 0.00001 -0.00008 -0.00004
|
|
170 6PY 0.00001 -0.00010 0.00000 -0.00001 -0.00002
|
|
171 6PZ 0.00033 0.00002 -0.00009 -0.00007 0.00000
|
|
172 7PX 0.00006 -0.00003 -0.00001 0.00001 0.00000
|
|
173 7PY 0.00005 -0.00001 0.00000 -0.00003 -0.00002
|
|
174 7PZ 0.00021 0.00001 -0.00005 -0.00004 -0.00001
|
|
175 8D 0 0.00002 0.00001 0.00000 -0.00001 0.00000
|
|
176 8D+1 -0.00004 0.00000 0.00001 0.00000 0.00000
|
|
177 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 0.00002 0.00001
|
|
179 8D-2 0.00000 0.00002 0.00000 -0.00001 0.00000
|
|
180 9D 0 0.00006 0.00001 -0.00001 -0.00001 0.00000
|
|
181 9D+1 -0.00003 -0.00001 0.00001 0.00002 0.00000
|
|
182 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 -0.00008 0.00000 0.00001 0.00002 0.00000
|
|
184 9D-2 0.00001 0.00003 -0.00001 0.00001 0.00001
|
|
156 157 158 159 160
|
|
156 8D-2 0.00000
|
|
157 9D 0 -0.00001 0.00004
|
|
158 9D+1 0.00000 0.00001 0.00002
|
|
159 9D-1 0.00000 0.00001 0.00001 0.00004
|
|
160 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
161 9D-2 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
162 6 H 1S 0.00007 -0.00063 -0.00044 0.00026 0.00036
|
|
163 2S 0.00015 -0.00105 -0.00087 0.00029 0.00054
|
|
164 3S 0.00010 -0.00036 -0.00037 0.00002 0.00015
|
|
165 4S 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
166 5PX 0.00000 0.00005 0.00003 -0.00004 -0.00004
|
|
167 5PY 0.00001 -0.00004 -0.00002 -0.00002 0.00001
|
|
168 5PZ 0.00001 -0.00005 -0.00002 0.00001 0.00001
|
|
169 6PX 0.00000 0.00006 0.00008 -0.00003 -0.00005
|
|
170 6PY 0.00002 -0.00011 -0.00005 -0.00011 -0.00001
|
|
171 6PZ 0.00004 -0.00013 -0.00004 0.00003 0.00002
|
|
172 7PX 0.00001 -0.00008 -0.00002 0.00000 0.00002
|
|
173 7PY 0.00001 -0.00002 0.00000 -0.00005 -0.00002
|
|
174 7PZ 0.00002 -0.00006 -0.00002 0.00000 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
176 8D+1 -0.00001 0.00002 0.00001 -0.00001 -0.00001
|
|
177 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 -0.00001 0.00002 0.00001
|
|
179 8D-2 0.00000 0.00002 0.00001 0.00001 0.00000
|
|
180 9D 0 0.00001 -0.00002 0.00000 0.00001 0.00000
|
|
181 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
183 9D+2 -0.00001 0.00003 0.00001 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00001 0.00000 0.00004 0.00001
|
|
161 162 163 164 165
|
|
161 9D-2 0.00001
|
|
162 6 H 1S 0.00019 0.03701
|
|
163 2S 0.00031 0.05548 0.08676
|
|
164 3S 0.00001 0.01224 0.02231 0.01162
|
|
165 4S -0.00001 -0.00027 -0.00029 0.00060 0.00012
|
|
166 5PX -0.00002 -0.00368 -0.00529 -0.00088 0.00005
|
|
167 5PY 0.00002 0.00117 0.00188 0.00043 -0.00002
|
|
168 5PZ 0.00000 0.00090 0.00155 0.00064 0.00001
|
|
169 6PX -0.00003 -0.00494 -0.00767 -0.00159 0.00008
|
|
170 6PY 0.00006 0.00109 0.00222 0.00068 -0.00003
|
|
171 6PZ 0.00000 0.00115 0.00246 0.00152 0.00003
|
|
172 7PX 0.00003 0.00256 0.00369 0.00039 -0.00009
|
|
173 7PY 0.00001 -0.00129 -0.00165 0.00005 0.00005
|
|
174 7PZ -0.00001 -0.00009 0.00040 0.00111 0.00010
|
|
175 8D 0 0.00000 -0.00062 -0.00092 -0.00015 0.00001
|
|
176 8D+1 0.00000 -0.00052 -0.00090 -0.00035 0.00000
|
|
177 8D-1 0.00000 0.00013 0.00023 0.00010 0.00000
|
|
178 8D+2 0.00000 0.00101 0.00150 0.00033 -0.00001
|
|
179 8D-2 -0.00001 -0.00064 -0.00103 -0.00024 0.00001
|
|
180 9D 0 0.00000 0.00031 0.00045 0.00013 0.00000
|
|
181 9D+1 0.00000 0.00049 0.00062 -0.00002 -0.00001
|
|
182 9D-1 0.00000 -0.00009 -0.00015 0.00002 0.00001
|
|
183 9D+2 0.00000 -0.00030 -0.00053 -0.00030 -0.00002
|
|
184 9D-2 -0.00001 0.00063 0.00082 0.00008 -0.00002
|
|
166 167 168 169 170
|
|
166 5PX 0.00039
|
|
167 5PY -0.00010 0.00007
|
|
168 5PZ -0.00007 0.00004 0.00008
|
|
169 6PX 0.00049 -0.00015 -0.00010 0.00075
|
|
170 6PY -0.00005 0.00016 0.00008 -0.00013 0.00053
|
|
171 6PZ -0.00004 0.00008 0.00020 -0.00009 0.00022
|
|
172 7PX -0.00026 0.00012 0.00007 -0.00031 0.00021
|
|
173 7PY 0.00016 0.00000 0.00001 0.00021 0.00015
|
|
174 7PZ 0.00007 0.00001 0.00010 0.00007 0.00009
|
|
175 8D 0 0.00007 -0.00002 0.00000 0.00009 -0.00002
|
|
176 8D+1 0.00004 -0.00002 -0.00003 0.00007 -0.00003
|
|
177 8D-1 -0.00001 0.00001 0.00001 -0.00001 0.00003
|
|
178 8D+2 -0.00011 0.00002 0.00001 -0.00015 -0.00002
|
|
179 8D-2 0.00006 -0.00004 -0.00002 0.00009 -0.00008
|
|
180 9D 0 -0.00003 0.00002 0.00003 -0.00002 0.00003
|
|
181 9D+1 -0.00006 0.00001 -0.00001 -0.00007 -0.00001
|
|
182 9D-1 0.00001 0.00000 0.00000 0.00002 0.00001
|
|
183 9D+2 0.00002 -0.00002 -0.00004 0.00001 -0.00006
|
|
184 9D-2 -0.00008 -0.00002 0.00001 -0.00010 -0.00013
|
|
171 172 173 174 175
|
|
171 6PZ 0.00057
|
|
172 7PX 0.00011 0.00029
|
|
173 7PY 0.00010 -0.00006 0.00014
|
|
174 7PZ 0.00031 -0.00003 0.00011 0.00024
|
|
175 8D 0 0.00001 -0.00004 0.00003 0.00002 0.00001
|
|
176 8D+1 -0.00008 -0.00003 0.00000 -0.00004 0.00001
|
|
177 8D-1 0.00003 0.00001 0.00001 0.00001 0.00000
|
|
178 8D+2 0.00000 0.00005 -0.00006 -0.00002 -0.00002
|
|
179 8D-2 -0.00003 -0.00006 0.00000 0.00000 0.00001
|
|
180 9D 0 0.00008 0.00004 0.00001 0.00003 0.00000
|
|
181 9D+1 -0.00006 0.00003 -0.00004 -0.00004 -0.00001
|
|
182 9D-1 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
183 9D+2 -0.00010 -0.00003 -0.00003 -0.00006 0.00000
|
|
184 9D-2 -0.00001 0.00001 -0.00008 -0.00002 -0.00001
|
|
176 177 178 179 180
|
|
176 8D+1 0.00002
|
|
177 8D-1 0.00000 0.00000
|
|
178 8D+2 -0.00001 0.00000 0.00004
|
|
179 8D-2 0.00001 0.00000 -0.00001 0.00002
|
|
180 9D 0 -0.00001 0.00000 0.00000 -0.00001 0.00002
|
|
181 9D+1 0.00000 0.00000 0.00002 -0.00001 0.00000
|
|
182 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
183 9D+2 0.00001 -0.00001 0.00000 0.00001 -0.00002
|
|
184 9D-2 -0.00001 0.00000 0.00003 0.00001 0.00000
|
|
181 182 183 184
|
|
181 9D+1 0.00002
|
|
182 9D-1 0.00000 0.00000
|
|
183 9D+2 0.00001 0.00000 0.00002
|
|
184 9D-2 0.00001 -0.00001 0.00001 0.00006
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 1.98902
|
|
2 2S -0.02104 0.46961
|
|
3 3S 0.01863 0.08900 0.03335
|
|
4 4S -0.02103 0.28365 0.04632 0.37729
|
|
5 5S -0.00198 0.03417 0.00489 0.10942 0.07653
|
|
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 N 1S 0.00000 -0.00006 0.00000 0.00161 0.00091
|
|
48 2S -0.00006 0.00204 0.00006 -0.02292 -0.01307
|
|
49 3S 0.00000 0.00006 0.00000 -0.00313 -0.00177
|
|
50 4S 0.00161 -0.02292 -0.00313 -0.07692 -0.05135
|
|
51 5S 0.00091 -0.01307 -0.00177 -0.05135 -0.05011
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00381 0.00014 0.00133 0.00004
|
|
54 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY -0.00076 0.02191 0.00249 0.00546 0.00012
|
|
57 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00016 0.00614 0.00063 -0.01402 -0.00349
|
|
60 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00025 -0.00294 -0.00043 -0.01073 -0.00624
|
|
63 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00010 0.00001 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00039 0.00003 0.00009 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.00005 0.00079 0.00014 -0.00023 -0.00007
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 -0.00024 0.00384 0.00073 0.00084 0.00001
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00007 -0.00043 -0.00010 -0.00121 -0.00022
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00004 0.00055 0.00006 -0.00154 -0.00028
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 -0.00001 0.00011 0.00002 0.00001 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.00001 0.00015 0.00003 0.00001 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00001 0.00011 0.00004 0.00008 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00005 -0.00019 -0.00006 -0.00016 -0.00001
|
|
93 3 H 1S -0.00030 0.01542 0.00152 0.00503 -0.00484
|
|
94 2S -0.00135 0.02352 0.00329 -0.01568 -0.02671
|
|
95 3S 0.00063 -0.01351 -0.00202 -0.04312 -0.03200
|
|
96 4S 0.00001 -0.00061 -0.00008 -0.00114 -0.00071
|
|
97 5PX 0.00000 0.00003 0.00000 -0.00010 -0.00002
|
|
98 5PY -0.00001 0.00025 0.00004 -0.00004 -0.00002
|
|
99 5PZ -0.00010 0.00214 0.00037 0.00074 -0.00001
|
|
100 6PX 0.00006 -0.00057 -0.00013 -0.00127 -0.00023
|
|
101 6PY -0.00004 0.00018 -0.00001 -0.00124 -0.00026
|
|
102 6PZ -0.00017 0.00208 0.00043 0.00070 -0.00020
|
|
103 7PX 0.00004 -0.00054 -0.00009 -0.00125 -0.00040
|
|
104 7PY 0.00004 -0.00074 -0.00013 -0.00149 -0.00036
|
|
105 7PZ 0.00015 -0.00246 -0.00036 0.00051 0.00091
|
|
106 8D 0 -0.00009 0.00023 0.00008 0.00007 0.00000
|
|
107 8D+1 0.00000 -0.00003 -0.00001 -0.00003 0.00000
|
|
108 8D-1 -0.00006 0.00012 0.00003 -0.00002 0.00000
|
|
109 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
111 9D 0 0.00009 -0.00046 -0.00009 0.00038 0.00006
|
|
112 9D+1 0.00005 -0.00035 -0.00008 -0.00020 -0.00001
|
|
113 9D-1 0.00004 -0.00028 -0.00008 -0.00017 0.00000
|
|
114 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00003 0.00001 -0.00001 0.00000
|
|
116 4 H 1S -0.00031 0.01618 0.00163 0.00585 -0.00092
|
|
117 2S -0.00155 0.02628 0.00378 -0.01232 -0.01106
|
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167 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
168 5PZ 0.00000 0.00000 0.00000 0.00001 0.00015
|
|
169 6PX 0.00000 0.00000 -0.00001 -0.00035 -0.00145
|
|
170 6PY 0.00000 0.00000 0.00003 0.00002 0.00005
|
|
171 6PZ 0.00000 0.00000 0.00000 0.00044 0.00198
|
|
172 7PX 0.00000 0.00001 0.00000 -0.00001 0.00025
|
|
173 7PY 0.00000 -0.00001 0.00002 0.00000 -0.00004
|
|
174 7PZ 0.00000 0.00000 0.00000 0.00046 0.00187
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00001 0.00006
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 -0.00001 -0.00005
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
180 9D 0 0.00000 0.00000 0.00000 0.00008 0.00016
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00022 0.00060
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00000 0.00000 0.00000 -0.00014 -0.00032
|
|
184 9D-2 0.00000 0.00000 0.00002 0.00002 0.00003
|
|
141 142 143 144 145
|
|
141 3S 0.02676
|
|
142 4S 0.00026 0.00010
|
|
143 5PX 0.00000 0.00000 0.00015
|
|
144 5PY 0.00000 0.00000 0.00000 0.00019
|
|
145 5PZ 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
146 6PX 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
147 6PY 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
148 6PZ 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
149 7PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
150 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
152 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 6 H 1S -0.00181 -0.00001 0.00001 0.00000 0.00000
|
|
163 2S -0.00495 0.00007 0.00015 -0.00001 -0.00014
|
|
164 3S -0.00124 -0.00018 0.00006 0.00000 -0.00005
|
|
165 4S -0.00054 -0.00009 0.00000 0.00000 0.00000
|
|
166 5PX -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 5PZ 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
169 6PX -0.00032 0.00000 0.00001 0.00000 -0.00003
|
|
170 6PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
171 6PZ 0.00071 0.00000 0.00004 0.00000 0.00002
|
|
172 7PX -0.00010 -0.00001 0.00000 0.00000 0.00000
|
|
173 7PY -0.00003 0.00000 0.00000 0.00001 0.00000
|
|
174 7PZ 0.00068 -0.00001 0.00001 0.00000 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 8D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00002 0.00000 0.00001 0.00000 -0.00001
|
|
181 9D+1 0.00012 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 -0.00004 0.00000 0.00000 0.00000 -0.00001
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
146 147 148 149 150
|
|
146 6PX 0.00119
|
|
147 6PY 0.00000 0.00112
|
|
148 6PZ 0.00000 0.00000 0.00121
|
|
149 7PX 0.00038 0.00000 0.00000 0.00045
|
|
150 7PY 0.00000 0.00020 0.00000 0.00000 0.00036
|
|
151 7PZ 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
152 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 6 H 1S 0.00050 -0.00002 -0.00032 0.00053 0.00001
|
|
163 2S 0.00223 -0.00004 -0.00134 0.00213 0.00006
|
|
164 3S 0.00084 0.00001 -0.00019 0.00090 0.00003
|
|
165 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
166 5PX 0.00002 0.00000 -0.00003 0.00000 0.00000
|
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
168 5PZ 0.00004 0.00000 0.00001 0.00001 0.00000
|
|
169 6PX 0.00009 -0.00001 -0.00020 -0.00002 0.00000
|
|
170 6PY -0.00001 0.00011 0.00001 -0.00001 0.00016
|
|
171 6PZ 0.00031 0.00001 0.00005 0.00011 0.00000
|
|
172 7PX 0.00002 0.00000 0.00006 0.00008 0.00000
|
|
173 7PY 0.00000 0.00013 0.00000 0.00000 0.00011
|
|
174 7PZ 0.00012 0.00001 -0.00002 0.00007 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00004 0.00000 -0.00002 0.00001 0.00000
|
|
181 9D+1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00002 -0.00001 -0.00001 0.00001 0.00000
|
|
184 9D-2 0.00000 0.00008 0.00000 0.00000 0.00004
|
|
151 152 153 154 155
|
|
151 7PZ 0.00068
|
|
152 8D 0 0.00000 0.00007
|
|
153 8D+1 0.00000 0.00000 0.00003
|
|
154 8D-1 0.00000 0.00000 0.00000 0.00005
|
|
155 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
156 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
158 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 6 H 1S -0.00024 0.00000 0.00001 0.00000 0.00000
|
|
163 2S -0.00066 -0.00003 0.00006 -0.00001 0.00003
|
|
164 3S -0.00064 0.00000 0.00001 0.00000 0.00000
|
|
165 4S -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 6PX 0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
170 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 6PZ 0.00005 0.00000 0.00002 0.00000 0.00000
|
|
172 7PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
173 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 7PZ 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
181 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 157 158 159 160
|
|
156 8D-2 0.00001
|
|
157 9D 0 0.00000 0.00009
|
|
158 9D+1 0.00000 0.00000 0.00004
|
|
159 9D-1 0.00000 0.00000 0.00000 0.00008
|
|
160 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
161 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 6 H 1S 0.00000 -0.00009 0.00025 -0.00001 0.00011
|
|
163 2S 0.00000 -0.00021 0.00068 -0.00002 0.00022
|
|
164 3S 0.00000 -0.00003 0.00013 0.00000 0.00003
|
|
165 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 5PX 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
169 6PX 0.00000 -0.00003 0.00002 0.00000 -0.00001
|
|
170 6PY 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
171 6PZ 0.00000 0.00006 0.00001 0.00000 0.00001
|
|
172 7PX 0.00000 0.00003 0.00000 0.00000 0.00001
|
|
173 7PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
174 7PZ 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
161 162 163 164 165
|
|
161 9D-2 0.00002
|
|
162 6 H 1S 0.00001 0.07402
|
|
163 2S 0.00002 0.07836 0.17352
|
|
164 3S 0.00000 0.00915 0.03520 0.02324
|
|
165 4S 0.00000 -0.00008 -0.00022 0.00085 0.00023
|
|
166 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 6PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
171 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 167 168 169 170
|
|
166 5PX 0.00077
|
|
167 5PY 0.00000 0.00014
|
|
168 5PZ 0.00000 0.00000 0.00015
|
|
169 6PX 0.00061 0.00000 0.00000 0.00150
|
|
170 6PY 0.00000 0.00020 0.00000 0.00000 0.00106
|
|
171 6PZ 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
172 7PX -0.00009 0.00000 0.00000 -0.00037 0.00000
|
|
173 7PY 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
174 7PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 172 173 174 175
|
|
171 6PZ 0.00114
|
|
172 7PX 0.00000 0.00057
|
|
173 7PY 0.00000 0.00000 0.00028
|
|
174 7PZ 0.00036 0.00000 0.00000 0.00048
|
|
175 8D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
176 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 177 178 179 180
|
|
176 8D+1 0.00003
|
|
177 8D-1 0.00000 0.00000
|
|
178 8D+2 0.00000 0.00000 0.00007
|
|
179 8D-2 0.00000 0.00000 0.00000 0.00004
|
|
180 9D 0 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
181 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
181 182 183 184
|
|
181 9D+1 0.00003
|
|
182 9D-1 0.00000 0.00001
|
|
183 9D+2 0.00000 0.00000 0.00005
|
|
184 9D-2 0.00000 0.00000 0.00000 0.00012
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.96318 0.98159 0.98159 0.00000
|
|
2 2S 0.90835 0.45418 0.45418 0.00000
|
|
3 3S 0.19706 0.09853 0.09853 0.00000
|
|
4 4S 0.53828 0.26914 0.26914 0.00000
|
|
5 5S 0.04490 0.02245 0.02245 0.00000
|
|
6 6PX 0.35389 0.17695 0.17695 0.00000
|
|
7 6PY 0.25701 0.12851 0.12851 0.00000
|
|
8 6PZ 0.35844 0.17922 0.17922 0.00000
|
|
9 7PX 0.63418 0.31709 0.31709 0.00000
|
|
10 7PY 0.51159 0.25579 0.25579 0.00000
|
|
11 7PZ 0.64412 0.32206 0.32206 0.00000
|
|
12 8PX 0.31950 0.15975 0.15975 0.00000
|
|
13 8PY 0.18443 0.09221 0.09221 0.00000
|
|
14 8PZ 0.34012 0.17006 0.17006 0.00000
|
|
15 9PX 0.01258 0.00629 0.00629 0.00000
|
|
16 9PY -0.00309 -0.00155 -0.00155 0.00000
|
|
17 9PZ 0.01396 0.00698 0.00698 0.00000
|
|
18 10D 0 0.00277 0.00138 0.00138 0.00000
|
|
19 10D+1 0.00022 0.00011 0.00011 0.00000
|
|
20 10D-1 0.00147 0.00073 0.00073 0.00000
|
|
21 10D+2 0.00332 0.00166 0.00166 0.00000
|
|
22 10D-2 0.00116 0.00058 0.00058 0.00000
|
|
23 11D 0 0.01340 0.00670 0.00670 0.00000
|
|
24 11D+1 0.00077 0.00038 0.00038 0.00000
|
|
25 11D-1 0.01339 0.00670 0.00670 0.00000
|
|
26 11D+2 0.01909 0.00954 0.00954 0.00000
|
|
27 11D-2 0.01161 0.00580 0.00580 0.00000
|
|
28 12D 0 -0.00018 -0.00009 -0.00009 0.00000
|
|
29 12D+1 -0.00011 -0.00006 -0.00006 0.00000
|
|
30 12D-1 0.00004 0.00002 0.00002 0.00000
|
|
31 12D+2 -0.00144 -0.00072 -0.00072 0.00000
|
|
32 12D-2 0.00009 0.00004 0.00004 0.00000
|
|
33 13F 0 0.00024 0.00012 0.00012 0.00000
|
|
34 13F+1 0.00024 0.00012 0.00012 0.00000
|
|
35 13F-1 0.00062 0.00031 0.00031 0.00000
|
|
36 13F+2 0.00041 0.00020 0.00020 0.00000
|
|
37 13F-2 0.00005 0.00003 0.00003 0.00000
|
|
38 13F+3 0.00044 0.00022 0.00022 0.00000
|
|
39 13F-3 0.00085 0.00042 0.00042 0.00000
|
|
40 14F 0 0.00115 0.00058 0.00058 0.00000
|
|
41 14F+1 -0.00010 -0.00005 -0.00005 0.00000
|
|
42 14F-1 0.00034 0.00017 0.00017 0.00000
|
|
43 14F+2 0.00127 0.00063 0.00063 0.00000
|
|
44 14F-2 -0.00015 -0.00008 -0.00008 0.00000
|
|
45 14F+3 0.00268 0.00134 0.00134 0.00000
|
|
46 14F-3 -0.00035 -0.00017 -0.00017 0.00000
|
|
47 2 N 1S 1.96318 0.98159 0.98159 0.00000
|
|
48 2S 0.90835 0.45418 0.45418 0.00000
|
|
49 3S 0.19706 0.09853 0.09853 0.00000
|
|
50 4S 0.53828 0.26914 0.26914 0.00000
|
|
51 5S 0.04490 0.02245 0.02245 0.00000
|
|
52 6PX 0.35389 0.17695 0.17695 0.00000
|
|
53 6PY 0.25701 0.12851 0.12851 0.00000
|
|
54 6PZ 0.35844 0.17922 0.17922 0.00000
|
|
55 7PX 0.63418 0.31709 0.31709 0.00000
|
|
56 7PY 0.51159 0.25579 0.25579 0.00000
|
|
57 7PZ 0.64412 0.32206 0.32206 0.00000
|
|
58 8PX 0.31950 0.15975 0.15975 0.00000
|
|
59 8PY 0.18443 0.09221 0.09221 0.00000
|
|
60 8PZ 0.34012 0.17006 0.17006 0.00000
|
|
61 9PX 0.01258 0.00629 0.00629 0.00000
|
|
62 9PY -0.00309 -0.00155 -0.00155 0.00000
|
|
63 9PZ 0.01396 0.00698 0.00698 0.00000
|
|
64 10D 0 0.00277 0.00138 0.00138 0.00000
|
|
65 10D+1 0.00022 0.00011 0.00011 0.00000
|
|
66 10D-1 0.00147 0.00073 0.00073 0.00000
|
|
67 10D+2 0.00332 0.00166 0.00166 0.00000
|
|
68 10D-2 0.00116 0.00058 0.00058 0.00000
|
|
69 11D 0 0.01340 0.00670 0.00670 0.00000
|
|
70 11D+1 0.00077 0.00038 0.00038 0.00000
|
|
71 11D-1 0.01339 0.00670 0.00670 0.00000
|
|
72 11D+2 0.01909 0.00954 0.00954 0.00000
|
|
73 11D-2 0.01161 0.00580 0.00580 0.00000
|
|
74 12D 0 -0.00018 -0.00009 -0.00009 0.00000
|
|
75 12D+1 -0.00011 -0.00006 -0.00006 0.00000
|
|
76 12D-1 0.00004 0.00002 0.00002 0.00000
|
|
77 12D+2 -0.00144 -0.00072 -0.00072 0.00000
|
|
78 12D-2 0.00009 0.00004 0.00004 0.00000
|
|
79 13F 0 0.00024 0.00012 0.00012 0.00000
|
|
80 13F+1 0.00024 0.00012 0.00012 0.00000
|
|
81 13F-1 0.00062 0.00031 0.00031 0.00000
|
|
82 13F+2 0.00041 0.00020 0.00020 0.00000
|
|
83 13F-2 0.00005 0.00003 0.00003 0.00000
|
|
84 13F+3 0.00044 0.00022 0.00022 0.00000
|
|
85 13F-3 0.00085 0.00042 0.00042 0.00000
|
|
86 14F 0 0.00115 0.00058 0.00058 0.00000
|
|
87 14F+1 -0.00010 -0.00005 -0.00005 0.00000
|
|
88 14F-1 0.00034 0.00017 0.00017 0.00000
|
|
89 14F+2 0.00127 0.00063 0.00063 0.00000
|
|
90 14F-2 -0.00015 -0.00008 -0.00008 0.00000
|
|
91 14F+3 0.00268 0.00134 0.00134 0.00000
|
|
92 14F-3 -0.00035 -0.00017 -0.00017 0.00000
|
|
93 3 H 1S 0.26462 0.13231 0.13231 0.00000
|
|
94 2S 0.45000 0.22500 0.22500 0.00000
|
|
95 3S 0.02543 0.01272 0.01272 0.00000
|
|
96 4S -0.00141 -0.00070 -0.00070 0.00000
|
|
97 5PX 0.00282 0.00141 0.00141 0.00000
|
|
98 5PY 0.00295 0.00147 0.00147 0.00000
|
|
99 5PZ 0.00897 0.00448 0.00448 0.00000
|
|
100 6PX 0.01939 0.00969 0.00969 0.00000
|
|
101 6PY 0.01626 0.00813 0.00813 0.00000
|
|
102 6PZ 0.00695 0.00347 0.00347 0.00000
|
|
103 7PX 0.01107 0.00553 0.00553 0.00000
|
|
104 7PY 0.00447 0.00223 0.00223 0.00000
|
|
105 7PZ 0.00349 0.00175 0.00175 0.00000
|
|
106 8D 0 0.00174 0.00087 0.00087 0.00000
|
|
107 8D+1 0.00112 0.00056 0.00056 0.00000
|
|
108 8D-1 0.00134 0.00067 0.00067 0.00000
|
|
109 8D+2 0.00037 0.00019 0.00019 0.00000
|
|
110 8D-2 0.00030 0.00015 0.00015 0.00000
|
|
111 9D 0 0.00313 0.00156 0.00156 0.00000
|
|
112 9D+1 0.00277 0.00138 0.00138 0.00000
|
|
113 9D-1 0.00390 0.00195 0.00195 0.00000
|
|
114 9D+2 0.00118 0.00059 0.00059 0.00000
|
|
115 9D-2 0.00097 0.00048 0.00048 0.00000
|
|
116 4 H 1S 0.26446 0.13223 0.13223 0.00000
|
|
117 2S 0.45267 0.22633 0.22633 0.00000
|
|
118 3S 0.01656 0.00828 0.00828 0.00000
|
|
119 4S -0.00313 -0.00157 -0.00157 0.00000
|
|
120 5PX 0.00985 0.00493 0.00493 0.00000
|
|
121 5PY 0.00237 0.00119 0.00119 0.00000
|
|
122 5PZ 0.00292 0.00146 0.00146 0.00000
|
|
123 6PX 0.00708 0.00354 0.00354 0.00000
|
|
124 6PY 0.01617 0.00809 0.00809 0.00000
|
|
125 6PZ 0.01952 0.00976 0.00976 0.00000
|
|
126 7PX -0.00270 -0.00135 -0.00135 0.00000
|
|
127 7PY 0.00302 0.00151 0.00151 0.00000
|
|
128 7PZ 0.01204 0.00602 0.00602 0.00000
|
|
129 8D 0 0.00064 0.00032 0.00032 0.00000
|
|
130 8D+1 0.00127 0.00064 0.00064 0.00000
|
|
131 8D-1 0.00022 0.00011 0.00011 0.00000
|
|
132 8D+2 0.00151 0.00076 0.00076 0.00000
|
|
133 8D-2 0.00136 0.00068 0.00068 0.00000
|
|
134 9D 0 0.00076 0.00038 0.00038 0.00000
|
|
135 9D+1 0.00282 0.00141 0.00141 0.00000
|
|
136 9D-1 0.00075 0.00037 0.00037 0.00000
|
|
137 9D+2 0.00116 0.00058 0.00058 0.00000
|
|
138 9D-2 0.00507 0.00253 0.00253 0.00000
|
|
139 5 H 1S 0.26462 0.13231 0.13231 0.00000
|
|
140 2S 0.45000 0.22500 0.22500 0.00000
|
|
141 3S 0.02543 0.01272 0.01272 0.00000
|
|
142 4S -0.00141 -0.00070 -0.00070 0.00000
|
|
143 5PX 0.00282 0.00141 0.00141 0.00000
|
|
144 5PY 0.00295 0.00147 0.00147 0.00000
|
|
145 5PZ 0.00897 0.00448 0.00448 0.00000
|
|
146 6PX 0.01939 0.00969 0.00969 0.00000
|
|
147 6PY 0.01626 0.00813 0.00813 0.00000
|
|
148 6PZ 0.00695 0.00347 0.00347 0.00000
|
|
149 7PX 0.01107 0.00553 0.00553 0.00000
|
|
150 7PY 0.00447 0.00223 0.00223 0.00000
|
|
151 7PZ 0.00349 0.00175 0.00175 0.00000
|
|
152 8D 0 0.00174 0.00087 0.00087 0.00000
|
|
153 8D+1 0.00112 0.00056 0.00056 0.00000
|
|
154 8D-1 0.00134 0.00067 0.00067 0.00000
|
|
155 8D+2 0.00037 0.00019 0.00019 0.00000
|
|
156 8D-2 0.00030 0.00015 0.00015 0.00000
|
|
157 9D 0 0.00313 0.00156 0.00156 0.00000
|
|
158 9D+1 0.00277 0.00138 0.00138 0.00000
|
|
159 9D-1 0.00390 0.00195 0.00195 0.00000
|
|
160 9D+2 0.00118 0.00059 0.00059 0.00000
|
|
161 9D-2 0.00097 0.00048 0.00048 0.00000
|
|
162 6 H 1S 0.26446 0.13223 0.13223 0.00000
|
|
163 2S 0.45267 0.22633 0.22633 0.00000
|
|
164 3S 0.01656 0.00828 0.00828 0.00000
|
|
165 4S -0.00313 -0.00157 -0.00157 0.00000
|
|
166 5PX 0.00985 0.00493 0.00493 0.00000
|
|
167 5PY 0.00237 0.00119 0.00119 0.00000
|
|
168 5PZ 0.00292 0.00146 0.00146 0.00000
|
|
169 6PX 0.00708 0.00354 0.00354 0.00000
|
|
170 6PY 0.01617 0.00809 0.00809 0.00000
|
|
171 6PZ 0.01952 0.00976 0.00976 0.00000
|
|
172 7PX -0.00270 -0.00135 -0.00135 0.00000
|
|
173 7PY 0.00302 0.00151 0.00151 0.00000
|
|
174 7PZ 0.01204 0.00602 0.00602 0.00000
|
|
175 8D 0 0.00064 0.00032 0.00032 0.00000
|
|
176 8D+1 0.00127 0.00064 0.00064 0.00000
|
|
177 8D-1 0.00022 0.00011 0.00011 0.00000
|
|
178 8D+2 0.00151 0.00076 0.00076 0.00000
|
|
179 8D-2 0.00136 0.00068 0.00068 0.00000
|
|
180 9D 0 0.00076 0.00038 0.00038 0.00000
|
|
181 9D+1 0.00282 0.00141 0.00141 0.00000
|
|
182 9D-1 0.00075 0.00037 0.00037 0.00000
|
|
183 9D+2 0.00116 0.00058 0.00058 0.00000
|
|
184 9D-2 0.00507 0.00253 0.00253 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 N 6.877259 -0.157947 0.287448 0.331096 0.055439 -0.041510
|
|
2 N -0.157947 6.877259 0.055439 -0.041510 0.287448 0.331096
|
|
3 H 0.287448 0.055439 0.534422 -0.010647 -0.032660 -0.002183
|
|
4 H 0.331096 -0.041510 -0.010647 0.526426 -0.002183 0.013214
|
|
5 H 0.055439 0.287448 -0.032660 -0.002183 0.534422 -0.010647
|
|
6 H -0.041510 0.331096 -0.002183 0.013214 -0.010647 0.526426
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.351785 0.000000
|
|
2 N -0.351785 0.000000
|
|
3 H 0.168181 0.000000
|
|
4 H 0.183604 0.000000
|
|
5 H 0.168181 0.000000
|
|
6 H 0.183604 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 N 0.000000 0.000000
|
|
2 N 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 83.1872
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 2.1035 Tot= 2.1035
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -12.3305 YY= -13.2483 ZZ= -13.1272
|
|
XY= -2.6692 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.5715 YY= -0.3463 ZZ= -0.2252
|
|
XY= -2.6692 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 3.2830 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.2836 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 3.6249 XYZ= 2.3294
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -17.6448 YYYY= -64.2561 ZZZZ= -18.9676 XXXY= -1.3009
|
|
XXXZ= 0.0000 YYYX= -1.6367 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -12.9373 XXZZ= -6.4438 YYZZ= -13.4629
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7885
|
|
N-N= 4.147300574520D+01 E-N=-3.440341541335D+02 KE= 1.110052764383D+02
|
|
Symmetry A KE= 5.702144554214D+01
|
|
Symmetry B KE= 5.398383089619D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -15.572593 22.118174
|
|
2 O -15.572142 22.122502
|
|
3 O -1.254927 1.833394
|
|
4 O -1.010228 1.860769
|
|
5 O -0.674812 1.333244
|
|
6 O -0.666583 1.313029
|
|
7 O -0.604037 1.552786
|
|
8 O -0.416858 1.695615
|
|
9 O -0.413355 1.673125
|
|
10 V 0.029176 0.082275
|
|
11 V 0.042365 0.073854
|
|
12 V 0.048651 0.064662
|
|
13 V 0.051868 0.068675
|
|
14 V 0.128810 0.174312
|
|
15 V 0.131605 0.220852
|
|
16 V 0.136905 0.166192
|
|
17 V 0.146982 0.306427
|
|
18 V 0.155781 0.290218
|
|
19 V 0.173368 0.228209
|
|
20 V 0.173744 0.268957
|
|
21 V 0.201747 0.362158
|
|
22 V 0.209987 0.300121
|
|
23 V 0.242456 0.288569
|
|
24 V 0.269532 0.373191
|
|
25 V 0.295461 0.332070
|
|
26 V 0.300849 0.379865
|
|
27 V 0.305125 0.355412
|
|
28 V 0.347272 0.888999
|
|
29 V 0.357706 0.454387
|
|
30 V 0.358397 0.545325
|
|
31 V 0.364020 0.495061
|
|
32 V 0.382306 0.570637
|
|
33 V 0.385643 0.521154
|
|
34 V 0.435210 0.783657
|
|
35 V 0.441646 0.785147
|
|
36 V 0.458681 0.946904
|
|
37 V 0.463286 0.839160
|
|
38 V 0.487296 0.580033
|
|
39 V 0.488316 1.241793
|
|
40 V 0.555379 1.025193
|
|
41 V 0.562093 0.772868
|
|
42 V 0.580263 0.660194
|
|
43 V 0.628337 0.754236
|
|
44 V 0.635753 1.205917
|
|
45 V 0.656075 0.823505
|
|
46 V 0.666956 0.999637
|
|
47 V 0.682362 0.915785
|
|
48 V 0.695541 0.932018
|
|
49 V 0.810242 1.030019
|
|
50 V 0.830705 0.991997
|
|
51 V 0.850161 0.988295
|
|
52 V 0.863534 1.454872
|
|
53 V 0.865234 1.324110
|
|
54 V 0.893305 1.120479
|
|
55 V 0.914296 1.303571
|
|
56 V 0.926471 1.308599
|
|
57 V 0.927459 1.313540
|
|
58 V 0.972275 1.384903
|
|
59 V 1.000589 1.400211
|
|
60 V 1.002510 1.143627
|
|
61 V 1.023142 1.534652
|
|
62 V 1.037618 1.426496
|
|
63 V 1.047762 1.249933
|
|
64 V 1.085378 1.446835
|
|
65 V 1.085968 1.177216
|
|
66 V 1.091897 1.302350
|
|
67 V 1.106246 1.304941
|
|
68 V 1.119030 1.370068
|
|
69 V 1.150495 1.293160
|
|
70 V 1.150715 1.312702
|
|
71 V 1.196823 1.374038
|
|
72 V 1.202781 1.290985
|
|
73 V 1.226285 1.392375
|
|
74 V 1.226956 1.571124
|
|
75 V 1.282550 1.590503
|
|
76 V 1.283276 1.511590
|
|
77 V 1.326785 1.647641
|
|
78 V 1.383191 1.580273
|
|
79 V 1.428187 1.648283
|
|
80 V 1.439339 1.709936
|
|
81 V 1.446409 1.887602
|
|
82 V 1.513131 1.664557
|
|
83 V 1.550305 1.924720
|
|
84 V 1.573589 1.948453
|
|
85 V 1.711090 2.068864
|
|
86 V 1.737628 2.021151
|
|
87 V 1.740837 2.008066
|
|
88 V 1.788481 2.126797
|
|
89 V 1.814701 2.087011
|
|
90 V 1.836426 2.170424
|
|
91 V 1.876978 2.086281
|
|
92 V 1.956254 2.582525
|
|
93 V 1.975296 2.510666
|
|
94 V 2.019745 2.542044
|
|
95 V 2.035339 2.342806
|
|
96 V 2.055395 2.608379
|
|
97 V 2.066408 2.947325
|
|
98 V 2.103243 2.779320
|
|
99 V 2.125732 2.389435
|
|
100 V 2.156422 2.477121
|
|
101 V 2.178521 2.532090
|
|
102 V 2.223558 2.463668
|
|
103 V 2.254960 3.094331
|
|
104 V 2.301022 2.618969
|
|
105 V 2.362915 2.615100
|
|
106 V 2.378970 2.915250
|
|
107 V 2.406849 2.725043
|
|
108 V 2.435798 2.905974
|
|
109 V 2.456565 2.878607
|
|
110 V 2.491498 3.724454
|
|
111 V 2.514286 2.822615
|
|
112 V 2.598422 2.996593
|
|
113 V 2.687062 3.334179
|
|
114 V 2.724234 3.293589
|
|
115 V 2.773282 3.390354
|
|
116 V 2.947521 4.492656
|
|
117 V 3.509761 4.845035
|
|
118 V 3.542192 4.820082
|
|
119 V 3.753126 4.852944
|
|
120 V 3.765127 6.744232
|
|
121 V 3.824527 5.587841
|
|
122 V 4.000694 4.466108
|
|
123 V 4.065536 5.166593
|
|
124 V 4.111142 4.655409
|
|
125 V 4.128791 6.154982
|
|
126 V 4.167877 4.687608
|
|
127 V 4.182378 5.295832
|
|
128 V 4.244689 5.259161
|
|
129 V 4.253067 5.174133
|
|
130 V 4.268387 5.032268
|
|
131 V 4.299670 5.045231
|
|
132 V 4.344046 5.629559
|
|
133 V 4.349952 5.559329
|
|
134 V 4.441039 5.187749
|
|
135 V 4.458218 5.350690
|
|
136 V 4.472531 5.460282
|
|
137 V 4.511899 5.200597
|
|
138 V 4.516875 4.992136
|
|
139 V 4.568946 6.425812
|
|
140 V 4.614993 5.484029
|
|
141 V 4.635774 5.301504
|
|
142 V 4.699642 6.115284
|
|
143 V 4.729039 5.592374
|
|
144 V 4.758025 5.371302
|
|
145 V 4.823102 6.201068
|
|
146 V 4.846341 5.966716
|
|
147 V 4.882276 5.732696
|
|
148 V 4.914472 5.636528
|
|
149 V 4.948427 5.813991
|
|
150 V 4.971864 5.599731
|
|
151 V 4.982436 6.183996
|
|
152 V 5.038724 5.773680
|
|
153 V 5.145383 6.190035
|
|
154 V 5.146461 5.989458
|
|
155 V 5.171595 5.867310
|
|
156 V 5.215684 6.287402
|
|
157 V 5.298062 6.750710
|
|
158 V 5.441484 6.665506
|
|
159 V 5.541461 6.832620
|
|
160 V 5.624921 7.012632
|
|
161 V 5.682239 7.324409
|
|
162 V 5.717509 7.068595
|
|
163 V 5.765212 7.439467
|
|
164 V 5.927611 7.476772
|
|
165 V 5.935439 7.863354
|
|
166 V 5.979372 7.312801
|
|
167 V 5.993859 7.197559
|
|
168 V 6.121624 7.325871
|
|
169 V 6.141165 7.735852
|
|
170 V 6.161998 8.213622
|
|
171 V 6.169102 8.021397
|
|
172 V 6.349236 7.160963
|
|
173 V 6.377965 7.350834
|
|
174 V 6.594533 7.468492
|
|
175 V 6.739833 8.063861
|
|
176 V 6.817388 7.997086
|
|
177 V 6.961878 8.424883
|
|
178 V 7.074333 8.513254
|
|
179 V 7.177354 8.799124
|
|
180 V 7.387255 9.997489
|
|
181 V 7.744154 9.404207
|
|
182 V 7.748546 9.395249
|
|
183 V 16.539589 40.552650
|
|
184 V 16.758258 40.875543
|
|
Total kinetic energy from orbitals= 1.110052764383D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
2 N(14) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 N(14) 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 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 12.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H4N2\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.4368770
|
|
6\H,1,1.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64
|
|
730213,1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1
|
|
,106.79854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=
|
|
-111.2269681\MP2=-111.6766896\MP3=-111.6916199\PUHF=-111.2269681\PMP2-
|
|
0=-111.6766896\MP4SDQ=-111.693971\CCSD=-111.6935732\CCSD(T)=-111.71128
|
|
05\RMSD=7.922e-09\PG=C02 [X(H4N2)]\\@
|
|
|
|
|
|
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS
|
|
TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD
|
|
BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE,
|
|
UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN
|
|
Job cpu time: 0 days 10 hours 22 minutes 28.8 seconds.
|
|
File lengths (MBytes): RWF= 1424 Int= 0 D2E= 0 Chk= 4 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 08:27:09 2019.
|