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srDFT_G2/G09/Small_core/Molecules/vtz/C2H6.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

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Entering Gaussian System, Link 0=g09
Input=C2H6.inp
Output=C2H6.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-48166.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48167.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 15:23:38 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 AA
H 1 AH 2 HAA
H 1 AH 2 HAA 3 120. 0
H 1 AH 2 HAA 3 -120. 0
H 2 AH 1 HAA 3 180. 0
H 2 AH 1 HAA 6 120. 0
H 2 AH 1 HAA 6 -120. 0
Variables:
AA 1.53004
AH 1.09485
HAA 111.37414
NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8
IAtWgt= 12 12 1 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.530036
3 1 0 1.019544 0.000000 -0.399024
4 1 0 -0.509772 -0.882951 -0.399024
5 1 0 -0.509772 0.882951 -0.399024
6 1 0 -1.019544 0.000000 1.929061
7 1 0 0.509772 -0.882951 1.929061
8 1 0 0.509772 0.882951 1.929061
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.530036 0.000000
3 H 1.094847 2.181913 0.000000
4 H 1.094847 2.181913 1.765902 0.000000
5 H 1.094847 2.181913 1.765902 1.765902 0.000000
6 H 2.181913 1.094847 3.094812 2.541545 2.541545
7 H 2.181913 1.094847 2.541545 2.541545 3.094812
8 H 2.181913 1.094847 2.541545 3.094812 2.541545
6 7 8
6 H 0.000000
7 H 1.765902 0.000000
8 H 1.765902 1.765902 0.000000
Stoichiometry C2H6
Framework group D3D[C3(C.C),3SGD(H2)]
Deg. of freedom 3
Full point group D3D NOp 12
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.765018
2 6 0 0.000000 0.000000 -0.765018
3 1 0 0.000000 1.019544 1.164042
4 1 0 -0.882951 -0.509772 1.164042
5 1 0 0.882951 -0.509772 1.164042
6 1 0 0.000000 -1.019544 -1.164042
7 1 0 -0.882951 0.509772 -1.164042
8 1 0 0.882951 0.509772 -1.164042
---------------------------------------------------------------------
Rotational constants (GHZ): 80.4023464 19.9105564 19.9105564
Leave Link 202 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 100 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.445674818533
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.445674818533
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.445674818533
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.445674818533
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.445674818533
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.445674818533
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.445674818533
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.445674818533
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.445674818533
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.445674818533
0.7610000000D+00 0.1000000000D+01
Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.445674818533
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.445674818533
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.445674818533
0.9059000000D+00 0.1000000000D+01
Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.445674818533
0.1285000000D+00 0.1000000000D+01
Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.445674818533
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.445674818533
0.3827000000D+00 0.1000000000D+01
Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.445674818533
0.1209000000D+00 0.1000000000D+01
Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.445674818533
0.1097000000D+01 0.1000000000D+01
Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.445674818533
0.3180000000D+00 0.1000000000D+01
Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.445674818533
0.7610000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.926659236075 2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.926659236075 2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.926659236075 2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.926659236075 2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.926659236075 2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.926659236075 2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 27 S 3 bf 75 - 75 -1.668535842877 -0.963329618038 2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 28 S 1 bf 76 - 76 -1.668535842877 -0.963329618038 2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 29 S 1 bf 77 - 77 -1.668535842877 -0.963329618038 2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 78 - 80 -1.668535842877 -0.963329618038 2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 81 - 83 -1.668535842877 -0.963329618038 2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 32 D 1 bf 84 - 88 -1.668535842877 -0.963329618038 2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 33 S 3 bf 89 - 89 1.668535842877 -0.963329618038 2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 34 S 1 bf 90 - 90 1.668535842877 -0.963329618038 2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 35 S 1 bf 91 - 91 1.668535842877 -0.963329618038 2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 36 P 1 bf 92 - 94 1.668535842877 -0.963329618038 2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 37 P 1 bf 95 - 97 1.668535842877 -0.963329618038 2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 38 D 1 bf 98 - 102 1.668535842877 -0.963329618038 2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H6 Shell 39 S 3 bf 103 - 103 0.000000000000 -1.926659236075 -2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H6 Shell 40 S 1 bf 104 - 104 0.000000000000 -1.926659236075 -2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H6 Shell 41 S 1 bf 105 - 105 0.000000000000 -1.926659236075 -2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H6 Shell 42 P 1 bf 106 - 108 0.000000000000 -1.926659236075 -2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H6 Shell 43 P 1 bf 109 - 111 0.000000000000 -1.926659236075 -2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H6 Shell 44 D 1 bf 112 - 116 0.000000000000 -1.926659236075 -2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H7 Shell 45 S 3 bf 117 - 117 -1.668535842877 0.963329618038 -2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H7 Shell 46 S 1 bf 118 - 118 -1.668535842877 0.963329618038 -2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H7 Shell 47 S 1 bf 119 - 119 -1.668535842877 0.963329618038 -2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H7 Shell 48 P 1 bf 120 - 122 -1.668535842877 0.963329618038 -2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H7 Shell 49 P 1 bf 123 - 125 -1.668535842877 0.963329618038 -2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H7 Shell 50 D 1 bf 126 - 130 -1.668535842877 0.963329618038 -2.199721355249
0.1057000000D+01 0.1000000000D+01
Atom H8 Shell 51 S 3 bf 131 - 131 1.668535842877 0.963329618038 -2.199721355249
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H8 Shell 52 S 1 bf 132 - 132 1.668535842877 0.963329618038 -2.199721355249
0.3258000000D+00 0.1000000000D+01
Atom H8 Shell 53 S 1 bf 133 - 133 1.668535842877 0.963329618038 -2.199721355249
0.1027000000D+00 0.1000000000D+01
Atom H8 Shell 54 P 1 bf 134 - 136 1.668535842877 0.963329618038 -2.199721355249
0.1407000000D+01 0.1000000000D+01
Atom H8 Shell 55 P 1 bf 137 - 139 1.668535842877 0.963329618038 -2.199721355249
0.3880000000D+00 0.1000000000D+01
Atom H8 Shell 56 D 1 bf 140 - 144 1.668535842877 0.963329618038 -2.199721355249
0.1057000000D+01 0.1000000000D+01
There are 50 symmetry adapted cartesian basis functions of AG symmetry.
There are 30 symmetry adapted cartesian basis functions of BG symmetry.
There are 30 symmetry adapted cartesian basis functions of AU symmetry.
There are 50 symmetry adapted cartesian basis functions of BU symmetry.
There are 44 symmetry adapted basis functions of AG symmetry.
There are 28 symmetry adapted basis functions of BG symmetry.
There are 28 symmetry adapted basis functions of AU symmetry.
There are 44 symmetry adapted basis functions of BU symmetry.
144 basis functions, 206 primitive gaussians, 160 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 42.1422241030 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= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.1
(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= 144 RedAO= T EigKep= 1.11D-03 NBF= 44 28 28 44
NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 44 28 28 44
Leave Link 302 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -79.5443301726437
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EU)
(EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG)
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A2G)
(EG) (EG) (A1G) (EU) (EU) (A2U) (EG) (EG) (A2U)
(EU) (EU) (A1G) (EU) (EU) (EU) (EU) (EG) (EG)
(A2U) (A1G) (EG) (EG) (EG) (EG) (A1G) (EU) (EU)
(A2U) (A1G) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U)
(EG) (EG) (A2G) (EU) (EU) (A2U) (EG) (EG) (EU)
(EU) (EU) (EU) (EG) (EG) (A1U) (A2G) (EG) (EG)
(A1G) (EU) (EU) (A2U) (EU) (EU) (A1G) (EU) (EU)
(EG) (EG) (A2U) (EG) (EG) (A2U) (A1G) (EG) (EG)
(EU) (EU) (A1U) (A2G) (A2U) (A1G) (EU) (EU) (EG)
(EG) (A1G) (EU) (EU) (A1U) (A2U) (EG) (EG) (A1G)
(EG) (EG) (A2U) (A2G) (A1G) (EU) (EU) (EG) (EG)
(A2U) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Wed Mar 27 15:23:39 2019, MaxMem= 33554432 cpu: 0.2
(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.
IVT= 98546 IEndB= 98546 NGot= 33554432 MDV= 33498287
LenX= 33498287 LenY= 33472246
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -79.0583791581033
DIIS: error= 4.83D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -79.0583791581033 IErMin= 1 ErrMin= 4.83D-02
ErrMax= 4.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-01 BMatP= 2.71D-01
IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.561 Goal= None Shift= 0.000
GapD= 0.561 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.31D-03 MaxDP=5.31D-02 OVMax= 1.43D-01
Cycle 2 Pass 0 IDiag 1:
RMSU= 2.29D-03 CP: 9.74D-01
E= -79.2210482301372 Delta-E= -0.162669072034 Rises=F Damp=F
DIIS: error= 2.75D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -79.2210482301372 IErMin= 2 ErrMin= 2.75D-02
ErrMax= 2.75D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-02 BMatP= 2.71D-01
IDIUse=3 WtCom= 7.25D-01 WtEn= 2.75D-01
Coeff-Com: 0.234D+00 0.766D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.170D+00 0.830D+00
Gap= 0.643 Goal= None Shift= 0.000
RMSDP=8.83D-04 MaxDP=2.44D-02 DE=-1.63D-01 OVMax= 6.64D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 4.36D-04 CP: 9.92D-01 6.77D-01
E= -79.2573374095225 Delta-E= -0.036289179385 Rises=F Damp=F
DIIS: error= 5.23D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -79.2573374095225 IErMin= 3 ErrMin= 5.23D-03
ErrMax= 5.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-03 BMatP= 4.07D-02
IDIUse=3 WtCom= 9.48D-01 WtEn= 5.23D-02
Coeff-Com: -0.281D-01 0.139D+00 0.889D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.266D-01 0.131D+00 0.895D+00
Gap= 0.626 Goal= None Shift= 0.000
RMSDP=1.70D-04 MaxDP=3.34D-03 DE=-3.63D-02 OVMax= 1.28D-02
Cycle 4 Pass 0 IDiag 1:
RMSU= 9.04D-05 CP: 9.89D-01 7.38D-01 9.51D-01
E= -79.2595057108319 Delta-E= -0.002168301309 Rises=F Damp=F
DIIS: error= 7.12D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -79.2595057108319 IErMin= 4 ErrMin= 7.12D-04
ErrMax= 7.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 2.11D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.12D-03
Coeff-Com: 0.175D-02-0.344D-01-0.127D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.173D-02-0.342D-01-0.126D+00 0.116D+01
Gap= 0.626 Goal= None Shift= 0.000
RMSDP=4.24D-05 MaxDP=6.99D-04 DE=-2.17D-03 OVMax= 3.40D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 1.90D-05 CP: 9.89D-01 7.38D-01 9.94D-01 1.36D+00
E= -79.2595511509599 Delta-E= -0.000045440128 Rises=F Damp=F
DIIS: error= 1.79D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -79.2595511509599 IErMin= 5 ErrMin= 1.79D-04
ErrMax= 1.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-06 BMatP= 1.97D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.79D-03
Coeff-Com: 0.134D-02-0.498D-02-0.354D-01-0.161D+00 0.120D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.134D-02-0.497D-02-0.354D-01-0.161D+00 0.120D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=1.49D-05 MaxDP=2.17D-04 DE=-4.54D-05 OVMax= 9.58D-04
Cycle 6 Pass 0 IDiag 1:
RMSU= 3.06D-06 CP: 9.90D-01 7.38D-01 1.01D+00 1.49D+00 1.32D+00
E= -79.2595540691700 Delta-E= -0.000002918210 Rises=F Damp=F
DIIS: error= 9.23D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -79.2595540691700 IErMin= 6 ErrMin= 9.23D-06
ErrMax= 9.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-09 BMatP= 1.10D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.162D-03 0.891D-03 0.628D-02 0.894D-02-0.172D+00 0.116D+01
Coeff: -0.162D-03 0.891D-03 0.628D-02 0.894D-02-0.172D+00 0.116D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=1.77D-06 MaxDP=2.39D-05 DE=-2.92D-06 OVMax= 7.51D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 7 Pass 1 IDiag 1:
E= -79.2595545396052 Delta-E= -0.000000470435 Rises=F Damp=F
DIIS: error= 1.14D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -79.2595545396052 IErMin= 1 ErrMin= 1.14D-06
ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=1.77D-06 MaxDP=2.39D-05 DE=-4.70D-07 OVMax= 4.26D-06
Cycle 8 Pass 1 IDiag 1:
RMSU= 2.74D-07 CP: 1.00D+00
E= -79.2595545398204 Delta-E= -0.000000000215 Rises=F Damp=F
DIIS: error= 3.41D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -79.2595545398204 IErMin= 2 ErrMin= 3.41D-07
ErrMax= 3.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-12 BMatP= 1.60D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.171D+00 0.117D+01
Coeff: -0.171D+00 0.117D+01
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=7.75D-08 MaxDP=1.07D-06 DE=-2.15D-10 OVMax= 1.48D-06
Cycle 9 Pass 1 IDiag 1:
RMSU= 2.04D-08 CP: 1.00D+00 1.27D+00
E= -79.2595545398446 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 8.79D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -79.2595545398446 IErMin= 3 ErrMin= 8.79D-08
ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-13 BMatP= 9.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.365D-01 0.418D-01 0.995D+00
Coeff: -0.365D-01 0.418D-01 0.995D+00
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=1.44D-08 MaxDP=2.20D-07 DE=-2.42D-11 OVMax= 4.70D-07
Cycle 10 Pass 1 IDiag 1:
RMSU= 3.56D-09 CP: 1.00D+00 1.32D+00 1.18D+00
E= -79.2595545398456 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 4.21D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -79.2595545398456 IErMin= 4 ErrMin= 4.21D-08
ErrMax= 4.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-14 BMatP= 6.17D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.882D-02-0.104D+00 0.169D+00 0.927D+00
Coeff: 0.882D-02-0.104D+00 0.169D+00 0.927D+00
Gap= 0.627 Goal= None Shift= 0.000
RMSDP=3.45D-09 MaxDP=4.86D-08 DE=-9.66D-13 OVMax= 1.52D-07
SCF Done: E(ROHF) = -79.2595545398 A.U. after 10 cycles
NFock= 10 Conv=0.35D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.912027987903D+01 PE=-2.680178593768D+02 EE= 6.749580085491D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 15:23:45 2019, MaxMem= 33554432 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 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
Range of M.O.s used for correlation: 1 144
NBasis= 144 NAE= 9 NBE= 9 NFC= 0 NFV= 0
NROrb= 144 NOA= 9 NOB= 9 NVA= 135 NVB= 135
**** Warning!!: The largest alpha MO coefficient is 0.10168385D+02
**** Warning!!: The largest beta MO coefficient is 0.10168385D+02
Singles contribution to E2= -0.2881310982D-14
Leave Link 801 at Wed Mar 27 15:23:45 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 9 LenV= 32792586
LASXX= 3224621 LTotXX= 3224621 LenRXX= 6535557
LTotAB= 3310936 MaxLAS= 6251904 LenRXY= 0
NonZer= 9760178 LenScr= 15138816 LnRSAI= 6251904
LnScr1= 10092544 LExtra= 0 Total= 38018821
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 9.
(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= 9 LenV= 32792586
LASXX= 3224621 LTotXX= 3224621 LenRXX= 6132873
LTotAB= 2908252 MaxLAS= 6251904 LenRXY= 0
NonZer= 9357494 LenScr= 14417920 LnRSAI= 6251904
LnScr1= 10092544 LExtra= 0 Total= 36895241
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.1263837009D-01 E2= -0.3953290505D-01
alpha-beta T2 = 0.9051437126D-01 E2= -0.3230323818D+00
beta-beta T2 = 0.1263837009D-01 E2= -0.3953290505D-01
ANorm= 0.1056310140D+01
E2 = -0.4020981919D+00 EUMP2 = -0.79661652731778D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79259554540D+02 E(PMP2)= -0.79661652732D+02
Leave Link 804 at Wed Mar 27 15:23:53 2019, MaxMem= 33554432 cpu: 7.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Would need an additional 34646781 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 234 IRICut= 382 DoRegI=T DoRafI=T ISym2E=-1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 234 NMatS0= 0 NMatT0= 81 NMatD0= 234 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
MP4(R+Q)= 0.38224534D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.4945324D-02 conv= 1.00D-05.
RLE energy= -0.3939610200
E3= -0.29919291D-01 EROMP3= -0.79691572023D+02
E4(SDQ)= -0.23945156D-02 ROMP4(SDQ)= -0.79693966538D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.39379295 E(Corr)= -79.653347488
NORM(A)= 0.10535439D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 4.4554794D-01 conv= 1.00D-05.
RLE energy= -0.4003270972
DE(Corr)= -0.42313472 E(CORR)= -79.682689257 Delta=-2.93D-02
NORM(A)= 0.10555335D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 3.7315594D-01 conv= 1.00D-05.
RLE energy= -0.4184124719
DE(Corr)= -0.42499559 E(CORR)= -79.684550130 Delta=-1.86D-03
NORM(A)= 0.10622390D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 1.8566206D-01 conv= 1.00D-05.
RLE energy= -0.4345755778
DE(Corr)= -0.42964917 E(CORR)= -79.689203709 Delta=-4.65D-03
NORM(A)= 0.10697098D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 8.7955779D-03 conv= 1.00D-05.
RLE energy= -0.4353955405
DE(Corr)= -0.43435915 E(CORR)= -79.693913686 Delta=-4.71D-03
NORM(A)= 0.10701553D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 1.2272465D-02 conv= 1.00D-05.
RLE energy= -0.4342854973
DE(Corr)= -0.43458934 E(CORR)= -79.694143877 Delta=-2.30D-04
NORM(A)= 0.10696257D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 5.3647942D-04 conv= 1.00D-05.
RLE energy= -0.4342884482
DE(Corr)= -0.43428672 E(CORR)= -79.693841255 Delta= 3.03D-04
NORM(A)= 0.10696279D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 1.6026940D-04 conv= 1.00D-05.
RLE energy= -0.4342885951
DE(Corr)= -0.43428919 E(CORR)= -79.693843727 Delta=-2.47D-06
NORM(A)= 0.10696270D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 4.3550609D-05 conv= 1.00D-05.
RLE energy= -0.4342883413
DE(Corr)= -0.43428831 E(CORR)= -79.693842845 Delta= 8.81D-07
NORM(A)= 0.10696269D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
Norm of the A-vectors is 9.7555792D-06 conv= 1.00D-05.
RLE energy= -0.4342883415
DE(Corr)= -0.43428833 E(CORR)= -79.693842867 Delta=-2.17D-08
NORM(A)= 0.10696269D+01
CI/CC converged in 10 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 9.76D-06 Conv= 1.00D-05
Largest amplitude= 3.17D-02
Time for triples= 335.92 seconds.
T4(CCSD)= -0.14227590D-01
T5(CCSD)= 0.36100383D-03
CCSD(T)= -0.79707709453D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 15:59:53 2019, MaxMem= 33554432 cpu: 424.7
(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 (A1G) (A2U) (A1G) (A2U) (EU) (EU) (A1G) (EG) (EG)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG)
(EG) (EU) (EU) (EU) (EU) (A1G) (A2U) (A2U) (EG)
(EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1U) (A2G)
(EG) (EG) (A1G) (EU) (EU) (EG) (EG) (A2U) (A2U)
(EU) (EU) (A1G) (EU) (EU) (EU) (EU) (EG) (EG)
(A2U) (EG) (EG) (A1G) (EG) (EG) (A1G) (EU) (EU)
(A2U) (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1U)
(A2G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (EU)
(EU) (EU) (EU) (EG) (EG) (A1U) (A2G) (EG) (EG)
(A1G) (EU) (EU) (A2U) (EU) (EU) (EU) (EU) (EG)
(EG) (A2U) (A1G) (EG) (EG) (A1G) (EG) (EG) (A2U)
(A1U) (EU) (EU) (A2G) (A2U) (EU) (EU) (A1G) (EG)
(EG) (A1G) (EU) (EU) (A1U) (EG) (EG) (A2U) (A1G)
(EG) (EG) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G)
(EU) (EU) (A2U) (EG) (EG) (EU) (EU) (A1G) (A2U)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -11.21344 -11.21284 -1.01575 -0.84058 -0.59468
Alpha occ. eigenvalues -- -0.59468 -0.50959 -0.48571 -0.48571
Alpha virt. eigenvalues -- 0.14100 0.18150 0.20891 0.20891 0.23680
Alpha virt. eigenvalues -- 0.23680 0.34055 0.38434 0.40313 0.40313
Alpha virt. eigenvalues -- 0.41190 0.41190 0.60183 0.60183 0.62450
Alpha virt. eigenvalues -- 0.64752 0.67063 0.67761 0.67761 0.72403
Alpha virt. eigenvalues -- 0.72403 0.80857 0.82405 0.96165 0.96165
Alpha virt. eigenvalues -- 1.04750 1.11703 1.14341 1.14341 1.23814
Alpha virt. eigenvalues -- 1.25868 1.25868 1.28992 1.28992 1.29692
Alpha virt. eigenvalues -- 1.36242 1.36434 1.36434 1.45187 1.49848
Alpha virt. eigenvalues -- 1.49848 1.58543 1.58543 1.60112 1.60112
Alpha virt. eigenvalues -- 1.76933 1.76951 1.76951 1.83535 2.46743
Alpha virt. eigenvalues -- 2.46743 2.57785 2.62471 2.62471 2.67951
Alpha virt. eigenvalues -- 2.70559 2.86140 2.86140 2.89837 3.06600
Alpha virt. eigenvalues -- 3.06600 3.08278 3.08306 3.17380 3.18909
Alpha virt. eigenvalues -- 3.18909 3.24217 3.24217 3.30297 3.37734
Alpha virt. eigenvalues -- 3.37734 3.40024 3.40024 3.43718 3.43718
Alpha virt. eigenvalues -- 3.56822 3.56822 3.62421 3.65417 3.74764
Alpha virt. eigenvalues -- 3.74764 3.77235 3.78538 3.78538 3.88069
Alpha virt. eigenvalues -- 3.88261 3.88261 4.05470 4.05470 4.10280
Alpha virt. eigenvalues -- 4.10280 4.12771 4.13463 4.22727 4.22727
Alpha virt. eigenvalues -- 4.31992 4.33595 4.33595 4.38695 4.38938
Alpha virt. eigenvalues -- 4.42304 4.42304 4.45428 4.58589 4.62191
Alpha virt. eigenvalues -- 4.62191 4.66077 4.67613 4.67613 4.86612
Alpha virt. eigenvalues -- 5.14891 5.14891 5.15217 5.17334 5.17334
Alpha virt. eigenvalues -- 5.20234 5.20452 5.32360 5.32360 5.63362
Alpha virt. eigenvalues -- 5.66502 5.68796 5.68796 5.69096 5.69096
Alpha virt. eigenvalues -- 5.69866 5.79991 5.79991 5.80829 6.27344
Alpha virt. eigenvalues -- 6.27344 6.29648 6.29648 13.74456 13.84596
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (EU)--O
Eigenvalues -- -11.21344 -11.21284 -1.01575 -0.84058 -0.59468
1 1 C 1S 0.69203 0.69218 -0.13331 -0.11576 0.00000
2 2S -0.00452 -0.00473 0.32395 0.28555 0.00000
3 3S 0.02929 0.02904 0.06564 0.05797 0.00000
4 4S 0.00395 0.00611 0.12209 0.15569 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.16673
7 5PZ -0.00019 0.00011 -0.03056 0.06869 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.20322
10 6PZ 0.00025 0.00085 -0.03546 0.08222 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.08580
13 7PZ 0.00026 -0.00057 -0.00269 0.02001 0.00000
14 8D 0 -0.00011 -0.00010 0.00437 -0.00667 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00301
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00907
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00045 -0.00001 0.00372 -0.00725 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00202
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00906
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00016 -0.00063 -0.00671 -0.00498 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00259
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00038
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00050 -0.00040 -0.00442 -0.00408 0.00000
31 2 C 1S 0.69203 -0.69218 -0.13331 0.11576 0.00000
32 2S -0.00452 0.00473 0.32395 -0.28555 0.00000
33 3S 0.02929 -0.02904 0.06564 -0.05797 0.00000
34 4S 0.00395 -0.00611 0.12209 -0.15569 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.16673
37 5PZ 0.00019 0.00011 0.03056 0.06869 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.20322
40 6PZ -0.00025 0.00085 0.03546 0.08222 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.08580
43 7PZ -0.00026 -0.00057 0.00269 0.02001 0.00000
44 8D 0 -0.00011 0.00010 0.00437 0.00667 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00301
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00907
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00045 0.00001 0.00372 0.00725 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00202
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00906
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00016 -0.00063 0.00671 -0.00498 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00259
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00038
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00050 -0.00040 0.00442 -0.00408 0.00000
61 3 H 1S 0.00014 0.00013 0.05168 0.07112 0.10772
62 2S -0.00072 -0.00081 0.05396 0.08617 0.17344
63 3S -0.00060 -0.00052 0.00511 0.01686 0.06385
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00020 0.00023 -0.00432 -0.00666 -0.00827
66 4PZ 0.00010 0.00007 -0.00233 -0.00142 -0.00540
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00023 0.00038 -0.00048 -0.00366 -0.01120
69 5PZ 0.00029 0.00004 -0.00201 0.00000 -0.00713
70 6D 0 0.00001 0.00011 0.00040 -0.00060 -0.00012
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00016 -0.00011 0.00063 0.00041 0.00244
73 6D+2 0.00013 0.00017 -0.00037 -0.00094 -0.00188
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00014 0.00013 0.05168 0.07112 -0.05386
76 2S -0.00072 -0.00081 0.05396 0.08617 -0.08672
77 3S -0.00060 -0.00052 0.00511 0.01686 -0.03192
78 4PX -0.00018 -0.00020 0.00374 0.00577 -0.00503
79 4PY -0.00010 -0.00012 0.00216 0.00333 0.00043
80 4PZ 0.00010 0.00007 -0.00233 -0.00142 0.00270
81 5PX -0.00020 -0.00033 0.00042 0.00317 -0.00817
82 5PY -0.00011 -0.00019 0.00024 0.00183 0.00295
83 5PZ 0.00029 0.00004 -0.00201 0.00000 0.00357
84 6D 0 0.00001 0.00011 0.00040 -0.00060 0.00006
85 6D+1 0.00014 0.00010 -0.00055 -0.00035 0.00132
86 6D-1 0.00008 0.00006 -0.00032 -0.00020 0.00016
87 6D+2 -0.00006 -0.00008 0.00019 0.00047 -0.00145
88 6D-2 -0.00011 -0.00015 0.00032 0.00082 -0.00025
89 5 H 1S 0.00014 0.00013 0.05168 0.07112 -0.05386
90 2S -0.00072 -0.00081 0.05396 0.08617 -0.08672
91 3S -0.00060 -0.00052 0.00511 0.01686 -0.03192
92 4PX 0.00018 0.00020 -0.00374 -0.00577 0.00503
93 4PY -0.00010 -0.00012 0.00216 0.00333 0.00043
94 4PZ 0.00010 0.00007 -0.00233 -0.00142 0.00270
95 5PX 0.00020 0.00033 -0.00042 -0.00317 0.00817
96 5PY -0.00011 -0.00019 0.00024 0.00183 0.00295
97 5PZ 0.00029 0.00004 -0.00201 0.00000 0.00357
98 6D 0 0.00001 0.00011 0.00040 -0.00060 0.00006
99 6D+1 -0.00014 -0.00010 0.00055 0.00035 -0.00132
100 6D-1 0.00008 0.00006 -0.00032 -0.00020 0.00016
101 6D+2 -0.00006 -0.00008 0.00019 0.00047 -0.00145
102 6D-2 0.00011 0.00015 -0.00032 -0.00082 0.00025
103 6 H 1S 0.00014 -0.00013 0.05168 -0.07112 -0.10772
104 2S -0.00072 0.00081 0.05396 -0.08617 -0.17344
105 3S -0.00060 0.00052 0.00511 -0.01686 -0.06385
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY -0.00020 0.00023 0.00432 -0.00666 -0.00827
108 4PZ -0.00010 0.00007 0.00233 -0.00142 -0.00540
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY -0.00023 0.00038 0.00048 -0.00366 -0.01120
111 5PZ -0.00029 0.00004 0.00201 0.00000 -0.00713
112 6D 0 0.00001 -0.00011 0.00040 0.00060 0.00012
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 -0.00016 0.00011 0.00063 -0.00041 -0.00244
115 6D+2 0.00013 -0.00017 -0.00037 0.00094 0.00188
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
117 7 H 1S 0.00014 -0.00013 0.05168 -0.07112 0.05386
118 2S -0.00072 0.00081 0.05396 -0.08617 0.08672
119 3S -0.00060 0.00052 0.00511 -0.01686 0.03192
120 4PX -0.00018 0.00020 0.00374 -0.00577 0.00503
121 4PY 0.00010 -0.00012 -0.00216 0.00333 0.00043
122 4PZ -0.00010 0.00007 0.00233 -0.00142 0.00270
123 5PX -0.00020 0.00033 0.00042 -0.00317 0.00817
124 5PY 0.00011 -0.00019 -0.00024 0.00183 0.00295
125 5PZ -0.00029 0.00004 0.00201 0.00000 0.00357
126 6D 0 0.00001 -0.00011 0.00040 0.00060 -0.00006
127 6D+1 -0.00014 0.00010 0.00055 -0.00035 0.00132
128 6D-1 0.00008 -0.00006 -0.00032 0.00020 -0.00016
129 6D+2 -0.00006 0.00008 0.00019 -0.00047 0.00145
130 6D-2 0.00011 -0.00015 -0.00032 0.00082 -0.00025
131 8 H 1S 0.00014 -0.00013 0.05168 -0.07112 0.05386
132 2S -0.00072 0.00081 0.05396 -0.08617 0.08672
133 3S -0.00060 0.00052 0.00511 -0.01686 0.03192
134 4PX 0.00018 -0.00020 -0.00374 0.00577 -0.00503
135 4PY 0.00010 -0.00012 -0.00216 0.00333 0.00043
136 4PZ -0.00010 0.00007 0.00233 -0.00142 0.00270
137 5PX 0.00020 -0.00033 -0.00042 0.00317 -0.00817
138 5PY 0.00011 -0.00019 -0.00024 0.00183 0.00295
139 5PZ -0.00029 0.00004 0.00201 0.00000 0.00357
140 6D 0 0.00001 -0.00011 0.00040 0.00060 -0.00006
141 6D+1 0.00014 -0.00010 -0.00055 0.00035 -0.00132
142 6D-1 0.00008 -0.00006 -0.00032 0.00020 -0.00016
143 6D+2 -0.00006 0.00008 0.00019 -0.00047 0.00145
144 6D-2 -0.00011 0.00015 0.00032 -0.00082 0.00025
6 7 8 9 10
(EU)--O (A1G)--O (EG)--O (EG)--O (A1G)--V
Eigenvalues -- -0.59468 -0.50959 -0.48571 -0.48571 0.14100
1 1 C 1S 0.00000 0.01519 0.00000 0.00000 -0.04345
2 2S 0.00000 -0.04478 0.00000 0.00000 0.17626
3 3S 0.00000 -0.00753 0.00000 0.00000 0.03260
4 4S 0.00000 -0.02232 0.00000 0.00000 2.36900
5 5PX 0.16673 0.00000 0.00000 0.16562 0.00000
6 5PY 0.00000 0.00000 0.16562 0.00000 0.00000
7 5PZ 0.00000 0.21585 0.00000 0.00000 0.04382
8 6PX 0.20322 0.00000 0.00000 0.20645 0.00000
9 6PY 0.00000 0.00000 0.20645 0.00000 0.00000
10 6PZ 0.00000 0.28168 0.00000 0.00000 0.20264
11 7PX 0.08580 0.00000 0.00000 0.11722 0.00000
12 7PY 0.00000 0.00000 0.11722 0.00000 0.00000
13 7PZ 0.00000 0.13075 0.00000 0.00000 0.54048
14 8D 0 0.00000 -0.01729 0.00000 0.00000 -0.00015
15 8D+1 0.00301 0.00000 0.00000 0.01320 0.00000
16 8D-1 0.00000 0.00000 0.01320 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.01177 0.00000 0.00000
18 8D-2 -0.00907 0.00000 0.00000 -0.01177 0.00000
19 9D 0 0.00000 -0.02735 0.00000 0.00000 -0.06014
20 9D+1 -0.00202 0.00000 0.00000 0.02210 0.00000
21 9D-1 0.00000 0.00000 0.02210 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.01567 0.00000 0.00000
23 9D-2 -0.00906 0.00000 0.00000 -0.01567 0.00000
24 10F 0 0.00000 0.00520 0.00000 0.00000 -0.01630
25 10F+1 0.00259 0.00000 0.00000 -0.00177 0.00000
26 10F-1 0.00000 0.00000 -0.00177 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00050 0.00000 0.00000
28 10F-2 -0.00038 0.00000 0.00000 -0.00050 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00116 0.00000 0.00000 -0.01592
31 2 C 1S 0.00000 0.01519 0.00000 0.00000 -0.04345
32 2S 0.00000 -0.04478 0.00000 0.00000 0.17626
33 3S 0.00000 -0.00753 0.00000 0.00000 0.03260
34 4S 0.00000 -0.02232 0.00000 0.00000 2.36900
35 5PX 0.16673 0.00000 0.00000 -0.16562 0.00000
36 5PY 0.00000 0.00000 -0.16562 0.00000 0.00000
37 5PZ 0.00000 -0.21585 0.00000 0.00000 -0.04382
38 6PX 0.20322 0.00000 0.00000 -0.20645 0.00000
39 6PY 0.00000 0.00000 -0.20645 0.00000 0.00000
40 6PZ 0.00000 -0.28168 0.00000 0.00000 -0.20264
41 7PX 0.08580 0.00000 0.00000 -0.11722 0.00000
42 7PY 0.00000 0.00000 -0.11722 0.00000 0.00000
43 7PZ 0.00000 -0.13075 0.00000 0.00000 -0.54048
44 8D 0 0.00000 -0.01729 0.00000 0.00000 -0.00015
45 8D+1 -0.00301 0.00000 0.00000 0.01320 0.00000
46 8D-1 0.00000 0.00000 0.01320 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.01177 0.00000 0.00000
48 8D-2 0.00907 0.00000 0.00000 -0.01177 0.00000
49 9D 0 0.00000 -0.02735 0.00000 0.00000 -0.06014
50 9D+1 0.00202 0.00000 0.00000 0.02210 0.00000
51 9D-1 0.00000 0.00000 0.02210 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.01567 0.00000 0.00000
53 9D-2 0.00906 0.00000 0.00000 -0.01567 0.00000
54 10F 0 0.00000 -0.00520 0.00000 0.00000 0.01630
55 10F+1 0.00259 0.00000 0.00000 0.00177 0.00000
56 10F-1 0.00000 0.00000 0.00177 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00050 0.00000 0.00000
58 10F-2 -0.00038 0.00000 0.00000 0.00050 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00116 0.00000 0.00000 0.01592
61 3 H 1S 0.00000 0.04953 0.12514 0.00000 0.00719
62 2S 0.00000 0.07518 0.19895 0.00000 -0.21506
63 3S 0.00000 0.03951 0.11175 0.00000 -0.88823
64 4PX 0.00334 0.00000 0.00000 0.00346 0.00000
65 4PY 0.00000 -0.00522 -0.00868 0.00000 -0.00897
66 4PZ 0.00000 0.00255 -0.00405 0.00000 -0.00037
67 5PX 0.00767 0.00000 0.00000 0.00678 0.00000
68 5PY 0.00000 -0.00578 -0.00751 0.00000 0.13186
69 5PZ 0.00000 0.00928 -0.00698 0.00000 0.04635
70 6D 0 0.00000 -0.00198 -0.00076 0.00000 0.00304
71 6D+1 -0.00060 0.00000 0.00000 -0.00025 0.00000
72 6D-1 0.00000 -0.00118 0.00178 0.00000 -0.00602
73 6D+2 0.00000 -0.00130 -0.00183 0.00000 0.00683
74 6D-2 -0.00131 0.00000 0.00000 -0.00117 0.00000
75 4 H 1S -0.09329 0.04953 -0.06257 -0.10838 0.00719
76 2S -0.15020 0.07518 -0.09947 -0.17230 -0.21506
77 3S -0.05529 0.03951 -0.05587 -0.09677 -0.88823
78 4PX -0.00537 0.00452 -0.00526 -0.00565 0.00777
79 4PY -0.00503 0.00261 0.00042 -0.00526 0.00448
80 4PZ 0.00468 0.00255 0.00203 0.00351 -0.00037
81 5PX -0.00648 0.00501 -0.00619 -0.00394 -0.11420
82 5PY -0.00817 0.00289 0.00321 -0.00619 -0.06593
83 5PZ 0.00617 0.00928 0.00349 0.00604 0.04635
84 6D 0 0.00010 -0.00198 0.00038 0.00066 0.00304
85 6D+1 0.00168 0.00102 0.00088 0.00127 0.00521
86 6D-1 0.00132 0.00059 0.00026 0.00088 0.00301
87 6D+2 -0.00025 0.00065 -0.00133 -0.00029 -0.00341
88 6D-2 -0.00173 0.00113 -0.00029 -0.00166 -0.00591
89 5 H 1S 0.09329 0.04953 -0.06257 0.10838 0.00719
90 2S 0.15020 0.07518 -0.09947 0.17230 -0.21506
91 3S 0.05529 0.03951 -0.05587 0.09677 -0.88823
92 4PX -0.00537 -0.00452 0.00526 -0.00565 -0.00777
93 4PY 0.00503 0.00261 0.00042 0.00526 0.00448
94 4PZ -0.00468 0.00255 0.00203 -0.00351 -0.00037
95 5PX -0.00648 -0.00501 0.00619 -0.00394 0.11420
96 5PY 0.00817 0.00289 0.00321 0.00619 -0.06593
97 5PZ -0.00617 0.00928 0.00349 -0.00604 0.04635
98 6D 0 -0.00010 -0.00198 0.00038 -0.00066 0.00304
99 6D+1 0.00168 -0.00102 -0.00088 0.00127 -0.00521
100 6D-1 -0.00132 0.00059 0.00026 -0.00088 0.00301
101 6D+2 0.00025 0.00065 -0.00133 0.00029 -0.00341
102 6D-2 -0.00173 -0.00113 0.00029 -0.00166 0.00591
103 6 H 1S 0.00000 0.04953 0.12514 0.00000 0.00719
104 2S 0.00000 0.07518 0.19895 0.00000 -0.21506
105 3S 0.00000 0.03951 0.11175 0.00000 -0.88823
106 4PX 0.00334 0.00000 0.00000 -0.00346 0.00000
107 4PY 0.00000 0.00522 0.00868 0.00000 0.00897
108 4PZ 0.00000 -0.00255 0.00405 0.00000 0.00037
109 5PX 0.00767 0.00000 0.00000 -0.00678 0.00000
110 5PY 0.00000 0.00578 0.00751 0.00000 -0.13186
111 5PZ 0.00000 -0.00928 0.00698 0.00000 -0.04635
112 6D 0 0.00000 -0.00198 -0.00076 0.00000 0.00304
113 6D+1 0.00060 0.00000 0.00000 -0.00025 0.00000
114 6D-1 0.00000 -0.00118 0.00178 0.00000 -0.00602
115 6D+2 0.00000 -0.00130 -0.00183 0.00000 0.00683
116 6D-2 0.00131 0.00000 0.00000 -0.00117 0.00000
117 7 H 1S -0.09329 0.04953 -0.06257 0.10838 0.00719
118 2S -0.15020 0.07518 -0.09947 0.17230 -0.21506
119 3S -0.05529 0.03951 -0.05587 0.09677 -0.88823
120 4PX -0.00537 0.00452 -0.00526 0.00565 0.00777
121 4PY 0.00503 -0.00261 -0.00042 -0.00526 -0.00448
122 4PZ -0.00468 -0.00255 -0.00203 0.00351 0.00037
123 5PX -0.00648 0.00501 -0.00619 0.00394 -0.11420
124 5PY 0.00817 -0.00289 -0.00321 -0.00619 0.06593
125 5PZ -0.00617 -0.00928 -0.00349 0.00604 -0.04635
126 6D 0 0.00010 -0.00198 0.00038 -0.00066 0.00304
127 6D+1 -0.00168 -0.00102 -0.00088 0.00127 -0.00521
128 6D-1 0.00132 0.00059 0.00026 -0.00088 0.00301
129 6D+2 -0.00025 0.00065 -0.00133 0.00029 -0.00341
130 6D-2 0.00173 -0.00113 0.00029 -0.00166 0.00591
131 8 H 1S 0.09329 0.04953 -0.06257 -0.10838 0.00719
132 2S 0.15020 0.07518 -0.09947 -0.17230 -0.21506
133 3S 0.05529 0.03951 -0.05587 -0.09677 -0.88823
134 4PX -0.00537 -0.00452 0.00526 0.00565 -0.00777
135 4PY -0.00503 -0.00261 -0.00042 0.00526 -0.00448
136 4PZ 0.00468 -0.00255 -0.00203 -0.00351 0.00037
137 5PX -0.00648 -0.00501 0.00619 0.00394 0.11420
138 5PY -0.00817 -0.00289 -0.00321 0.00619 0.06593
139 5PZ 0.00617 -0.00928 -0.00349 -0.00604 -0.04635
140 6D 0 -0.00010 -0.00198 0.00038 0.00066 0.00304
141 6D+1 -0.00168 0.00102 0.00088 0.00127 0.00521
142 6D-1 -0.00132 0.00059 0.00026 0.00088 0.00301
143 6D+2 0.00025 0.00065 -0.00133 -0.00029 -0.00341
144 6D-2 0.00173 0.00113 -0.00029 -0.00166 -0.00591
11 12 13 14 15
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 0.18150 0.20891 0.20891 0.23680 0.23680
1 1 C 1S -0.05578 0.00000 0.00000 0.00000 0.00000
2 2S 0.17425 0.00000 0.00000 0.00000 0.00000
3 3S 0.01285 0.00000 0.00000 0.00000 0.00000
4 4S 3.61252 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.09862 0.00000 0.08432 0.00000
6 5PY 0.00000 0.00000 -0.09862 0.00000 -0.08432
7 5PZ 0.01937 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.27067 0.00000 0.32907 0.00000
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130 6D-2 -0.00581 -0.00540 -0.00155 0.00753 0.00465
131 8 H 1S -0.00545 -0.00890 0.00514 -0.00080 0.00046
132 2S 0.19038 -0.08927 0.05154 0.31492 -0.18182
133 3S 1.01941 -1.67772 0.96863 1.86066 -1.07425
134 4PX 0.00802 -0.01121 0.01026 0.00435 -0.01022
135 4PY 0.00463 -0.01026 -0.00064 0.01022 0.00744
136 4PZ -0.00435 0.01041 -0.00601 -0.00451 0.00261
137 5PX -0.11225 0.09836 -0.08078 -0.12588 0.09516
138 5PY -0.06480 0.08078 -0.00508 -0.09516 0.01600
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140 6D 0 -0.00388 0.00171 -0.00099 -0.00268 0.00155
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144 6D-2 0.00581 -0.00540 0.00155 0.00753 -0.00465
16 17 18 19 20
(A2U)--V (A1G)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 0.34055 0.38434 0.40313 0.40313 0.41190
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62 2S -0.13108 -0.22427 0.00000 -1.18257 1.59438
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69 5PZ -0.01079 -0.07626 0.00000 0.20753 -0.11874
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75 4 H 1S -0.02017 -0.01532 -0.00304 -0.00176 -0.02944
76 2S -0.13108 -0.22427 1.02413 0.59128 -0.79719
77 3S -0.86376 -0.04538 0.17618 0.10172 -0.33245
78 4PX 0.00745 0.00323 0.02184 0.00484 -0.00791
79 4PY 0.00430 0.00187 0.00484 0.01625 -0.01392
80 4PZ 0.01335 0.01878 0.00035 0.00020 0.00383
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82 5PY -0.02464 0.01475 0.06773 0.02567 -0.11881
83 5PZ -0.01079 -0.07626 -0.17972 -0.10376 0.05937
84 6D 0 0.00128 -0.00010 0.00174 0.00100 0.00259
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90 2S -0.13108 -0.22427 -1.02413 0.59128 -0.79719
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93 4PY 0.00430 0.00187 -0.00484 0.01625 -0.01392
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111 5PZ -0.01079 0.07626 0.00000 -0.20753 -0.11874
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119 3S 0.86376 -0.04538 -0.17618 0.10172 0.33245
120 4PX -0.00745 0.00323 -0.02184 0.00484 0.00791
121 4PY 0.00430 -0.00187 0.00484 -0.01625 -0.01392
122 4PZ 0.01335 -0.01878 0.00035 -0.00020 0.00383
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124 5PY -0.02464 -0.01475 0.06773 -0.02567 -0.11881
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128 6D-1 -0.00256 -0.00087 0.00673 -0.00599 -0.01469
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130 6D-2 0.00130 -0.00978 0.01067 -0.00770 -0.01235
131 8 H 1S 0.02017 -0.01532 -0.00304 -0.00176 0.02944
132 2S 0.13108 -0.22427 1.02413 0.59128 0.79719
133 3S 0.86376 -0.04538 0.17618 0.10172 0.33245
134 4PX 0.00745 -0.00323 -0.02184 -0.00484 -0.00791
135 4PY 0.00430 -0.00187 -0.00484 -0.01625 -0.01392
136 4PZ 0.01335 -0.01878 -0.00035 -0.00020 0.00383
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138 5PY -0.02464 -0.01475 -0.06773 -0.02567 -0.11881
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144 6D-2 -0.00130 0.00978 0.01067 0.00770 0.01235
21 22 23 24 25
(EU)--V (EU)--V (EU)--V (A1G)--V (A2U)--V
Eigenvalues -- 0.41190 0.60183 0.60183 0.62450 0.64752
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66 4PZ 0.00000 0.00000 -0.00893 0.00412 -0.00694
67 5PX 0.04628 -0.04352 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.78649 0.53960 0.09645
69 5PZ 0.00000 0.00000 0.44651 0.12448 0.15107
70 6D 0 0.00000 0.00000 0.00598 0.01475 0.00210
71 6D+1 -0.01439 -0.00954 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 -0.03424 -0.02048 -0.00285
73 6D+2 0.00000 0.00000 0.04180 0.02708 0.01022
74 6D-2 -0.00251 0.00493 0.00000 0.00000 0.00000
75 4 H 1S 0.05099 -0.07294 -0.04211 0.05590 0.02305
76 2S 1.38077 1.14404 0.66051 -0.69870 -0.09700
77 3S 0.57583 1.91045 1.10300 -1.04113 0.14388
78 4PX 0.02306 0.00622 -0.00091 -0.00026 -0.00402
79 4PY 0.00791 -0.00091 0.00727 -0.00015 -0.00232
80 4PZ -0.00663 0.00774 0.00447 0.00412 -0.00694
81 5PX 0.26387 0.57899 0.35940 -0.46731 -0.08353
82 5PY 0.12563 0.35940 0.16399 -0.26980 -0.04823
83 5PZ -0.10283 -0.38669 -0.22325 0.12448 0.15107
84 6D 0 -0.00449 -0.00518 -0.00299 0.01475 0.00210
85 6D+1 -0.01529 -0.02806 -0.01070 0.01773 0.00247
86 6D-1 -0.00052 -0.01070 -0.01571 0.01024 0.00143
87 6D+2 0.01235 0.01596 0.01415 -0.01354 -0.00511
88 6D-2 0.01888 0.03258 0.01596 -0.02345 -0.00885
89 5 H 1S -0.05099 0.07294 -0.04211 0.05590 0.02305
90 2S -1.38077 -1.14404 0.66051 -0.69870 -0.09700
91 3S -0.57583 -1.91045 1.10300 -1.04113 0.14388
92 4PX 0.02306 0.00622 0.00091 0.00026 0.00402
93 4PY -0.00791 0.00091 0.00727 -0.00015 -0.00232
94 4PZ 0.00663 -0.00774 0.00447 0.00412 -0.00694
95 5PX 0.26387 0.57899 -0.35940 0.46731 0.08353
96 5PY -0.12563 -0.35940 0.16399 -0.26980 -0.04823
97 5PZ 0.10283 0.38669 -0.22325 0.12448 0.15107
98 6D 0 0.00449 0.00518 -0.00299 0.01475 0.00210
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100 6D-1 0.00052 0.01070 -0.01571 0.01024 0.00143
101 6D+2 -0.01235 -0.01596 0.01415 -0.01354 -0.00511
102 6D-2 0.01888 0.03258 -0.01596 0.02345 0.00885
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104 2S 0.00000 0.00000 1.32103 -0.69870 0.09700
105 3S 0.00000 0.00000 2.20599 -1.04113 -0.14388
106 4PX 0.00935 0.00779 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00569 -0.00030 0.00464
108 4PZ 0.00000 0.00000 -0.00893 -0.00412 -0.00694
109 5PX 0.04628 -0.04352 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 0.78649 -0.53960 0.09645
111 5PZ 0.00000 0.00000 0.44651 -0.12448 0.15107
112 6D 0 0.00000 0.00000 -0.00598 0.01475 -0.00210
113 6D+1 0.01439 0.00954 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.03424 -0.02048 0.00285
115 6D+2 0.00000 0.00000 -0.04180 0.02708 -0.01022
116 6D-2 0.00251 -0.00493 0.00000 0.00000 0.00000
117 7 H 1S 0.05099 -0.07294 0.04211 0.05590 -0.02305
118 2S 1.38077 1.14404 -0.66051 -0.69870 0.09700
119 3S 0.57583 1.91045 -1.10300 -1.04113 -0.14388
120 4PX 0.02306 0.00622 0.00091 -0.00026 0.00402
121 4PY -0.00791 0.00091 0.00727 0.00015 -0.00232
122 4PZ 0.00663 -0.00774 0.00447 -0.00412 -0.00694
123 5PX 0.26387 0.57899 -0.35940 -0.46731 0.08353
124 5PY -0.12563 -0.35940 0.16399 0.26980 -0.04823
125 5PZ 0.10283 0.38669 -0.22325 -0.12448 0.15107
126 6D 0 -0.00449 -0.00518 0.00299 0.01475 -0.00210
127 6D+1 0.01529 0.02806 -0.01070 -0.01773 0.00247
128 6D-1 -0.00052 -0.01070 0.01571 0.01024 -0.00143
129 6D+2 0.01235 0.01596 -0.01415 -0.01354 0.00511
130 6D-2 -0.01888 -0.03258 0.01596 0.02345 -0.00885
131 8 H 1S -0.05099 0.07294 0.04211 0.05590 -0.02305
132 2S -1.38077 -1.14404 -0.66051 -0.69870 0.09700
133 3S -0.57583 -1.91045 -1.10300 -1.04113 -0.14388
134 4PX 0.02306 0.00622 -0.00091 0.00026 -0.00402
135 4PY 0.00791 -0.00091 0.00727 0.00015 -0.00232
136 4PZ -0.00663 0.00774 0.00447 -0.00412 -0.00694
137 5PX 0.26387 0.57899 0.35940 0.46731 -0.08353
138 5PY 0.12563 0.35940 0.16399 0.26980 -0.04823
139 5PZ -0.10283 -0.38669 -0.22325 -0.12448 0.15107
140 6D 0 0.00449 0.00518 0.00299 0.01475 -0.00210
141 6D+1 0.01529 0.02806 0.01070 0.01773 -0.00247
142 6D-1 0.00052 0.01070 0.01571 0.01024 -0.00143
143 6D+2 -0.01235 -0.01596 -0.01415 -0.01354 0.00511
144 6D-2 -0.01888 -0.03258 -0.01596 -0.02345 0.00885
26 27 28 29 30
(A2U)--V (EG)--V (EG)--V (EU)--V (EU)--V
Eigenvalues -- 0.67063 0.67761 0.67761 0.72403 0.72403
1 1 C 1S 0.08889 0.00000 0.00000 0.00000 0.00000
2 2S -0.17227 0.00000 0.00000 0.00000 0.00000
3 3S -0.10091 0.00000 0.00000 0.00000 0.00000
4 4S 4.45438 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.22057 0.00000 0.00000 0.05749
6 5PY 0.00000 0.00000 -0.22057 0.05749 0.00000
7 5PZ -0.15152 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.21599 0.00000 0.00000 0.12356
9 6PY 0.00000 0.00000 0.21599 0.12356 0.00000
10 6PZ 0.23638 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 2.18768 0.00000 0.00000 -0.26113
12 7PY 0.00000 0.00000 2.18768 -0.26113 0.00000
13 7PZ 1.42427 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.01882 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.01964 0.00000 0.00000 0.00908
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17 8D+2 0.00000 0.00000 -0.02479 0.02274 0.00000
18 8D-2 0.00000 -0.02479 0.00000 0.00000 0.02274
19 9D 0 -0.37520 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.27912 0.00000 0.00000 0.11703
21 9D-1 0.00000 0.00000 0.27912 0.11703 0.00000
22 9D+2 0.00000 0.00000 -0.51303 -0.19812 0.00000
23 9D-2 0.00000 -0.51303 0.00000 0.00000 -0.19812
24 10F 0 -0.03505 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 -0.00393 0.00000 0.00000 -0.01910
26 10F-1 0.00000 0.00000 -0.00393 -0.01910 0.00000
27 10F+2 0.00000 0.00000 -0.03186 -0.00854 0.00000
28 10F-2 0.00000 -0.03186 0.00000 0.00000 -0.00854
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.05957 0.00000 0.00000 0.00000 0.00000
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32 2S 0.17227 0.00000 0.00000 0.00000 0.00000
33 3S 0.10091 0.00000 0.00000 0.00000 0.00000
34 4S -4.45438 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.22057 0.00000 0.00000 0.05749
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37 5PZ -0.15152 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 -0.21599 0.00000 0.00000 0.12356
39 6PY 0.00000 0.00000 -0.21599 0.12356 0.00000
40 6PZ 0.23638 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 -2.18768 0.00000 0.00000 -0.26113
42 7PY 0.00000 0.00000 -2.18768 -0.26113 0.00000
43 7PZ 1.42427 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.01882 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.01964 0.00000 0.00000 -0.00908
46 8D-1 0.00000 0.00000 0.01964 -0.00908 0.00000
47 8D+2 0.00000 0.00000 -0.02479 -0.02274 0.00000
48 8D-2 0.00000 -0.02479 0.00000 0.00000 -0.02274
49 9D 0 0.37520 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.27912 0.00000 0.00000 -0.11703
51 9D-1 0.00000 0.00000 0.27912 -0.11703 0.00000
52 9D+2 0.00000 0.00000 -0.51303 0.19812 0.00000
53 9D-2 0.00000 -0.51303 0.00000 0.00000 0.19812
54 10F 0 -0.03505 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00393 0.00000 0.00000 -0.01910
56 10F-1 0.00000 0.00000 0.00393 -0.01910 0.00000
57 10F+2 0.00000 0.00000 0.03186 -0.00854 0.00000
58 10F-2 0.00000 0.03186 0.00000 0.00000 -0.00854
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.05957 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.05750 0.00000 0.07056 -0.01601 0.00000
62 2S -0.63410 0.00000 -0.58014 -0.24689 0.00000
63 3S -1.35081 0.00000 -1.81445 0.30761 0.00000
64 4PX 0.00000 0.01445 0.00000 0.00000 -0.02699
65 4PY -0.00237 0.00000 -0.00337 0.02163 0.00000
66 4PZ 0.00766 0.00000 0.00080 -0.01825 0.00000
67 5PX 0.00000 -0.19728 0.00000 0.00000 0.44687
68 5PY 0.53979 0.00000 0.58792 -0.18353 0.00000
69 5PZ 0.11605 0.00000 0.22475 0.31367 0.00000
70 6D 0 0.01419 0.00000 0.01179 -0.01476 0.00000
71 6D+1 0.00000 -0.00414 0.00000 0.00000 0.00016
72 6D-1 -0.01680 0.00000 -0.02175 -0.00356 0.00000
73 6D+2 0.02351 0.00000 0.02622 0.00009 0.00000
74 6D-2 0.00000 0.00450 0.00000 0.00000 -0.02360
75 4 H 1S 0.05750 -0.06111 -0.03528 0.00801 0.01387
76 2S -0.63410 0.50242 0.29007 0.12344 0.21381
77 3S -1.35081 1.57136 0.90723 -0.15381 -0.26640
78 4PX 0.00206 0.00108 -0.00772 0.02105 0.00948
79 4PY 0.00119 -0.00772 0.00999 -0.01483 0.02105
80 4PZ 0.00766 -0.00069 -0.00040 0.00912 0.01580
81 5PX -0.46747 0.39162 0.34000 -0.27297 -0.02593
82 5PY -0.26989 0.34000 -0.00098 0.28927 -0.27297
83 5PZ 0.11605 -0.19464 -0.11237 -0.15683 -0.27165
84 6D 0 0.01419 -0.01021 -0.00590 0.00738 0.01279
85 6D+1 0.01455 -0.01734 -0.00762 -0.00161 -0.00263
86 6D-1 0.00840 -0.00762 -0.00854 -0.00077 -0.00161
87 6D+2 -0.01175 0.00940 0.00993 -0.01768 0.01026
88 6D-2 -0.02036 0.02079 0.00940 0.01026 -0.00583
89 5 H 1S 0.05750 0.06111 -0.03528 0.00801 -0.01387
90 2S -0.63410 -0.50242 0.29007 0.12344 -0.21381
91 3S -1.35081 -1.57136 0.90723 -0.15381 0.26640
92 4PX -0.00206 0.00108 0.00772 -0.02105 0.00948
93 4PY 0.00119 0.00772 0.00999 -0.01483 -0.02105
94 4PZ 0.00766 0.00069 -0.00040 0.00912 -0.01580
95 5PX 0.46747 0.39162 -0.34000 0.27297 -0.02593
96 5PY -0.26989 -0.34000 -0.00098 0.28927 0.27297
97 5PZ 0.11605 0.19464 -0.11237 -0.15683 0.27165
98 6D 0 0.01419 0.01021 -0.00590 0.00738 -0.01279
99 6D+1 -0.01455 -0.01734 0.00762 0.00161 -0.00263
100 6D-1 0.00840 0.00762 -0.00854 -0.00077 0.00161
101 6D+2 -0.01175 -0.00940 0.00993 -0.01768 -0.01026
102 6D-2 0.02036 0.02079 -0.00940 -0.01026 -0.00583
103 6 H 1S -0.05750 0.00000 0.07056 0.01601 0.00000
104 2S 0.63410 0.00000 -0.58014 0.24689 0.00000
105 3S 1.35081 0.00000 -1.81445 -0.30761 0.00000
106 4PX 0.00000 -0.01445 0.00000 0.00000 -0.02699
107 4PY -0.00237 0.00000 0.00337 0.02163 0.00000
108 4PZ 0.00766 0.00000 -0.00080 -0.01825 0.00000
109 5PX 0.00000 0.19728 0.00000 0.00000 0.44687
110 5PY 0.53979 0.00000 -0.58792 -0.18353 0.00000
111 5PZ 0.11605 0.00000 -0.22475 0.31367 0.00000
112 6D 0 -0.01419 0.00000 0.01179 0.01476 0.00000
113 6D+1 0.00000 -0.00414 0.00000 0.00000 -0.00016
114 6D-1 0.01680 0.00000 -0.02175 0.00356 0.00000
115 6D+2 -0.02351 0.00000 0.02622 -0.00009 0.00000
116 6D-2 0.00000 0.00450 0.00000 0.00000 0.02360
117 7 H 1S -0.05750 0.06111 -0.03528 -0.00801 0.01387
118 2S 0.63410 -0.50242 0.29007 -0.12344 0.21381
119 3S 1.35081 -1.57136 0.90723 0.15381 -0.26640
120 4PX -0.00206 -0.00108 -0.00772 -0.02105 0.00948
121 4PY 0.00119 -0.00772 -0.00999 -0.01483 -0.02105
122 4PZ 0.00766 -0.00069 0.00040 0.00912 -0.01580
123 5PX 0.46747 -0.39162 0.34000 0.27297 -0.02593
124 5PY -0.26989 0.34000 0.00098 0.28927 0.27297
125 5PZ 0.11605 -0.19464 0.11237 -0.15683 0.27165
126 6D 0 -0.01419 0.01021 -0.00590 -0.00738 0.01279
127 6D+1 0.01455 -0.01734 0.00762 -0.00161 0.00263
128 6D-1 -0.00840 0.00762 -0.00854 0.00077 -0.00161
129 6D+2 0.01175 -0.00940 0.00993 0.01768 0.01026
130 6D-2 -0.02036 0.02079 -0.00940 0.01026 0.00583
131 8 H 1S -0.05750 -0.06111 -0.03528 -0.00801 -0.01387
132 2S 0.63410 0.50242 0.29007 -0.12344 -0.21381
133 3S 1.35081 1.57136 0.90723 0.15381 0.26640
134 4PX 0.00206 -0.00108 0.00772 0.02105 0.00948
135 4PY 0.00119 0.00772 -0.00999 -0.01483 0.02105
136 4PZ 0.00766 0.00069 0.00040 0.00912 0.01580
137 5PX -0.46747 -0.39162 -0.34000 -0.27297 -0.02593
138 5PY -0.26989 -0.34000 0.00098 0.28927 -0.27297
139 5PZ 0.11605 0.19464 0.11237 -0.15683 -0.27165
140 6D 0 -0.01419 -0.01021 -0.00590 -0.00738 -0.01279
141 6D+1 -0.01455 -0.01734 -0.00762 0.00161 0.00263
142 6D-1 -0.00840 -0.00762 -0.00854 0.00077 0.00161
143 6D+2 0.01175 0.00940 0.00993 0.01768 -0.01026
144 6D-2 0.02036 0.02079 0.00940 -0.01026 0.00583
31 32 33 34 35
(A1G)--V (A2U)--V (EG)--V (EG)--V (A1U)--V
Eigenvalues -- 0.80857 0.82405 0.96165 0.96165 1.04750
1 1 C 1S -0.00412 -0.02220 0.00000 0.00000 0.00000
2 2S -0.09466 -0.01733 0.00000 0.00000 0.00000
3 3S -0.10810 -0.18818 0.00000 0.00000 0.00000
4 4S 3.45657 10.16839 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.04216 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.04216 0.00000
7 5PZ 0.07323 -0.02662 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.33244 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.33244 0.00000
10 6PZ 0.66316 0.32863 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.56026 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.56026 0.00000
13 7PZ 0.48117 -2.56664 0.00000 0.00000 0.00000
14 8D 0 -0.02033 -0.01473 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.02179 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.02179 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.00063 0.00000
18 8D-2 0.00000 0.00000 -0.00063 0.00000 0.00000
19 9D 0 -0.16582 -0.34469 0.00000 0.00000 0.00000
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22 9D+2 0.00000 0.00000 0.00000 -0.48535 0.00000
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24 10F 0 -0.05174 -0.07346 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00049 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00049 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.04912 0.00000
28 10F-2 0.00000 0.00000 -0.04912 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.05136
30 10F-3 -0.06569 -0.11650 0.00000 0.00000 0.00000
31 2 C 1S -0.00412 0.02220 0.00000 0.00000 0.00000
32 2S -0.09466 0.01733 0.00000 0.00000 0.00000
33 3S -0.10810 0.18818 0.00000 0.00000 0.00000
34 4S 3.45657 -10.16839 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 -0.04216 0.00000 0.00000
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37 5PZ -0.07323 -0.02662 0.00000 0.00000 0.00000
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39 6PY 0.00000 0.00000 0.00000 -0.33244 0.00000
40 6PZ -0.66316 0.32863 0.00000 0.00000 0.00000
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42 7PY 0.00000 0.00000 0.00000 -1.56026 0.00000
43 7PZ -0.48117 -2.56664 0.00000 0.00000 0.00000
44 8D 0 -0.02033 0.01473 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 -0.02179 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00000 -0.00063 0.00000
48 8D-2 0.00000 0.00000 -0.00063 0.00000 0.00000
49 9D 0 -0.16582 0.34469 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.50992 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.50992 0.00000
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53 9D-2 0.00000 0.00000 -0.48535 0.00000 0.00000
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60 10F-3 0.06569 -0.11650 0.00000 0.00000 0.00000
61 3 H 1S -0.03662 -0.00910 0.00000 -0.02587 0.00000
62 2S -1.25875 -1.86476 0.00000 -1.28989 0.00000
63 3S -0.41538 -0.24116 0.00000 -0.35458 0.00000
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66 4PZ 0.01620 0.00358 0.00000 0.04354 0.00000
67 5PX 0.00000 0.00000 -0.08325 0.00000 0.55776
68 5PY 0.17533 0.27592 0.00000 0.41330 0.00000
69 5PZ 0.00023 0.31132 0.00000 -0.55152 0.00000
70 6D 0 0.01282 0.00445 0.00000 0.01917 0.00000
71 6D+1 0.00000 0.00000 -0.01378 0.00000 -0.01556
72 6D-1 -0.01906 -0.02988 0.00000 0.00610 0.00000
73 6D+2 0.02362 0.02655 0.00000 0.01850 0.00000
74 6D-2 0.00000 0.00000 0.00074 0.00000 -0.00721
75 4 H 1S -0.03662 -0.00910 0.02240 0.01293 0.00000
76 2S -1.25875 -1.86476 1.11707 0.64494 0.00000
77 3S -0.41538 -0.24116 0.30707 0.17729 0.00000
78 4PX -0.02071 -0.03243 0.00848 -0.00184 0.02105
79 4PY -0.01196 -0.01872 -0.00184 0.01060 -0.03646
80 4PZ 0.01620 0.00358 -0.03771 -0.02177 0.00000
81 5PX -0.15184 -0.23896 0.28916 0.21501 -0.27888
82 5PY -0.08767 -0.13796 0.21501 0.04089 0.48303
83 5PZ 0.00023 0.31132 0.47763 0.27576 0.00000
84 6D 0 0.01282 0.00445 -0.01660 -0.00958 0.00000
85 6D+1 0.01651 0.02587 0.00113 0.00861 0.00778
86 6D-1 0.00953 0.01494 0.00861 -0.00881 -0.01347
87 6D+2 -0.01181 -0.01328 0.00769 0.00518 -0.00624
88 6D-2 -0.02046 -0.02300 0.01406 0.00769 0.00360
89 5 H 1S -0.03662 -0.00910 -0.02240 0.01293 0.00000
90 2S -1.25875 -1.86476 -1.11707 0.64494 0.00000
91 3S -0.41538 -0.24116 -0.30707 0.17729 0.00000
92 4PX 0.02071 0.03243 0.00848 0.00184 0.02105
93 4PY -0.01196 -0.01872 0.00184 0.01060 0.03646
94 4PZ 0.01620 0.00358 0.03771 -0.02177 0.00000
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96 5PY -0.08767 -0.13796 -0.21501 0.04089 -0.48303
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100 6D-1 0.00953 0.01494 -0.00861 -0.00881 0.01347
101 6D+2 -0.01181 -0.01328 -0.00769 0.00518 0.00624
102 6D-2 0.02046 0.02300 0.01406 -0.00769 0.00360
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104 2S -1.25875 1.86476 0.00000 -1.28989 0.00000
105 3S -0.41538 0.24116 0.00000 -0.35458 0.00000
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107 4PY -0.02392 0.03745 0.00000 -0.00742 0.00000
108 4PZ -0.01620 0.00358 0.00000 -0.04354 0.00000
109 5PX 0.00000 0.00000 0.08325 0.00000 0.55776
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111 5PZ -0.00023 0.31132 0.00000 0.55152 0.00000
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114 6D-1 -0.01906 0.02988 0.00000 0.00610 0.00000
115 6D+2 0.02362 -0.02655 0.00000 0.01850 0.00000
116 6D-2 0.00000 0.00000 0.00074 0.00000 0.00721
117 7 H 1S -0.03662 0.00910 -0.02240 0.01293 0.00000
118 2S -1.25875 1.86476 -1.11707 0.64494 0.00000
119 3S -0.41538 0.24116 -0.30707 0.17729 0.00000
120 4PX -0.02071 0.03243 -0.00848 -0.00184 0.02105
121 4PY 0.01196 -0.01872 -0.00184 -0.01060 0.03646
122 4PZ -0.01620 0.00358 -0.03771 0.02177 0.00000
123 5PX -0.15184 0.23896 -0.28916 0.21501 -0.27888
124 5PY 0.08767 -0.13796 0.21501 -0.04089 -0.48303
125 5PZ -0.00023 0.31132 0.47763 -0.27576 0.00000
126 6D 0 0.01282 -0.00445 0.01660 -0.00958 0.00000
127 6D+1 -0.01651 0.02587 0.00113 -0.00861 -0.00778
128 6D-1 0.00953 -0.01494 -0.00861 -0.00881 -0.01347
129 6D+2 -0.01181 0.01328 -0.00769 0.00518 -0.00624
130 6D-2 0.02046 -0.02300 0.01406 -0.00769 -0.00360
131 8 H 1S -0.03662 0.00910 0.02240 0.01293 0.00000
132 2S -1.25875 1.86476 1.11707 0.64494 0.00000
133 3S -0.41538 0.24116 0.30707 0.17729 0.00000
134 4PX 0.02071 -0.03243 -0.00848 0.00184 0.02105
135 4PY 0.01196 -0.01872 0.00184 -0.01060 -0.03646
136 4PZ -0.01620 0.00358 0.03771 0.02177 0.00000
137 5PX 0.15184 -0.23896 -0.28916 -0.21501 -0.27888
138 5PY 0.08767 -0.13796 -0.21501 -0.04089 0.48303
139 5PZ -0.00023 0.31132 -0.47763 -0.27576 0.00000
140 6D 0 0.01282 -0.00445 -0.01660 -0.00958 0.00000
141 6D+1 0.01651 -0.02587 0.00113 0.00861 -0.00778
142 6D-1 0.00953 -0.01494 0.00861 -0.00881 0.01347
143 6D+2 -0.01181 0.01328 0.00769 0.00518 0.00624
144 6D-2 -0.02046 0.02300 0.01406 0.00769 -0.00360
36 37 38 39 40
(A2G)--V (EG)--V (EG)--V (A1G)--V (EU)--V
Eigenvalues -- 1.11703 1.14341 1.14341 1.23814 1.25868
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040 0.00000
2 2S 0.00000 0.00000 0.00000 0.13140 0.00000
3 3S 0.00000 0.00000 0.00000 0.04442 0.00000
4 4S 0.00000 0.00000 0.00000 -0.86220 0.00000
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6 5PY 0.00000 0.00000 -0.08848 0.00000 -0.10306
7 5PZ 0.00000 0.00000 0.00000 0.10364 0.00000
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9 6PY 0.00000 0.00000 -0.58002 0.00000 -1.52027
10 6PZ 0.00000 0.00000 0.00000 -0.82448 0.00000
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12 7PY 0.00000 0.00000 -1.53690 0.00000 -1.51454
13 7PZ 0.00000 0.00000 0.00000 1.11097 0.00000
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18 8D-2 0.00000 -0.00312 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 -0.35299 0.00000 -1.05416
22 9D+2 0.00000 0.00000 0.87049 0.00000 1.32242
23 9D-2 0.00000 -0.87049 0.00000 0.00000 0.00000
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25 10F+1 0.00000 -0.04220 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.04220 0.00000 0.00579
27 10F+2 0.00000 0.00000 0.04351 0.00000 0.09269
28 10F-2 0.00000 -0.04351 0.00000 0.00000 0.00000
29 10F+3 0.06125 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00436 0.00000
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32 2S 0.00000 0.00000 0.00000 0.13140 0.00000
33 3S 0.00000 0.00000 0.00000 0.04442 0.00000
34 4S 0.00000 0.00000 0.00000 -0.86220 0.00000
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36 5PY 0.00000 0.00000 0.08848 0.00000 -0.10306
37 5PZ 0.00000 0.00000 0.00000 -0.10364 0.00000
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43 7PZ 0.00000 0.00000 0.00000 -1.11097 0.00000
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45 8D+1 0.00000 0.00371 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 0.00312 0.00000 -0.02619
48 8D-2 0.00000 -0.00312 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -0.83272 0.00000
50 9D+1 0.00000 0.35299 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.35299 0.00000 1.05416
52 9D+2 0.00000 0.00000 0.87049 0.00000 -1.32242
53 9D-2 0.00000 -0.87049 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.04187 0.00000
55 10F+1 0.00000 0.04220 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.04220 0.00000 0.00579
57 10F+2 0.00000 0.00000 -0.04351 0.00000 0.09269
58 10F-2 0.00000 0.04351 0.00000 0.00000 0.00000
59 10F+3 -0.06125 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 -0.00436 0.00000
61 3 H 1S 0.00000 0.00000 -0.02331 0.03726 -0.11017
62 2S 0.00000 0.00000 1.55433 0.20017 2.81901
63 3S 0.00000 0.00000 0.11391 0.16242 0.42102
64 4PX -0.03584 0.02256 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 -0.05653 0.00329 -0.05727
66 4PZ 0.00000 0.00000 0.01208 0.02585 -0.02161
67 5PX 0.56917 -0.21498 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.18262 -0.30758 -0.45512
69 5PZ 0.00000 0.00000 -0.36560 -0.32802 -0.18957
70 6D 0 0.00000 0.00000 -0.00561 -0.02985 -0.01384
71 6D+1 -0.01178 0.00327 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.01414 0.00378 0.02371
73 6D+2 0.00000 0.00000 -0.00528 -0.03143 -0.04547
74 6D-2 -0.00764 -0.02250 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 -0.02019 0.01165 0.03726 0.05508
76 2S 0.00000 1.34609 -0.77716 0.20017 -1.40950
77 3S 0.00000 0.09865 -0.05695 0.16242 -0.21051
78 4PX 0.01792 0.04804 -0.01471 -0.00285 -0.01347
79 4PY -0.03104 0.01471 -0.03105 -0.00164 -0.03394
80 4PZ 0.00000 0.01046 -0.00604 0.02585 0.01080
81 5PX -0.28458 -0.19071 -0.01402 0.26637 -0.32623
82 5PY 0.49291 0.01402 0.20689 0.15379 0.10992
83 5PZ 0.00000 -0.31662 0.18280 -0.32802 0.09478
84 6D 0 0.00000 -0.00486 0.00280 -0.02985 0.00692
85 6D+1 0.00589 -0.00979 0.00754 -0.00327 0.00291
86 6D-1 -0.01020 -0.00754 0.00108 -0.00189 0.01867
87 6D+2 -0.00661 0.01203 0.01556 0.01572 -0.00411
88 6D-2 0.00382 -0.00166 -0.01203 0.02722 -0.02388
89 5 H 1S 0.00000 0.02019 0.01165 0.03726 0.05508
90 2S 0.00000 -1.34609 -0.77716 0.20017 -1.40950
91 3S 0.00000 -0.09865 -0.05695 0.16242 -0.21051
92 4PX 0.01792 0.04804 0.01471 0.00285 0.01347
93 4PY 0.03104 -0.01471 -0.03105 -0.00164 -0.03394
94 4PZ 0.00000 -0.01046 -0.00604 0.02585 0.01080
95 5PX -0.28458 -0.19071 0.01402 -0.26637 0.32623
96 5PY -0.49291 -0.01402 0.20689 0.15379 0.10992
97 5PZ 0.00000 0.31662 0.18280 -0.32802 0.09478
98 6D 0 0.00000 0.00486 0.00280 -0.02985 0.00692
99 6D+1 0.00589 -0.00979 -0.00754 0.00327 -0.00291
100 6D-1 0.01020 0.00754 0.00108 -0.00189 0.01867
101 6D+2 0.00661 -0.01203 0.01556 0.01572 -0.00411
102 6D-2 0.00382 -0.00166 0.01203 -0.02722 0.02388
103 6 H 1S 0.00000 0.00000 -0.02331 0.03726 0.11017
104 2S 0.00000 0.00000 1.55433 0.20017 -2.81901
105 3S 0.00000 0.00000 0.11391 0.16242 -0.42102
106 4PX 0.03584 -0.02256 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.05653 -0.00329 -0.05727
108 4PZ 0.00000 0.00000 -0.01208 -0.02585 -0.02161
109 5PX -0.56917 0.21498 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 -0.18262 0.30758 -0.45512
111 5PZ 0.00000 0.00000 0.36560 0.32802 -0.18957
112 6D 0 0.00000 0.00000 -0.00561 -0.02985 0.01384
113 6D+1 -0.01178 0.00327 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.01414 0.00378 -0.02371
115 6D+2 0.00000 0.00000 -0.00528 -0.03143 0.04547
116 6D-2 -0.00764 -0.02250 0.00000 0.00000 0.00000
117 7 H 1S 0.00000 0.02019 0.01165 0.03726 -0.05508
118 2S 0.00000 -1.34609 -0.77716 0.20017 1.40950
119 3S 0.00000 -0.09865 -0.05695 0.16242 0.21051
120 4PX -0.01792 -0.04804 -0.01471 -0.00285 0.01347
121 4PY -0.03104 0.01471 0.03105 0.00164 -0.03394
122 4PZ 0.00000 0.01046 0.00604 -0.02585 0.01080
123 5PX 0.28458 0.19071 -0.01402 0.26637 0.32623
124 5PY 0.49291 0.01402 -0.20689 -0.15379 0.10992
125 5PZ 0.00000 -0.31662 -0.18280 0.32802 0.09478
126 6D 0 0.00000 0.00486 0.00280 -0.02985 -0.00692
127 6D+1 0.00589 -0.00979 -0.00754 0.00327 0.00291
128 6D-1 0.01020 0.00754 0.00108 -0.00189 -0.01867
129 6D+2 0.00661 -0.01203 0.01556 0.01572 0.00411
130 6D-2 0.00382 -0.00166 0.01203 -0.02722 -0.02388
131 8 H 1S 0.00000 -0.02019 0.01165 0.03726 -0.05508
132 2S 0.00000 1.34609 -0.77716 0.20017 1.40950
133 3S 0.00000 0.09865 -0.05695 0.16242 0.21051
134 4PX -0.01792 -0.04804 0.01471 0.00285 -0.01347
135 4PY 0.03104 -0.01471 0.03105 0.00164 -0.03394
136 4PZ 0.00000 -0.01046 0.00604 -0.02585 0.01080
137 5PX 0.28458 0.19071 0.01402 -0.26637 -0.32623
138 5PY -0.49291 -0.01402 -0.20689 -0.15379 0.10992
139 5PZ 0.00000 0.31662 -0.18280 0.32802 0.09478
140 6D 0 0.00000 -0.00486 0.00280 -0.02985 -0.00692
141 6D+1 0.00589 -0.00979 0.00754 -0.00327 -0.00291
142 6D-1 -0.01020 -0.00754 0.00108 -0.00189 -0.01867
143 6D+2 -0.00661 0.01203 0.01556 0.01572 0.00411
144 6D-2 0.00382 -0.00166 -0.01203 0.02722 0.02388
41 42 43 44 45
(EU)--V (EG)--V (EG)--V (A2U)--V (A2U)--V
Eigenvalues -- 1.25868 1.28992 1.28992 1.29692 1.36242
1 1 C 1S 0.00000 0.00000 0.00000 0.01945 -0.04451
2 2S 0.00000 0.00000 0.00000 -0.11886 0.08803
3 3S 0.00000 0.00000 0.00000 -0.09965 -0.04421
4 4S 0.00000 0.00000 0.00000 2.19995 3.93127
5 5PX 0.10306 0.12863 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.12863 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.16301 -0.17519
8 6PX 1.52027 0.56713 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.56713 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.36662 -2.17304
11 7PX 1.51454 1.89019 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 1.89019 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.94703 -2.75652
14 8D 0 0.00000 0.00000 0.00000 -0.00237 -0.02181
15 8D+1 0.01636 0.03789 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.03789 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.02793 0.00000 0.00000
18 8D-2 -0.02619 -0.02793 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.58192 2.26993
20 9D+1 1.05416 -0.79466 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.79466 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.49539 0.00000 0.00000
23 9D-2 -1.32242 0.49539 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.07798 -0.07617
25 10F+1 -0.00579 0.00794 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00794 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.04784 0.00000 0.00000
28 10F-2 -0.09269 0.04784 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00744 0.09349
31 2 C 1S 0.00000 0.00000 0.00000 -0.01945 0.04451
32 2S 0.00000 0.00000 0.00000 0.11886 -0.08803
33 3S 0.00000 0.00000 0.00000 0.09965 0.04421
34 4S 0.00000 0.00000 0.00000 -2.19995 -3.93127
35 5PX 0.10306 -0.12863 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.12863 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.16301 -0.17519
38 6PX 1.52027 -0.56713 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -0.56713 0.00000 0.00000
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43 7PZ 0.00000 0.00000 0.00000 0.94703 -2.75652
44 8D 0 0.00000 0.00000 0.00000 0.00237 0.02181
45 8D+1 -0.01636 0.03789 0.00000 0.00000 0.00000
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47 8D+2 0.00000 0.00000 -0.02793 0.00000 0.00000
48 8D-2 0.02619 -0.02793 0.00000 0.00000 0.00000
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50 9D+1 -1.05416 -0.79466 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.79466 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.49539 0.00000 0.00000
53 9D-2 1.32242 0.49539 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.07798 -0.07617
55 10F+1 -0.00579 -0.00794 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.00794 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.04784 0.00000 0.00000
58 10F-2 -0.09269 -0.04784 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00744 0.09349
61 3 H 1S 0.00000 0.00000 0.03281 -0.00614 -0.05428
62 2S 0.00000 0.00000 -0.15268 -0.52314 0.74446
63 3S 0.00000 0.00000 -0.79381 -0.39525 0.26311
64 4PX 0.02616 0.05145 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 -0.03396 -0.00997 -0.02149
66 4PZ 0.00000 0.00000 -0.02492 0.04620 -0.01011
67 5PX -0.29827 -0.86757 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.13028 0.30254 -0.21071
69 5PZ 0.00000 0.00000 0.22967 -0.69350 -0.30465
70 6D 0 0.00000 0.00000 -0.01684 0.01773 0.01410
71 6D+1 -0.01699 -0.00274 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 -0.01750 0.00622 0.03777
73 6D+2 0.00000 0.00000 0.00778 0.01727 -0.00482
74 6D-2 -0.00968 0.03112 0.00000 0.00000 0.00000
75 4 H 1S -0.09541 -0.02841 -0.01640 -0.00614 -0.05428
76 2S 2.44133 0.13222 0.07634 -0.52314 0.74446
77 3S 0.36461 0.68746 0.39691 -0.39525 0.26311
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79 4PY 0.01347 -0.03698 0.03010 0.00498 0.01075
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46 47 48 49 50
(EU)--V (EU)--V (A1G)--V (EU)--V (EU)--V
Eigenvalues -- 1.36434 1.36434 1.45187 1.49848 1.49848
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51 52 53 54 55
(EU)--V (EU)--V (EG)--V (EG)--V (A2U)--V
Eigenvalues -- 1.58543 1.58543 1.60112 1.60112 1.76933
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97 5PZ -0.27884 0.16099 0.54900 0.95089 0.27934
98 6D 0 0.01764 -0.01018 0.01525 0.02641 0.00065
99 6D+1 0.02235 -0.00263 -0.03007 -0.06147 0.01166
100 6D-1 -0.00263 0.01931 0.02675 0.03007 -0.00673
101 6D+2 0.02096 0.04672 -0.01055 -0.04195 0.01070
102 6D-2 0.02252 0.02096 0.04195 0.05898 -0.01853
103 6 H 1S 0.00000 0.06942 0.03535 0.00000 0.10157
104 2S 0.00000 -0.43506 3.26460 0.00000 1.01602
105 3S 0.00000 0.55096 0.73761 0.00000 0.79898
106 4PX 0.08052 0.00000 0.00000 0.02242 0.00000
107 4PY 0.00000 -0.06488 -0.03146 0.00000 -0.10079
108 4PZ 0.00000 0.01078 -0.03632 0.00000 -0.02582
109 5PX -1.22243 0.00000 0.00000 -0.51290 0.00000
110 5PY 0.00000 0.30438 2.01236 0.00000 0.94256
111 5PZ 0.00000 -0.32198 1.09799 0.00000 0.27934
112 6D 0 0.00000 -0.02037 -0.03050 0.00000 -0.00065
113 6D+1 -0.01780 0.00000 0.00000 -0.00939 0.00000
114 6D-1 0.00000 -0.02387 0.07883 0.00000 -0.01346
115 6D+2 0.00000 -0.01041 -0.08320 0.00000 0.02140
116 6D-2 -0.05883 0.00000 0.00000 -0.01367 0.00000
117 7 H 1S 0.06012 -0.03471 -0.01768 -0.03061 0.10157
118 2S -0.37677 0.21753 -1.63230 -2.82722 1.01602
119 3S 0.47714 -0.27548 -0.36881 -0.63879 0.79898
120 4PX -0.02853 0.06296 0.00392 0.02920 -0.08729
121 4PY 0.06296 0.04417 -0.02468 -0.00392 0.05040
122 4PZ 0.00934 -0.00539 0.01816 0.03145 -0.02582
123 5PX -0.07732 -0.66113 -0.64929 -1.63749 0.81628
124 5PY -0.66113 -0.84073 0.88776 0.64929 -0.47128
125 5PZ -0.27884 0.16099 -0.54900 -0.95089 0.27934
126 6D 0 -0.01764 0.01018 0.01525 0.02641 -0.00065
127 6D+1 -0.02235 0.00263 -0.03007 -0.06147 -0.01166
128 6D-1 0.00263 -0.01931 0.02675 0.03007 0.00673
129 6D+2 -0.02096 -0.04672 -0.01055 -0.04195 -0.01070
130 6D-2 -0.02252 -0.02096 0.04195 0.05898 0.01853
131 8 H 1S -0.06012 -0.03471 -0.01768 0.03061 0.10157
132 2S 0.37677 0.21753 -1.63230 2.82722 1.01602
133 3S -0.47714 -0.27548 -0.36881 0.63879 0.79898
134 4PX -0.02853 -0.06296 -0.00392 0.02920 0.08729
135 4PY -0.06296 0.04417 -0.02468 0.00392 0.05040
136 4PZ -0.00934 -0.00539 0.01816 -0.03145 -0.02582
137 5PX -0.07732 0.66113 0.64929 -1.63749 -0.81628
138 5PY 0.66113 -0.84073 0.88776 -0.64929 -0.47128
139 5PZ 0.27884 0.16099 -0.54900 0.95089 0.27934
140 6D 0 0.01764 0.01018 0.01525 -0.02641 -0.00065
141 6D+1 -0.02235 -0.00263 0.03007 -0.06147 0.01166
142 6D-1 -0.00263 -0.01931 0.02675 -0.03007 0.00673
143 6D+2 0.02096 -0.04672 -0.01055 0.04195 -0.01070
144 6D-2 -0.02252 0.02096 -0.04195 0.05898 -0.01853
56 57 58 59 60
(EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 1.76951 1.76951 1.83535 2.46743 2.46743
1 1 C 1S 0.00000 0.00000 -0.04255 0.00000 0.00000
2 2S 0.00000 0.00000 1.08590 0.00000 0.00000
3 3S 0.00000 0.00000 0.56406 0.00000 0.00000
4 4S 0.00000 0.00000 2.21905 0.00000 0.00000
5 5PX 0.00000 0.01694 0.00000 -0.02732 0.00000
6 5PY 0.01694 0.00000 0.00000 0.00000 0.02732
7 5PZ 0.00000 0.00000 0.24962 0.00000 0.00000
8 6PX 0.00000 1.54496 0.00000 1.76436 0.00000
9 6PY 1.54496 0.00000 0.00000 0.00000 -1.76436
10 6PZ 0.00000 0.00000 0.21303 0.00000 0.00000
11 7PX 0.00000 1.31944 0.00000 0.76974 0.00000
12 7PY 1.31944 0.00000 0.00000 0.00000 -0.76974
13 7PZ 0.00000 0.00000 0.32180 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.06818 0.00000 0.00000
15 8D+1 0.00000 -0.04256 0.00000 0.17892 0.00000
16 8D-1 -0.04256 0.00000 0.00000 0.00000 -0.17892
17 8D+2 0.01237 0.00000 0.00000 0.00000 0.20991
18 8D-2 0.00000 0.01237 0.00000 -0.20991 0.00000
19 9D 0 0.00000 0.00000 -0.65369 0.00000 0.00000
20 9D+1 0.00000 3.08872 0.00000 0.85657 0.00000
21 9D-1 3.08872 0.00000 0.00000 0.00000 -0.85657
22 9D+2 0.06975 0.00000 0.00000 0.00000 0.58719
23 9D-2 0.00000 0.06975 0.00000 -0.58719 0.00000
24 10F 0 0.00000 0.00000 0.04126 0.00000 0.00000
25 10F+1 0.00000 -0.00397 0.00000 -0.00747 0.00000
26 10F-1 -0.00397 0.00000 0.00000 0.00000 0.00747
27 10F+2 -0.06132 0.00000 0.00000 0.00000 0.37372
28 10F-2 0.00000 -0.06132 0.00000 -0.37372 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.08840 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.04255 0.00000 0.00000
32 2S 0.00000 0.00000 1.08590 0.00000 0.00000
33 3S 0.00000 0.00000 0.56406 0.00000 0.00000
34 4S 0.00000 0.00000 2.21905 0.00000 0.00000
35 5PX 0.00000 -0.01694 0.00000 0.02732 0.00000
36 5PY -0.01694 0.00000 0.00000 0.00000 -0.02732
37 5PZ 0.00000 0.00000 -0.24962 0.00000 0.00000
38 6PX 0.00000 -1.54496 0.00000 -1.76436 0.00000
39 6PY -1.54496 0.00000 0.00000 0.00000 1.76436
40 6PZ 0.00000 0.00000 -0.21303 0.00000 0.00000
41 7PX 0.00000 -1.31944 0.00000 -0.76974 0.00000
42 7PY -1.31944 0.00000 0.00000 0.00000 0.76974
43 7PZ 0.00000 0.00000 -0.32180 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.06818 0.00000 0.00000
45 8D+1 0.00000 -0.04256 0.00000 0.17892 0.00000
46 8D-1 -0.04256 0.00000 0.00000 0.00000 -0.17892
47 8D+2 0.01237 0.00000 0.00000 0.00000 0.20991
48 8D-2 0.00000 0.01237 0.00000 -0.20991 0.00000
49 9D 0 0.00000 0.00000 -0.65369 0.00000 0.00000
50 9D+1 0.00000 3.08872 0.00000 0.85657 0.00000
51 9D-1 3.08872 0.00000 0.00000 0.00000 -0.85657
52 9D+2 0.06975 0.00000 0.00000 0.00000 0.58719
53 9D-2 0.00000 0.06975 0.00000 -0.58719 0.00000
54 10F 0 0.00000 0.00000 -0.04126 0.00000 0.00000
55 10F+1 0.00000 0.00397 0.00000 0.00747 0.00000
56 10F-1 0.00397 0.00000 0.00000 0.00000 -0.00747
57 10F+2 0.06132 0.00000 0.00000 0.00000 -0.37372
58 10F-2 0.00000 0.06132 0.00000 0.37372 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 -0.08840 0.00000 0.00000
61 3 H 1S -0.08565 0.00000 -0.14732 0.00000 -0.67964
62 2S -2.66033 0.00000 -0.80269 0.00000 3.12245
63 3S -0.76771 0.00000 -0.48369 0.00000 -0.14486
64 4PX 0.00000 0.06114 0.00000 -0.03104 0.00000
65 4PY -0.01510 0.00000 -0.09304 0.00000 -0.02483
66 4PZ 0.06031 0.00000 -0.04465 0.00000 -0.02684
67 5PX 0.00000 -0.99906 0.00000 0.00772 0.00000
68 5PY 1.57293 0.00000 0.64419 0.00000 -1.20507
69 5PZ -0.42017 0.00000 0.48832 0.00000 -0.20197
70 6D 0 0.06148 0.00000 -0.02401 0.00000 -0.00110
71 6D+1 0.00000 0.01070 0.00000 -0.01321 0.00000
72 6D-1 0.00739 0.00000 0.01775 0.00000 0.05364
73 6D+2 0.05613 0.00000 -0.02633 0.00000 -0.07503
74 6D-2 0.00000 0.03059 0.00000 0.03558 0.00000
75 4 H 1S 0.04283 0.07418 -0.14732 -0.58858 0.33982
76 2S 1.33016 2.30391 -0.80269 2.70412 -1.56122
77 3S 0.38386 0.66486 -0.48369 -0.12545 0.07243
78 4PX -0.03301 0.00396 0.08058 0.01086 -0.02419
79 4PY 0.04208 -0.03301 0.04652 0.02419 0.01707
80 4PZ -0.03015 -0.05223 -0.04465 -0.02325 0.01342
81 5PX 1.11370 0.92993 -0.55789 0.90573 -0.51847
82 5PY -0.35606 1.11370 -0.32210 0.51847 -0.30706
83 5PZ 0.21008 0.36387 0.48832 -0.17491 0.10098
84 6D 0 -0.03074 -0.05324 -0.02401 -0.00096 0.00055
85 6D+1 -0.00143 0.00821 -0.01537 -0.04353 0.01750
86 6D-1 0.00987 -0.00143 -0.00887 -0.01750 0.02332
87 6D+2 0.03698 0.01106 0.01317 0.01708 -0.04545
88 6D-2 0.01106 0.04975 0.02281 0.06517 -0.01708
89 5 H 1S 0.04283 -0.07418 -0.14732 0.58858 0.33982
90 2S 1.33016 -2.30391 -0.80269 -2.70412 -1.56122
91 3S 0.38386 -0.66486 -0.48369 0.12545 0.07243
92 4PX 0.03301 0.00396 -0.08058 0.01086 0.02419
93 4PY 0.04208 0.03301 0.04652 -0.02419 0.01707
94 4PZ -0.03015 0.05223 -0.04465 0.02325 0.01342
95 5PX -1.11370 0.92993 0.55789 0.90573 0.51847
96 5PY -0.35606 -1.11370 -0.32210 -0.51847 -0.30706
97 5PZ 0.21008 -0.36387 0.48832 0.17491 0.10098
98 6D 0 -0.03074 0.05324 -0.02401 0.00096 0.00055
99 6D+1 0.00143 0.00821 0.01537 -0.04353 -0.01750
100 6D-1 0.00987 0.00143 -0.00887 0.01750 0.02332
101 6D+2 0.03698 -0.01106 0.01317 -0.01708 -0.04545
102 6D-2 -0.01106 0.04975 -0.02281 0.06517 0.01708
103 6 H 1S -0.08565 0.00000 -0.14732 0.00000 -0.67964
104 2S -2.66033 0.00000 -0.80269 0.00000 3.12245
105 3S -0.76771 0.00000 -0.48369 0.00000 -0.14486
106 4PX 0.00000 -0.06114 0.00000 0.03104 0.00000
107 4PY 0.01510 0.00000 0.09304 0.00000 0.02483
108 4PZ -0.06031 0.00000 0.04465 0.00000 0.02684
109 5PX 0.00000 0.99906 0.00000 -0.00772 0.00000
110 5PY -1.57293 0.00000 -0.64419 0.00000 1.20507
111 5PZ 0.42017 0.00000 -0.48832 0.00000 0.20197
112 6D 0 0.06148 0.00000 -0.02401 0.00000 -0.00110
113 6D+1 0.00000 0.01070 0.00000 -0.01321 0.00000
114 6D-1 0.00739 0.00000 0.01775 0.00000 0.05364
115 6D+2 0.05613 0.00000 -0.02633 0.00000 -0.07503
116 6D-2 0.00000 0.03059 0.00000 0.03558 0.00000
117 7 H 1S 0.04283 -0.07418 -0.14732 0.58858 0.33982
118 2S 1.33016 -2.30391 -0.80269 -2.70412 -1.56122
119 3S 0.38386 -0.66486 -0.48369 0.12545 0.07243
120 4PX -0.03301 -0.00396 0.08058 -0.01086 -0.02419
121 4PY -0.04208 -0.03301 -0.04652 0.02419 -0.01707
122 4PZ 0.03015 -0.05223 0.04465 -0.02325 -0.01342
123 5PX 1.11370 -0.92993 -0.55789 -0.90573 -0.51847
124 5PY 0.35606 1.11370 0.32210 0.51847 0.30706
125 5PZ -0.21008 0.36387 -0.48832 -0.17491 -0.10098
126 6D 0 -0.03074 0.05324 -0.02401 0.00096 0.00055
127 6D+1 0.00143 0.00821 0.01537 -0.04353 -0.01750
128 6D-1 0.00987 0.00143 -0.00887 0.01750 0.02332
129 6D+2 0.03698 -0.01106 0.01317 -0.01708 -0.04545
130 6D-2 -0.01106 0.04975 -0.02281 0.06517 0.01708
131 8 H 1S 0.04283 0.07418 -0.14732 -0.58858 0.33982
132 2S 1.33016 2.30391 -0.80269 2.70412 -1.56122
133 3S 0.38386 0.66486 -0.48369 -0.12545 0.07243
134 4PX 0.03301 -0.00396 -0.08058 -0.01086 0.02419
135 4PY -0.04208 0.03301 -0.04652 -0.02419 -0.01707
136 4PZ 0.03015 0.05223 0.04465 0.02325 -0.01342
137 5PX -1.11370 -0.92993 0.55789 -0.90573 0.51847
138 5PY 0.35606 -1.11370 0.32210 -0.51847 0.30706
139 5PZ -0.21008 -0.36387 -0.48832 0.17491 -0.10098
140 6D 0 -0.03074 -0.05324 -0.02401 -0.00096 0.00055
141 6D+1 -0.00143 0.00821 -0.01537 -0.04353 0.01750
142 6D-1 0.00987 -0.00143 -0.00887 -0.01750 0.02332
143 6D+2 0.03698 0.01106 0.01317 0.01708 -0.04545
144 6D-2 0.01106 0.04975 0.02281 0.06517 -0.01708
61 62 63 64 65
(A1G)--V (EU)--V (EU)--V (A2U)--V (A1G)--V
Eigenvalues -- 2.57785 2.62471 2.62471 2.67951 2.70559
1 1 C 1S -0.08022 0.00000 0.00000 -0.02787 -0.02891
2 2S 0.66416 0.00000 0.00000 0.79074 0.72709
3 3S 0.48472 0.00000 0.00000 0.34523 0.43947
4 4S 2.79348 0.00000 0.00000 7.47771 3.40500
5 5PX 0.00000 -0.06198 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.06198 0.00000 0.00000
7 5PZ -0.62997 0.00000 0.00000 -0.05162 0.14276
8 6PX 0.00000 1.15371 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -1.15371 0.00000 0.00000
10 6PZ 1.45409 0.00000 0.00000 0.66080 0.62015
11 7PX 0.00000 0.45092 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.45092 0.00000 0.00000
13 7PZ 0.33243 0.00000 0.00000 -1.13802 0.16249
14 8D 0 0.02290 0.00000 0.00000 -0.03848 -0.07351
15 8D+1 0.00000 0.14058 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.14058 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.07543 0.00000 0.00000
18 8D-2 0.00000 -0.07543 0.00000 0.00000 0.00000
19 9D 0 -0.17562 0.00000 0.00000 -0.04144 -0.41138
20 9D+1 0.00000 0.09528 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.09528 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.14092 0.00000 0.00000
23 9D-2 0.00000 -0.14092 0.00000 0.00000 0.00000
24 10F 0 -0.41827 0.00000 0.00000 -0.18451 -0.14710
25 10F+1 0.00000 -0.22351 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.22351 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.30383 0.00000 0.00000
28 10F-2 0.00000 -0.30383 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.04906 0.00000 0.00000 -0.48246 -0.43658
31 2 C 1S -0.08022 0.00000 0.00000 0.02787 -0.02891
32 2S 0.66416 0.00000 0.00000 -0.79074 0.72709
33 3S 0.48472 0.00000 0.00000 -0.34523 0.43947
34 4S 2.79348 0.00000 0.00000 -7.47771 3.40500
35 5PX 0.00000 -0.06198 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.06198 0.00000 0.00000
37 5PZ 0.62997 0.00000 0.00000 -0.05162 -0.14276
38 6PX 0.00000 1.15371 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -1.15371 0.00000 0.00000
40 6PZ -1.45409 0.00000 0.00000 0.66080 -0.62015
41 7PX 0.00000 0.45092 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 -0.45092 0.00000 0.00000
43 7PZ -0.33243 0.00000 0.00000 -1.13802 -0.16249
44 8D 0 0.02290 0.00000 0.00000 0.03848 -0.07351
45 8D+1 0.00000 -0.14058 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.14058 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.07543 0.00000 0.00000
48 8D-2 0.00000 0.07543 0.00000 0.00000 0.00000
49 9D 0 -0.17562 0.00000 0.00000 0.04144 -0.41138
50 9D+1 0.00000 -0.09528 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.09528 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.14092 0.00000 0.00000
53 9D-2 0.00000 0.14092 0.00000 0.00000 0.00000
54 10F 0 0.41827 0.00000 0.00000 -0.18451 0.14710
55 10F+1 0.00000 -0.22351 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.22351 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.30383 0.00000 0.00000
58 10F-2 0.00000 -0.30383 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.04906 0.00000 0.00000 -0.48246 0.43658
61 3 H 1S 0.04786 0.00000 -0.60424 0.44041 0.40371
62 2S -1.25943 0.00000 1.87092 -2.17835 -1.87627
63 3S -0.41787 0.00000 0.02942 -0.32985 -0.38050
64 4PX 0.00000 0.01008 0.00000 0.00000 0.00000
65 4PY 0.02952 0.00000 -0.05810 0.07140 0.03985
66 4PZ 0.02578 0.00000 -0.06033 0.03051 0.01830
67 5PX 0.00000 -0.09379 0.00000 0.00000 0.00000
68 5PY 0.54987 0.00000 -0.60896 0.62061 0.50529
69 5PZ 0.02135 0.00000 -0.38639 0.18844 0.49723
70 6D 0 -0.02133 0.00000 0.00858 0.01711 0.08692
71 6D+1 0.00000 -0.15935 0.00000 0.00000 0.00000
72 6D-1 -0.02682 0.00000 0.02345 -0.03970 -0.02078
73 6D+2 0.09001 0.00000 -0.05830 0.00566 -0.00894
74 6D-2 0.00000 0.04470 0.00000 0.00000 0.00000
75 4 H 1S 0.04786 -0.52328 0.30212 0.44041 0.40371
76 2S -1.25943 1.62026 -0.93546 -2.17835 -1.87627
77 3S -0.41787 0.02548 -0.01471 -0.32985 -0.38050
78 4PX -0.02557 0.04610 -0.02080 -0.06183 -0.03451
79 4PY -0.01476 0.02080 -0.02208 -0.03570 -0.01992
80 4PZ 0.02578 -0.05225 0.03017 0.03051 0.01830
81 5PX -0.47620 0.43327 -0.30430 -0.53746 -0.43759
82 5PY -0.27494 0.30430 -0.08190 -0.31030 -0.25264
83 5PZ 0.02135 -0.33462 0.19319 0.18844 0.49723
84 6D 0 -0.02133 0.00743 -0.00429 0.01711 0.08692
85 6D+1 0.02322 -0.05742 -0.05885 0.03438 0.01800
86 6D-1 0.01341 0.05885 0.12538 0.01985 0.01039
87 6D+2 -0.04501 0.00589 -0.04810 -0.00283 0.00447
88 6D-2 -0.07795 0.05490 -0.00589 -0.00490 0.00774
89 5 H 1S 0.04786 0.52328 0.30212 0.44041 0.40371
90 2S -1.25943 -1.62026 -0.93546 -2.17835 -1.87627
91 3S -0.41787 -0.02548 -0.01471 -0.32985 -0.38050
92 4PX 0.02557 0.04610 0.02080 0.06183 0.03451
93 4PY -0.01476 -0.02080 -0.02208 -0.03570 -0.01992
94 4PZ 0.02578 0.05225 0.03017 0.03051 0.01830
95 5PX 0.47620 0.43327 0.30430 0.53746 0.43759
96 5PY -0.27494 -0.30430 -0.08190 -0.31030 -0.25264
97 5PZ 0.02135 0.33462 0.19319 0.18844 0.49723
98 6D 0 -0.02133 -0.00743 -0.00429 0.01711 0.08692
99 6D+1 -0.02322 -0.05742 0.05885 -0.03438 -0.01800
100 6D-1 0.01341 -0.05885 0.12538 0.01985 0.01039
101 6D+2 -0.04501 -0.00589 -0.04810 -0.00283 0.00447
102 6D-2 0.07795 0.05490 0.00589 0.00490 -0.00774
103 6 H 1S 0.04786 0.00000 0.60424 -0.44041 0.40371
104 2S -1.25943 0.00000 -1.87092 2.17835 -1.87627
105 3S -0.41787 0.00000 -0.02942 0.32985 -0.38050
106 4PX 0.00000 0.01008 0.00000 0.00000 0.00000
107 4PY -0.02952 0.00000 -0.05810 0.07140 -0.03985
108 4PZ -0.02578 0.00000 -0.06033 0.03051 -0.01830
109 5PX 0.00000 -0.09379 0.00000 0.00000 0.00000
110 5PY -0.54987 0.00000 -0.60896 0.62061 -0.50529
111 5PZ -0.02135 0.00000 -0.38639 0.18844 -0.49723
112 6D 0 -0.02133 0.00000 -0.00858 -0.01711 0.08692
113 6D+1 0.00000 0.15935 0.00000 0.00000 0.00000
114 6D-1 -0.02682 0.00000 -0.02345 0.03970 -0.02078
115 6D+2 0.09001 0.00000 0.05830 -0.00566 -0.00894
116 6D-2 0.00000 -0.04470 0.00000 0.00000 0.00000
117 7 H 1S 0.04786 -0.52328 -0.30212 -0.44041 0.40371
118 2S -1.25943 1.62026 0.93546 2.17835 -1.87627
119 3S -0.41787 0.02548 0.01471 0.32985 -0.38050
120 4PX -0.02557 0.04610 0.02080 0.06183 -0.03451
121 4PY 0.01476 -0.02080 -0.02208 -0.03570 0.01992
122 4PZ -0.02578 0.05225 0.03017 0.03051 -0.01830
123 5PX -0.47620 0.43327 0.30430 0.53746 -0.43759
124 5PY 0.27494 -0.30430 -0.08190 -0.31030 0.25264
125 5PZ -0.02135 0.33462 0.19319 0.18844 -0.49723
126 6D 0 -0.02133 0.00743 0.00429 -0.01711 0.08692
127 6D+1 -0.02322 0.05742 -0.05885 0.03438 -0.01800
128 6D-1 0.01341 0.05885 -0.12538 -0.01985 0.01039
129 6D+2 -0.04501 0.00589 0.04810 0.00283 0.00447
130 6D-2 0.07795 -0.05490 -0.00589 -0.00490 -0.00774
131 8 H 1S 0.04786 0.52328 -0.30212 -0.44041 0.40371
132 2S -1.25943 -1.62026 0.93546 2.17835 -1.87627
133 3S -0.41787 -0.02548 0.01471 0.32985 -0.38050
134 4PX 0.02557 0.04610 -0.02080 -0.06183 0.03451
135 4PY 0.01476 0.02080 -0.02208 -0.03570 0.01992
136 4PZ -0.02578 -0.05225 0.03017 0.03051 -0.01830
137 5PX 0.47620 0.43327 -0.30430 -0.53746 0.43759
138 5PY 0.27494 0.30430 -0.08190 -0.31030 0.25264
139 5PZ -0.02135 -0.33462 0.19319 0.18844 -0.49723
140 6D 0 -0.02133 -0.00743 0.00429 -0.01711 0.08692
141 6D+1 0.02322 0.05742 0.05885 -0.03438 0.01800
142 6D-1 0.01341 -0.05885 -0.12538 -0.01985 0.01039
143 6D+2 -0.04501 -0.00589 0.04810 0.00283 0.00447
144 6D-2 -0.07795 -0.05490 0.00589 0.00490 0.00774
66 67 68 69 70
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 2.86140 2.86140 2.89837 3.06600 3.06600
1 1 C 1S 0.00000 0.00000 -0.05065 0.00000 0.00000
2 2S 0.00000 0.00000 0.09564 0.00000 0.00000
3 3S 0.00000 0.00000 0.15317 0.00000 0.00000
4 4S 0.00000 0.00000 0.08012 0.00000 0.00000
5 5PX -0.65458 0.00000 0.00000 -0.65784 0.00000
6 5PY 0.00000 0.65458 0.00000 0.00000 0.65784
7 5PZ 0.00000 0.00000 -0.36829 0.00000 0.00000
8 6PX 2.93379 0.00000 0.00000 3.22227 0.00000
9 6PY 0.00000 -2.93379 0.00000 0.00000 -3.22227
10 6PZ 0.00000 0.00000 0.68248 0.00000 0.00000
11 7PX 0.73720 0.00000 0.00000 0.98825 0.00000
12 7PY 0.00000 -0.73720 0.00000 0.00000 -0.98825
13 7PZ 0.00000 0.00000 -0.39751 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.59140 0.00000 0.00000
15 8D+1 -0.15796 0.00000 0.00000 -0.12228 0.00000
16 8D-1 0.00000 0.15796 0.00000 0.00000 0.12228
17 8D+2 0.00000 -0.03128 0.00000 0.00000 -0.09940
18 8D-2 0.03128 0.00000 0.00000 0.09940 0.00000
19 9D 0 0.00000 0.00000 0.56684 0.00000 0.00000
20 9D+1 1.12696 0.00000 0.00000 1.02155 0.00000
21 9D-1 0.00000 -1.12696 0.00000 0.00000 -1.02155
22 9D+2 0.00000 0.81901 0.00000 0.00000 1.06719
23 9D-2 -0.81901 0.00000 0.00000 -1.06719 0.00000
24 10F 0 0.00000 0.00000 0.09934 0.00000 0.00000
25 10F+1 0.29079 0.00000 0.00000 -0.30033 0.00000
26 10F-1 0.00000 -0.29079 0.00000 0.00000 0.30033
27 10F+2 0.00000 0.17705 0.00000 0.00000 0.06930
28 10F-2 -0.17705 0.00000 0.00000 -0.06930 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.08872 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.05065 0.00000 0.00000
32 2S 0.00000 0.00000 0.09564 0.00000 0.00000
33 3S 0.00000 0.00000 0.15317 0.00000 0.00000
34 4S 0.00000 0.00000 0.08012 0.00000 0.00000
35 5PX -0.65458 0.00000 0.00000 0.65784 0.00000
36 5PY 0.00000 0.65458 0.00000 0.00000 -0.65784
37 5PZ 0.00000 0.00000 0.36829 0.00000 0.00000
38 6PX 2.93379 0.00000 0.00000 -3.22227 0.00000
39 6PY 0.00000 -2.93379 0.00000 0.00000 3.22227
40 6PZ 0.00000 0.00000 -0.68248 0.00000 0.00000
41 7PX 0.73720 0.00000 0.00000 -0.98825 0.00000
42 7PY 0.00000 -0.73720 0.00000 0.00000 0.98825
43 7PZ 0.00000 0.00000 0.39751 0.00000 0.00000
44 8D 0 0.00000 0.00000 -0.59140 0.00000 0.00000
45 8D+1 0.15796 0.00000 0.00000 -0.12228 0.00000
46 8D-1 0.00000 -0.15796 0.00000 0.00000 0.12228
47 8D+2 0.00000 0.03128 0.00000 0.00000 -0.09940
48 8D-2 -0.03128 0.00000 0.00000 0.09940 0.00000
49 9D 0 0.00000 0.00000 0.56684 0.00000 0.00000
50 9D+1 -1.12696 0.00000 0.00000 1.02155 0.00000
51 9D-1 0.00000 1.12696 0.00000 0.00000 -1.02155
52 9D+2 0.00000 -0.81901 0.00000 0.00000 1.06719
53 9D-2 0.81901 0.00000 0.00000 -1.06719 0.00000
54 10F 0 0.00000 0.00000 -0.09934 0.00000 0.00000
55 10F+1 0.29079 0.00000 0.00000 0.30033 0.00000
56 10F-1 0.00000 -0.29079 0.00000 0.00000 -0.30033
57 10F+2 0.00000 0.17705 0.00000 0.00000 -0.06930
58 10F-2 -0.17705 0.00000 0.00000 0.06930 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 -0.08872 0.00000 0.00000
61 3 H 1S 0.00000 -0.28170 -0.03489 0.00000 -0.30587
62 2S 0.00000 3.15482 -0.06576 0.00000 3.58046
63 3S 0.00000 0.19501 -0.01865 0.00000 0.14340
64 4PX 0.02681 0.00000 0.00000 0.08576 0.00000
65 4PY 0.00000 -0.15144 -0.07108 0.00000 -0.24304
66 4PZ 0.00000 -0.12565 -0.09611 0.00000 0.04499
67 5PX -0.25941 0.00000 0.00000 -0.23881 0.00000
68 5PY 0.00000 -1.19771 0.21329 0.00000 -1.23526
69 5PZ 0.00000 -0.19609 0.04471 0.00000 -0.66452
70 6D 0 0.00000 -0.06403 0.11632 0.00000 -0.07335
71 6D+1 0.06338 0.00000 0.00000 0.03781 0.00000
72 6D-1 0.00000 0.06445 0.06478 0.00000 0.04022
73 6D+2 0.00000 -0.10204 0.03339 0.00000 -0.12985
74 6D-2 -0.06936 0.00000 0.00000 -0.10090 0.00000
75 4 H 1S -0.24396 0.14085 -0.03489 -0.26489 0.15293
76 2S 2.73215 -1.57741 -0.06576 3.10077 -1.79023
77 3S 0.16888 -0.09751 -0.01865 0.12419 -0.07170
78 4PX 0.12028 -0.05397 0.06156 0.20372 -0.06810
79 4PY 0.05397 -0.05797 0.03554 0.06810 -0.12508
80 4PZ -0.10882 0.06282 -0.09611 0.03896 -0.02249
81 5PX 0.83343 -0.63095 -0.18472 0.86674 -0.63829
82 5PY 0.63095 -0.10487 -0.10665 0.63829 -0.12971
83 5PZ -0.16982 0.09804 0.04471 -0.57549 0.33226
84 6D 0 -0.05545 0.03202 0.11632 -0.06352 0.03668
85 6D+1 -0.03250 0.05535 -0.05610 -0.02072 0.03379
86 6D-1 -0.05535 -0.03142 -0.03239 -0.03379 -0.01830
87 6D+2 0.07422 0.02651 -0.01669 0.09992 0.04321
88 6D-2 0.05919 -0.07422 -0.02891 0.07216 -0.09992
89 5 H 1S 0.24396 0.14085 -0.03489 0.26489 0.15293
90 2S -2.73215 -1.57741 -0.06576 -3.10077 -1.79023
91 3S -0.16888 -0.09751 -0.01865 -0.12419 -0.07170
92 4PX 0.12028 0.05397 -0.06156 0.20372 0.06810
93 4PY -0.05397 -0.05797 0.03554 -0.06810 -0.12508
94 4PZ 0.10882 0.06282 -0.09611 -0.03896 -0.02249
95 5PX 0.83343 0.63095 0.18472 0.86674 0.63829
96 5PY -0.63095 -0.10487 -0.10665 -0.63829 -0.12971
97 5PZ 0.16982 0.09804 0.04471 0.57549 0.33226
98 6D 0 0.05545 0.03202 0.11632 0.06352 0.03668
99 6D+1 -0.03250 -0.05535 0.05610 -0.02072 -0.03379
100 6D-1 0.05535 -0.03142 -0.03239 0.03379 -0.01830
101 6D+2 -0.07422 0.02651 -0.01669 -0.09992 0.04321
102 6D-2 0.05919 0.07422 0.02891 0.07216 0.09992
103 6 H 1S 0.00000 0.28170 -0.03489 0.00000 -0.30587
104 2S 0.00000 -3.15482 -0.06576 0.00000 3.58046
105 3S 0.00000 -0.19501 -0.01865 0.00000 0.14340
106 4PX 0.02681 0.00000 0.00000 -0.08576 0.00000
107 4PY 0.00000 -0.15144 0.07108 0.00000 0.24304
108 4PZ 0.00000 -0.12565 0.09611 0.00000 -0.04499
109 5PX -0.25941 0.00000 0.00000 0.23881 0.00000
110 5PY 0.00000 -1.19771 -0.21329 0.00000 1.23526
111 5PZ 0.00000 -0.19609 -0.04471 0.00000 0.66452
112 6D 0 0.00000 0.06403 0.11632 0.00000 -0.07335
113 6D+1 -0.06338 0.00000 0.00000 0.03781 0.00000
114 6D-1 0.00000 -0.06445 0.06478 0.00000 0.04022
115 6D+2 0.00000 0.10204 0.03339 0.00000 -0.12985
116 6D-2 0.06936 0.00000 0.00000 -0.10090 0.00000
117 7 H 1S -0.24396 -0.14085 -0.03489 0.26489 0.15293
118 2S 2.73215 1.57741 -0.06576 -3.10077 -1.79023
119 3S 0.16888 0.09751 -0.01865 -0.12419 -0.07170
120 4PX 0.12028 0.05397 0.06156 -0.20372 -0.06810
121 4PY -0.05397 -0.05797 -0.03554 0.06810 0.12508
122 4PZ 0.10882 0.06282 0.09611 0.03896 0.02249
123 5PX 0.83343 0.63095 -0.18472 -0.86674 -0.63829
124 5PY -0.63095 -0.10487 0.10665 0.63829 0.12971
125 5PZ 0.16982 0.09804 -0.04471 -0.57549 -0.33226
126 6D 0 -0.05545 -0.03202 0.11632 0.06352 0.03668
127 6D+1 0.03250 0.05535 0.05610 -0.02072 -0.03379
128 6D-1 -0.05535 0.03142 -0.03239 0.03379 -0.01830
129 6D+2 0.07422 -0.02651 -0.01669 -0.09992 0.04321
130 6D-2 -0.05919 -0.07422 0.02891 0.07216 0.09992
131 8 H 1S 0.24396 -0.14085 -0.03489 -0.26489 0.15293
132 2S -2.73215 1.57741 -0.06576 3.10077 -1.79023
133 3S -0.16888 0.09751 -0.01865 0.12419 -0.07170
134 4PX 0.12028 -0.05397 -0.06156 -0.20372 0.06810
135 4PY 0.05397 -0.05797 -0.03554 -0.06810 0.12508
136 4PZ -0.10882 0.06282 0.09611 -0.03896 0.02249
137 5PX 0.83343 -0.63095 0.18472 -0.86674 0.63829
138 5PY 0.63095 -0.10487 0.10665 -0.63829 0.12971
139 5PZ -0.16982 0.09804 -0.04471 0.57549 -0.33226
140 6D 0 0.05545 -0.03202 0.11632 -0.06352 0.03668
141 6D+1 0.03250 -0.05535 -0.05610 -0.02072 0.03379
142 6D-1 0.05535 0.03142 -0.03239 -0.03379 -0.01830
143 6D+2 -0.07422 -0.02651 -0.01669 0.09992 0.04321
144 6D-2 -0.05919 0.07422 -0.02891 0.07216 -0.09992
71 72 73 74 75
(A2U)--V (A1U)--V (A2G)--V (EG)--V (EG)--V
Eigenvalues -- 3.08278 3.08306 3.17380 3.18909 3.18909
1 1 C 1S 0.00356 0.00000 0.00000 0.00000 0.00000
2 2S 0.15291 0.00000 0.00000 0.00000 0.00000
3 3S 0.16552 0.00000 0.00000 0.00000 0.00000
4 4S -2.59614 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.27465 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.27465
7 5PZ -0.76091 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.96495 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.96495
10 6PZ 2.70025 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.06402 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.06402
13 7PZ 1.89599 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.24630 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.23999 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.23999
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.47076
18 8D-2 0.00000 0.00000 0.00000 -0.47076 0.00000
19 9D 0 -1.19250 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.19332 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.19332
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.54853
23 9D-2 0.00000 0.00000 0.00000 0.54853 0.00000
24 10F 0 0.08289 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.02441 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.02441
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.50366
28 10F-2 0.00000 0.00000 0.00000 0.50366 0.00000
29 10F+3 0.00000 0.62839 0.56549 0.00000 0.00000
30 10F-3 0.08860 0.00000 0.00000 0.00000 0.00000
31 2 C 1S -0.00356 0.00000 0.00000 0.00000 0.00000
32 2S -0.15291 0.00000 0.00000 0.00000 0.00000
33 3S -0.16552 0.00000 0.00000 0.00000 0.00000
34 4S 2.59614 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.27465 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.27465
37 5PZ -0.76091 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 -0.96495 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.96495
40 6PZ 2.70025 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.06402 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.06402
43 7PZ 1.89599 0.00000 0.00000 0.00000 0.00000
44 8D 0 -0.24630 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.23999 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.23999
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.47076
48 8D-2 0.00000 0.00000 0.00000 -0.47076 0.00000
49 9D 0 1.19250 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 -0.19332 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.19332
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.54853
53 9D-2 0.00000 0.00000 0.00000 0.54853 0.00000
54 10F 0 0.08289 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.02441 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.02441
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.50366
58 10F-2 0.00000 0.00000 0.00000 -0.50366 0.00000
59 10F+3 0.00000 0.62839 -0.56549 0.00000 0.00000
60 10F-3 0.08860 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.09493 0.00000 0.00000 0.00000 0.15231
62 2S -0.72973 0.00000 0.00000 0.00000 -0.33077
63 3S -0.15674 0.00000 0.00000 0.00000 -0.08330
64 4PX 0.00000 -0.13101 -0.16713 0.00863 0.00000
65 4PY 0.02613 0.00000 0.00000 0.00000 -0.21987
66 4PZ 0.11521 0.00000 0.00000 0.00000 -0.15661
67 5PX 0.00000 0.30856 0.30036 -0.35443 0.00000
68 5PY 0.35987 0.00000 0.00000 0.00000 0.49558
69 5PZ -0.08788 0.00000 0.00000 0.00000 0.31237
70 6D 0 -0.12286 0.00000 0.00000 0.00000 -0.11165
71 6D+1 0.00000 0.11139 0.13334 0.08109 0.00000
72 6D-1 -0.06298 0.00000 0.00000 0.00000 0.01357
73 6D+2 0.01846 0.00000 0.00000 0.00000 0.04490
74 6D-2 0.00000 -0.02888 -0.00599 0.10362 0.00000
75 4 H 1S 0.09493 0.00000 0.00000 -0.13190 -0.07615
76 2S -0.72973 0.00000 0.00000 0.28646 0.16539
77 3S -0.15674 0.00000 0.00000 0.07214 0.04165
78 4PX -0.02263 0.06551 0.08357 -0.16275 -0.09894
79 4PY -0.01307 -0.11346 -0.14474 -0.09894 -0.04849
80 4PZ 0.11521 0.00000 0.00000 0.13562 0.07830
81 5PX -0.31166 -0.15428 -0.15018 0.28308 0.36807
82 5PY -0.17994 0.26722 0.26012 0.36807 -0.14193
83 5PZ -0.08788 0.00000 0.00000 -0.27052 -0.15619
84 6D 0 -0.12286 0.00000 0.00000 0.09669 0.05582
85 6D+1 0.05454 -0.05570 -0.06667 0.03045 -0.02924
86 6D-1 0.03149 0.09647 0.11547 -0.02924 0.06421
87 6D+2 -0.00923 -0.02501 -0.00519 -0.02543 0.08894
88 6D-2 -0.01599 0.01444 0.00300 0.05958 -0.02543
89 5 H 1S 0.09493 0.00000 0.00000 0.13190 -0.07615
90 2S -0.72973 0.00000 0.00000 -0.28646 0.16539
91 3S -0.15674 0.00000 0.00000 -0.07214 0.04165
92 4PX 0.02263 0.06551 0.08357 -0.16275 0.09894
93 4PY -0.01307 0.11346 0.14474 0.09894 -0.04849
94 4PZ 0.11521 0.00000 0.00000 -0.13562 0.07830
95 5PX 0.31166 -0.15428 -0.15018 0.28308 -0.36807
96 5PY -0.17994 -0.26722 -0.26012 -0.36807 -0.14193
97 5PZ -0.08788 0.00000 0.00000 0.27052 -0.15619
98 6D 0 -0.12286 0.00000 0.00000 -0.09669 0.05582
99 6D+1 -0.05454 -0.05570 -0.06667 0.03045 0.02924
100 6D-1 0.03149 -0.09647 -0.11547 0.02924 0.06421
101 6D+2 -0.00923 0.02501 0.00519 0.02543 0.08894
102 6D-2 0.01599 0.01444 0.00300 0.05958 0.02543
103 6 H 1S -0.09493 0.00000 0.00000 0.00000 0.15231
104 2S 0.72973 0.00000 0.00000 0.00000 -0.33077
105 3S 0.15674 0.00000 0.00000 0.00000 -0.08330
106 4PX 0.00000 -0.13101 0.16713 -0.00863 0.00000
107 4PY 0.02613 0.00000 0.00000 0.00000 0.21987
108 4PZ 0.11521 0.00000 0.00000 0.00000 0.15661
109 5PX 0.00000 0.30856 -0.30036 0.35443 0.00000
110 5PY 0.35987 0.00000 0.00000 0.00000 -0.49558
111 5PZ -0.08788 0.00000 0.00000 0.00000 -0.31237
112 6D 0 0.12286 0.00000 0.00000 0.00000 -0.11165
113 6D+1 0.00000 -0.11139 0.13334 0.08109 0.00000
114 6D-1 0.06298 0.00000 0.00000 0.00000 0.01357
115 6D+2 -0.01846 0.00000 0.00000 0.00000 0.04490
116 6D-2 0.00000 0.02888 -0.00599 0.10362 0.00000
117 7 H 1S -0.09493 0.00000 0.00000 0.13190 -0.07615
118 2S 0.72973 0.00000 0.00000 -0.28646 0.16539
119 3S 0.15674 0.00000 0.00000 -0.07214 0.04165
120 4PX 0.02263 0.06551 -0.08357 0.16275 -0.09894
121 4PY -0.01307 0.11346 -0.14474 -0.09894 0.04849
122 4PZ 0.11521 0.00000 0.00000 0.13562 -0.07830
123 5PX 0.31166 -0.15428 0.15018 -0.28308 0.36807
124 5PY -0.17994 -0.26722 0.26012 0.36807 0.14193
125 5PZ -0.08788 0.00000 0.00000 -0.27052 0.15619
126 6D 0 0.12286 0.00000 0.00000 -0.09669 0.05582
127 6D+1 0.05454 0.05570 -0.06667 0.03045 0.02924
128 6D-1 -0.03149 0.09647 -0.11547 0.02924 0.06421
129 6D+2 0.00923 -0.02501 0.00519 0.02543 0.08894
130 6D-2 -0.01599 -0.01444 0.00300 0.05958 0.02543
131 8 H 1S -0.09493 0.00000 0.00000 -0.13190 -0.07615
132 2S 0.72973 0.00000 0.00000 0.28646 0.16539
133 3S 0.15674 0.00000 0.00000 0.07214 0.04165
134 4PX -0.02263 0.06551 -0.08357 0.16275 0.09894
135 4PY -0.01307 -0.11346 0.14474 0.09894 0.04849
136 4PZ 0.11521 0.00000 0.00000 -0.13562 -0.07830
137 5PX -0.31166 -0.15428 0.15018 -0.28308 -0.36807
138 5PY -0.17994 0.26722 -0.26012 -0.36807 0.14193
139 5PZ -0.08788 0.00000 0.00000 0.27052 0.15619
140 6D 0 0.12286 0.00000 0.00000 0.09669 0.05582
141 6D+1 -0.05454 0.05570 -0.06667 0.03045 -0.02924
142 6D-1 -0.03149 -0.09647 0.11547 -0.02924 0.06421
143 6D+2 0.00923 0.02501 -0.00519 -0.02543 0.08894
144 6D-2 0.01599 -0.01444 0.00300 0.05958 -0.02543
76 77 78 79 80
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
Eigenvalues -- 3.24217 3.24217 3.30297 3.37734 3.37734
1 1 C 1S 0.00000 0.00000 -0.03471 0.00000 0.00000
2 2S 0.00000 0.00000 0.29678 0.00000 0.00000
3 3S 0.00000 0.00000 0.17392 0.00000 0.00000
4 4S 0.00000 0.00000 2.13410 0.00000 0.00000
5 5PX -0.20040 0.00000 0.00000 0.00000 -0.30464
6 5PY 0.00000 -0.20040 0.00000 -0.30464 0.00000
7 5PZ 0.00000 0.00000 0.07696 0.00000 0.00000
8 6PX 1.14888 0.00000 0.00000 0.00000 1.31690
9 6PY 0.00000 1.14888 0.00000 1.31690 0.00000
10 6PZ 0.00000 0.00000 -1.59535 0.00000 0.00000
11 7PX 0.51771 0.00000 0.00000 0.00000 1.00110
12 7PY 0.00000 0.51771 0.00000 1.00110 0.00000
13 7PZ 0.00000 0.00000 -0.92360 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.31780 0.00000 0.00000
15 8D+1 -0.39498 0.00000 0.00000 0.00000 0.54974
16 8D-1 0.00000 -0.39498 0.00000 0.54974 0.00000
17 8D+2 0.00000 -0.21678 0.00000 0.23202 0.00000
18 8D-2 -0.21678 0.00000 0.00000 0.00000 0.23202
19 9D 0 0.00000 0.00000 1.69668 0.00000 0.00000
20 9D+1 0.63377 0.00000 0.00000 0.00000 -1.13595
21 9D-1 0.00000 0.63377 0.00000 -1.13595 0.00000
22 9D+2 0.00000 0.06549 0.00000 -0.73307 0.00000
23 9D-2 0.06549 0.00000 0.00000 0.00000 -0.73307
24 10F 0 0.00000 0.00000 -0.65765 0.00000 0.00000
25 10F+1 -0.19288 0.00000 0.00000 0.00000 0.14651
26 10F-1 0.00000 -0.19288 0.00000 0.14651 0.00000
27 10F+2 0.00000 0.06632 0.00000 0.05650 0.00000
28 10F-2 0.06632 0.00000 0.00000 0.00000 0.05650
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.27313 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.03471 0.00000 0.00000
32 2S 0.00000 0.00000 -0.29678 0.00000 0.00000
33 3S 0.00000 0.00000 -0.17392 0.00000 0.00000
34 4S 0.00000 0.00000 -2.13410 0.00000 0.00000
35 5PX -0.20040 0.00000 0.00000 0.00000 0.30464
36 5PY 0.00000 -0.20040 0.00000 0.30464 0.00000
37 5PZ 0.00000 0.00000 0.07696 0.00000 0.00000
38 6PX 1.14888 0.00000 0.00000 0.00000 -1.31690
39 6PY 0.00000 1.14888 0.00000 -1.31690 0.00000
40 6PZ 0.00000 0.00000 -1.59535 0.00000 0.00000
41 7PX 0.51771 0.00000 0.00000 0.00000 -1.00110
42 7PY 0.00000 0.51771 0.00000 -1.00110 0.00000
43 7PZ 0.00000 0.00000 -0.92360 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.31780 0.00000 0.00000
45 8D+1 0.39498 0.00000 0.00000 0.00000 0.54974
46 8D-1 0.00000 0.39498 0.00000 0.54974 0.00000
47 8D+2 0.00000 0.21678 0.00000 0.23202 0.00000
48 8D-2 0.21678 0.00000 0.00000 0.00000 0.23202
49 9D 0 0.00000 0.00000 -1.69668 0.00000 0.00000
50 9D+1 -0.63377 0.00000 0.00000 0.00000 -1.13595
51 9D-1 0.00000 -0.63377 0.00000 -1.13595 0.00000
52 9D+2 0.00000 -0.06549 0.00000 -0.73307 0.00000
53 9D-2 -0.06549 0.00000 0.00000 0.00000 -0.73307
54 10F 0 0.00000 0.00000 -0.65765 0.00000 0.00000
55 10F+1 -0.19288 0.00000 0.00000 0.00000 -0.14651
56 10F-1 0.00000 -0.19288 0.00000 -0.14651 0.00000
57 10F+2 0.00000 0.06632 0.00000 -0.05650 0.00000
58 10F-2 0.06632 0.00000 0.00000 0.00000 -0.05650
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.27313 0.00000 0.00000
61 3 H 1S 0.00000 0.04139 0.03838 0.07532 0.00000
62 2S 0.00000 -1.03922 0.31482 -0.96360 0.00000
63 3S 0.00000 -0.28948 -0.01048 -0.37352 0.00000
64 4PX -0.08495 0.00000 0.00000 0.00000 0.15020
65 4PY 0.00000 0.12572 -0.06045 -0.12340 0.00000
66 4PZ 0.00000 -0.19577 0.00060 0.06773 0.00000
67 5PX -0.30463 0.00000 0.00000 0.00000 0.09579
68 5PY 0.00000 0.35648 0.01146 0.35568 0.00000
69 5PZ 0.00000 0.23428 -0.32204 0.49849 0.00000
70 6D 0 0.00000 -0.06877 -0.09090 0.04926 0.00000
71 6D+1 0.07592 0.00000 0.00000 0.00000 -0.20717
72 6D-1 0.00000 0.16508 0.09479 -0.21237 0.00000
73 6D+2 0.00000 0.23488 0.08404 -0.05376 0.00000
74 6D-2 0.02585 0.00000 0.00000 0.00000 -0.07208
75 4 H 1S -0.03584 -0.02069 0.03838 -0.03766 -0.06523
76 2S 0.89999 0.51961 0.31482 0.48180 0.83450
77 3S 0.25070 0.14474 -0.01048 0.18676 0.32348
78 4PX 0.07306 0.09122 0.05235 -0.11847 -0.05500
79 4PY 0.09122 -0.03228 0.03023 0.08180 -0.11847
80 4PZ 0.16954 0.09789 0.00060 -0.03387 -0.05866
81 5PX 0.19120 0.28627 -0.00992 0.11253 0.29071
82 5PY 0.28627 -0.13936 -0.00573 0.16077 0.11253
83 5PZ -0.20289 -0.11714 -0.32204 -0.24924 -0.43170
84 6D 0 0.05956 0.03439 -0.09090 -0.02463 -0.04266
85 6D+1 0.14279 0.03861 -0.08209 -0.00225 -0.21107
86 6D-1 0.03861 0.09821 -0.04739 -0.20847 -0.00225
87 6D+2 0.09051 0.07810 -0.04202 -0.06750 0.00793
88 6D-2 0.18262 0.09051 -0.07278 0.00793 -0.05834
89 5 H 1S 0.03584 -0.02069 0.03838 -0.03766 0.06523
90 2S -0.89999 0.51961 0.31482 0.48180 -0.83450
91 3S -0.25070 0.14474 -0.01048 0.18676 -0.32348
92 4PX 0.07306 -0.09122 -0.05235 0.11847 -0.05500
93 4PY -0.09122 -0.03228 0.03023 0.08180 0.11847
94 4PZ -0.16954 0.09789 0.00060 -0.03387 0.05866
95 5PX 0.19120 -0.28627 0.00992 -0.11253 0.29071
96 5PY -0.28627 -0.13936 -0.00573 0.16077 -0.11253
97 5PZ 0.20289 -0.11714 -0.32204 -0.24924 0.43170
98 6D 0 -0.05956 0.03439 -0.09090 -0.02463 0.04266
99 6D+1 0.14279 -0.03861 0.08209 0.00225 -0.21107
100 6D-1 -0.03861 0.09821 -0.04739 -0.20847 0.00225
101 6D+2 -0.09051 0.07810 -0.04202 -0.06750 -0.00793
102 6D-2 0.18262 -0.09051 0.07278 -0.00793 -0.05834
103 6 H 1S 0.00000 -0.04139 -0.03838 0.07532 0.00000
104 2S 0.00000 1.03922 -0.31482 -0.96360 0.00000
105 3S 0.00000 0.28948 0.01048 -0.37352 0.00000
106 4PX -0.08495 0.00000 0.00000 0.00000 -0.15020
107 4PY 0.00000 0.12572 -0.06045 0.12340 0.00000
108 4PZ 0.00000 -0.19577 0.00060 -0.06773 0.00000
109 5PX -0.30463 0.00000 0.00000 0.00000 -0.09579
110 5PY 0.00000 0.35648 0.01146 -0.35568 0.00000
111 5PZ 0.00000 0.23428 -0.32204 -0.49849 0.00000
112 6D 0 0.00000 0.06877 0.09090 0.04926 0.00000
113 6D+1 -0.07592 0.00000 0.00000 0.00000 -0.20717
114 6D-1 0.00000 -0.16508 -0.09479 -0.21237 0.00000
115 6D+2 0.00000 -0.23488 -0.08404 -0.05376 0.00000
116 6D-2 -0.02585 0.00000 0.00000 0.00000 -0.07208
117 7 H 1S -0.03584 0.02069 -0.03838 -0.03766 0.06523
118 2S 0.89999 -0.51961 -0.31482 0.48180 -0.83450
119 3S 0.25070 -0.14474 0.01048 0.18676 -0.32348
120 4PX 0.07306 -0.09122 -0.05235 -0.11847 0.05500
121 4PY -0.09122 -0.03228 0.03023 -0.08180 -0.11847
122 4PZ -0.16954 0.09789 0.00060 0.03387 -0.05866
123 5PX 0.19120 -0.28627 0.00992 0.11253 -0.29071
124 5PY -0.28627 -0.13936 -0.00573 -0.16077 0.11253
125 5PZ 0.20289 -0.11714 -0.32204 0.24924 -0.43170
126 6D 0 0.05956 -0.03439 0.09090 -0.02463 0.04266
127 6D+1 -0.14279 0.03861 -0.08209 0.00225 -0.21107
128 6D-1 0.03861 -0.09821 0.04739 -0.20847 0.00225
129 6D+2 0.09051 -0.07810 0.04202 -0.06750 -0.00793
130 6D-2 -0.18262 0.09051 -0.07278 -0.00793 -0.05834
131 8 H 1S 0.03584 0.02069 -0.03838 -0.03766 -0.06523
132 2S -0.89999 -0.51961 -0.31482 0.48180 0.83450
133 3S -0.25070 -0.14474 0.01048 0.18676 0.32348
134 4PX 0.07306 0.09122 0.05235 0.11847 0.05500
135 4PY 0.09122 -0.03228 0.03023 -0.08180 0.11847
136 4PZ 0.16954 0.09789 0.00060 0.03387 0.05866
137 5PX 0.19120 0.28627 -0.00992 -0.11253 -0.29071
138 5PY 0.28627 -0.13936 -0.00573 -0.16077 -0.11253
139 5PZ -0.20289 -0.11714 -0.32204 0.24924 0.43170
140 6D 0 -0.05956 -0.03439 0.09090 -0.02463 -0.04266
141 6D+1 -0.14279 -0.03861 0.08209 -0.00225 -0.21107
142 6D-1 -0.03861 -0.09821 0.04739 -0.20847 -0.00225
143 6D+2 -0.09051 -0.07810 0.04202 -0.06750 0.00793
144 6D-2 -0.18262 -0.09051 0.07278 0.00793 -0.05834
81 82 83 84 85
(EU)--V (EU)--V (EU)--V (EU)--V (EG)--V
Eigenvalues -- 3.40024 3.40024 3.43718 3.43718 3.56822
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX -0.49589 0.00000 -0.38719 0.00000 0.00000
6 5PY 0.00000 0.49589 0.00000 -0.38719 -0.43202
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 2.61521 0.00000 1.73634 0.00000 0.00000
9 6PY 0.00000 -2.61521 0.00000 1.73634 2.33791
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 1.10449 0.00000 0.25229 0.00000 0.00000
12 7PY 0.00000 -1.10449 0.00000 0.25229 0.23154
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.37282 0.00000 0.26274 0.00000 0.00000
16 8D-1 0.00000 -0.37282 0.00000 0.26274 -0.15916
17 8D+2 0.00000 -0.12533 0.00000 -0.61034 -0.34867
18 8D-2 0.12533 0.00000 -0.61034 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.25308 0.00000 0.32066 0.00000 0.00000
21 9D-1 0.00000 -0.25308 0.00000 0.32066 1.02556
22 9D+2 0.00000 1.57820 0.00000 0.59449 -0.24448
23 9D-2 -1.57820 0.00000 0.59449 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.40336 0.00000 0.07934 0.00000 0.00000
26 10F-1 0.00000 0.40336 0.00000 0.07934 0.18293
27 10F+2 0.00000 -0.19149 0.00000 0.06584 -0.26405
28 10F-2 0.19149 0.00000 0.06584 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX -0.49589 0.00000 -0.38719 0.00000 0.00000
36 5PY 0.00000 0.49589 0.00000 -0.38719 0.43202
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 2.61521 0.00000 1.73634 0.00000 0.00000
39 6PY 0.00000 -2.61521 0.00000 1.73634 -2.33791
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 1.10449 0.00000 0.25229 0.00000 0.00000
42 7PY 0.00000 -1.10449 0.00000 0.25229 -0.23154
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 -0.37282 0.00000 -0.26274 0.00000 0.00000
46 8D-1 0.00000 0.37282 0.00000 -0.26274 -0.15916
47 8D+2 0.00000 0.12533 0.00000 0.61034 -0.34867
48 8D-2 -0.12533 0.00000 0.61034 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 -0.25308 0.00000 -0.32066 0.00000 0.00000
51 9D-1 0.00000 0.25308 0.00000 -0.32066 1.02556
52 9D+2 0.00000 -1.57820 0.00000 -0.59449 -0.24448
53 9D-2 1.57820 0.00000 -0.59449 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 -0.40336 0.00000 0.07934 0.00000 0.00000
56 10F-1 0.00000 0.40336 0.00000 0.07934 -0.18293
57 10F+2 0.00000 -0.19149 0.00000 0.06584 0.26405
58 10F-2 0.19149 0.00000 0.06584 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.07565 0.00000 0.05990 -0.15744
62 2S 0.00000 3.01097 0.00000 -1.17549 -1.99678
63 3S 0.00000 0.62489 0.00000 -0.35886 -0.24535
64 4PX 0.14136 0.00000 -0.05226 0.00000 0.00000
65 4PY 0.00000 -0.03286 0.00000 -0.34756 -0.09095
66 4PZ 0.00000 0.15064 0.00000 -0.01976 -0.06177
67 5PX 0.00161 0.00000 -0.38843 0.00000 0.00000
68 5PY 0.00000 -1.08221 0.00000 1.11529 1.25084
69 5PZ 0.00000 -1.03024 0.00000 0.27100 0.22547
70 6D 0 0.00000 -0.13618 0.00000 0.01647 0.37778
71 6D+1 0.02088 0.00000 0.06404 0.00000 0.00000
72 6D-1 0.00000 0.14740 0.00000 -0.02576 -0.19603
73 6D+2 0.00000 0.02293 0.00000 0.06696 -0.06354
74 6D-2 -0.13952 0.00000 0.14418 0.00000 0.00000
75 4 H 1S -0.06552 0.03783 -0.05188 -0.02995 0.07872
76 2S 2.60758 -1.50549 1.01801 0.58775 0.99839
77 3S 0.54117 -0.31244 0.31078 0.17943 0.12268
78 4PX 0.05998 0.04698 -0.27374 -0.12787 0.01115
79 4PY -0.04698 -0.11423 -0.12787 -0.12609 -0.11026
80 4PZ 0.13046 -0.07532 0.01712 0.00988 0.03088
81 5PX 0.81206 -0.46791 0.73936 0.65113 0.61053
82 5PY 0.46791 -0.27176 0.65113 -0.01250 0.19336
83 5PZ -0.89221 0.51512 -0.23469 -0.13550 -0.11273
84 6D 0 -0.11793 0.06809 -0.01427 -0.00824 -0.18889
85 6D+1 -0.10533 0.07287 -0.00331 -0.03888 -0.11124
86 6D-1 -0.07287 0.02119 -0.03888 0.04159 -0.00336
87 6D+2 0.05049 0.11037 -0.03344 0.12487 0.01021
88 6D-2 -0.05208 -0.05049 0.08626 -0.03344 -0.04258
89 5 H 1S 0.06552 0.03783 0.05188 -0.02995 0.07872
90 2S -2.60758 -1.50549 -1.01801 0.58775 0.99839
91 3S -0.54117 -0.31244 -0.31078 0.17943 0.12268
92 4PX 0.05998 -0.04698 -0.27374 0.12787 -0.01115
93 4PY 0.04698 -0.11423 0.12787 -0.12609 -0.11026
94 4PZ -0.13046 -0.07532 -0.01712 0.00988 0.03088
95 5PX 0.81206 0.46791 0.73936 -0.65113 -0.61053
96 5PY -0.46791 -0.27176 -0.65113 -0.01250 0.19336
97 5PZ 0.89221 0.51512 0.23469 -0.13550 -0.11273
98 6D 0 0.11793 0.06809 0.01427 -0.00824 -0.18889
99 6D+1 -0.10533 -0.07287 -0.00331 0.03888 0.11124
100 6D-1 0.07287 0.02119 0.03888 0.04159 -0.00336
101 6D+2 -0.05049 0.11037 0.03344 0.12487 0.01021
102 6D-2 -0.05208 0.05049 0.08626 0.03344 0.04258
103 6 H 1S 0.00000 0.07565 0.00000 -0.05990 -0.15744
104 2S 0.00000 -3.01097 0.00000 1.17549 -1.99678
105 3S 0.00000 -0.62489 0.00000 0.35886 -0.24535
106 4PX 0.14136 0.00000 -0.05226 0.00000 0.00000
107 4PY 0.00000 -0.03286 0.00000 -0.34756 0.09095
108 4PZ 0.00000 0.15064 0.00000 -0.01976 0.06177
109 5PX 0.00161 0.00000 -0.38843 0.00000 0.00000
110 5PY 0.00000 -1.08221 0.00000 1.11529 -1.25084
111 5PZ 0.00000 -1.03024 0.00000 0.27100 -0.22547
112 6D 0 0.00000 0.13618 0.00000 -0.01647 0.37778
113 6D+1 -0.02088 0.00000 -0.06404 0.00000 0.00000
114 6D-1 0.00000 -0.14740 0.00000 0.02576 -0.19603
115 6D+2 0.00000 -0.02293 0.00000 -0.06696 -0.06354
116 6D-2 0.13952 0.00000 -0.14418 0.00000 0.00000
117 7 H 1S -0.06552 -0.03783 -0.05188 0.02995 0.07872
118 2S 2.60758 1.50549 1.01801 -0.58775 0.99839
119 3S 0.54117 0.31244 0.31078 -0.17943 0.12268
120 4PX 0.05998 -0.04698 -0.27374 0.12787 0.01115
121 4PY 0.04698 -0.11423 0.12787 -0.12609 0.11026
122 4PZ -0.13046 -0.07532 -0.01712 0.00988 -0.03088
123 5PX 0.81206 0.46791 0.73936 -0.65113 0.61053
124 5PY -0.46791 -0.27176 -0.65113 -0.01250 -0.19336
125 5PZ 0.89221 0.51512 0.23469 -0.13550 0.11273
126 6D 0 -0.11793 -0.06809 -0.01427 0.00824 -0.18889
127 6D+1 0.10533 0.07287 0.00331 -0.03888 0.11124
128 6D-1 -0.07287 -0.02119 -0.03888 -0.04159 -0.00336
129 6D+2 0.05049 -0.11037 -0.03344 -0.12487 0.01021
130 6D-2 0.05208 -0.05049 -0.08626 -0.03344 0.04258
131 8 H 1S 0.06552 -0.03783 0.05188 0.02995 0.07872
132 2S -2.60758 1.50549 -1.01801 -0.58775 0.99839
133 3S -0.54117 0.31244 -0.31078 -0.17943 0.12268
134 4PX 0.05998 0.04698 -0.27374 -0.12787 -0.01115
135 4PY -0.04698 -0.11423 -0.12787 -0.12609 0.11026
136 4PZ 0.13046 -0.07532 0.01712 0.00988 -0.03088
137 5PX 0.81206 -0.46791 0.73936 0.65113 -0.61053
138 5PY 0.46791 -0.27176 0.65113 -0.01250 -0.19336
139 5PZ -0.89221 0.51512 -0.23469 -0.13550 0.11273
140 6D 0 0.11793 -0.06809 0.01427 0.00824 -0.18889
141 6D+1 0.10533 -0.07287 0.00331 0.03888 -0.11124
142 6D-1 0.07287 -0.02119 0.03888 -0.04159 -0.00336
143 6D+2 -0.05049 -0.11037 0.03344 -0.12487 0.01021
144 6D-2 0.05208 0.05049 -0.08626 0.03344 -0.04258
86 87 88 89 90
(EG)--V (A1U)--V (A2G)--V (EG)--V (EG)--V
Eigenvalues -- 3.56822 3.62421 3.65417 3.74764 3.74764
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX -0.43202 0.00000 0.00000 0.00000 -0.39632
6 5PY 0.00000 0.00000 0.00000 -0.39632 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 2.33791 0.00000 0.00000 0.00000 2.83228
9 6PY 0.00000 0.00000 0.00000 2.83228 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.23154 0.00000 0.00000 0.00000 0.38724
12 7PY 0.00000 0.00000 0.00000 0.38724 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 -0.15916 0.00000 0.00000 0.00000 0.16737
16 8D-1 0.00000 0.00000 0.00000 0.16737 0.00000
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(A1G)--V (EU)--V (EU)--V (A2U)--V (EU)--V
Eigenvalues -- 3.77235 3.78538 3.78538 3.88069 3.88261
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(EU)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 3.88261 4.05470 4.05470 4.10280 4.10280
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50 9D+1 0.00000 0.42448 0.00000 0.82791 0.00000
51 9D-1 -0.90246 0.00000 -0.42448 0.00000 -0.82791
52 9D+2 0.14108 0.00000 -0.23388 0.00000 -0.14967
53 9D-2 0.00000 0.23388 0.00000 0.14967 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 -0.15989 0.00000 -0.27202 0.00000
56 10F-1 -0.01699 0.00000 0.15989 0.00000 0.27202
57 10F+2 -0.12552 0.00000 0.25573 0.00000 0.14283
58 10F-2 0.00000 -0.25573 0.00000 -0.14283 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.19220 0.00000 0.10016 0.00000 -0.17050
62 2S -1.15722 0.00000 -0.21879 0.00000 0.93588
63 3S -0.30915 0.00000 -0.24922 0.00000 0.02026
64 4PX 0.00000 -0.59053 0.00000 0.05178 0.00000
65 4PY -0.00726 0.00000 -0.09939 0.00000 0.13425
66 4PZ -0.22112 0.00000 0.14884 0.00000 -0.55836
67 5PX 0.00000 0.64619 0.00000 -0.32669 0.00000
68 5PY 0.65411 0.00000 0.08119 0.00000 -0.46761
69 5PZ 0.15934 0.00000 -0.22694 0.00000 0.53115
70 6D 0 0.25370 0.00000 0.06232 0.00000 -0.04215
71 6D+1 0.00000 0.16519 0.00000 -0.20347 0.00000
72 6D-1 -0.30719 0.00000 0.15080 0.00000 -0.22443
73 6D+2 -0.05151 0.00000 0.12772 0.00000 -0.04595
74 6D-2 0.00000 -0.21944 0.00000 0.11017 0.00000
75 4 H 1S 0.09610 0.08674 -0.05008 -0.14766 0.08525
76 2S 0.57861 -0.18948 0.10939 0.81050 -0.46794
77 3S 0.15458 -0.21583 0.12461 0.01754 -0.01013
78 4PX 0.00509 -0.07309 -0.29875 -0.08775 0.08055
79 4PY -0.01608 0.29875 0.41805 -0.08055 -0.00527
80 4PZ 0.11056 0.12890 -0.07442 -0.48355 0.27918
81 5PX 0.37358 0.10065 0.31497 0.26904 -0.34394
82 5PY 0.00705 -0.31497 -0.46435 0.34394 0.12811
83 5PZ -0.07967 -0.19654 0.11347 0.45999 -0.26557
84 6D 0 -0.12685 0.05397 -0.03116 -0.03650 0.02107
85 6D+1 0.00225 -0.07180 0.13683 0.11745 -0.18529
86 6D-1 -0.31109 -0.13683 -0.08619 0.18529 0.09650
87 6D+2 0.07252 0.03972 0.19651 -0.02781 -0.09411
88 6D-2 -0.07161 -0.15065 -0.03972 0.06201 0.02781
89 5 H 1S 0.09610 -0.08674 -0.05008 0.14766 0.08525
90 2S 0.57861 0.18948 0.10939 -0.81050 -0.46794
91 3S 0.15458 0.21583 0.12461 -0.01754 -0.01013
92 4PX -0.00509 -0.07309 0.29875 -0.08775 -0.08055
93 4PY -0.01608 -0.29875 0.41805 0.08055 -0.00527
94 4PZ 0.11056 -0.12890 -0.07442 0.48355 0.27918
95 5PX -0.37358 0.10065 -0.31497 0.26904 0.34394
96 5PY 0.00705 0.31497 -0.46435 -0.34394 0.12811
97 5PZ -0.07967 0.19654 0.11347 -0.45999 -0.26557
98 6D 0 -0.12685 -0.05397 -0.03116 0.03650 0.02107
99 6D+1 -0.00225 -0.07180 -0.13683 0.11745 0.18529
100 6D-1 -0.31109 0.13683 -0.08619 -0.18529 0.09650
101 6D+2 0.07252 -0.03972 0.19651 0.02781 -0.09411
102 6D-2 0.07161 -0.15065 0.03972 0.06201 -0.02781
103 6 H 1S 0.19220 0.00000 -0.10016 0.00000 -0.17050
104 2S 1.15722 0.00000 0.21879 0.00000 0.93588
105 3S 0.30915 0.00000 0.24922 0.00000 0.02026
106 4PX 0.00000 -0.59053 0.00000 -0.05178 0.00000
107 4PY -0.00726 0.00000 -0.09939 0.00000 -0.13425
108 4PZ -0.22112 0.00000 0.14884 0.00000 0.55836
109 5PX 0.00000 0.64619 0.00000 0.32669 0.00000
110 5PY 0.65411 0.00000 0.08119 0.00000 0.46761
111 5PZ 0.15934 0.00000 -0.22694 0.00000 -0.53115
112 6D 0 -0.25370 0.00000 -0.06232 0.00000 -0.04215
113 6D+1 0.00000 -0.16519 0.00000 -0.20347 0.00000
114 6D-1 0.30719 0.00000 -0.15080 0.00000 -0.22443
115 6D+2 0.05151 0.00000 -0.12772 0.00000 -0.04595
116 6D-2 0.00000 0.21944 0.00000 0.11017 0.00000
117 7 H 1S -0.09610 0.08674 0.05008 0.14766 0.08525
118 2S -0.57861 -0.18948 -0.10939 -0.81050 -0.46794
119 3S -0.15458 -0.21583 -0.12461 -0.01754 -0.01013
120 4PX -0.00509 -0.07309 0.29875 0.08775 0.08055
121 4PY -0.01608 -0.29875 0.41805 -0.08055 0.00527
122 4PZ 0.11056 -0.12890 -0.07442 -0.48355 -0.27918
123 5PX -0.37358 0.10065 -0.31497 -0.26904 -0.34394
124 5PY 0.00705 0.31497 -0.46435 0.34394 -0.12811
125 5PZ -0.07967 0.19654 0.11347 0.45999 0.26557
126 6D 0 0.12685 0.05397 0.03116 0.03650 0.02107
127 6D+1 0.00225 0.07180 0.13683 0.11745 0.18529
128 6D-1 0.31109 -0.13683 0.08619 -0.18529 0.09650
129 6D+2 -0.07252 0.03972 -0.19651 0.02781 -0.09411
130 6D-2 -0.07161 0.15065 -0.03972 0.06201 -0.02781
131 8 H 1S -0.09610 -0.08674 0.05008 -0.14766 0.08525
132 2S -0.57861 0.18948 -0.10939 0.81050 -0.46794
133 3S -0.15458 0.21583 -0.12461 0.01754 -0.01013
134 4PX 0.00509 -0.07309 -0.29875 0.08775 -0.08055
135 4PY -0.01608 0.29875 0.41805 0.08055 0.00527
136 4PZ 0.11056 0.12890 -0.07442 0.48355 -0.27918
137 5PX 0.37358 0.10065 0.31497 -0.26904 0.34394
138 5PY 0.00705 -0.31497 -0.46435 -0.34394 -0.12811
139 5PZ -0.07967 -0.19654 0.11347 -0.45999 0.26557
140 6D 0 0.12685 -0.05397 0.03116 -0.03650 0.02107
141 6D+1 -0.00225 0.07180 -0.13683 0.11745 -0.18529
142 6D-1 0.31109 0.13683 0.08619 0.18529 0.09650
143 6D+2 -0.07252 -0.03972 -0.19651 -0.02781 -0.09411
144 6D-2 0.07161 0.15065 0.03972 0.06201 0.02781
101 102 103 104 105
(A2U)--V (A1G)--V (EG)--V (EG)--V (A1G)--V
Eigenvalues -- 4.12771 4.13463 4.22727 4.22727 4.31992
1 1 C 1S 0.01544 0.07342 0.00000 0.00000 -0.01331
2 2S 0.07101 -0.21160 0.00000 0.00000 -0.19392
3 3S 0.00779 -0.22887 0.00000 0.00000 -0.10820
4 4S 1.20128 0.26978 0.00000 0.00000 0.66061
5 5PX 0.00000 0.00000 0.00000 0.01421 0.00000
6 5PY 0.00000 0.00000 0.01421 0.00000 0.00000
7 5PZ 0.01708 0.50153 0.00000 0.00000 0.11668
8 6PX 0.00000 0.00000 0.00000 0.67077 0.00000
9 6PY 0.00000 0.00000 0.67077 0.00000 0.00000
10 6PZ 0.28671 0.05549 0.00000 0.00000 0.29113
11 7PX 0.00000 0.00000 0.00000 0.14769 0.00000
12 7PY 0.00000 0.00000 0.14769 0.00000 0.00000
13 7PZ 0.59443 0.05741 0.00000 0.00000 -0.64652
14 8D 0 0.03703 -0.42914 0.00000 0.00000 -0.18075
15 8D+1 0.00000 0.00000 0.00000 -0.33781 0.00000
16 8D-1 0.00000 0.00000 -0.33781 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.18915 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.18915 0.00000
19 9D 0 -0.01316 1.03084 0.00000 0.00000 0.55269
20 9D+1 0.00000 0.00000 0.00000 2.31409 0.00000
21 9D-1 0.00000 0.00000 2.31409 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.39339 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.39339 0.00000
24 10F 0 -0.16522 -0.45491 0.00000 0.00000 -0.01020
25 10F+1 0.00000 0.00000 0.00000 -0.42216 0.00000
26 10F-1 0.00000 0.00000 -0.42216 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.03767 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.03767 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.24537 0.11950 0.00000 0.00000 -0.27061
31 2 C 1S -0.01544 0.07342 0.00000 0.00000 -0.01331
32 2S -0.07101 -0.21160 0.00000 0.00000 -0.19392
33 3S -0.00779 -0.22887 0.00000 0.00000 -0.10820
34 4S -1.20128 0.26978 0.00000 0.00000 0.66061
35 5PX 0.00000 0.00000 0.00000 -0.01421 0.00000
36 5PY 0.00000 0.00000 -0.01421 0.00000 0.00000
37 5PZ 0.01708 -0.50153 0.00000 0.00000 -0.11668
38 6PX 0.00000 0.00000 0.00000 -0.67077 0.00000
39 6PY 0.00000 0.00000 -0.67077 0.00000 0.00000
40 6PZ 0.28671 -0.05549 0.00000 0.00000 -0.29113
41 7PX 0.00000 0.00000 0.00000 -0.14769 0.00000
42 7PY 0.00000 0.00000 -0.14769 0.00000 0.00000
43 7PZ 0.59443 -0.05741 0.00000 0.00000 0.64652
44 8D 0 -0.03703 -0.42914 0.00000 0.00000 -0.18075
45 8D+1 0.00000 0.00000 0.00000 -0.33781 0.00000
46 8D-1 0.00000 0.00000 -0.33781 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.18915 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 -0.18915 0.00000
49 9D 0 0.01316 1.03084 0.00000 0.00000 0.55269
50 9D+1 0.00000 0.00000 0.00000 2.31409 0.00000
51 9D-1 0.00000 0.00000 2.31409 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.39339 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 -0.39339 0.00000
54 10F 0 -0.16522 0.45491 0.00000 0.00000 0.01020
55 10F+1 0.00000 0.00000 0.00000 0.42216 0.00000
56 10F-1 0.00000 0.00000 0.42216 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.03767 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.03767 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.24537 -0.11950 0.00000 0.00000 0.27061
61 3 H 1S 0.12494 -0.03299 -0.10413 0.00000 0.04525
62 2S -0.47334 0.17024 -1.74280 0.00000 -0.29748
63 3S -0.24353 -0.11226 -0.12962 0.00000 -0.04662
64 4PX 0.00000 0.00000 0.00000 -0.03460 0.00000
65 4PY -0.20363 -0.27766 0.00408 0.00000 0.16147
66 4PZ 0.38444 0.07576 -0.19844 0.00000 -0.30766
67 5PX 0.00000 0.00000 0.00000 -0.17731 0.00000
68 5PY 0.28492 0.32673 0.82327 0.00000 0.04067
69 5PZ -0.34331 -0.28649 0.06161 0.00000 0.32505
70 6D 0 0.24968 0.03698 -0.02180 0.00000 -0.26393
71 6D+1 0.00000 0.00000 0.00000 -0.53968 0.00000
72 6D-1 -0.00153 0.02732 -0.12488 0.00000 0.15617
73 6D+2 -0.09716 0.18615 0.00454 0.00000 0.19887
74 6D-2 0.00000 0.00000 0.00000 0.13356 0.00000
75 4 H 1S 0.12494 -0.03299 0.05207 0.09018 0.04525
76 2S -0.47334 0.17024 0.87140 1.50931 -0.29748
77 3S -0.24353 -0.11226 0.06481 0.11226 -0.04662
78 4PX 0.17635 0.24046 0.01675 -0.00559 -0.13984
79 4PY 0.10182 0.13883 -0.02493 0.01675 -0.08073
80 4PZ 0.38444 0.07576 0.09922 0.17185 -0.30766
81 5PX -0.24675 -0.28295 0.43326 0.57312 -0.03523
82 5PY -0.14246 -0.16336 0.07283 0.43326 -0.02034
83 5PZ -0.34331 -0.28649 -0.03081 -0.05336 0.32505
84 6D 0 0.24968 0.03698 0.01090 0.01888 -0.26393
85 6D+1 0.00133 -0.02366 0.17962 -0.22858 -0.13525
86 6D-1 0.00077 -0.01366 -0.43598 0.17962 -0.07809
87 6D+2 0.04858 -0.09308 0.10131 -0.05587 -0.09943
88 6D-2 0.08414 -0.16121 -0.05587 0.03680 -0.17222
89 5 H 1S 0.12494 -0.03299 0.05207 -0.09018 0.04525
90 2S -0.47334 0.17024 0.87140 -1.50931 -0.29748
91 3S -0.24353 -0.11226 0.06481 -0.11226 -0.04662
92 4PX -0.17635 -0.24046 -0.01675 -0.00559 0.13984
93 4PY 0.10182 0.13883 -0.02493 -0.01675 -0.08073
94 4PZ 0.38444 0.07576 0.09922 -0.17185 -0.30766
95 5PX 0.24675 0.28295 -0.43326 0.57312 0.03523
96 5PY -0.14246 -0.16336 0.07283 -0.43326 -0.02034
97 5PZ -0.34331 -0.28649 -0.03081 0.05336 0.32505
98 6D 0 0.24968 0.03698 0.01090 -0.01888 -0.26393
99 6D+1 -0.00133 0.02366 -0.17962 -0.22858 0.13525
100 6D-1 0.00077 -0.01366 -0.43598 -0.17962 -0.07809
101 6D+2 0.04858 -0.09308 0.10131 0.05587 -0.09943
102 6D-2 -0.08414 0.16121 0.05587 0.03680 0.17222
103 6 H 1S -0.12494 -0.03299 -0.10413 0.00000 0.04525
104 2S 0.47334 0.17024 -1.74280 0.00000 -0.29748
105 3S 0.24353 -0.11226 -0.12962 0.00000 -0.04662
106 4PX 0.00000 0.00000 0.00000 0.03460 0.00000
107 4PY -0.20363 0.27766 -0.00408 0.00000 -0.16147
108 4PZ 0.38444 -0.07576 0.19844 0.00000 0.30766
109 5PX 0.00000 0.00000 0.00000 0.17731 0.00000
110 5PY 0.28492 -0.32673 -0.82327 0.00000 -0.04067
111 5PZ -0.34331 0.28649 -0.06161 0.00000 -0.32505
112 6D 0 -0.24968 0.03698 -0.02180 0.00000 -0.26393
113 6D+1 0.00000 0.00000 0.00000 -0.53968 0.00000
114 6D-1 0.00153 0.02732 -0.12488 0.00000 0.15617
115 6D+2 0.09716 0.18615 0.00454 0.00000 0.19887
116 6D-2 0.00000 0.00000 0.00000 0.13356 0.00000
117 7 H 1S -0.12494 -0.03299 0.05207 -0.09018 0.04525
118 2S 0.47334 0.17024 0.87140 -1.50931 -0.29748
119 3S 0.24353 -0.11226 0.06481 -0.11226 -0.04662
120 4PX -0.17635 0.24046 0.01675 0.00559 -0.13984
121 4PY 0.10182 -0.13883 0.02493 0.01675 0.08073
122 4PZ 0.38444 -0.07576 -0.09922 0.17185 0.30766
123 5PX 0.24675 -0.28295 0.43326 -0.57312 -0.03523
124 5PY -0.14246 0.16336 -0.07283 0.43326 0.02034
125 5PZ -0.34331 0.28649 0.03081 -0.05336 -0.32505
126 6D 0 -0.24968 0.03698 0.01090 -0.01888 -0.26393
127 6D+1 0.00133 0.02366 -0.17962 -0.22858 0.13525
128 6D-1 -0.00077 -0.01366 -0.43598 -0.17962 -0.07809
129 6D+2 -0.04858 -0.09308 0.10131 0.05587 -0.09943
130 6D-2 0.08414 0.16121 0.05587 0.03680 0.17222
131 8 H 1S -0.12494 -0.03299 0.05207 0.09018 0.04525
132 2S 0.47334 0.17024 0.87140 1.50931 -0.29748
133 3S 0.24353 -0.11226 0.06481 0.11226 -0.04662
134 4PX 0.17635 -0.24046 -0.01675 0.00559 0.13984
135 4PY 0.10182 -0.13883 0.02493 -0.01675 0.08073
136 4PZ 0.38444 -0.07576 -0.09922 -0.17185 0.30766
137 5PX -0.24675 0.28295 -0.43326 -0.57312 0.03523
138 5PY -0.14246 0.16336 -0.07283 -0.43326 0.02034
139 5PZ -0.34331 0.28649 0.03081 0.05336 -0.32505
140 6D 0 -0.24968 0.03698 0.01090 0.01888 -0.26393
141 6D+1 -0.00133 -0.02366 0.17962 -0.22858 -0.13525
142 6D-1 -0.00077 -0.01366 -0.43598 0.17962 -0.07809
143 6D+2 -0.04858 -0.09308 0.10131 -0.05587 -0.09943
144 6D-2 -0.08414 -0.16121 -0.05587 0.03680 -0.17222
106 107 108 109 110
(EG)--V (EG)--V (A2U)--V (A1U)--V (EU)--V
Eigenvalues -- 4.33595 4.33595 4.38695 4.38938 4.42304
1 1 C 1S 0.00000 0.00000 0.22959 0.00000 0.00000
2 2S 0.00000 0.00000 0.28080 0.00000 0.00000
3 3S 0.00000 0.00000 -0.16974 0.00000 0.00000
4 4S 0.00000 0.00000 -0.14912 0.00000 0.00000
5 5PX 0.09547 0.00000 0.00000 0.00000 0.04543
6 5PY 0.00000 0.09547 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.59738 0.00000 0.00000
8 6PX 0.31759 0.00000 0.00000 0.00000 0.92116
9 6PY 0.00000 0.31759 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 2.76546 0.00000 0.00000
11 7PX 1.21080 0.00000 0.00000 0.00000 -0.02498
12 7PY 0.00000 1.21080 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.87727 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.38669 0.00000 0.00000
15 8D+1 -0.15963 0.00000 0.00000 0.00000 -0.12301
16 8D-1 0.00000 -0.15963 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.03258 0.00000 0.00000 0.00000
18 8D-2 -0.03258 0.00000 0.00000 0.00000 -0.00739
19 9D 0 0.00000 0.00000 -1.18487 0.00000 0.00000
20 9D+1 0.77782 0.00000 0.00000 0.00000 0.49104
21 9D-1 0.00000 0.77782 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.31184 0.00000 0.00000 0.00000
23 9D-2 0.31184 0.00000 0.00000 0.00000 0.31448
24 10F 0 0.00000 0.00000 0.40987 0.00000 0.00000
25 10F+1 -0.01657 0.00000 0.00000 0.00000 -0.24801
26 10F-1 0.00000 -0.01657 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.03361 0.00000 0.00000 0.00000
28 10F-2 -0.03361 0.00000 0.00000 0.00000 -0.42875
29 10F+3 0.00000 0.00000 0.00000 -0.13923 0.00000
30 10F-3 0.00000 0.00000 0.18642 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.22959 0.00000 0.00000
32 2S 0.00000 0.00000 -0.28080 0.00000 0.00000
33 3S 0.00000 0.00000 0.16974 0.00000 0.00000
34 4S 0.00000 0.00000 0.14912 0.00000 0.00000
35 5PX -0.09547 0.00000 0.00000 0.00000 0.04543
36 5PY 0.00000 -0.09547 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.59738 0.00000 0.00000
38 6PX -0.31759 0.00000 0.00000 0.00000 0.92116
39 6PY 0.00000 -0.31759 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 2.76546 0.00000 0.00000
41 7PX -1.21080 0.00000 0.00000 0.00000 -0.02498
42 7PY 0.00000 -1.21080 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.87727 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.38669 0.00000 0.00000
45 8D+1 -0.15963 0.00000 0.00000 0.00000 0.12301
46 8D-1 0.00000 -0.15963 0.00000 0.00000 0.00000
47 8D+2 0.00000 -0.03258 0.00000 0.00000 0.00000
48 8D-2 -0.03258 0.00000 0.00000 0.00000 0.00739
49 9D 0 0.00000 0.00000 1.18487 0.00000 0.00000
50 9D+1 0.77782 0.00000 0.00000 0.00000 -0.49104
51 9D-1 0.00000 0.77782 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.31184 0.00000 0.00000 0.00000
53 9D-2 0.31184 0.00000 0.00000 0.00000 -0.31448
54 10F 0 0.00000 0.00000 0.40987 0.00000 0.00000
55 10F+1 0.01657 0.00000 0.00000 0.00000 -0.24801
56 10F-1 0.00000 0.01657 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.03361 0.00000 0.00000 0.00000
58 10F-2 0.03361 0.00000 0.00000 0.00000 -0.42875
59 10F+3 0.00000 0.00000 0.00000 -0.13923 0.00000
60 10F-3 0.00000 0.00000 0.18642 0.00000 0.00000
61 3 H 1S 0.00000 0.02729 0.13633 0.00000 0.00000
62 2S 0.00000 -0.62174 -0.92889 0.00000 0.00000
63 3S 0.00000 -0.52210 -0.29854 0.00000 0.00000
64 4PX 0.72273 0.00000 0.00000 0.33206 0.08800
65 4PY 0.00000 -0.05820 -0.33262 0.00000 0.00000
66 4PZ 0.00000 -0.06517 -0.25632 0.00000 0.00000
67 5PX -0.94764 0.00000 0.00000 -0.40060 -0.27123
68 5PY 0.00000 0.28192 0.63120 0.00000 0.00000
69 5PZ 0.00000 -0.09906 0.33018 0.00000 0.00000
70 6D 0 0.00000 0.06689 0.07335 0.00000 0.00000
71 6D+1 0.10031 0.00000 0.00000 0.03307 0.37913
72 6D-1 0.00000 -0.08123 -0.05019 0.00000 0.00000
73 6D+2 0.00000 0.03949 -0.14080 0.00000 0.00000
74 6D-2 0.25511 0.00000 0.00000 0.41871 0.05469
75 4 H 1S -0.02363 -0.01365 0.13633 0.00000 0.09984
76 2S 0.53845 0.31087 -0.92889 0.00000 0.48617
77 3S 0.45215 0.26105 -0.29854 0.00000 0.04127
78 4PX 0.13703 -0.33815 0.28806 -0.16603 -0.10677
79 4PY -0.33815 0.52750 0.16631 0.28758 -0.11245
80 4PZ 0.05644 0.03259 -0.25632 0.00000 -0.24613
81 5PX -0.02547 0.53242 -0.54664 0.20030 0.40725
82 5PY 0.53242 -0.64025 -0.31560 -0.34693 0.39172
83 5PZ 0.08579 0.04953 0.33018 0.00000 0.21362
84 6D 0 -0.05793 -0.03344 0.07335 0.00000 -0.33148
85 6D+1 -0.03585 -0.07861 0.04347 -0.01653 0.03297
86 6D-1 -0.07861 0.05492 0.02509 0.02864 -0.19986
87 6D+2 -0.09337 0.20121 0.07040 0.36261 0.02306
88 6D-2 0.09339 -0.09337 0.12193 -0.20936 0.09463
89 5 H 1S 0.02363 -0.01365 0.13633 0.00000 -0.09984
90 2S -0.53845 0.31087 -0.92889 0.00000 -0.48617
91 3S -0.45215 0.26105 -0.29854 0.00000 -0.04127
92 4PX 0.13703 0.33815 -0.28806 -0.16603 -0.10677
93 4PY 0.33815 0.52750 0.16631 -0.28758 0.11245
94 4PZ -0.05644 0.03259 -0.25632 0.00000 0.24613
95 5PX -0.02547 -0.53242 0.54664 0.20030 0.40725
96 5PY -0.53242 -0.64025 -0.31560 0.34693 -0.39172
97 5PZ -0.08579 0.04953 0.33018 0.00000 -0.21362
98 6D 0 0.05793 -0.03344 0.07335 0.00000 0.33148
99 6D+1 -0.03585 0.07861 -0.04347 -0.01653 0.03297
100 6D-1 0.07861 0.05492 0.02509 -0.02864 0.19986
101 6D+2 0.09337 0.20121 0.07040 -0.36261 -0.02306
102 6D-2 0.09339 0.09337 -0.12193 -0.20936 0.09463
103 6 H 1S 0.00000 0.02729 -0.13633 0.00000 0.00000
104 2S 0.00000 -0.62174 0.92889 0.00000 0.00000
105 3S 0.00000 -0.52210 0.29854 0.00000 0.00000
106 4PX -0.72273 0.00000 0.00000 0.33206 0.08800
107 4PY 0.00000 0.05820 -0.33262 0.00000 0.00000
108 4PZ 0.00000 0.06517 -0.25632 0.00000 0.00000
109 5PX 0.94764 0.00000 0.00000 -0.40060 -0.27123
110 5PY 0.00000 -0.28192 0.63120 0.00000 0.00000
111 5PZ 0.00000 0.09906 0.33018 0.00000 0.00000
112 6D 0 0.00000 0.06689 -0.07335 0.00000 0.00000
113 6D+1 0.10031 0.00000 0.00000 -0.03307 -0.37913
114 6D-1 0.00000 -0.08123 0.05019 0.00000 0.00000
115 6D+2 0.00000 0.03949 0.14080 0.00000 0.00000
116 6D-2 0.25511 0.00000 0.00000 -0.41871 -0.05469
117 7 H 1S 0.02363 -0.01365 -0.13633 0.00000 0.09984
118 2S -0.53845 0.31087 0.92889 0.00000 0.48617
119 3S -0.45215 0.26105 0.29854 0.00000 0.04127
120 4PX -0.13703 -0.33815 -0.28806 -0.16603 -0.10677
121 4PY -0.33815 -0.52750 0.16631 -0.28758 0.11245
122 4PZ 0.05644 -0.03259 -0.25632 0.00000 0.24613
123 5PX 0.02547 0.53242 0.54664 0.20030 0.40725
124 5PY 0.53242 0.64025 -0.31560 0.34693 -0.39172
125 5PZ 0.08579 -0.04953 0.33018 0.00000 -0.21362
126 6D 0 0.05793 -0.03344 -0.07335 0.00000 -0.33148
127 6D+1 -0.03585 0.07861 0.04347 0.01653 -0.03297
128 6D-1 0.07861 0.05492 -0.02509 0.02864 -0.19986
129 6D+2 0.09337 0.20121 -0.07040 0.36261 0.02306
130 6D-2 0.09339 0.09337 0.12193 0.20936 -0.09463
131 8 H 1S -0.02363 -0.01365 -0.13633 0.00000 -0.09984
132 2S 0.53845 0.31087 0.92889 0.00000 -0.48617
133 3S 0.45215 0.26105 0.29854 0.00000 -0.04127
134 4PX -0.13703 0.33815 0.28806 -0.16603 -0.10677
135 4PY 0.33815 -0.52750 0.16631 0.28758 -0.11245
136 4PZ -0.05644 -0.03259 -0.25632 0.00000 -0.24613
137 5PX 0.02547 -0.53242 -0.54664 0.20030 0.40725
138 5PY -0.53242 0.64025 -0.31560 -0.34693 0.39172
139 5PZ -0.08579 -0.04953 0.33018 0.00000 0.21362
140 6D 0 -0.05793 -0.03344 -0.07335 0.00000 0.33148
141 6D+1 -0.03585 -0.07861 -0.04347 0.01653 -0.03297
142 6D-1 -0.07861 0.05492 -0.02509 -0.02864 0.19986
143 6D+2 -0.09337 0.20121 -0.07040 -0.36261 -0.02306
144 6D-2 0.09339 -0.09337 -0.12193 0.20936 -0.09463
111 112 113 114 115
(EU)--V (A2G)--V (A2U)--V (EU)--V (EU)--V
Eigenvalues -- 4.42304 4.45428 4.58589 4.62191 4.62191
1 1 C 1S 0.00000 0.00000 0.11256 0.00000 0.00000
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3 3S 0.00000 0.00000 -0.13588 0.00000 0.00000
4 4S 0.00000 0.00000 -0.40758 0.00000 0.00000
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6 5PY 0.04543 0.00000 0.00000 0.00000 0.06747
7 5PZ 0.00000 0.00000 -0.17578 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.05699 0.00000
9 6PY 0.92116 0.00000 0.00000 0.00000 0.05699
10 6PZ 0.00000 0.00000 1.50715 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.61567 0.00000
12 7PY -0.02498 0.00000 0.00000 0.00000 0.61567
13 7PZ 0.00000 0.00000 0.84663 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.05874 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.01193 0.00000
16 8D-1 -0.12301 0.00000 0.00000 0.00000 -0.01193
17 8D+2 -0.00739 0.00000 0.00000 0.00000 0.04170
18 8D-2 0.00000 0.00000 0.00000 0.04170 0.00000
19 9D 0 0.00000 0.00000 0.00708 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 -0.29095 0.00000
21 9D-1 0.49104 0.00000 0.00000 0.00000 -0.29095
22 9D+2 0.31448 0.00000 0.00000 0.00000 0.43274
23 9D-2 0.00000 0.00000 0.00000 0.43274 0.00000
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25 10F+1 0.00000 0.00000 0.00000 -0.09637 0.00000
26 10F-1 -0.24801 0.00000 0.00000 0.00000 -0.09637
27 10F+2 -0.42875 0.00000 0.00000 0.00000 -0.10518
28 10F-2 0.00000 0.00000 0.00000 -0.10518 0.00000
29 10F+3 0.00000 0.19710 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.08783 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.11256 0.00000 0.00000
32 2S 0.00000 0.00000 -0.03136 0.00000 0.00000
33 3S 0.00000 0.00000 0.13588 0.00000 0.00000
34 4S 0.00000 0.00000 0.40758 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.06747 0.00000
36 5PY 0.04543 0.00000 0.00000 0.00000 0.06747
37 5PZ 0.00000 0.00000 -0.17578 0.00000 0.00000
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39 6PY 0.92116 0.00000 0.00000 0.00000 0.05699
40 6PZ 0.00000 0.00000 1.50715 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.61567 0.00000
42 7PY -0.02498 0.00000 0.00000 0.00000 0.61567
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45 8D+1 0.00000 0.00000 0.00000 0.01193 0.00000
46 8D-1 0.12301 0.00000 0.00000 0.00000 0.01193
47 8D+2 0.00739 0.00000 0.00000 0.00000 -0.04170
48 8D-2 0.00000 0.00000 0.00000 -0.04170 0.00000
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51 9D-1 -0.49104 0.00000 0.00000 0.00000 0.29095
52 9D+2 -0.31448 0.00000 0.00000 0.00000 -0.43274
53 9D-2 0.00000 0.00000 0.00000 -0.43274 0.00000
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55 10F+1 0.00000 0.00000 0.00000 -0.09637 0.00000
56 10F-1 -0.24801 0.00000 0.00000 0.00000 -0.09637
57 10F+2 -0.42875 0.00000 0.00000 0.00000 -0.10518
58 10F-2 0.00000 0.00000 0.00000 -0.10518 0.00000
59 10F+3 0.00000 -0.19710 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 -0.08783 0.00000 0.00000
61 3 H 1S -0.11528 0.00000 0.10133 0.00000 0.12786
62 2S -0.56138 0.00000 -0.33991 0.00000 -0.01352
63 3S -0.04765 0.00000 -0.18739 0.00000 -0.43458
64 4PX 0.00000 -0.33340 0.00000 0.37188 0.00000
65 4PY -0.17169 0.00000 -0.21371 0.00000 0.06342
66 4PZ 0.28420 0.00000 0.14961 0.00000 -0.46807
67 5PX 0.00000 0.44277 0.00000 -0.57836 0.00000
68 5PY 0.63341 0.00000 0.36615 0.00000 -0.15556
69 5PZ -0.24666 0.00000 -0.30309 0.00000 0.60827
70 6D 0 0.38276 0.00000 -0.09972 0.00000 -0.25254
71 6D+1 0.00000 -0.07698 0.00000 0.32190 0.00000
72 6D-1 -0.08242 0.00000 0.34134 0.00000 -0.24125
73 6D+2 0.10794 0.00000 0.23454 0.00000 -0.08794
74 6D-2 0.00000 -0.43060 0.00000 0.17775 0.00000
75 4 H 1S 0.05764 0.00000 0.10133 -0.11073 -0.06393
76 2S 0.28069 0.00000 -0.33991 0.01171 0.00676
77 3S 0.02382 0.00000 -0.18739 0.37636 0.21729
78 4PX -0.11245 0.16670 0.18508 0.14053 -0.13357
79 4PY 0.02308 -0.28874 0.10686 -0.13357 0.29476
80 4PZ -0.14210 0.00000 0.14961 0.40536 0.23403
81 5PX 0.39172 -0.22139 -0.31709 -0.26126 0.18308
82 5PY -0.04507 0.38345 -0.18307 0.18308 -0.47266
83 5PZ 0.12333 0.00000 -0.30309 -0.52677 -0.30413
84 6D 0 -0.19138 0.00000 -0.09972 0.21871 0.12627
85 6D+1 -0.19986 0.03849 -0.29561 -0.10046 -0.24385
86 6D-1 0.26375 -0.06667 -0.17067 -0.24385 0.18111
87 6D+2 0.06800 -0.37291 -0.11727 -0.11505 0.11133
88 6D-2 0.02306 0.21530 -0.20312 -0.02152 -0.11505
89 5 H 1S 0.05764 0.00000 0.10133 0.11073 -0.06393
90 2S 0.28069 0.00000 -0.33991 -0.01171 0.00676
91 3S 0.02382 0.00000 -0.18739 -0.37636 0.21729
92 4PX 0.11245 0.16670 -0.18508 0.14053 0.13357
93 4PY 0.02308 0.28874 0.10686 0.13357 0.29476
94 4PZ -0.14210 0.00000 0.14961 -0.40536 0.23403
95 5PX -0.39172 -0.22139 0.31709 -0.26126 -0.18308
96 5PY -0.04507 -0.38345 -0.18307 -0.18308 -0.47266
97 5PZ 0.12333 0.00000 -0.30309 0.52677 -0.30413
98 6D 0 -0.19138 0.00000 -0.09972 -0.21871 0.12627
99 6D+1 0.19986 0.03849 0.29561 -0.10046 0.24385
100 6D-1 0.26375 0.06667 -0.17067 0.24385 0.18111
101 6D+2 0.06800 0.37291 -0.11727 0.11505 0.11133
102 6D-2 -0.02306 0.21530 0.20312 -0.02152 0.11505
103 6 H 1S 0.11528 0.00000 -0.10133 0.00000 -0.12786
104 2S 0.56138 0.00000 0.33991 0.00000 0.01352
105 3S 0.04765 0.00000 0.18739 0.00000 0.43458
106 4PX 0.00000 0.33340 0.00000 0.37188 0.00000
107 4PY -0.17169 0.00000 -0.21371 0.00000 0.06342
108 4PZ 0.28420 0.00000 0.14961 0.00000 -0.46807
109 5PX 0.00000 -0.44277 0.00000 -0.57836 0.00000
110 5PY 0.63341 0.00000 0.36615 0.00000 -0.15556
111 5PZ -0.24666 0.00000 -0.30309 0.00000 0.60827
112 6D 0 -0.38276 0.00000 0.09972 0.00000 0.25254
113 6D+1 0.00000 -0.07698 0.00000 -0.32190 0.00000
114 6D-1 0.08242 0.00000 -0.34134 0.00000 0.24125
115 6D+2 -0.10794 0.00000 -0.23454 0.00000 0.08794
116 6D-2 0.00000 -0.43060 0.00000 -0.17775 0.00000
117 7 H 1S -0.05764 0.00000 -0.10133 -0.11073 0.06393
118 2S -0.28069 0.00000 0.33991 0.01171 -0.00676
119 3S -0.02382 0.00000 0.18739 0.37636 -0.21729
120 4PX 0.11245 -0.16670 -0.18508 0.14053 0.13357
121 4PY 0.02308 -0.28874 0.10686 0.13357 0.29476
122 4PZ -0.14210 0.00000 0.14961 -0.40536 0.23403
123 5PX -0.39172 0.22139 0.31709 -0.26126 -0.18308
124 5PY -0.04507 0.38345 -0.18307 -0.18308 -0.47266
125 5PZ 0.12333 0.00000 -0.30309 0.52677 -0.30413
126 6D 0 0.19138 0.00000 0.09972 0.21871 -0.12627
127 6D+1 -0.19986 0.03849 -0.29561 0.10046 -0.24385
128 6D-1 -0.26375 0.06667 0.17067 -0.24385 -0.18111
129 6D+2 -0.06800 0.37291 0.11727 -0.11505 -0.11133
130 6D-2 0.02306 0.21530 -0.20312 0.02152 -0.11505
131 8 H 1S -0.05764 0.00000 -0.10133 0.11073 0.06393
132 2S -0.28069 0.00000 0.33991 -0.01171 -0.00676
133 3S -0.02382 0.00000 0.18739 -0.37636 -0.21729
134 4PX -0.11245 -0.16670 0.18508 0.14053 -0.13357
135 4PY 0.02308 0.28874 0.10686 -0.13357 0.29476
136 4PZ -0.14210 0.00000 0.14961 0.40536 0.23403
137 5PX 0.39172 0.22139 -0.31709 -0.26126 0.18308
138 5PY -0.04507 -0.38345 -0.18307 0.18308 -0.47266
139 5PZ 0.12333 0.00000 -0.30309 -0.52677 -0.30413
140 6D 0 0.19138 0.00000 0.09972 -0.21871 -0.12627
141 6D+1 0.19986 0.03849 0.29561 0.10046 0.24385
142 6D-1 -0.26375 -0.06667 0.17067 0.24385 -0.18111
143 6D+2 -0.06800 -0.37291 0.11727 0.11505 -0.11133
144 6D-2 -0.02306 0.21530 0.20312 0.02152 0.11505
116 117 118 119 120
(A1G)--V (EG)--V (EG)--V (A1G)--V (EU)--V
Eigenvalues -- 4.66077 4.67613 4.67613 4.86612 5.14891
1 1 C 1S 0.07201 0.00000 0.00000 -0.20150 0.00000
2 2S 0.53378 0.00000 0.00000 -0.05526 0.00000
3 3S 0.15245 0.00000 0.00000 0.40271 0.00000
4 4S 0.31290 0.00000 0.00000 -0.46294 0.00000
5 5PX 0.00000 -0.35595 0.00000 0.00000 -0.55050
6 5PY 0.00000 0.00000 -0.35595 0.00000 0.00000
7 5PZ -0.29034 0.00000 0.00000 0.15824 0.00000
8 6PX 0.00000 1.92591 0.00000 0.00000 1.91258
9 6PY 0.00000 0.00000 1.92591 0.00000 0.00000
10 6PZ 0.13205 0.00000 0.00000 0.61766 0.00000
11 7PX 0.00000 0.16477 0.00000 0.00000 0.32040
12 7PY 0.00000 0.00000 0.16477 0.00000 0.00000
13 7PZ 0.53148 0.00000 0.00000 0.18895 0.00000
14 8D 0 0.30983 0.00000 0.00000 -0.04126 0.00000
15 8D+1 0.00000 -0.19465 0.00000 0.00000 -0.10600
16 8D-1 0.00000 0.00000 -0.19465 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.06669 0.00000 0.00000
18 8D-2 0.00000 0.06669 0.00000 0.00000 0.15286
19 9D 0 -0.33349 0.00000 0.00000 0.54307 0.00000
20 9D+1 0.00000 -0.77988 0.00000 0.00000 0.74084
21 9D-1 0.00000 0.00000 -0.77988 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.48399 0.00000 0.00000
23 9D-2 0.00000 -0.48399 0.00000 0.00000 -0.47628
24 10F 0 0.55639 0.00000 0.00000 -0.19071 0.00000
25 10F+1 0.00000 0.23875 0.00000 0.00000 -0.38016
26 10F-1 0.00000 0.00000 0.23875 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.23585 0.00000 0.00000
28 10F-2 0.00000 0.23585 0.00000 0.00000 0.18079
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.29911 0.00000 0.00000 -0.11703 0.00000
31 2 C 1S 0.07201 0.00000 0.00000 -0.20150 0.00000
32 2S 0.53378 0.00000 0.00000 -0.05526 0.00000
33 3S 0.15245 0.00000 0.00000 0.40271 0.00000
34 4S 0.31290 0.00000 0.00000 -0.46294 0.00000
35 5PX 0.00000 0.35595 0.00000 0.00000 -0.55050
36 5PY 0.00000 0.00000 0.35595 0.00000 0.00000
37 5PZ 0.29034 0.00000 0.00000 -0.15824 0.00000
38 6PX 0.00000 -1.92591 0.00000 0.00000 1.91258
39 6PY 0.00000 0.00000 -1.92591 0.00000 0.00000
40 6PZ -0.13205 0.00000 0.00000 -0.61766 0.00000
41 7PX 0.00000 -0.16477 0.00000 0.00000 0.32040
42 7PY 0.00000 0.00000 -0.16477 0.00000 0.00000
43 7PZ -0.53148 0.00000 0.00000 -0.18895 0.00000
44 8D 0 0.30983 0.00000 0.00000 -0.04126 0.00000
45 8D+1 0.00000 -0.19465 0.00000 0.00000 0.10600
46 8D-1 0.00000 0.00000 -0.19465 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.06669 0.00000 0.00000
48 8D-2 0.00000 0.06669 0.00000 0.00000 -0.15286
49 9D 0 -0.33349 0.00000 0.00000 0.54307 0.00000
50 9D+1 0.00000 -0.77988 0.00000 0.00000 -0.74084
51 9D-1 0.00000 0.00000 -0.77988 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.48399 0.00000 0.00000
53 9D-2 0.00000 -0.48399 0.00000 0.00000 0.47628
54 10F 0 -0.55639 0.00000 0.00000 0.19071 0.00000
55 10F+1 0.00000 -0.23875 0.00000 0.00000 -0.38016
56 10F-1 0.00000 0.00000 -0.23875 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.23585 0.00000 0.00000
58 10F-2 0.00000 -0.23585 0.00000 0.00000 0.18079
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.29911 0.00000 0.00000 0.11703 0.00000
61 3 H 1S 0.02220 0.00000 0.08010 -0.16263 0.00000
62 2S -0.15908 0.00000 -0.96827 0.12975 0.00000
63 3S -0.11074 0.00000 0.08547 0.09618 0.00000
64 4PX 0.00000 -0.09907 0.00000 0.00000 -0.03493
65 4PY -0.30242 0.00000 0.18473 0.32047 0.00000
66 4PZ 0.23715 0.00000 -0.04537 0.28414 0.00000
67 5PX 0.00000 0.01515 0.00000 0.00000 -0.43682
68 5PY 0.25658 0.00000 0.12838 0.00398 0.00000
69 5PZ -0.15040 0.00000 0.68314 -0.53840 0.00000
70 6D 0 -0.18971 0.00000 -0.46210 0.21107 0.00000
71 6D+1 0.00000 0.06986 0.00000 0.00000 0.05280
72 6D-1 0.05465 0.00000 -0.36804 0.16527 0.00000
73 6D+2 0.15884 0.00000 -0.08060 0.32444 0.00000
74 6D-2 0.00000 0.25083 0.00000 0.00000 0.50629
75 4 H 1S 0.02220 -0.06937 -0.04005 -0.16263 0.30699
76 2S -0.15908 0.83854 0.48413 0.12975 0.96518
77 3S -0.11074 -0.07402 -0.04274 0.09618 -0.04478
78 4PX 0.26190 0.11378 0.12289 -0.27753 0.26456
79 4PY 0.15121 0.12289 -0.02812 -0.16023 0.17291
80 4PZ 0.23715 0.03929 0.02268 0.28414 -0.28583
81 5PX -0.22221 0.10007 0.04903 -0.00345 -0.14712
82 5PY -0.12829 0.04903 0.04346 -0.00199 0.16726
83 5PZ -0.15040 -0.59162 -0.34157 -0.53840 -0.00984
84 6D 0 -0.18971 0.40019 0.23105 0.21107 0.16574
85 6D+1 -0.04733 -0.25856 -0.18962 -0.14313 0.00380
86 6D-1 -0.02733 -0.18962 -0.03961 -0.08264 -0.02829
87 6D+2 -0.07942 -0.14351 0.16797 -0.16222 -0.37632
88 6D-2 -0.13756 0.00226 -0.14351 -0.28098 -0.14551
89 5 H 1S 0.02220 0.06937 -0.04005 -0.16263 -0.30699
90 2S -0.15908 -0.83854 0.48413 0.12975 -0.96518
91 3S -0.11074 0.07402 -0.04274 0.09618 0.04478
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93 4PY 0.15121 -0.12289 -0.02812 -0.16023 -0.17291
94 4PZ 0.23715 -0.03929 0.02268 0.28414 0.28583
95 5PX 0.22221 0.10007 -0.04903 0.00345 -0.14712
96 5PY -0.12829 -0.04903 0.04346 -0.00199 -0.16726
97 5PZ -0.15040 0.59162 -0.34157 -0.53840 0.00984
98 6D 0 -0.18971 -0.40019 0.23105 0.21107 -0.16574
99 6D+1 0.04733 -0.25856 0.18962 0.14313 0.00380
100 6D-1 -0.02733 0.18962 -0.03961 -0.08264 0.02829
101 6D+2 -0.07942 0.14351 0.16797 -0.16222 0.37632
102 6D-2 0.13756 0.00226 0.14351 0.28098 -0.14551
103 6 H 1S 0.02220 0.00000 0.08010 -0.16263 0.00000
104 2S -0.15908 0.00000 -0.96827 0.12975 0.00000
105 3S -0.11074 0.00000 0.08547 0.09618 0.00000
106 4PX 0.00000 0.09907 0.00000 0.00000 -0.03493
107 4PY 0.30242 0.00000 -0.18473 -0.32047 0.00000
108 4PZ -0.23715 0.00000 0.04537 -0.28414 0.00000
109 5PX 0.00000 -0.01515 0.00000 0.00000 -0.43682
110 5PY -0.25658 0.00000 -0.12838 -0.00398 0.00000
111 5PZ 0.15040 0.00000 -0.68314 0.53840 0.00000
112 6D 0 -0.18971 0.00000 -0.46210 0.21107 0.00000
113 6D+1 0.00000 0.06986 0.00000 0.00000 -0.05280
114 6D-1 0.05465 0.00000 -0.36804 0.16527 0.00000
115 6D+2 0.15884 0.00000 -0.08060 0.32444 0.00000
116 6D-2 0.00000 0.25083 0.00000 0.00000 -0.50629
117 7 H 1S 0.02220 0.06937 -0.04005 -0.16263 0.30699
118 2S -0.15908 -0.83854 0.48413 0.12975 0.96518
119 3S -0.11074 0.07402 -0.04274 0.09618 -0.04478
120 4PX 0.26190 -0.11378 0.12289 -0.27753 0.26456
121 4PY -0.15121 0.12289 0.02812 0.16023 -0.17291
122 4PZ -0.23715 0.03929 -0.02268 -0.28414 0.28583
123 5PX -0.22221 -0.10007 0.04903 -0.00345 -0.14712
124 5PY 0.12829 0.04903 -0.04346 0.00199 -0.16726
125 5PZ 0.15040 -0.59162 0.34157 0.53840 0.00984
126 6D 0 -0.18971 -0.40019 0.23105 0.21107 0.16574
127 6D+1 0.04733 -0.25856 0.18962 0.14313 -0.00380
128 6D-1 -0.02733 0.18962 -0.03961 -0.08264 -0.02829
129 6D+2 -0.07942 0.14351 0.16797 -0.16222 -0.37632
130 6D-2 0.13756 0.00226 0.14351 0.28098 0.14551
131 8 H 1S 0.02220 -0.06937 -0.04005 -0.16263 -0.30699
132 2S -0.15908 0.83854 0.48413 0.12975 -0.96518
133 3S -0.11074 -0.07402 -0.04274 0.09618 0.04478
134 4PX -0.26190 -0.11378 -0.12289 0.27753 0.26456
135 4PY -0.15121 -0.12289 0.02812 0.16023 0.17291
136 4PZ -0.23715 -0.03929 -0.02268 -0.28414 -0.28583
137 5PX 0.22221 -0.10007 -0.04903 0.00345 -0.14712
138 5PY 0.12829 -0.04903 -0.04346 0.00199 0.16726
139 5PZ 0.15040 0.59162 0.34157 0.53840 -0.00984
140 6D 0 -0.18971 0.40019 0.23105 0.21107 -0.16574
141 6D+1 -0.04733 -0.25856 -0.18962 -0.14313 -0.00380
142 6D-1 -0.02733 -0.18962 -0.03961 -0.08264 0.02829
143 6D+2 -0.07942 -0.14351 0.16797 -0.16222 0.37632
144 6D-2 -0.13756 0.00226 -0.14351 -0.28098 0.14551
121 122 123 124 125
(EU)--V (A1U)--V (EG)--V (EG)--V (A2U)--V
Eigenvalues -- 5.14891 5.15217 5.17334 5.17334 5.20234
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06283
2 2S 0.00000 0.00000 0.00000 0.00000 -0.57952
3 3S 0.00000 0.00000 0.00000 0.00000 -0.31546
4 4S 0.00000 0.00000 0.00000 0.00000 -1.10198
5 5PX 0.00000 0.00000 0.00000 -0.39825 0.00000
6 5PY -0.55050 0.00000 0.39825 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.65876
8 6PX 0.00000 0.00000 0.00000 -0.39945 0.00000
9 6PY 1.91258 0.00000 0.39945 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 2.55070
11 7PX 0.00000 0.00000 0.00000 0.04483 0.00000
12 7PY 0.32040 0.00000 -0.04483 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.50029
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.08505
15 8D+1 0.00000 0.00000 0.00000 0.09129 0.00000
16 8D-1 -0.10600 0.00000 -0.09129 0.00000 0.00000
17 8D+2 0.15286 0.00000 -0.26081 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.26081 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.89043
20 9D+1 0.00000 0.00000 0.00000 0.73968 0.00000
21 9D-1 0.74084 0.00000 -0.73968 0.00000 0.00000
22 9D+2 -0.47628 0.00000 -0.21005 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.21005 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.33131
25 10F+1 0.00000 0.00000 0.00000 -0.56235 0.00000
26 10F-1 -0.38016 0.00000 0.56235 0.00000 0.00000
27 10F+2 0.18079 0.00000 0.08626 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.08626 0.00000
29 10F+3 0.00000 1.08412 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.36135
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.06283
32 2S 0.00000 0.00000 0.00000 0.00000 0.57952
33 3S 0.00000 0.00000 0.00000 0.00000 0.31546
34 4S 0.00000 0.00000 0.00000 0.00000 1.10198
35 5PX 0.00000 0.00000 0.00000 0.39825 0.00000
36 5PY -0.55050 0.00000 -0.39825 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.65876
38 6PX 0.00000 0.00000 0.00000 0.39945 0.00000
39 6PY 1.91258 0.00000 -0.39945 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 2.55070
41 7PX 0.00000 0.00000 0.00000 -0.04483 0.00000
42 7PY 0.32040 0.00000 0.04483 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.50029
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.08505
45 8D+1 0.00000 0.00000 0.00000 0.09129 0.00000
46 8D-1 0.10600 0.00000 -0.09129 0.00000 0.00000
47 8D+2 -0.15286 0.00000 -0.26081 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.26081 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.89043
50 9D+1 0.00000 0.00000 0.00000 0.73968 0.00000
51 9D-1 -0.74084 0.00000 -0.73968 0.00000 0.00000
52 9D+2 0.47628 0.00000 -0.21005 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.21005 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.33131
55 10F+1 0.00000 0.00000 0.00000 0.56235 0.00000
56 10F-1 -0.38016 0.00000 -0.56235 0.00000 0.00000
57 10F+2 0.18079 0.00000 -0.08626 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.08626 0.00000
59 10F+3 0.00000 1.08412 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.36135
61 3 H 1S -0.35448 0.00000 0.45803 0.00000 -0.40406
62 2S -1.11449 0.00000 -0.73697 0.00000 -0.20891
63 3S 0.05170 0.00000 -0.12736 0.00000 0.08922
64 4PX 0.00000 0.38606 0.00000 0.04265 0.00000
65 4PY 0.36439 0.00000 -0.25961 0.00000 0.37596
66 4PZ 0.33005 0.00000 -0.19369 0.00000 0.11719
67 5PX 0.00000 0.18179 0.00000 -0.41582 0.00000
68 5PY -0.05056 0.00000 0.79971 0.00000 -0.13863
69 5PZ 0.01136 0.00000 0.45409 0.00000 -0.21428
70 6D 0 -0.19138 0.00000 0.09775 0.00000 0.14520
71 6D+1 0.00000 -0.35931 0.00000 0.08491 0.00000
72 6D-1 -0.01253 0.00000 -0.26821 0.00000 0.26860
73 6D+2 -0.36277 0.00000 0.52136 0.00000 -0.17150
74 6D-2 0.00000 -0.40354 0.00000 0.35885 0.00000
75 4 H 1S 0.17724 0.00000 -0.22901 0.39666 -0.40406
76 2S 0.55725 0.00000 0.36849 -0.63823 -0.20891
77 3S -0.02585 0.00000 0.06368 -0.11030 0.08922
78 4PX 0.17291 -0.19303 -0.09395 0.20537 -0.32560
79 4PY 0.06490 0.33434 -0.09689 0.09395 -0.18798
80 4PZ -0.16503 0.00000 0.09685 -0.16774 0.11719
81 5PX 0.16726 -0.09089 0.16623 -0.70374 0.12006
82 5PY -0.34025 0.15743 0.51180 -0.16623 0.06931
83 5PZ -0.00568 0.00000 -0.22704 0.39325 -0.21428
84 6D 0 0.09569 0.00000 -0.04888 0.08466 0.14520
85 6D+1 -0.02829 0.17965 -0.07937 0.22239 -0.23262
86 6D-1 0.03646 -0.31117 -0.13074 0.07937 -0.13430
87 6D+2 0.28903 -0.34947 -0.13880 -0.38114 0.08575
88 6D-2 -0.37632 0.20177 0.38114 -0.30130 0.14852
89 5 H 1S 0.17724 0.00000 -0.22901 -0.39666 -0.40406
90 2S 0.55725 0.00000 0.36849 0.63823 -0.20891
91 3S -0.02585 0.00000 0.06368 0.11030 0.08922
92 4PX -0.17291 -0.19303 0.09395 0.20537 0.32560
93 4PY 0.06490 -0.33434 -0.09689 -0.09395 -0.18798
94 4PZ -0.16503 0.00000 0.09685 0.16774 0.11719
95 5PX -0.16726 -0.09089 -0.16623 -0.70374 -0.12006
96 5PY -0.34025 -0.15743 0.51180 0.16623 0.06931
97 5PZ -0.00568 0.00000 -0.22704 -0.39325 -0.21428
98 6D 0 0.09569 0.00000 -0.04888 -0.08466 0.14520
99 6D+1 0.02829 0.17965 0.07937 0.22239 0.23262
100 6D-1 0.03646 0.31117 -0.13074 -0.07937 -0.13430
101 6D+2 0.28903 0.34947 -0.13880 0.38114 0.08575
102 6D-2 0.37632 0.20177 -0.38114 -0.30130 -0.14852
103 6 H 1S 0.35448 0.00000 0.45803 0.00000 0.40406
104 2S 1.11449 0.00000 -0.73697 0.00000 0.20891
105 3S -0.05170 0.00000 -0.12736 0.00000 -0.08922
106 4PX 0.00000 0.38606 0.00000 -0.04265 0.00000
107 4PY 0.36439 0.00000 0.25961 0.00000 0.37596
108 4PZ 0.33005 0.00000 0.19369 0.00000 0.11719
109 5PX 0.00000 0.18179 0.00000 0.41582 0.00000
110 5PY -0.05056 0.00000 -0.79971 0.00000 -0.13863
111 5PZ 0.01136 0.00000 -0.45409 0.00000 -0.21428
112 6D 0 0.19138 0.00000 0.09775 0.00000 -0.14520
113 6D+1 0.00000 0.35931 0.00000 0.08491 0.00000
114 6D-1 0.01253 0.00000 -0.26821 0.00000 -0.26860
115 6D+2 0.36277 0.00000 0.52136 0.00000 0.17150
116 6D-2 0.00000 0.40354 0.00000 0.35885 0.00000
117 7 H 1S -0.17724 0.00000 -0.22901 -0.39666 0.40406
118 2S -0.55725 0.00000 0.36849 0.63823 0.20891
119 3S 0.02585 0.00000 0.06368 0.11030 -0.08922
120 4PX -0.17291 -0.19303 -0.09395 -0.20537 0.32560
121 4PY 0.06490 -0.33434 0.09689 0.09395 -0.18798
122 4PZ -0.16503 0.00000 -0.09685 -0.16774 0.11719
123 5PX -0.16726 -0.09089 0.16623 0.70374 -0.12006
124 5PY -0.34025 -0.15743 -0.51180 -0.16623 0.06931
125 5PZ -0.00568 0.00000 0.22704 0.39325 -0.21428
126 6D 0 -0.09569 0.00000 -0.04888 -0.08466 -0.14520
127 6D+1 -0.02829 -0.17965 0.07937 0.22239 -0.23262
128 6D-1 -0.03646 -0.31117 -0.13074 -0.07937 0.13430
129 6D+2 -0.28903 -0.34947 -0.13880 0.38114 -0.08575
130 6D-2 -0.37632 -0.20177 -0.38114 -0.30130 0.14852
131 8 H 1S -0.17724 0.00000 -0.22901 0.39666 0.40406
132 2S -0.55725 0.00000 0.36849 -0.63823 0.20891
133 3S 0.02585 0.00000 0.06368 -0.11030 -0.08922
134 4PX 0.17291 -0.19303 0.09395 -0.20537 -0.32560
135 4PY 0.06490 0.33434 0.09689 -0.09395 -0.18798
136 4PZ -0.16503 0.00000 -0.09685 0.16774 0.11719
137 5PX 0.16726 -0.09089 -0.16623 0.70374 0.12006
138 5PY -0.34025 0.15743 -0.51180 0.16623 0.06931
139 5PZ -0.00568 0.00000 0.22704 -0.39325 -0.21428
140 6D 0 -0.09569 0.00000 -0.04888 0.08466 -0.14520
141 6D+1 0.02829 -0.17965 -0.07937 0.22239 0.23262
142 6D-1 -0.03646 0.31117 -0.13074 0.07937 0.13430
143 6D+2 -0.28903 0.34947 -0.13880 -0.38114 -0.08575
144 6D-2 0.37632 -0.20177 0.38114 -0.30130 -0.14852
126 127 128 129 130
(A1G)--V (EG)--V (EG)--V (A2U)--V (A2G)--V
Eigenvalues -- 5.20452 5.32360 5.32360 5.63362 5.66502
1 1 C 1S -0.20636 0.00000 0.00000 -0.00888 0.00000
2 2S 0.05074 0.00000 0.00000 0.51194 0.00000
3 3S 0.61170 0.00000 0.00000 0.46016 0.00000
4 4S 0.31678 0.00000 0.00000 2.05497 0.00000
5 5PX 0.00000 0.00000 -0.25228 0.00000 0.00000
6 5PY 0.00000 -0.25228 0.00000 0.00000 0.00000
7 5PZ 0.24820 0.00000 0.00000 -0.19369 0.00000
8 6PX 0.00000 0.00000 -0.43720 0.00000 0.00000
9 6PY 0.00000 -0.43720 0.00000 0.00000 0.00000
10 6PZ -0.55872 0.00000 0.00000 1.53180 0.00000
11 7PX 0.00000 0.00000 -0.07687 0.00000 0.00000
12 7PY 0.00000 -0.07687 0.00000 0.00000 0.00000
13 7PZ -0.26407 0.00000 0.00000 -0.11663 0.00000
14 8D 0 -0.60215 0.00000 0.00000 0.46337 0.00000
15 8D+1 0.00000 0.00000 0.01936 0.00000 0.00000
16 8D-1 0.00000 0.01936 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.05100 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.05100 0.00000 0.00000
19 9D 0 -0.24891 0.00000 0.00000 0.26874 0.00000
20 9D+1 0.00000 0.00000 -0.35987 0.00000 0.00000
21 9D-1 0.00000 -0.35987 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.13523 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.13523 0.00000 0.00000
24 10F 0 0.02622 0.00000 0.00000 -0.31726 0.00000
25 10F+1 0.00000 0.00000 1.09195 0.00000 0.00000
26 10F-1 0.00000 1.09195 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.39837 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 -0.39837 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 1.23937
30 10F-3 -0.51409 0.00000 0.00000 0.61590 0.00000
31 2 C 1S -0.20636 0.00000 0.00000 0.00888 0.00000
32 2S 0.05074 0.00000 0.00000 -0.51194 0.00000
33 3S 0.61170 0.00000 0.00000 -0.46016 0.00000
34 4S 0.31678 0.00000 0.00000 -2.05497 0.00000
35 5PX 0.00000 0.00000 0.25228 0.00000 0.00000
36 5PY 0.00000 0.25228 0.00000 0.00000 0.00000
37 5PZ -0.24820 0.00000 0.00000 -0.19369 0.00000
38 6PX 0.00000 0.00000 0.43720 0.00000 0.00000
39 6PY 0.00000 0.43720 0.00000 0.00000 0.00000
40 6PZ 0.55872 0.00000 0.00000 1.53180 0.00000
41 7PX 0.00000 0.00000 0.07687 0.00000 0.00000
42 7PY 0.00000 0.07687 0.00000 0.00000 0.00000
43 7PZ 0.26407 0.00000 0.00000 -0.11663 0.00000
44 8D 0 -0.60215 0.00000 0.00000 -0.46337 0.00000
45 8D+1 0.00000 0.00000 0.01936 0.00000 0.00000
46 8D-1 0.00000 0.01936 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.05100 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.05100 0.00000 0.00000
49 9D 0 -0.24891 0.00000 0.00000 -0.26874 0.00000
50 9D+1 0.00000 0.00000 -0.35987 0.00000 0.00000
51 9D-1 0.00000 -0.35987 0.00000 0.00000 0.00000
52 9D+2 0.00000 -0.13523 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 -0.13523 0.00000 0.00000
54 10F 0 -0.02622 0.00000 0.00000 -0.31726 0.00000
55 10F+1 0.00000 0.00000 -1.09195 0.00000 0.00000
56 10F-1 0.00000 -1.09195 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.39837 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.39837 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 -1.23937
60 10F-3 0.51409 0.00000 0.00000 0.61590 0.00000
61 3 H 1S -0.09943 -0.20236 0.00000 0.29367 0.00000
62 2S -0.25740 0.70645 0.00000 -0.89074 0.00000
63 3S -0.01323 0.12312 0.00000 -0.17725 0.00000
64 4PX 0.00000 0.00000 0.14362 0.00000 0.41710
65 4PY 0.21569 0.29199 0.00000 -0.05000 0.00000
66 4PZ 0.15419 -0.36797 0.00000 -0.26736 0.00000
67 5PX 0.00000 0.00000 0.18310 0.00000 0.19601
68 5PY -0.06045 -0.53844 0.00000 0.58496 0.00000
69 5PZ 0.41558 -0.27250 0.00000 -0.13955 0.00000
70 6D 0 -0.24907 0.03615 0.00000 0.42802 0.00000
71 6D+1 0.00000 0.00000 -0.22221 0.00000 -0.35573
72 6D-1 -0.46932 0.61089 0.00000 0.24113 0.00000
73 6D+2 0.07430 0.06502 0.00000 0.21847 0.00000
74 6D-2 0.00000 0.00000 -0.15506 0.00000 -0.41690
75 4 H 1S -0.09943 0.10118 0.17525 0.29367 0.00000
76 2S -0.25740 -0.35322 -0.61180 -0.89074 0.00000
77 3S -0.01323 -0.06156 -0.10663 -0.17725 0.00000
78 4PX -0.18679 0.06425 0.25490 0.04330 -0.20855
79 4PY -0.10784 0.18071 0.06425 0.02500 0.36122
80 4PZ 0.15419 0.18398 0.31867 -0.26736 0.00000
81 5PX 0.05235 -0.31244 -0.35805 -0.50659 -0.09800
82 5PY 0.03023 0.00272 -0.31244 -0.29248 0.16975
83 5PZ 0.41558 0.13625 0.23599 -0.13955 0.00000
84 6D 0 -0.24907 -0.01808 -0.03131 0.42802 0.00000
85 6D+1 0.40644 0.36074 0.40262 -0.20883 0.17786
86 6D-1 0.23466 -0.01393 0.36074 -0.12057 -0.30807
87 6D+2 -0.03715 -0.10004 0.09530 -0.10923 -0.36105
88 6D-2 -0.06435 0.09530 0.01000 -0.18920 0.20845
89 5 H 1S -0.09943 0.10118 -0.17525 0.29367 0.00000
90 2S -0.25740 -0.35322 0.61180 -0.89074 0.00000
91 3S -0.01323 -0.06156 0.10663 -0.17725 0.00000
92 4PX 0.18679 -0.06425 0.25490 -0.04330 -0.20855
93 4PY -0.10784 0.18071 -0.06425 0.02500 -0.36122
94 4PZ 0.15419 0.18398 -0.31867 -0.26736 0.00000
95 5PX -0.05235 0.31244 -0.35805 0.50659 -0.09800
96 5PY 0.03023 0.00272 0.31244 -0.29248 -0.16975
97 5PZ 0.41558 0.13625 -0.23599 -0.13955 0.00000
98 6D 0 -0.24907 -0.01808 0.03131 0.42802 0.00000
99 6D+1 -0.40644 -0.36074 0.40262 0.20883 0.17786
100 6D-1 0.23466 -0.01393 -0.36074 -0.12057 0.30807
101 6D+2 -0.03715 -0.10004 -0.09530 -0.10923 0.36105
102 6D-2 0.06435 -0.09530 0.01000 0.18920 0.20845
103 6 H 1S -0.09943 -0.20236 0.00000 -0.29367 0.00000
104 2S -0.25740 0.70645 0.00000 0.89074 0.00000
105 3S -0.01323 0.12312 0.00000 0.17725 0.00000
106 4PX 0.00000 0.00000 -0.14362 0.00000 -0.41710
107 4PY -0.21569 -0.29199 0.00000 -0.05000 0.00000
108 4PZ -0.15419 0.36797 0.00000 -0.26736 0.00000
109 5PX 0.00000 0.00000 -0.18310 0.00000 -0.19601
110 5PY 0.06045 0.53844 0.00000 0.58496 0.00000
111 5PZ -0.41558 0.27250 0.00000 -0.13955 0.00000
112 6D 0 -0.24907 0.03615 0.00000 -0.42802 0.00000
113 6D+1 0.00000 0.00000 -0.22221 0.00000 -0.35573
114 6D-1 -0.46932 0.61089 0.00000 -0.24113 0.00000
115 6D+2 0.07430 0.06502 0.00000 -0.21847 0.00000
116 6D-2 0.00000 0.00000 -0.15506 0.00000 -0.41690
117 7 H 1S -0.09943 0.10118 -0.17525 -0.29367 0.00000
118 2S -0.25740 -0.35322 0.61180 0.89074 0.00000
119 3S -0.01323 -0.06156 0.10663 0.17725 0.00000
120 4PX -0.18679 0.06425 -0.25490 -0.04330 0.20855
121 4PY 0.10784 -0.18071 0.06425 0.02500 0.36122
122 4PZ -0.15419 -0.18398 0.31867 -0.26736 0.00000
123 5PX 0.05235 -0.31244 0.35805 0.50659 0.09800
124 5PY -0.03023 -0.00272 -0.31244 -0.29248 0.16975
125 5PZ -0.41558 -0.13625 0.23599 -0.13955 0.00000
126 6D 0 -0.24907 -0.01808 0.03131 -0.42802 0.00000
127 6D+1 -0.40644 -0.36074 0.40262 -0.20883 0.17786
128 6D-1 0.23466 -0.01393 -0.36074 0.12057 0.30807
129 6D+2 -0.03715 -0.10004 -0.09530 0.10923 0.36105
130 6D-2 0.06435 -0.09530 0.01000 -0.18920 0.20845
131 8 H 1S -0.09943 0.10118 0.17525 -0.29367 0.00000
132 2S -0.25740 -0.35322 -0.61180 0.89074 0.00000
133 3S -0.01323 -0.06156 -0.10663 0.17725 0.00000
134 4PX 0.18679 -0.06425 -0.25490 0.04330 0.20855
135 4PY 0.10784 -0.18071 -0.06425 0.02500 -0.36122
136 4PZ -0.15419 -0.18398 -0.31867 -0.26736 0.00000
137 5PX -0.05235 0.31244 0.35805 -0.50659 0.09800
138 5PY -0.03023 -0.00272 0.31244 -0.29248 -0.16975
139 5PZ -0.41558 -0.13625 -0.23599 -0.13955 0.00000
140 6D 0 -0.24907 -0.01808 -0.03131 -0.42802 0.00000
141 6D+1 0.40644 0.36074 0.40262 0.20883 0.17786
142 6D-1 0.23466 -0.01393 0.36074 0.12057 -0.30807
143 6D+2 -0.03715 -0.10004 0.09530 0.10923 -0.36105
144 6D-2 -0.06435 0.09530 0.01000 0.18920 0.20845
131 132 133 134 135
(EG)--V (EG)--V (EU)--V (EU)--V (A1G)--V
Eigenvalues -- 5.68796 5.68796 5.69096 5.69096 5.69866
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03003
2 2S 0.00000 0.00000 0.00000 0.00000 1.10093
3 3S 0.00000 0.00000 0.00000 0.00000 0.79469
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6 5PY -0.05137 0.00000 0.00000 0.05326 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.15169
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12 7PY -0.70793 0.00000 0.00000 0.06752 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.02510
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18 8D-2 0.00000 0.16489 0.32296 0.00000 0.00000
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22 9D+2 -0.27470 0.00000 0.00000 1.24886 0.00000
23 9D-2 0.00000 0.27470 1.24886 0.00000 0.00000
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28 10F-2 0.00000 0.27142 0.19282 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.65796
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32 2S 0.00000 0.00000 0.00000 0.00000 1.10093
33 3S 0.00000 0.00000 0.00000 0.00000 0.79469
34 4S 0.00000 0.00000 0.00000 0.00000 1.78988
35 5PX 0.00000 -0.05137 0.05326 0.00000 0.00000
36 5PY 0.05137 0.00000 0.00000 0.05326 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.15169
38 6PX 0.00000 -2.37036 0.56033 0.00000 0.00000
39 6PY 2.37036 0.00000 0.00000 0.56033 0.00000
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46 8D-1 -0.33645 0.00000 0.00000 -0.41132 0.00000
47 8D+2 -0.16489 0.00000 0.00000 -0.32296 0.00000
48 8D-2 0.00000 0.16489 -0.32296 0.00000 0.00000
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50 9D+1 0.00000 1.95199 -0.57131 0.00000 0.00000
51 9D-1 -1.95199 0.00000 0.00000 -0.57131 0.00000
52 9D+2 -0.27470 0.00000 0.00000 -1.24886 0.00000
53 9D-2 0.00000 0.27470 -1.24886 0.00000 0.00000
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55 10F+1 0.00000 -0.32502 0.51576 0.00000 0.00000
56 10F-1 0.32502 0.00000 0.00000 0.51576 0.00000
57 10F+2 0.27142 0.00000 0.00000 0.19282 0.00000
58 10F-2 0.00000 -0.27142 0.19282 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.65796
61 3 H 1S -0.29450 0.00000 0.00000 0.27761 0.59876
62 2S 2.76249 0.00000 0.00000 -0.13342 -1.31143
63 3S 0.23871 0.00000 0.00000 -0.09065 -0.26131
64 4PX 0.00000 -0.17650 -0.20029 0.00000 0.00000
65 4PY -0.08821 0.00000 0.00000 -0.02059 -0.21238
66 4PZ 0.09381 0.00000 0.00000 -0.28658 -0.27235
67 5PX 0.00000 -0.83772 -0.70755 0.00000 0.00000
68 5PY -1.54589 0.00000 0.00000 0.43503 0.79482
69 5PZ 0.08092 0.00000 0.00000 -0.30910 0.41664
70 6D 0 -0.44848 0.00000 0.00000 0.42822 0.16108
71 6D+1 0.00000 -0.01105 0.07873 0.00000 0.00000
72 6D-1 -0.06446 0.00000 0.00000 0.27780 -0.18451
73 6D+2 -0.41384 0.00000 0.00000 0.24281 0.30913
74 6D-2 0.00000 0.72233 0.62120 0.00000 0.00000
75 4 H 1S 0.14725 -0.25504 -0.24042 -0.13880 0.59876
76 2S -1.38125 2.39239 0.11555 0.06671 -1.31143
77 3S -0.11936 0.20673 0.07851 0.04533 -0.26131
78 4PX -0.11462 0.02203 -0.06551 0.07782 0.18393
79 4PY 0.11032 0.11462 0.07782 -0.15537 0.10619
80 4PZ -0.04691 0.08125 0.24818 0.14329 -0.27235
81 5PX -1.03213 0.94998 0.14939 0.49475 -0.68834
82 5PY 0.24182 1.03213 0.49475 -0.42190 -0.39741
83 5PZ -0.04046 0.07008 0.26769 0.15455 0.41664
84 6D 0 0.22424 -0.38840 -0.37085 -0.21411 0.16108
85 6D+1 -0.03270 0.04558 0.22803 0.08620 0.15979
86 6D-1 -0.00783 0.03270 0.08620 0.12850 0.09226
87 6D+2 -0.64521 -0.13358 -0.16385 0.52660 -0.15456
88 6D-2 0.13358 0.49096 0.33741 -0.16385 -0.26771
89 5 H 1S 0.14725 0.25504 0.24042 -0.13880 0.59876
90 2S -1.38125 -2.39239 -0.11555 0.06671 -1.31143
91 3S -0.11936 -0.20673 -0.07851 0.04533 -0.26131
92 4PX 0.11462 0.02203 -0.06551 -0.07782 -0.18393
93 4PY 0.11032 -0.11462 -0.07782 -0.15537 0.10619
94 4PZ -0.04691 -0.08125 -0.24818 0.14329 -0.27235
95 5PX 1.03213 0.94998 0.14939 -0.49475 0.68834
96 5PY 0.24182 -1.03213 -0.49475 -0.42190 -0.39741
97 5PZ -0.04046 -0.07008 -0.26769 0.15455 0.41664
98 6D 0 0.22424 0.38840 0.37085 -0.21411 0.16108
99 6D+1 0.03270 0.04558 0.22803 -0.08620 -0.15979
100 6D-1 -0.00783 -0.03270 -0.08620 0.12850 0.09226
101 6D+2 -0.64521 0.13358 0.16385 0.52660 -0.15456
102 6D-2 -0.13358 0.49096 0.33741 0.16385 0.26771
103 6 H 1S -0.29450 0.00000 0.00000 -0.27761 0.59876
104 2S 2.76249 0.00000 0.00000 0.13342 -1.31143
105 3S 0.23871 0.00000 0.00000 0.09065 -0.26131
106 4PX 0.00000 0.17650 -0.20029 0.00000 0.00000
107 4PY 0.08821 0.00000 0.00000 -0.02059 0.21238
108 4PZ -0.09381 0.00000 0.00000 -0.28658 0.27235
109 5PX 0.00000 0.83772 -0.70755 0.00000 0.00000
110 5PY 1.54589 0.00000 0.00000 0.43503 -0.79482
111 5PZ -0.08092 0.00000 0.00000 -0.30910 -0.41664
112 6D 0 -0.44848 0.00000 0.00000 -0.42822 0.16108
113 6D+1 0.00000 -0.01105 -0.07873 0.00000 0.00000
114 6D-1 -0.06446 0.00000 0.00000 -0.27780 -0.18451
115 6D+2 -0.41384 0.00000 0.00000 -0.24281 0.30913
116 6D-2 0.00000 0.72233 -0.62120 0.00000 0.00000
117 7 H 1S 0.14725 0.25504 -0.24042 0.13880 0.59876
118 2S -1.38125 -2.39239 0.11555 -0.06671 -1.31143
119 3S -0.11936 -0.20673 0.07851 -0.04533 -0.26131
120 4PX -0.11462 -0.02203 -0.06551 -0.07782 0.18393
121 4PY -0.11032 0.11462 -0.07782 -0.15537 -0.10619
122 4PZ 0.04691 0.08125 -0.24818 0.14329 0.27235
123 5PX -1.03213 -0.94998 0.14939 -0.49475 -0.68834
124 5PY -0.24182 1.03213 -0.49475 -0.42190 0.39741
125 5PZ 0.04046 0.07008 -0.26769 0.15455 -0.41664
126 6D 0 0.22424 0.38840 -0.37085 0.21411 0.16108
127 6D+1 0.03270 0.04558 -0.22803 0.08620 -0.15979
128 6D-1 -0.00783 -0.03270 0.08620 -0.12850 0.09226
129 6D+2 -0.64521 0.13358 -0.16385 -0.52660 -0.15456
130 6D-2 -0.13358 0.49096 -0.33741 -0.16385 0.26771
131 8 H 1S 0.14725 -0.25504 0.24042 0.13880 0.59876
132 2S -1.38125 2.39239 -0.11555 -0.06671 -1.31143
133 3S -0.11936 0.20673 -0.07851 -0.04533 -0.26131
134 4PX 0.11462 -0.02203 -0.06551 0.07782 -0.18393
135 4PY -0.11032 -0.11462 0.07782 -0.15537 -0.10619
136 4PZ 0.04691 -0.08125 0.24818 0.14329 0.27235
137 5PX 1.03213 -0.94998 0.14939 0.49475 0.68834
138 5PY -0.24182 -1.03213 0.49475 -0.42190 0.39741
139 5PZ 0.04046 -0.07008 0.26769 0.15455 -0.41664
140 6D 0 0.22424 -0.38840 0.37085 0.21411 0.16108
141 6D+1 -0.03270 0.04558 -0.22803 -0.08620 0.15979
142 6D-1 -0.00783 0.03270 -0.08620 -0.12850 0.09226
143 6D+2 -0.64521 -0.13358 0.16385 -0.52660 -0.15456
144 6D-2 0.13358 0.49096 -0.33741 0.16385 -0.26771
136 137 138 139 140
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
Eigenvalues -- 5.79991 5.79991 5.80829 6.27344 6.27344
1 1 C 1S 0.00000 0.00000 -0.08724 0.00000 0.00000
2 2S 0.00000 0.00000 0.93381 0.00000 0.00000
3 3S 0.00000 0.00000 1.02173 0.00000 0.00000
4 4S 0.00000 0.00000 0.64276 0.00000 0.00000
5 5PX 0.27044 0.00000 0.00000 -0.02570 0.00000
6 5PY 0.00000 -0.27044 0.00000 0.00000 0.02570
7 5PZ 0.00000 0.00000 -0.35958 0.00000 0.00000
8 6PX 2.50728 0.00000 0.00000 3.97930 0.00000
9 6PY 0.00000 -2.50728 0.00000 0.00000 -3.97930
10 6PZ 0.00000 0.00000 4.19532 0.00000 0.00000
11 7PX 0.76165 0.00000 0.00000 0.77824 0.00000
12 7PY 0.00000 -0.76165 0.00000 0.00000 -0.77824
13 7PZ 0.00000 0.00000 0.99007 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.85379 0.00000 0.00000
15 8D+1 0.23472 0.00000 0.00000 0.62568 0.00000
16 8D-1 0.00000 -0.23472 0.00000 0.00000 -0.62568
17 8D+2 0.00000 0.44641 0.00000 0.00000 0.94637
18 8D-2 -0.44641 0.00000 0.00000 -0.94637 0.00000
19 9D 0 0.00000 0.00000 -1.43753 0.00000 0.00000
20 9D+1 0.01136 0.00000 0.00000 0.80856 0.00000
21 9D-1 0.00000 -0.01136 0.00000 0.00000 -0.80856
22 9D+2 0.00000 0.25808 0.00000 0.00000 1.31045
23 9D-2 -0.25808 0.00000 0.00000 -1.31045 0.00000
24 10F 0 0.00000 0.00000 0.42301 0.00000 0.00000
25 10F+1 -0.42127 0.00000 0.00000 -0.21550 0.00000
26 10F-1 0.00000 0.42127 0.00000 0.00000 0.21550
27 10F+2 0.00000 -0.68524 0.00000 0.00000 0.54945
28 10F-2 0.68524 0.00000 0.00000 -0.54945 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.20623 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.08724 0.00000 0.00000
32 2S 0.00000 0.00000 -0.93381 0.00000 0.00000
33 3S 0.00000 0.00000 -1.02173 0.00000 0.00000
34 4S 0.00000 0.00000 -0.64276 0.00000 0.00000
35 5PX 0.27044 0.00000 0.00000 0.02570 0.00000
36 5PY 0.00000 -0.27044 0.00000 0.00000 -0.02570
37 5PZ 0.00000 0.00000 -0.35958 0.00000 0.00000
38 6PX 2.50728 0.00000 0.00000 -3.97930 0.00000
39 6PY 0.00000 -2.50728 0.00000 0.00000 3.97930
40 6PZ 0.00000 0.00000 4.19532 0.00000 0.00000
41 7PX 0.76165 0.00000 0.00000 -0.77824 0.00000
42 7PY 0.00000 -0.76165 0.00000 0.00000 0.77824
43 7PZ 0.00000 0.00000 0.99007 0.00000 0.00000
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47 8D+2 0.00000 -0.44641 0.00000 0.00000 0.94637
48 8D-2 0.44641 0.00000 0.00000 -0.94637 0.00000
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50 9D+1 -0.01136 0.00000 0.00000 0.80856 0.00000
51 9D-1 0.00000 0.01136 0.00000 0.00000 -0.80856
52 9D+2 0.00000 -0.25808 0.00000 0.00000 1.31045
53 9D-2 0.25808 0.00000 0.00000 -1.31045 0.00000
54 10F 0 0.00000 0.00000 0.42301 0.00000 0.00000
55 10F+1 -0.42127 0.00000 0.00000 0.21550 0.00000
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57 10F+2 0.00000 -0.68524 0.00000 0.00000 -0.54945
58 10F-2 0.68524 0.00000 0.00000 0.54945 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 -0.20623 0.00000 0.00000
61 3 H 1S 0.00000 -0.56124 0.08807 0.00000 0.25413
62 2S 0.00000 2.84023 -1.95050 0.00000 4.15117
63 3S 0.00000 0.48507 -0.27384 0.00000 0.09531
64 4PX -0.16782 0.00000 0.00000 0.09515 0.00000
65 4PY 0.00000 0.01217 0.22647 0.00000 -0.79441
66 4PZ 0.00000 -0.20287 0.11195 0.00000 -0.33368
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68 5PY 0.00000 -1.44228 0.95793 0.00000 -1.70671
69 5PZ 0.00000 -1.05404 0.27631 0.00000 -0.74648
70 6D 0 0.00000 0.07828 0.17647 0.00000 -0.16998
71 6D+1 0.10858 0.00000 0.00000 -0.06363 0.00000
72 6D-1 0.00000 0.77587 -0.27671 0.00000 0.45928
73 6D+2 0.00000 -0.36183 0.36180 0.00000 -0.54475
74 6D-2 0.23186 0.00000 0.00000 -0.15256 0.00000
75 4 H 1S -0.48605 0.28062 0.08807 0.22009 -0.12707
76 2S 2.45971 -1.42011 -1.95050 3.59502 -2.07559
77 3S 0.42009 -0.24254 -0.27384 0.08254 -0.04766
78 4PX -0.05108 -0.06740 -0.19613 0.61960 -0.30279
79 4PY 0.06740 0.12891 -0.11323 0.30279 -0.26996
80 4PZ -0.17569 0.10144 0.11195 -0.28898 0.16684
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82 5PY 0.73969 -0.16110 -0.47896 0.71126 -0.47477
83 5PZ -0.91283 0.52702 0.27631 -0.64647 0.37324
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86 6D-1 -0.38298 0.11254 0.13836 -0.17132 0.16255
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102 6D-2 0.32934 0.05628 0.31333 0.37043 0.30194
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104 2S 0.00000 -2.84023 1.95050 0.00000 4.15117
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111 5PZ 0.00000 -1.05404 0.27631 0.00000 0.74648
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113 6D+1 -0.10858 0.00000 0.00000 -0.06363 0.00000
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115 6D+2 0.00000 0.36183 -0.36180 0.00000 -0.54475
116 6D-2 -0.23186 0.00000 0.00000 -0.15256 0.00000
117 7 H 1S -0.48605 -0.28062 -0.08807 -0.22009 -0.12707
118 2S 2.45971 1.42011 1.95050 -3.59502 -2.07559
119 3S 0.42009 0.24254 0.27384 -0.08254 -0.04766
120 4PX -0.05108 0.06740 0.19613 -0.61960 -0.30279
121 4PY -0.06740 0.12891 -0.11323 0.30279 0.26996
122 4PZ 0.17569 0.10144 0.11195 -0.28898 -0.16684
123 5PX 1.01522 0.73969 0.82959 -1.29607 -0.71126
124 5PY -0.73969 -0.16110 -0.47896 0.71126 0.47477
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126 6D 0 0.06780 0.03914 -0.17647 0.14721 0.08499
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128 6D-1 -0.38298 -0.11254 -0.13836 0.17132 0.16255
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130 6D-2 -0.32934 -0.05628 -0.31333 0.37043 0.30194
131 8 H 1S 0.48605 -0.28062 -0.08807 0.22009 -0.12707
132 2S -2.45971 1.42011 1.95050 3.59502 -2.07559
133 3S -0.42009 0.24254 0.27384 0.08254 -0.04766
134 4PX -0.05108 -0.06740 -0.19613 -0.61960 0.30279
135 4PY 0.06740 0.12891 -0.11323 -0.30279 0.26996
136 4PZ -0.17569 0.10144 0.11195 0.28898 -0.16684
137 5PX 1.01522 -0.73969 -0.82959 -1.29607 0.71126
138 5PY 0.73969 -0.16110 -0.47896 -0.71126 0.47477
139 5PZ -0.91283 0.52702 0.27631 0.64647 -0.37324
140 6D 0 -0.06780 0.03914 -0.17647 -0.14721 0.08499
141 6D+1 0.55476 -0.38298 -0.23964 -0.36037 0.17132
142 6D-1 0.38298 -0.11254 -0.13836 -0.17132 0.16255
143 6D+2 -0.05628 0.26436 0.18090 0.30194 -0.02177
144 6D-2 -0.32934 0.05628 0.31333 0.37043 -0.30194
141 142 143 144
(EU)--V (EU)--V (A1G)--V (A2U)--V
Eigenvalues -- 6.29648 6.29648 13.74456 13.84596
1 1 C 1S 0.00000 0.00000 1.68213 1.68730
2 2S 0.00000 0.00000 8.57042 8.40205
3 3S 0.00000 0.00000 -1.73704 -2.19669
4 4S 0.00000 0.00000 4.65541 5.50818
5 5PX -0.02164 0.00000 0.00000 0.00000
6 5PY 0.00000 0.02164 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.17838 0.14601
8 6PX 3.20764 0.00000 0.00000 0.00000
9 6PY 0.00000 -3.20764 0.00000 0.00000
10 6PZ 0.00000 0.00000 2.94881 0.72491
11 7PX 0.59645 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.59645 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.71179 -0.27505
14 8D 0 0.00000 0.00000 -0.38705 -0.06992
15 8D+1 0.68659 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.68659 0.00000 0.00000
17 8D+2 0.00000 0.81036 0.00000 0.00000
18 8D-2 -0.81036 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.29132 0.27406
20 9D+1 0.93720 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.93720 0.00000 0.00000
22 9D+2 0.00000 0.99779 0.00000 0.00000
23 9D-2 -0.99779 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.37814 -0.86272
25 10F+1 0.12154 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.12154 0.00000 0.00000
27 10F+2 0.00000 0.87779 0.00000 0.00000
28 10F-2 -0.87779 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.75241 -0.58719
31 2 C 1S 0.00000 0.00000 1.68213 -1.68730
32 2S 0.00000 0.00000 8.57042 -8.40205
33 3S 0.00000 0.00000 -1.73704 2.19669
34 4S 0.00000 0.00000 4.65541 -5.50818
35 5PX -0.02164 0.00000 0.00000 0.00000
36 5PY 0.00000 0.02164 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.17838 0.14601
38 6PX 3.20764 0.00000 0.00000 0.00000
39 6PY 0.00000 -3.20764 0.00000 0.00000
40 6PZ 0.00000 0.00000 -2.94881 0.72491
41 7PX 0.59645 0.00000 0.00000 0.00000
42 7PY 0.00000 -0.59645 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.71179 -0.27505
44 8D 0 0.00000 0.00000 -0.38705 0.06992
45 8D+1 -0.68659 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.68659 0.00000 0.00000
47 8D+2 0.00000 -0.81036 0.00000 0.00000
48 8D-2 0.81036 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -1.29132 -0.27406
50 9D+1 -0.93720 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.93720 0.00000 0.00000
52 9D+2 0.00000 -0.99779 0.00000 0.00000
53 9D-2 0.99779 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.37814 -0.86272
55 10F+1 0.12154 0.00000 0.00000 0.00000
56 10F-1 0.00000 -0.12154 0.00000 0.00000
57 10F+2 0.00000 0.87779 0.00000 0.00000
58 10F-2 -0.87779 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.75241 -0.58719
61 3 H 1S 0.00000 0.39261 -0.01885 -0.08990
62 2S 0.00000 3.31060 -4.28511 -3.21273
63 3S 0.00000 0.18505 -0.59278 -0.45655
64 4PX 0.17879 0.00000 0.00000 0.00000
65 4PY 0.00000 -0.83444 0.41463 0.38258
66 4PZ 0.00000 -0.11754 0.13898 0.15435
67 5PX -0.03183 0.00000 0.00000 0.00000
68 5PY 0.00000 -1.38869 1.89877 1.58379
69 5PZ 0.00000 -0.38927 0.94003 0.46158
70 6D 0 0.00000 -0.34820 0.12136 0.14982
71 6D+1 -0.03798 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.15295 -0.33296 -0.24239
73 6D+2 0.00000 -0.56075 0.35428 0.33689
74 6D-2 -0.18044 0.00000 0.00000 0.00000
75 4 H 1S 0.34001 -0.19631 -0.01885 -0.08990
76 2S 2.86706 -1.65530 -4.28511 -3.21273
77 3S 0.16026 -0.09253 -0.59278 -0.45655
78 4PX 0.67053 -0.28390 -0.35908 -0.33132
79 4PY 0.28390 -0.34270 -0.20731 -0.19129
80 4PZ -0.10180 0.05877 0.13898 0.15435
81 5PX 1.03356 -0.61511 -1.64439 -1.37160
82 5PY 0.61511 -0.32330 -0.94939 -0.79190
83 5PZ -0.33712 0.19464 0.94003 0.46158
84 6D 0 -0.30155 0.17410 0.12136 0.14982
85 6D+1 -0.12421 0.04978 0.28835 0.20992
86 6D-1 -0.04978 0.06673 0.16648 0.12120
87 6D+2 0.32095 -0.00485 -0.17714 -0.16844
88 6D-2 0.37545 -0.32095 -0.30682 -0.29175
89 5 H 1S -0.34001 -0.19631 -0.01885 -0.08990
90 2S -2.86706 -1.65530 -4.28511 -3.21273
91 3S -0.16026 -0.09253 -0.59278 -0.45655
92 4PX 0.67053 0.28390 0.35908 0.33132
93 4PY -0.28390 -0.34270 -0.20731 -0.19129
94 4PZ 0.10180 0.05877 0.13898 0.15435
95 5PX 1.03356 0.61511 1.64439 1.37160
96 5PY -0.61511 -0.32330 -0.94939 -0.79190
97 5PZ 0.33712 0.19464 0.94003 0.46158
98 6D 0 0.30155 0.17410 0.12136 0.14982
99 6D+1 -0.12421 -0.04978 -0.28835 -0.20992
100 6D-1 0.04978 0.06673 0.16648 0.12120
101 6D+2 -0.32095 -0.00485 -0.17714 -0.16844
102 6D-2 0.37545 0.32095 0.30682 0.29175
103 6 H 1S 0.00000 -0.39261 -0.01885 0.08990
104 2S 0.00000 -3.31060 -4.28511 3.21273
105 3S 0.00000 -0.18505 -0.59278 0.45655
106 4PX 0.17879 0.00000 0.00000 0.00000
107 4PY 0.00000 -0.83444 -0.41463 0.38258
108 4PZ 0.00000 -0.11754 -0.13898 0.15435
109 5PX -0.03183 0.00000 0.00000 0.00000
110 5PY 0.00000 -1.38869 -1.89877 1.58379
111 5PZ 0.00000 -0.38927 -0.94003 0.46158
112 6D 0 0.00000 0.34820 0.12136 -0.14982
113 6D+1 0.03798 0.00000 0.00000 0.00000
114 6D-1 0.00000 -0.15295 -0.33296 0.24239
115 6D+2 0.00000 0.56075 0.35428 -0.33689
116 6D-2 0.18044 0.00000 0.00000 0.00000
117 7 H 1S 0.34001 0.19631 -0.01885 0.08990
118 2S 2.86706 1.65530 -4.28511 3.21273
119 3S 0.16026 0.09253 -0.59278 0.45655
120 4PX 0.67053 0.28390 -0.35908 0.33132
121 4PY -0.28390 -0.34270 0.20731 -0.19129
122 4PZ 0.10180 0.05877 -0.13898 0.15435
123 5PX 1.03356 0.61511 -1.64439 1.37160
124 5PY -0.61511 -0.32330 0.94939 -0.79190
125 5PZ 0.33712 0.19464 -0.94003 0.46158
126 6D 0 -0.30155 -0.17410 0.12136 -0.14982
127 6D+1 0.12421 0.04978 -0.28835 0.20992
128 6D-1 -0.04978 -0.06673 0.16648 -0.12120
129 6D+2 0.32095 0.00485 -0.17714 0.16844
130 6D-2 -0.37545 -0.32095 0.30682 -0.29175
131 8 H 1S -0.34001 0.19631 -0.01885 0.08990
132 2S -2.86706 1.65530 -4.28511 3.21273
133 3S -0.16026 0.09253 -0.59278 0.45655
134 4PX 0.67053 -0.28390 0.35908 -0.33132
135 4PY 0.28390 -0.34270 0.20731 -0.19129
136 4PZ -0.10180 0.05877 -0.13898 0.15435
137 5PX 1.03356 -0.61511 1.64439 -1.37160
138 5PY 0.61511 -0.32330 0.94939 -0.79190
139 5PZ -0.33712 0.19464 -0.94003 0.46158
140 6D 0 0.30155 -0.17410 0.12136 -0.14982
141 6D+1 0.12421 -0.04978 0.28835 -0.20992
142 6D-1 0.04978 -0.06673 0.16648 -0.12120
143 6D+2 -0.32095 0.00485 -0.17714 0.16844
144 6D-2 -0.37545 0.32095 -0.30682 0.29175
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98942
2 2S -0.08332 0.18853
3 3S 0.02480 0.03788 0.00943
4 4S -0.02768 0.08496 0.01750 0.03970
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05523
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00065 0.00005 0.00035 0.00215 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06808
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00025 -0.00063 0.00035 0.00219 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03372
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00019 -0.00101 -0.00001 -0.00013 0.00000
14 8D 0 -0.00022 0.00028 0.00002 -0.00012 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00269
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00346
19 9D 0 -0.00039 0.00036 0.00002 -0.00007 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00332
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00411
24 10F 0 0.00100 -0.00382 -0.00079 -0.00171 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00014
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00015
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00042 -0.00254 -0.00054 -0.00115 0.00000
31 2 C 1S 0.00440 -0.01066 -0.00199 -0.00009 0.00000
32 2S -0.01066 0.02541 0.00505 -0.00389 0.00000
33 3S -0.00199 0.00505 0.00102 -0.00090 0.00000
34 4S -0.00009 -0.00389 -0.00090 -0.00885 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00037
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.01509 0.03918 0.00762 0.01925 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00031
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.01811 0.04758 0.00923 0.02342 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00511
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00524 0.01244 0.00230 0.00636 0.00000
44 8D 0 -0.00162 0.00409 0.00080 0.00196 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00168
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00044
49 9D 0 -0.00206 0.00450 0.00086 0.00219 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00400
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00108
54 10F 0 -0.00072 0.00099 0.00018 0.00016 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00073
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00002
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.00003 0.00021 0.00005 -0.00012 0.00000
61 3 H 1S -0.01419 0.03483 0.00715 0.01628 0.00000
62 2S -0.01709 0.03873 0.00793 0.01832 0.00000
63 3S -0.00281 0.00470 0.00098 0.00236 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00113
65 4PY 0.00157 -0.00307 -0.00062 -0.00145 0.00000
66 4PZ 0.00063 -0.00128 -0.00025 -0.00056 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00240
68 5PY 0.00082 -0.00094 -0.00018 -0.00050 0.00000
69 5PZ 0.00063 -0.00107 -0.00019 -0.00045 0.00000
70 6D 0 0.00007 0.00005 0.00001 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
72 6D-1 -0.00034 0.00038 0.00007 0.00017 0.00000
73 6D+2 0.00034 -0.00033 -0.00006 -0.00016 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00041
75 4 H 1S -0.01419 0.03483 0.00715 0.01628 -0.03350
76 2S -0.01709 0.03873 0.00793 0.01832 -0.05358
77 3S -0.00281 0.00470 0.00098 0.00236 -0.02525
78 4PX -0.00136 0.00266 0.00053 0.00125 -0.00183
79 4PY -0.00079 0.00154 0.00031 0.00072 -0.00171
80 4PZ 0.00063 -0.00128 -0.00025 -0.00056 0.00136
81 5PX -0.00071 0.00082 0.00016 0.00043 -0.00173
82 5PY -0.00041 0.00047 0.00009 0.00025 -0.00239
83 5PZ 0.00063 -0.00107 -0.00019 -0.00045 0.00203
84 6D 0 0.00007 0.00005 0.00001 0.00000 0.00013
85 6D+1 0.00029 -0.00033 -0.00006 -0.00014 0.00049
86 6D-1 0.00017 -0.00019 -0.00003 -0.00008 0.00036
87 6D+2 -0.00017 0.00017 0.00003 0.00008 -0.00009
88 6D-2 -0.00030 0.00029 0.00005 0.00014 -0.00056
89 5 H 1S -0.01419 0.03483 0.00715 0.01628 0.03350
90 2S -0.01709 0.03873 0.00793 0.01832 0.05358
91 3S -0.00281 0.00470 0.00098 0.00236 0.02525
92 4PX 0.00136 -0.00266 -0.00053 -0.00125 -0.00183
93 4PY -0.00079 0.00154 0.00031 0.00072 0.00171
94 4PZ 0.00063 -0.00128 -0.00025 -0.00056 -0.00136
95 5PX 0.00071 -0.00082 -0.00016 -0.00043 -0.00173
96 5PY -0.00041 0.00047 0.00009 0.00025 0.00239
97 5PZ 0.00063 -0.00107 -0.00019 -0.00045 -0.00203
98 6D 0 0.00007 0.00005 0.00001 0.00000 -0.00013
99 6D+1 -0.00029 0.00033 0.00006 0.00014 0.00049
100 6D-1 0.00017 -0.00019 -0.00003 -0.00008 -0.00036
101 6D+2 -0.00017 0.00017 0.00003 0.00008 0.00009
102 6D-2 0.00030 -0.00029 -0.00005 -0.00014 -0.00056
103 6 H 1S 0.00210 -0.00579 -0.00110 -0.00587 0.00000
104 2S 0.00398 -0.01049 -0.00202 -0.00850 0.00000
105 3S 0.00182 -0.00493 -0.00094 -0.00288 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
107 4PY 0.00029 -0.00074 -0.00014 -0.00063 0.00000
108 4PZ -0.00021 0.00046 0.00009 0.00012 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00016
110 5PY 0.00055 -0.00115 -0.00022 -0.00064 0.00000
111 5PZ -0.00058 0.00107 0.00019 0.00045 0.00000
112 6D 0 -0.00022 0.00039 0.00007 0.00018 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
114 6D-1 -0.00009 0.00014 0.00003 0.00004 0.00000
115 6D+2 -0.00011 0.00021 0.00004 0.00013 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
117 7 H 1S 0.00210 -0.00579 -0.00110 -0.00587 0.00240
118 2S 0.00398 -0.01049 -0.00202 -0.00850 0.00349
119 3S 0.00182 -0.00493 -0.00094 -0.00288 0.00681
120 4PX 0.00026 -0.00064 -0.00012 -0.00054 0.00004
121 4PY -0.00015 0.00037 0.00007 0.00031 -0.00003
122 4PZ -0.00021 0.00046 0.00009 0.00012 -0.00020
123 5PX 0.00048 -0.00099 -0.00019 -0.00055 -0.00043
124 5PY -0.00027 0.00057 0.00011 0.00032 0.00034
125 5PZ -0.00058 0.00107 0.00019 0.00045 -0.00003
126 6D 0 -0.00022 0.00039 0.00007 0.00018 -0.00009
127 6D+1 -0.00008 0.00012 0.00002 0.00003 -0.00007
128 6D-1 0.00004 -0.00007 -0.00001 -0.00002 0.00007
129 6D+2 0.00005 -0.00010 -0.00002 -0.00007 0.00001
130 6D-2 -0.00009 0.00018 0.00003 0.00011 0.00001
131 8 H 1S 0.00210 -0.00579 -0.00110 -0.00587 -0.00240
132 2S 0.00398 -0.01049 -0.00202 -0.00850 -0.00349
133 3S 0.00182 -0.00493 -0.00094 -0.00288 -0.00681
134 4PX -0.00026 0.00064 0.00012 0.00054 0.00004
135 4PY -0.00015 0.00037 0.00007 0.00031 0.00003
136 4PZ -0.00021 0.00046 0.00009 0.00012 0.00020
137 5PX -0.00048 0.00099 0.00019 0.00055 -0.00043
138 5PY -0.00027 0.00057 0.00011 0.00032 -0.00034
139 5PZ -0.00058 0.00107 0.00019 0.00045 0.00003
140 6D 0 -0.00022 0.00039 0.00007 0.00018 0.00009
141 6D+1 0.00008 -0.00012 -0.00002 -0.00003 -0.00007
142 6D-1 0.00004 -0.00007 -0.00001 -0.00002 -0.00007
143 6D+2 0.00005 -0.00010 -0.00002 -0.00007 -0.00001
144 6D-2 0.00009 -0.00018 -0.00003 -0.00011 0.00001
6 7 8 9 10
6 5PY 0.05523
7 5PZ 0.00000 0.05224
8 6PX 0.00000 0.00000 0.08392
9 6PY 0.06808 0.00000 0.00000 0.08392
10 6PZ 0.00000 0.06753 0.00000 0.00000 0.08736
11 7PX 0.00000 0.00000 0.04164 0.00000 0.00000
12 7PY 0.03372 0.00000 0.00000 0.04164 0.00000
13 7PZ 0.00000 0.02968 0.00000 0.00000 0.03857
14 8D 0 0.00000 -0.00432 0.00000 0.00000 -0.00557
15 8D+1 0.00000 0.00000 0.00334 0.00000 0.00000
16 8D-1 0.00269 0.00000 0.00000 0.00334 0.00000
17 8D+2 -0.00346 0.00000 0.00000 -0.00427 0.00000
18 8D-2 0.00000 0.00000 -0.00427 0.00000 0.00000
19 9D 0 0.00000 -0.00651 0.00000 0.00000 -0.00843
20 9D+1 0.00000 0.00000 0.00415 0.00000 0.00000
21 9D-1 0.00332 0.00000 0.00000 0.00415 0.00000
22 9D+2 -0.00411 0.00000 0.00000 -0.00508 0.00000
23 9D-2 0.00000 0.00000 -0.00508 0.00000 0.00000
24 10F 0 0.00000 0.00099 0.00000 0.00000 0.00129
25 10F+1 0.00000 0.00000 0.00016 0.00000 0.00000
26 10F-1 0.00014 0.00000 0.00000 0.00016 0.00000
27 10F+2 -0.00015 0.00000 0.00000 -0.00018 0.00000
28 10F-2 0.00000 0.00000 -0.00018 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00040 0.00000 0.00000 -0.00051
31 2 C 1S 0.00000 0.01509 0.00000 0.00000 0.01811
32 2S 0.00000 -0.03918 0.00000 0.00000 -0.04758
33 3S 0.00000 -0.00762 0.00000 0.00000 -0.00923
34 4S 0.00000 -0.01925 0.00000 0.00000 -0.02342
35 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000
36 5PY 0.00037 0.00000 0.00000 -0.00031 0.00000
37 5PZ 0.00000 -0.04281 0.00000 0.00000 -0.05624
38 6PX 0.00000 0.00000 -0.00132 0.00000 0.00000
39 6PY -0.00031 0.00000 0.00000 -0.00132 0.00000
40 6PZ 0.00000 -0.05624 0.00000 0.00000 -0.07384
41 7PX 0.00000 0.00000 -0.00676 0.00000 0.00000
42 7PY -0.00511 0.00000 0.00000 -0.00676 0.00000
43 7PZ 0.00000 -0.02693 0.00000 0.00000 -0.03528
44 8D 0 0.00000 -0.00341 0.00000 0.00000 -0.00448
45 8D+1 0.00000 0.00000 0.00211 0.00000 0.00000
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138 5PY -0.00004 0.00005 0.00014
139 5PZ 0.00010 -0.00007 -0.00004 0.00019
140 6D 0 0.00000 0.00002 0.00001 0.00001 0.00001
141 6D+1 -0.00002 0.00003 0.00001 -0.00004 0.00000
142 6D-1 -0.00001 0.00001 0.00001 -0.00002 0.00000
143 6D+2 0.00001 -0.00003 0.00000 0.00001 0.00000
144 6D-2 0.00001 -0.00003 -0.00003 0.00001 0.00000
141 142 143 144
141 6D+1 0.00001
142 6D-1 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98942
2 2S -0.08332 0.18853
3 3S 0.02480 0.03788 0.00943
4 4S -0.02768 0.08496 0.01750 0.03970
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05523
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00065 0.00005 0.00035 0.00215 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06808
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00025 -0.00063 0.00035 0.00219 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03372
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00019 -0.00101 -0.00001 -0.00013 0.00000
14 8D 0 -0.00022 0.00028 0.00002 -0.00012 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00269
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00346
19 9D 0 -0.00039 0.00036 0.00002 -0.00007 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00332
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00411
24 10F 0 0.00100 -0.00382 -0.00079 -0.00171 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00014
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00015
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00042 -0.00254 -0.00054 -0.00115 0.00000
31 2 C 1S 0.00440 -0.01066 -0.00199 -0.00009 0.00000
32 2S -0.01066 0.02541 0.00505 -0.00389 0.00000
33 3S -0.00199 0.00505 0.00102 -0.00090 0.00000
34 4S -0.00009 -0.00389 -0.00090 -0.00885 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00037
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.01509 0.03918 0.00762 0.01925 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00031
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.01811 0.04758 0.00923 0.02342 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00511
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00524 0.01244 0.00230 0.00636 0.00000
44 8D 0 -0.00162 0.00409 0.00080 0.00196 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00168
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00044
49 9D 0 -0.00206 0.00450 0.00086 0.00219 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00400
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00108
54 10F 0 -0.00072 0.00099 0.00018 0.00016 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00073
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00002
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.00003 0.00021 0.00005 -0.00012 0.00000
61 3 H 1S -0.01419 0.03483 0.00715 0.01628 0.00000
62 2S -0.01709 0.03873 0.00793 0.01832 0.00000
63 3S -0.00281 0.00470 0.00098 0.00236 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00113
65 4PY 0.00157 -0.00307 -0.00062 -0.00145 0.00000
66 4PZ 0.00063 -0.00128 -0.00025 -0.00056 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00240
68 5PY 0.00082 -0.00094 -0.00018 -0.00050 0.00000
69 5PZ 0.00063 -0.00107 -0.00019 -0.00045 0.00000
70 6D 0 0.00007 0.00005 0.00001 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
72 6D-1 -0.00034 0.00038 0.00007 0.00017 0.00000
73 6D+2 0.00034 -0.00033 -0.00006 -0.00016 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00041
75 4 H 1S -0.01419 0.03483 0.00715 0.01628 -0.03350
76 2S -0.01709 0.03873 0.00793 0.01832 -0.05358
77 3S -0.00281 0.00470 0.00098 0.00236 -0.02525
78 4PX -0.00136 0.00266 0.00053 0.00125 -0.00183
79 4PY -0.00079 0.00154 0.00031 0.00072 -0.00171
80 4PZ 0.00063 -0.00128 -0.00025 -0.00056 0.00136
81 5PX -0.00071 0.00082 0.00016 0.00043 -0.00173
82 5PY -0.00041 0.00047 0.00009 0.00025 -0.00239
83 5PZ 0.00063 -0.00107 -0.00019 -0.00045 0.00203
84 6D 0 0.00007 0.00005 0.00001 0.00000 0.00013
85 6D+1 0.00029 -0.00033 -0.00006 -0.00014 0.00049
86 6D-1 0.00017 -0.00019 -0.00003 -0.00008 0.00036
87 6D+2 -0.00017 0.00017 0.00003 0.00008 -0.00009
88 6D-2 -0.00030 0.00029 0.00005 0.00014 -0.00056
89 5 H 1S -0.01419 0.03483 0.00715 0.01628 0.03350
90 2S -0.01709 0.03873 0.00793 0.01832 0.05358
91 3S -0.00281 0.00470 0.00098 0.00236 0.02525
92 4PX 0.00136 -0.00266 -0.00053 -0.00125 -0.00183
93 4PY -0.00079 0.00154 0.00031 0.00072 0.00171
94 4PZ 0.00063 -0.00128 -0.00025 -0.00056 -0.00136
95 5PX 0.00071 -0.00082 -0.00016 -0.00043 -0.00173
96 5PY -0.00041 0.00047 0.00009 0.00025 0.00239
97 5PZ 0.00063 -0.00107 -0.00019 -0.00045 -0.00203
98 6D 0 0.00007 0.00005 0.00001 0.00000 -0.00013
99 6D+1 -0.00029 0.00033 0.00006 0.00014 0.00049
100 6D-1 0.00017 -0.00019 -0.00003 -0.00008 -0.00036
101 6D+2 -0.00017 0.00017 0.00003 0.00008 0.00009
102 6D-2 0.00030 -0.00029 -0.00005 -0.00014 -0.00056
103 6 H 1S 0.00210 -0.00579 -0.00110 -0.00587 0.00000
104 2S 0.00398 -0.01049 -0.00202 -0.00850 0.00000
105 3S 0.00182 -0.00493 -0.00094 -0.00288 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002
107 4PY 0.00029 -0.00074 -0.00014 -0.00063 0.00000
108 4PZ -0.00021 0.00046 0.00009 0.00012 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00016
110 5PY 0.00055 -0.00115 -0.00022 -0.00064 0.00000
111 5PZ -0.00058 0.00107 0.00019 0.00045 0.00000
112 6D 0 -0.00022 0.00039 0.00007 0.00018 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
114 6D-1 -0.00009 0.00014 0.00003 0.00004 0.00000
115 6D+2 -0.00011 0.00021 0.00004 0.00013 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
117 7 H 1S 0.00210 -0.00579 -0.00110 -0.00587 0.00240
118 2S 0.00398 -0.01049 -0.00202 -0.00850 0.00349
119 3S 0.00182 -0.00493 -0.00094 -0.00288 0.00681
120 4PX 0.00026 -0.00064 -0.00012 -0.00054 0.00004
121 4PY -0.00015 0.00037 0.00007 0.00031 -0.00003
122 4PZ -0.00021 0.00046 0.00009 0.00012 -0.00020
123 5PX 0.00048 -0.00099 -0.00019 -0.00055 -0.00043
124 5PY -0.00027 0.00057 0.00011 0.00032 0.00034
125 5PZ -0.00058 0.00107 0.00019 0.00045 -0.00003
126 6D 0 -0.00022 0.00039 0.00007 0.00018 -0.00009
127 6D+1 -0.00008 0.00012 0.00002 0.00003 -0.00007
128 6D-1 0.00004 -0.00007 -0.00001 -0.00002 0.00007
129 6D+2 0.00005 -0.00010 -0.00002 -0.00007 0.00001
130 6D-2 -0.00009 0.00018 0.00003 0.00011 0.00001
131 8 H 1S 0.00210 -0.00579 -0.00110 -0.00587 -0.00240
132 2S 0.00398 -0.01049 -0.00202 -0.00850 -0.00349
133 3S 0.00182 -0.00493 -0.00094 -0.00288 -0.00681
134 4PX -0.00026 0.00064 0.00012 0.00054 0.00004
135 4PY -0.00015 0.00037 0.00007 0.00031 0.00003
136 4PZ -0.00021 0.00046 0.00009 0.00012 0.00020
137 5PX -0.00048 0.00099 0.00019 0.00055 -0.00043
138 5PY -0.00027 0.00057 0.00011 0.00032 -0.00034
139 5PZ -0.00058 0.00107 0.00019 0.00045 0.00003
140 6D 0 -0.00022 0.00039 0.00007 0.00018 0.00009
141 6D+1 0.00008 -0.00012 -0.00002 -0.00003 -0.00007
142 6D-1 0.00004 -0.00007 -0.00001 -0.00002 -0.00007
143 6D+2 0.00005 -0.00010 -0.00002 -0.00007 -0.00001
144 6D-2 0.00009 -0.00018 -0.00003 -0.00011 0.00001
6 7 8 9 10
6 5PY 0.05523
7 5PZ 0.00000 0.05224
8 6PX 0.00000 0.00000 0.08392
9 6PY 0.06808 0.00000 0.00000 0.08392
10 6PZ 0.00000 0.06753 0.00000 0.00000 0.08736
11 7PX 0.00000 0.00000 0.04164 0.00000 0.00000
12 7PY 0.03372 0.00000 0.00000 0.04164 0.00000
13 7PZ 0.00000 0.02968 0.00000 0.00000 0.03857
14 8D 0 0.00000 -0.00432 0.00000 0.00000 -0.00557
15 8D+1 0.00000 0.00000 0.00334 0.00000 0.00000
16 8D-1 0.00269 0.00000 0.00000 0.00334 0.00000
17 8D+2 -0.00346 0.00000 0.00000 -0.00427 0.00000
18 8D-2 0.00000 0.00000 -0.00427 0.00000 0.00000
19 9D 0 0.00000 -0.00651 0.00000 0.00000 -0.00843
20 9D+1 0.00000 0.00000 0.00415 0.00000 0.00000
21 9D-1 0.00332 0.00000 0.00000 0.00415 0.00000
22 9D+2 -0.00411 0.00000 0.00000 -0.00508 0.00000
23 9D-2 0.00000 0.00000 -0.00508 0.00000 0.00000
24 10F 0 0.00000 0.00099 0.00000 0.00000 0.00129
25 10F+1 0.00000 0.00000 0.00016 0.00000 0.00000
26 10F-1 0.00014 0.00000 0.00000 0.00016 0.00000
27 10F+2 -0.00015 0.00000 0.00000 -0.00018 0.00000
28 10F-2 0.00000 0.00000 -0.00018 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00040 0.00000 0.00000 -0.00051
31 2 C 1S 0.00000 0.01509 0.00000 0.00000 0.01811
32 2S 0.00000 -0.03918 0.00000 0.00000 -0.04758
33 3S 0.00000 -0.00762 0.00000 0.00000 -0.00923
34 4S 0.00000 -0.01925 0.00000 0.00000 -0.02342
35 5PX 0.00000 0.00000 -0.00031 0.00000 0.00000
36 5PY 0.00037 0.00000 0.00000 -0.00031 0.00000
37 5PZ 0.00000 -0.04281 0.00000 0.00000 -0.05624
38 6PX 0.00000 0.00000 -0.00132 0.00000 0.00000
39 6PY -0.00031 0.00000 0.00000 -0.00132 0.00000
40 6PZ 0.00000 -0.05624 0.00000 0.00000 -0.07384
41 7PX 0.00000 0.00000 -0.00676 0.00000 0.00000
42 7PY -0.00511 0.00000 0.00000 -0.00676 0.00000
43 7PZ 0.00000 -0.02693 0.00000 0.00000 -0.03528
44 8D 0 0.00000 -0.00341 0.00000 0.00000 -0.00448
45 8D+1 0.00000 0.00000 0.00211 0.00000 0.00000
46 8D-1 0.00168 0.00000 0.00000 0.00211 0.00000
47 8D+2 -0.00044 0.00000 0.00000 -0.00059 0.00000
48 8D-2 0.00000 0.00000 -0.00059 0.00000 0.00000
49 9D 0 0.00000 -0.00552 0.00000 0.00000 -0.00724
50 9D+1 0.00000 0.00000 0.00497 0.00000 0.00000
51 9D-1 0.00400 0.00000 0.00000 0.00497 0.00000
52 9D+2 -0.00108 0.00000 0.00000 -0.00139 0.00000
53 9D-2 0.00000 0.00000 -0.00139 0.00000 0.00000
54 10F 0 0.00000 -0.00167 0.00000 0.00000 -0.00211
55 10F+1 0.00000 0.00000 0.00089 0.00000 0.00000
56 10F-1 0.00073 0.00000 0.00000 0.00089 0.00000
57 10F+2 0.00002 0.00000 0.00000 0.00003 0.00000
58 10F-2 0.00000 0.00000 0.00003 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 -0.00017 0.00000 0.00000 -0.00017
61 3 H 1S 0.03869 0.01400 0.00000 0.04773 0.01797
62 2S 0.06187 0.02050 0.00000 0.07632 0.02635
63 3S 0.02915 0.00953 0.00000 0.03605 0.01233
64 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
65 4PY -0.00282 -0.00145 0.00000 -0.00347 -0.00186
66 4PZ -0.00157 0.00052 0.00000 -0.00194 0.00068
67 5PX 0.00000 0.00000 0.00296 0.00000 0.00000
68 5PY -0.00311 -0.00148 0.00000 -0.00383 -0.00191
69 5PZ -0.00234 0.00207 0.00000 -0.00289 0.00269
70 6D 0 -0.00015 -0.00048 0.00000 -0.00018 -0.00062
71 6D+1 0.00000 0.00000 -0.00017 0.00000 0.00000
72 6D-1 0.00070 -0.00025 0.00000 0.00086 -0.00032
73 6D+2 -0.00062 -0.00033 0.00000 -0.00076 -0.00043
74 6D-2 0.00000 0.00000 -0.00051 0.00000 0.00000
75 4 H 1S -0.01934 0.01400 -0.04133 -0.02386 0.01797
76 2S -0.03093 0.02050 -0.06609 -0.03816 0.02635
77 3S -0.01458 0.00953 -0.03122 -0.01802 0.01233
78 4PX -0.00171 0.00126 -0.00226 -0.00211 0.00161
79 4PY 0.00014 0.00073 -0.00211 0.00018 0.00093
80 4PZ 0.00079 0.00052 0.00168 0.00097 0.00068
81 5PX -0.00239 0.00129 -0.00213 -0.00294 0.00166
82 5PY 0.00102 0.00074 -0.00294 0.00126 0.00096
83 5PZ 0.00117 0.00207 0.00250 0.00144 0.00269
84 6D 0 0.00007 -0.00048 0.00016 0.00009 -0.00062
85 6D+1 0.00036 0.00021 0.00060 0.00045 0.00028
86 6D-1 0.00007 0.00012 0.00045 0.00009 0.00016
87 6D+2 -0.00046 0.00017 -0.00011 -0.00057 0.00022
88 6D-2 -0.00009 0.00029 -0.00070 -0.00011 0.00037
89 5 H 1S -0.01934 0.01400 0.04133 -0.02386 0.01797
90 2S -0.03093 0.02050 0.06609 -0.03816 0.02635
91 3S -0.01458 0.00953 0.03122 -0.01802 0.01233
92 4PX 0.00171 -0.00126 -0.00226 0.00211 -0.00161
93 4PY 0.00014 0.00073 0.00211 0.00018 0.00093
94 4PZ 0.00079 0.00052 -0.00168 0.00097 0.00068
95 5PX 0.00239 -0.00129 -0.00213 0.00294 -0.00166
96 5PY 0.00102 0.00074 0.00294 0.00126 0.00096
97 5PZ 0.00117 0.00207 -0.00250 0.00144 0.00269
98 6D 0 0.00007 -0.00048 -0.00016 0.00009 -0.00062
99 6D+1 -0.00036 -0.00021 0.00060 -0.00045 -0.00028
100 6D-1 0.00007 0.00012 -0.00045 0.00009 0.00016
101 6D+2 -0.00046 0.00017 0.00011 -0.00057 0.00022
102 6D-2 0.00009 -0.00029 -0.00070 0.00011 -0.00037
103 6 H 1S 0.00277 0.00423 0.00000 0.00394 0.00627
104 2S 0.00403 0.00866 0.00000 0.00583 0.01218
105 3S 0.00786 0.00721 0.00000 0.01009 0.00956
106 4PX 0.00000 0.00000 -0.00004 0.00000 0.00000
107 4PY 0.00006 0.00054 0.00000 0.00011 0.00077
108 4PZ -0.00023 -0.00072 0.00000 -0.00026 -0.00092
109 5PX 0.00000 0.00000 0.00016 0.00000 0.00000
110 5PY -0.00062 0.00098 0.00000 -0.00073 0.00131
111 5PZ -0.00003 -0.00207 0.00000 -0.00001 -0.00269
112 6D 0 -0.00011 -0.00040 0.00000 -0.00013 -0.00052
113 6D+1 0.00000 0.00000 0.00007 0.00000 0.00000
114 6D-1 -0.00011 -0.00030 0.00000 -0.00013 -0.00039
115 6D+2 0.00001 -0.00020 0.00000 0.00000 -0.00028
116 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000
117 7 H 1S -0.00138 0.00423 0.00342 -0.00197 0.00627
118 2S -0.00202 0.00866 0.00505 -0.00291 0.01218
119 3S -0.00393 0.00721 0.00874 -0.00505 0.00956
120 4PX -0.00003 0.00047 0.00007 -0.00006 0.00067
121 4PY 0.00000 -0.00027 -0.00006 0.00000 -0.00038
122 4PZ 0.00011 -0.00072 -0.00023 0.00013 -0.00092
123 5PX 0.00034 0.00085 -0.00050 0.00038 0.00114
124 5PY -0.00004 -0.00049 0.00038 -0.00006 -0.00066
125 5PZ 0.00002 -0.00207 -0.00001 0.00000 -0.00269
126 6D 0 0.00005 -0.00040 -0.00011 0.00007 -0.00052
127 6D+1 0.00007 -0.00026 -0.00008 0.00009 -0.00034
128 6D-1 0.00002 0.00015 0.00009 0.00002 0.00019
129 6D+2 0.00002 0.00010 0.00001 0.00002 0.00014
130 6D-2 0.00001 -0.00018 0.00001 0.00001 -0.00024
131 8 H 1S -0.00138 0.00423 -0.00342 -0.00197 0.00627
132 2S -0.00202 0.00866 -0.00505 -0.00291 0.01218
133 3S -0.00393 0.00721 -0.00874 -0.00505 0.00956
134 4PX 0.00003 -0.00047 0.00007 0.00006 -0.00067
135 4PY 0.00000 -0.00027 0.00006 0.00000 -0.00038
136 4PZ 0.00011 -0.00072 0.00023 0.00013 -0.00092
137 5PX -0.00034 -0.00085 -0.00050 -0.00038 -0.00114
138 5PY -0.00004 -0.00049 -0.00038 -0.00006 -0.00066
139 5PZ 0.00002 -0.00207 0.00001 0.00000 -0.00269
140 6D 0 0.00005 -0.00040 0.00011 0.00007 -0.00052
141 6D+1 -0.00007 0.00026 -0.00008 -0.00009 0.00034
142 6D-1 0.00002 0.00015 -0.00009 0.00002 0.00019
143 6D+2 0.00002 0.00010 -0.00001 0.00002 0.00014
144 6D-2 -0.00001 0.00018 0.00001 -0.00001 0.00024
11 12 13 14 15
11 7PX 0.02110
12 7PY 0.00000 0.02110
13 7PZ 0.00000 0.00000 0.01750
14 8D 0 0.00000 0.00000 -0.00241 0.00036
15 8D+1 0.00181 0.00000 0.00000 0.00000 0.00018
16 8D-1 0.00000 0.00181 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00216 0.00000 0.00000 0.00000
18 8D-2 -0.00216 0.00000 0.00000 0.00000 -0.00018
19 9D 0 0.00000 0.00000 -0.00373 0.00054 0.00000
20 9D+1 0.00242 0.00000 0.00000 0.00000 0.00029
21 9D-1 0.00000 0.00242 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00261 0.00000 0.00000 0.00000
23 9D-2 -0.00261 0.00000 0.00000 0.00000 -0.00023
24 10F 0 0.00000 0.00000 0.00060 -0.00009 0.00000
25 10F+1 0.00001 0.00000 0.00000 0.00000 -0.00002
26 10F-1 0.00000 0.00001 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00009 0.00000 0.00000 0.00000
28 10F-2 -0.00009 0.00000 0.00000 0.00000 -0.00001
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.00022 0.00003 0.00000
31 2 C 1S 0.00000 0.00000 0.00524 -0.00162 0.00000
32 2S 0.00000 0.00000 -0.01244 0.00409 0.00000
33 3S 0.00000 0.00000 -0.00230 0.00080 0.00000
34 4S 0.00000 0.00000 -0.00636 0.00196 0.00000
35 5PX -0.00511 0.00000 0.00000 0.00000 -0.00168
36 5PY 0.00000 -0.00511 0.00000 0.00000 0.00000
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112 6D 0 0.00000 0.00000 -0.00023 -0.00035 -0.00018
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00049 0.00076 0.00032
115 6D+2 0.00000 0.00000 -0.00058 -0.00089 -0.00039
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
117 7 H 1S 0.00002 -0.00004 -0.00345 -0.00915 -0.00701
118 2S 0.00004 -0.00006 -0.00915 -0.01884 -0.01195
119 3S 0.00006 -0.00011 -0.00701 -0.01195 -0.00641
120 4PX 0.00000 0.00000 -0.00037 -0.00088 -0.00061
121 4PY 0.00000 0.00000 -0.00058 -0.00076 -0.00025
122 4PZ 0.00000 0.00001 -0.00045 -0.00082 -0.00046
123 5PX 0.00000 0.00000 -0.00116 -0.00198 -0.00096
124 5PY 0.00000 0.00000 -0.00100 -0.00154 -0.00069
125 5PZ -0.00001 0.00001 -0.00118 -0.00190 -0.00097
126 6D 0 0.00000 0.00000 -0.00007 -0.00009 -0.00004
127 6D+1 0.00000 0.00000 -0.00025 -0.00042 -0.00021
128 6D-1 0.00000 0.00000 0.00005 0.00009 0.00006
129 6D+2 0.00000 0.00000 -0.00025 -0.00042 -0.00021
130 6D-2 0.00000 0.00000 -0.00007 -0.00007 -0.00001
131 8 H 1S 0.00001 0.00000 -0.00345 -0.00915 -0.00701
132 2S 0.00001 -0.00001 -0.00915 -0.01884 -0.01195
133 3S 0.00003 0.00002 -0.00701 -0.01195 -0.00641
134 4PX 0.00000 0.00000 0.00037 0.00088 0.00061
135 4PY 0.00000 0.00000 -0.00058 -0.00076 -0.00025
136 4PZ 0.00000 0.00000 -0.00045 -0.00082 -0.00046
137 5PX 0.00000 0.00001 0.00116 0.00198 0.00096
138 5PY 0.00000 0.00001 -0.00100 -0.00154 -0.00069
139 5PZ -0.00001 0.00001 -0.00118 -0.00190 -0.00097
140 6D 0 0.00000 0.00000 -0.00007 -0.00009 -0.00004
141 6D+1 0.00000 0.00000 0.00025 0.00042 0.00021
142 6D-1 0.00000 0.00000 0.00005 0.00009 0.00006
143 6D+2 0.00000 0.00000 -0.00025 -0.00042 -0.00021
144 6D-2 0.00000 0.00000 0.00007 0.00007 0.00001
106 107 108 109 110
106 4PX 0.00002
107 4PY 0.00000 0.00023
108 4PZ 0.00000 0.00009 0.00006
109 5PX 0.00005 0.00000 0.00000 0.00010
110 5PY 0.00000 0.00021 0.00008 0.00000 0.00023
111 5PZ 0.00000 0.00008 0.00010 0.00000 0.00008
112 6D 0 0.00000 -0.00002 0.00000 0.00000 -0.00002
113 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
114 6D-1 0.00000 0.00003 0.00003 0.00000 0.00004
115 6D+2 0.00000 -0.00005 -0.00002 0.00000 -0.00005
116 6D-2 0.00001 0.00000 0.00000 0.00002 0.00000
117 7 H 1S -0.00069 -0.00003 -0.00045 -0.00145 -0.00050
118 2S -0.00110 -0.00038 -0.00082 -0.00232 -0.00094
119 3S -0.00052 -0.00041 -0.00046 -0.00108 -0.00048
120 4PX -0.00004 -0.00001 -0.00004 -0.00008 -0.00005
121 4PY 0.00003 -0.00005 -0.00001 0.00007 -0.00004
122 4PZ -0.00003 -0.00003 -0.00001 -0.00006 -0.00005
123 5PX -0.00004 -0.00007 -0.00008 -0.00008 -0.00010
124 5PY 0.00005 -0.00008 -0.00002 0.00010 -0.00008
125 5PZ -0.00004 -0.00010 0.00000 -0.00009 -0.00012
126 6D 0 0.00000 -0.00001 0.00001 0.00001 -0.00001
127 6D+1 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003
128 6D-1 0.00001 0.00000 0.00000 0.00002 0.00001
129 6D+2 0.00000 -0.00002 -0.00001 0.00000 -0.00002
130 6D-2 0.00001 -0.00001 0.00000 0.00002 0.00000
131 8 H 1S 0.00069 -0.00003 -0.00045 0.00145 -0.00050
132 2S 0.00110 -0.00038 -0.00082 0.00232 -0.00094
133 3S 0.00052 -0.00041 -0.00046 0.00108 -0.00048
134 4PX -0.00004 0.00001 0.00004 -0.00008 0.00005
135 4PY -0.00003 -0.00005 -0.00001 -0.00007 -0.00004
136 4PZ 0.00003 -0.00003 -0.00001 0.00006 -0.00005
137 5PX -0.00004 0.00007 0.00008 -0.00008 0.00010
138 5PY -0.00005 -0.00008 -0.00002 -0.00010 -0.00008
139 5PZ 0.00004 -0.00010 0.00000 0.00009 -0.00012
140 6D 0 0.00000 -0.00001 0.00001 -0.00001 -0.00001
141 6D+1 -0.00001 0.00002 0.00001 -0.00002 0.00003
142 6D-1 -0.00001 0.00000 0.00000 -0.00002 0.00001
143 6D+2 0.00000 -0.00002 -0.00001 0.00000 -0.00002
144 6D-2 0.00001 0.00001 0.00000 0.00002 0.00000
111 112 113 114 115
111 5PZ 0.00019
112 6D 0 0.00001 0.00001
113 6D+1 0.00000 0.00000 0.00000
114 6D-1 0.00004 0.00000 0.00000 0.00001
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
117 7 H 1S -0.00118 -0.00007 -0.00008 -0.00024 0.00006
118 2S -0.00190 -0.00009 -0.00013 -0.00041 0.00015
119 3S -0.00097 -0.00004 -0.00006 -0.00021 0.00009
120 4PX -0.00011 -0.00001 0.00000 -0.00002 0.00001
121 4PY 0.00001 0.00001 0.00000 0.00000 0.00001
122 4PZ 0.00000 0.00001 0.00000 -0.00001 0.00001
123 5PX -0.00015 -0.00001 0.00000 -0.00004 0.00002
124 5PY -0.00002 0.00001 0.00001 -0.00001 0.00002
125 5PZ 0.00004 0.00002 -0.00001 0.00000 0.00002
126 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
129 6D+2 -0.00003 0.00000 0.00000 -0.00001 0.00000
130 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
131 8 H 1S -0.00118 -0.00007 0.00008 -0.00024 0.00006
132 2S -0.00190 -0.00009 0.00013 -0.00041 0.00015
133 3S -0.00097 -0.00004 0.00006 -0.00021 0.00009
134 4PX 0.00011 0.00001 0.00000 0.00002 -0.00001
135 4PY 0.00001 0.00001 0.00000 0.00000 0.00001
136 4PZ 0.00000 0.00001 0.00000 -0.00001 0.00001
137 5PX 0.00015 0.00001 0.00000 0.00004 -0.00002
138 5PY -0.00002 0.00001 -0.00001 -0.00001 0.00002
139 5PZ 0.00004 0.00002 0.00001 0.00000 0.00002
140 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 -0.00003 0.00000 0.00000 -0.00001 0.00000
144 6D-2 -0.00001 0.00000 0.00000 0.00000 0.00000
116 117 118 119 120
116 6D-2 0.00000
117 7 H 1S -0.00025 0.03745
118 2S -0.00040 0.05622 0.08565
119 3S -0.00019 0.02428 0.03801 0.01844
120 4PX -0.00001 0.00254 0.00378 0.00159 0.00018
121 4PY 0.00001 -0.00147 -0.00218 -0.00092 -0.00009
122 4PZ -0.00001 0.00118 0.00180 0.00073 0.00007
123 5PX -0.00001 0.00235 0.00365 0.00160 0.00017
124 5PY 0.00002 -0.00136 -0.00211 -0.00092 -0.00007
125 5PZ -0.00002 0.00129 0.00204 0.00088 0.00007
126 6D 0 0.00000 -0.00023 -0.00035 -0.00018 -0.00002
127 6D+1 0.00000 0.00042 0.00066 0.00028 0.00003
128 6D-1 0.00000 -0.00024 -0.00038 -0.00016 -0.00001
129 6D+2 0.00000 0.00029 0.00044 0.00020 0.00002
130 6D-2 0.00000 -0.00050 -0.00077 -0.00034 -0.00003
131 8 H 1S 0.00025 -0.00345 -0.00915 -0.00701 0.00031
132 2S 0.00040 -0.00915 -0.01884 -0.01195 0.00022
133 3S 0.00019 -0.00701 -0.01195 -0.00641 -0.00009
134 4PX -0.00001 -0.00031 -0.00022 0.00009 -0.00006
135 4PY -0.00001 0.00061 0.00114 0.00065 0.00002
136 4PZ 0.00001 -0.00045 -0.00082 -0.00046 -0.00002
137 5PX -0.00001 -0.00029 -0.00034 -0.00012 -0.00006
138 5PY -0.00002 0.00151 0.00248 0.00118 0.00009
139 5PZ 0.00002 -0.00118 -0.00190 -0.00097 -0.00007
140 6D 0 0.00000 -0.00007 -0.00009 -0.00004 -0.00001
141 6D+1 0.00000 0.00017 0.00029 0.00016 0.00001
142 6D-1 0.00000 0.00019 0.00032 0.00016 0.00001
143 6D+2 0.00000 0.00018 0.00027 0.00011 0.00002
144 6D-2 0.00000 -0.00018 -0.00032 -0.00017 0.00000
121 122 123 124 125
121 4PY 0.00008
122 4PZ -0.00004 0.00006
123 5PX -0.00007 0.00007 0.00020
124 5PY 0.00009 -0.00004 -0.00005 0.00014
125 5PZ -0.00004 0.00010 0.00007 -0.00004 0.00019
126 6D 0 0.00001 0.00000 -0.00002 0.00001 0.00001
127 6D+1 -0.00001 0.00002 0.00003 -0.00001 0.00004
128 6D-1 0.00001 -0.00001 -0.00001 0.00001 -0.00002
129 6D+2 -0.00001 0.00001 0.00003 0.00000 0.00001
130 6D-2 0.00002 -0.00001 -0.00003 0.00003 -0.00001
131 8 H 1S 0.00061 -0.00045 0.00029 0.00151 -0.00118
132 2S 0.00114 -0.00082 0.00034 0.00248 -0.00190
133 3S 0.00065 -0.00046 0.00012 0.00118 -0.00097
134 4PX -0.00002 0.00002 -0.00006 -0.00009 0.00007
135 4PY -0.00003 0.00004 0.00003 -0.00006 0.00009
136 4PZ 0.00004 -0.00001 -0.00002 0.00008 0.00000
137 5PX -0.00003 0.00002 -0.00008 -0.00010 0.00006
138 5PY -0.00006 0.00008 0.00010 -0.00007 0.00014
139 5PZ 0.00009 0.00000 -0.00006 0.00014 0.00004
140 6D 0 0.00000 0.00001 -0.00001 0.00000 0.00002
141 6D+1 -0.00002 0.00000 0.00000 -0.00003 0.00000
142 6D-1 -0.00001 0.00001 0.00001 -0.00002 0.00001
143 6D+2 0.00000 0.00000 0.00002 0.00001 0.00000
144 6D-2 0.00001 -0.00001 -0.00001 0.00002 -0.00003
126 127 128 129 130
126 6D 0 0.00001
127 6D+1 0.00000 0.00001
128 6D-1 0.00000 0.00000 0.00000
129 6D+2 0.00000 0.00000 0.00000 0.00000
130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
131 8 H 1S -0.00007 -0.00017 0.00019 0.00018 0.00018
132 2S -0.00009 -0.00029 0.00032 0.00027 0.00032
133 3S -0.00004 -0.00016 0.00016 0.00011 0.00017
134 4PX 0.00001 0.00001 -0.00001 -0.00002 0.00000
135 4PY 0.00000 0.00002 -0.00001 0.00000 -0.00001
136 4PZ 0.00001 0.00000 0.00001 0.00000 0.00001
137 5PX 0.00001 0.00000 -0.00001 -0.00002 -0.00001
138 5PY 0.00000 0.00003 -0.00002 0.00001 -0.00002
139 5PZ 0.00002 0.00000 0.00001 0.00000 0.00003
140 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
144 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
131 132 133 134 135
131 8 H 1S 0.03745
132 2S 0.05622 0.08565
133 3S 0.02428 0.03801 0.01844
134 4PX -0.00254 -0.00378 -0.00159 0.00018
135 4PY -0.00147 -0.00218 -0.00092 0.00009 0.00008
136 4PZ 0.00118 0.00180 0.00073 -0.00007 -0.00004
137 5PX -0.00235 -0.00365 -0.00160 0.00017 0.00007
138 5PY -0.00136 -0.00211 -0.00092 0.00007 0.00009
139 5PZ 0.00129 0.00204 0.00088 -0.00007 -0.00004
140 6D 0 -0.00023 -0.00035 -0.00018 0.00002 0.00001
141 6D+1 -0.00042 -0.00066 -0.00028 0.00003 0.00001
142 6D-1 -0.00024 -0.00038 -0.00016 0.00001 0.00001
143 6D+2 0.00029 0.00044 0.00020 -0.00002 -0.00001
144 6D-2 0.00050 0.00077 0.00034 -0.00003 -0.00002
136 137 138 139 140
136 4PZ 0.00006
137 5PX -0.00007 0.00020
138 5PY -0.00004 0.00005 0.00014
139 5PZ 0.00010 -0.00007 -0.00004 0.00019
140 6D 0 0.00000 0.00002 0.00001 0.00001 0.00001
141 6D+1 -0.00002 0.00003 0.00001 -0.00004 0.00000
142 6D-1 -0.00001 0.00001 0.00001 -0.00002 0.00000
143 6D+2 0.00001 -0.00003 0.00000 0.00001 0.00000
144 6D-2 0.00001 -0.00003 -0.00003 0.00001 0.00000
141 142 143 144
141 6D+1 0.00001
142 6D-1 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.97884
2 2S -0.01722 0.37706
3 3S 0.02564 0.05797 0.01885
4 4S -0.00816 0.14186 0.01875 0.07939
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11046
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08327
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01497
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.00041 0.00000 -0.00001 0.00000
32 2S -0.00041 0.01210 0.00106 -0.00298 0.00000
33 3S 0.00000 0.00106 0.00005 -0.00038 0.00000
34 4S -0.00001 -0.00298 -0.00038 -0.01035 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00003 0.00806 0.00046 0.00355 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00003
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00192 0.03572 0.00428 0.01523 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00090
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00108 0.01435 0.00173 0.00782 0.00000
44 8D 0 -0.00002 0.00093 0.00011 0.00017 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00007
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00051 0.00372 0.00066 0.00089 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00133
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00006 0.00025 0.00006 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00014
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00026 0.01629 0.00143 0.00849 0.00000
62 2S -0.00259 0.03779 0.00471 0.02111 0.00000
63 3S -0.00046 0.00515 0.00062 0.00366 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00012
65 4PY -0.00007 0.00126 0.00020 0.00028 0.00000
66 4PZ -0.00001 0.00020 0.00003 0.00004 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00083
68 5PY -0.00024 0.00096 0.00017 0.00031 0.00000
69 5PZ -0.00007 0.00043 0.00007 0.00011 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
72 6D-1 -0.00004 0.00007 0.00002 0.00001 0.00000
73 6D+2 -0.00005 0.00008 0.00002 0.00001 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00014
75 4 H 1S -0.00026 0.01629 0.00143 0.00849 0.00738
76 2S -0.00259 0.03779 0.00471 0.02111 0.01827
77 3S -0.00046 0.00515 0.00062 0.00366 0.00336
78 4PX -0.00005 0.00094 0.00015 0.00021 0.00052
79 4PY -0.00002 0.00031 0.00005 0.00007 0.00038
80 4PZ -0.00001 0.00020 0.00003 0.00004 0.00024
81 5PX -0.00018 0.00072 0.00013 0.00024 0.00039
82 5PY -0.00006 0.00024 0.00004 0.00008 0.00079
83 5PZ -0.00007 0.00043 0.00007 0.00011 0.00052
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
85 6D+1 -0.00003 0.00005 0.00002 0.00001 0.00014
86 6D-1 -0.00001 0.00002 0.00001 0.00000 0.00009
87 6D+2 -0.00001 0.00002 0.00001 0.00000 0.00000
88 6D-2 -0.00004 0.00006 0.00002 0.00001 0.00021
89 5 H 1S -0.00026 0.01629 0.00143 0.00849 0.00738
90 2S -0.00259 0.03779 0.00471 0.02111 0.01827
91 3S -0.00046 0.00515 0.00062 0.00366 0.00336
92 4PX -0.00005 0.00094 0.00015 0.00021 0.00052
93 4PY -0.00002 0.00031 0.00005 0.00007 0.00038
94 4PZ -0.00001 0.00020 0.00003 0.00004 0.00024
95 5PX -0.00018 0.00072 0.00013 0.00024 0.00039
96 5PY -0.00006 0.00024 0.00004 0.00008 0.00079
97 5PZ -0.00007 0.00043 0.00007 0.00011 0.00052
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
99 6D+1 -0.00003 0.00005 0.00002 0.00001 0.00014
100 6D-1 -0.00001 0.00002 0.00001 0.00000 0.00009
101 6D+2 -0.00001 0.00002 0.00001 0.00000 0.00000
102 6D-2 -0.00004 0.00006 0.00002 0.00001 0.00021
103 6 H 1S 0.00000 -0.00008 0.00000 -0.00070 0.00000
104 2S 0.00001 -0.00120 -0.00006 -0.00303 0.00000
105 3S 0.00008 -0.00197 -0.00018 -0.00216 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 -0.00001 0.00000 -0.00003 0.00000
108 4PZ 0.00000 0.00001 0.00000 0.00001 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 -0.00012 -0.00001 -0.00012 0.00000
111 5PZ 0.00000 0.00020 0.00001 0.00016 0.00000
112 6D 0 0.00000 0.00001 0.00000 0.00001 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
117 7 H 1S 0.00000 -0.00008 0.00000 -0.00070 0.00000
118 2S 0.00001 -0.00120 -0.00006 -0.00303 -0.00004
119 3S 0.00008 -0.00197 -0.00018 -0.00216 -0.00027
120 4PX 0.00000 -0.00001 0.00000 -0.00002 0.00000
121 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000
122 4PZ 0.00000 0.00001 0.00000 0.00001 0.00000
123 5PX 0.00000 -0.00009 0.00000 -0.00009 0.00000
124 5PY 0.00000 -0.00003 0.00000 -0.00003 0.00000
125 5PZ 0.00000 0.00020 0.00001 0.00016 0.00000
126 6D 0 0.00000 0.00001 0.00000 0.00001 0.00000
127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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119 3S 0.00000 0.00000 -0.00182 -0.00790 -0.00724
120 4PX 0.00000 0.00000 0.00000 -0.00005 -0.00004
121 4PY 0.00000 0.00000 0.00000 0.00007 0.00003
122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 5PX 0.00000 0.00000 -0.00010 -0.00052 -0.00025
124 5PY 0.00000 0.00000 0.00016 0.00070 0.00031
125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
126 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
129 6D+2 0.00000 0.00000 0.00000 0.00003 0.00001
130 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
131 8 H 1S 0.00000 0.00000 -0.00001 -0.00073 -0.00182
132 2S 0.00000 0.00000 -0.00073 -0.00614 -0.00790
133 3S 0.00000 0.00000 -0.00182 -0.00790 -0.00724
134 4PX 0.00000 0.00000 0.00000 -0.00005 -0.00004
135 4PY 0.00000 0.00000 0.00000 0.00007 0.00003
136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
137 5PX 0.00000 0.00000 -0.00010 -0.00052 -0.00025
138 5PY 0.00000 0.00000 0.00016 0.00070 0.00031
139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
140 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000 0.00003 0.00001
144 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
106 107 108 109 110
106 4PX 0.00005
107 4PY 0.00000 0.00047
108 4PZ 0.00000 0.00000 0.00012
109 5PX 0.00006 0.00000 0.00000 0.00021
110 5PY 0.00000 0.00026 0.00000 0.00000 0.00046
111 5PZ 0.00000 0.00000 0.00012 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
117 7 H 1S 0.00000 0.00000 0.00000 0.00013 -0.00008
118 2S 0.00006 -0.00004 0.00000 0.00061 -0.00043
119 3S 0.00003 -0.00005 0.00000 0.00028 -0.00022
120 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
121 4PY 0.00000 0.00000 0.00000 0.00001 0.00001
122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 5PX 0.00000 -0.00001 0.00000 0.00000 -0.00004
124 5PY 0.00001 0.00001 0.00000 0.00005 0.00004
125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
126 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
129 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
131 8 H 1S 0.00000 0.00000 0.00000 0.00013 -0.00008
132 2S 0.00006 -0.00004 0.00000 0.00061 -0.00043
133 3S 0.00003 -0.00005 0.00000 0.00028 -0.00022
134 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
135 4PY 0.00000 0.00000 0.00000 0.00001 0.00001
136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
137 5PX 0.00000 -0.00001 0.00000 0.00000 -0.00004
138 5PY 0.00001 0.00001 0.00000 0.00005 0.00004
139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
140 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114 115
111 5PZ 0.00038
112 6D 0 0.00000 0.00001
113 6D+1 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00002
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
117 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
118 2S 0.00000 0.00001 0.00000 0.00000 -0.00001
119 3S 0.00000 0.00000 0.00000 0.00000 0.00000
120 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
121 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
124 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
125 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
126 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
129 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
131 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
132 2S 0.00000 0.00001 0.00000 0.00000 -0.00001
133 3S 0.00000 0.00000 0.00000 0.00000 0.00000
134 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
135 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
137 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
138 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
139 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
140 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 117 118 119 120
116 6D-2 0.00001
117 7 H 1S 0.00001 0.07489
118 2S 0.00004 0.07942 0.17131
119 3S 0.00001 0.01814 0.05996 0.03687
120 4PX 0.00000 0.00000 0.00000 0.00000 0.00036
121 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
122 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
124 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
126 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
129 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
131 8 H 1S 0.00001 -0.00001 -0.00073 -0.00182 0.00000
132 2S 0.00004 -0.00073 -0.00614 -0.00790 0.00002
133 3S 0.00001 -0.00182 -0.00790 -0.00724 -0.00001
134 4PX 0.00000 0.00000 0.00002 -0.00001 0.00000
135 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
137 5PX 0.00000 0.00005 0.00018 0.00006 0.00001
138 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
140 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00003 0.00001 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
121 122 123 124 125
121 4PY 0.00015
122 4PZ 0.00000 0.00012
123 5PX 0.00000 0.00000 0.00040
124 5PY 0.00011 0.00000 0.00000 0.00027
125 5PZ 0.00000 0.00012 0.00000 0.00000 0.00038
126 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
129 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
131 8 H 1S 0.00000 0.00000 0.00005 0.00000 0.00000
132 2S 0.00000 0.00000 0.00018 0.00000 0.00000
133 3S 0.00000 0.00000 0.00006 0.00000 0.00000
134 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
135 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
137 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
138 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
140 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
126 127 128 129 130
126 6D 0 0.00001
127 6D+1 0.00000 0.00002
128 6D-1 0.00000 0.00000 0.00001
129 6D+2 0.00000 0.00000 0.00000 0.00001
130 6D-2 0.00000 0.00000 0.00000 0.00000 0.00002
131 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
132 2S 0.00001 0.00000 0.00000 0.00003 0.00000
133 3S 0.00000 0.00000 0.00000 0.00001 0.00000
134 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
135 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
137 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
138 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
140 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
131 132 133 134 135
131 8 H 1S 0.07489
132 2S 0.07942 0.17131
133 3S 0.01814 0.05996 0.03687
134 4PX 0.00000 0.00000 0.00000 0.00036
135 4PY 0.00000 0.00000 0.00000 0.00000 0.00015
136 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
137 5PX 0.00000 0.00000 0.00000 0.00021 0.00000
138 5PY 0.00000 0.00000 0.00000 0.00000 0.00011
139 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
140 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
136 137 138 139 140
136 4PZ 0.00012
137 5PX 0.00000 0.00040
138 5PY 0.00000 0.00000 0.00027
139 5PZ 0.00012 0.00000 0.00000 0.00038
140 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
141 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
142 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
143 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
144 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
141 142 143 144
141 6D+1 0.00002
142 6D-1 0.00000 0.00001
143 6D+2 0.00000 0.00000 0.00001
144 6D-2 0.00000 0.00000 0.00000 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96399 0.98199 0.98199 0.00000
2 2S 0.80975 0.40488 0.40488 0.00000
3 3S 0.15035 0.07518 0.07518 0.00000
4 4S 0.33030 0.16515 0.16515 0.00000
5 5PX 0.27441 0.13720 0.13720 0.00000
6 5PY 0.27441 0.13720 0.13720 0.00000
7 5PZ 0.26391 0.13195 0.13195 0.00000
8 6PX 0.51834 0.25917 0.25917 0.00000
9 6PY 0.51834 0.25917 0.25917 0.00000
10 6PZ 0.51898 0.25949 0.25949 0.00000
11 7PX 0.20681 0.10340 0.10340 0.00000
12 7PY 0.20681 0.10340 0.10340 0.00000
13 7PZ 0.13632 0.06816 0.06816 0.00000
14 8D 0 0.00548 0.00274 0.00274 0.00000
15 8D+1 0.00325 0.00162 0.00162 0.00000
16 8D-1 0.00325 0.00162 0.00162 0.00000
17 8D+2 0.00356 0.00178 0.00178 0.00000
18 8D-2 0.00356 0.00178 0.00178 0.00000
19 9D 0 0.01265 0.00633 0.00633 0.00000
20 9D+1 0.01707 0.00853 0.00853 0.00000
21 9D-1 0.01707 0.00853 0.00853 0.00000
22 9D+2 0.00890 0.00445 0.00445 0.00000
23 9D-2 0.00890 0.00445 0.00445 0.00000
24 10F 0 0.00199 0.00100 0.00100 0.00000
25 10F+1 0.00062 0.00031 0.00031 0.00000
26 10F-1 0.00062 0.00031 0.00031 0.00000
27 10F+2 0.00009 0.00005 0.00005 0.00000
28 10F-2 0.00009 0.00005 0.00005 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00118 0.00059 0.00059 0.00000
31 2 C 1S 1.96399 0.98199 0.98199 0.00000
32 2S 0.80975 0.40488 0.40488 0.00000
33 3S 0.15035 0.07518 0.07518 0.00000
34 4S 0.33030 0.16515 0.16515 0.00000
35 5PX 0.27441 0.13720 0.13720 0.00000
36 5PY 0.27441 0.13720 0.13720 0.00000
37 5PZ 0.26391 0.13195 0.13195 0.00000
38 6PX 0.51834 0.25917 0.25917 0.00000
39 6PY 0.51834 0.25917 0.25917 0.00000
40 6PZ 0.51898 0.25949 0.25949 0.00000
41 7PX 0.20681 0.10340 0.10340 0.00000
42 7PY 0.20681 0.10340 0.10340 0.00000
43 7PZ 0.13632 0.06816 0.06816 0.00000
44 8D 0 0.00548 0.00274 0.00274 0.00000
45 8D+1 0.00325 0.00162 0.00162 0.00000
46 8D-1 0.00325 0.00162 0.00162 0.00000
47 8D+2 0.00356 0.00178 0.00178 0.00000
48 8D-2 0.00356 0.00178 0.00178 0.00000
49 9D 0 0.01265 0.00633 0.00633 0.00000
50 9D+1 0.01707 0.00853 0.00853 0.00000
51 9D-1 0.01707 0.00853 0.00853 0.00000
52 9D+2 0.00890 0.00445 0.00445 0.00000
53 9D-2 0.00890 0.00445 0.00445 0.00000
54 10F 0 0.00199 0.00100 0.00100 0.00000
55 10F+1 0.00062 0.00031 0.00031 0.00000
56 10F-1 0.00062 0.00031 0.00031 0.00000
57 10F+2 0.00009 0.00005 0.00005 0.00000
58 10F-2 0.00009 0.00005 0.00005 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00118 0.00059 0.00059 0.00000
61 3 H 1S 0.26732 0.13366 0.13366 0.00000
62 2S 0.49817 0.24909 0.24909 0.00000
63 3S 0.11836 0.05918 0.05918 0.00000
64 4PX 0.00102 0.00051 0.00051 0.00000
65 4PY 0.00575 0.00288 0.00288 0.00000
66 4PZ 0.00180 0.00090 0.00090 0.00000
67 5PX 0.00693 0.00347 0.00347 0.00000
68 5PY 0.00342 0.00171 0.00171 0.00000
69 5PZ 0.00805 0.00402 0.00402 0.00000
70 6D 0 0.00041 0.00021 0.00021 0.00000
71 6D+1 0.00005 0.00003 0.00003 0.00000
72 6D-1 0.00074 0.00037 0.00037 0.00000
73 6D+2 0.00044 0.00022 0.00022 0.00000
74 6D-2 0.00053 0.00027 0.00027 0.00000
75 4 H 1S 0.26732 0.13366 0.13366 0.00000
76 2S 0.49817 0.24909 0.24909 0.00000
77 3S 0.11836 0.05918 0.05918 0.00000
78 4PX 0.00457 0.00229 0.00229 0.00000
79 4PY 0.00220 0.00110 0.00110 0.00000
80 4PZ 0.00180 0.00090 0.00090 0.00000
81 5PX 0.00430 0.00215 0.00215 0.00000
82 5PY 0.00605 0.00303 0.00303 0.00000
83 5PZ 0.00805 0.00402 0.00402 0.00000
84 6D 0 0.00041 0.00021 0.00021 0.00000
85 6D+1 0.00057 0.00029 0.00029 0.00000
86 6D-1 0.00023 0.00011 0.00011 0.00000
87 6D+2 0.00051 0.00025 0.00025 0.00000
88 6D-2 0.00047 0.00023 0.00023 0.00000
89 5 H 1S 0.26732 0.13366 0.13366 0.00000
90 2S 0.49817 0.24909 0.24909 0.00000
91 3S 0.11836 0.05918 0.05918 0.00000
92 4PX 0.00457 0.00229 0.00229 0.00000
93 4PY 0.00220 0.00110 0.00110 0.00000
94 4PZ 0.00180 0.00090 0.00090 0.00000
95 5PX 0.00430 0.00215 0.00215 0.00000
96 5PY 0.00605 0.00303 0.00303 0.00000
97 5PZ 0.00805 0.00402 0.00402 0.00000
98 6D 0 0.00041 0.00021 0.00021 0.00000
99 6D+1 0.00057 0.00029 0.00029 0.00000
100 6D-1 0.00023 0.00011 0.00011 0.00000
101 6D+2 0.00051 0.00025 0.00025 0.00000
102 6D-2 0.00047 0.00023 0.00023 0.00000
103 6 H 1S 0.26732 0.13366 0.13366 0.00000
104 2S 0.49817 0.24909 0.24909 0.00000
105 3S 0.11836 0.05918 0.05918 0.00000
106 4PX 0.00102 0.00051 0.00051 0.00000
107 4PY 0.00575 0.00288 0.00288 0.00000
108 4PZ 0.00180 0.00090 0.00090 0.00000
109 5PX 0.00693 0.00347 0.00347 0.00000
110 5PY 0.00342 0.00171 0.00171 0.00000
111 5PZ 0.00805 0.00402 0.00402 0.00000
112 6D 0 0.00041 0.00021 0.00021 0.00000
113 6D+1 0.00005 0.00003 0.00003 0.00000
114 6D-1 0.00074 0.00037 0.00037 0.00000
115 6D+2 0.00044 0.00022 0.00022 0.00000
116 6D-2 0.00053 0.00027 0.00027 0.00000
117 7 H 1S 0.26732 0.13366 0.13366 0.00000
118 2S 0.49817 0.24909 0.24909 0.00000
119 3S 0.11836 0.05918 0.05918 0.00000
120 4PX 0.00457 0.00229 0.00229 0.00000
121 4PY 0.00220 0.00110 0.00110 0.00000
122 4PZ 0.00180 0.00090 0.00090 0.00000
123 5PX 0.00430 0.00215 0.00215 0.00000
124 5PY 0.00605 0.00303 0.00303 0.00000
125 5PZ 0.00805 0.00402 0.00402 0.00000
126 6D 0 0.00041 0.00021 0.00021 0.00000
127 6D+1 0.00057 0.00029 0.00029 0.00000
128 6D-1 0.00023 0.00011 0.00011 0.00000
129 6D+2 0.00051 0.00025 0.00025 0.00000
130 6D-2 0.00047 0.00023 0.00023 0.00000
131 8 H 1S 0.26732 0.13366 0.13366 0.00000
132 2S 0.49817 0.24909 0.24909 0.00000
133 3S 0.11836 0.05918 0.05918 0.00000
134 4PX 0.00457 0.00229 0.00229 0.00000
135 4PY 0.00220 0.00110 0.00110 0.00000
136 4PZ 0.00180 0.00090 0.00090 0.00000
137 5PX 0.00430 0.00215 0.00215 0.00000
138 5PY 0.00605 0.00303 0.00303 0.00000
139 5PZ 0.00805 0.00402 0.00402 0.00000
140 6D 0 0.00041 0.00021 0.00021 0.00000
141 6D+1 0.00057 0.00029 0.00029 0.00000
142 6D-1 0.00023 0.00011 0.00011 0.00000
143 6D+2 0.00051 0.00025 0.00025 0.00000
144 6D-2 0.00047 0.00023 0.00023 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.771319 0.343589 0.416843 0.416843 0.416843 -0.034819
2 C 0.343589 4.771319 -0.034819 -0.034819 -0.034819 0.416843
3 H 0.416843 -0.034819 0.600736 -0.033484 -0.033484 0.006787
4 H 0.416843 -0.034819 -0.033484 0.600736 -0.033484 -0.004786
5 H 0.416843 -0.034819 -0.033484 -0.033484 0.600736 -0.004786
6 H -0.034819 0.416843 0.006787 -0.004786 -0.004786 0.600736
7 H -0.034819 0.416843 -0.004786 -0.004786 0.006787 -0.033484
8 H -0.034819 0.416843 -0.004786 0.006787 -0.004786 -0.033484
7 8
1 C -0.034819 -0.034819
2 C 0.416843 0.416843
3 H -0.004786 -0.004786
4 H -0.004786 0.006787
5 H 0.006787 -0.004786
6 H -0.033484 -0.033484
7 H 0.600736 -0.033484
8 H -0.033484 0.600736
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 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
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 H 0.000000 0.000000
4 H 0.000000 0.000000
5 H 0.000000 0.000000
6 H 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.260982 0.000000
2 C -0.260982 0.000000
3 H 0.086994 0.000000
4 H 0.086994 0.000000
5 H 0.086994 0.000000
6 H 0.086994 0.000000
7 H 0.086994 0.000000
8 H 0.086994 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 110.3166
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.9804 YY= -14.9804 ZZ= -15.6793
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.2330 YY= 0.2330 ZZ= -0.4659
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -29.8894 YYYY= -29.8894 ZZZZ= -96.0413 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.4015 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.9631 XXZZ= -19.9357 YYZZ= -19.9357
XXYZ= -1.4015 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.214222410300D+01 E-N=-2.680178609895D+02 KE= 7.912027987903D+01
Symmetry AG KE= 3.900007816856D+01
Symmetry BG KE= 2.054123162615D+00
Symmetry AU KE= 1.783091254723D+00
Symmetry BU KE= 3.628298729313D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.213436 16.014181
2 (A2U)--O -11.212840 16.021852
3 (A1G)--O -1.015752 1.259592
4 (A2U)--O -0.840584 1.228096
5 (EU)--O -0.594682 0.891546
6 (EU)--O -0.594682 0.891546
7 (A1G)--O -0.509589 1.199205
8 (EG)--O -0.485712 1.027062
9 (EG)--O -0.485712 1.027062
10 (A1G)--V 0.140996 0.388677
11 (A2U)--V 0.181496 0.455491
12 (EU)--V 0.208907 0.424747
13 (EU)--V 0.208907 0.424747
14 (EG)--V 0.236795 0.424842
15 (EG)--V 0.236795 0.424842
16 (A2U)--V 0.340549 0.653260
17 (A1G)--V 0.384339 0.629316
18 (EG)--V 0.403134 0.591650
19 (EG)--V 0.403134 0.591650
20 (EU)--V 0.411901 0.697178
21 (EU)--V 0.411901 0.697178
22 (EU)--V 0.601827 1.239650
23 (EU)--V 0.601827 1.239650
24 (A1G)--V 0.624504 1.474975
25 (A2U)--V 0.647525 2.059413
26 (A2U)--V 0.670631 1.546628
27 (EG)--V 0.677611 1.481409
28 (EG)--V 0.677611 1.481409
29 (EU)--V 0.724030 1.023688
30 (EU)--V 0.724030 1.023688
31 (A1G)--V 0.808572 1.194063
32 (A2U)--V 0.824051 1.038332
33 (EG)--V 0.961654 1.190489
34 (EG)--V 0.961654 1.190489
35 (A1U)--V 1.047505 1.197436
36 (A2G)--V 1.117032 1.270181
37 (EG)--V 1.143410 1.473040
38 (EG)--V 1.143410 1.473040
39 (A1G)--V 1.238137 1.613980
40 (EU)--V 1.258677 1.745496
41 (EU)--V 1.258677 1.745496
42 (EG)--V 1.289921 1.623394
43 (EG)--V 1.289921 1.623394
44 (A2U)--V 1.296923 1.712595
45 (A2U)--V 1.362419 2.200282
46 (EU)--V 1.364337 1.558984
47 (EU)--V 1.364337 1.558984
48 (A1G)--V 1.451873 1.711457
49 (EU)--V 1.498478 2.058692
50 (EU)--V 1.498478 2.058692
51 (EU)--V 1.585435 1.960782
52 (EU)--V 1.585435 1.960782
53 (EG)--V 1.601116 2.163928
54 (EG)--V 1.601116 2.163928
55 (A2U)--V 1.769331 3.089195
56 (EG)--V 1.769508 2.032358
57 (EG)--V 1.769508 2.032358
58 (A1G)--V 1.835348 3.269152
59 (EG)--V 2.467433 3.396844
60 (EG)--V 2.467433 3.396844
61 (A1G)--V 2.577847 4.511155
62 (EU)--V 2.624710 3.408463
63 (EU)--V 2.624710 3.408463
64 (A2U)--V 2.679506 3.781406
65 (A1G)--V 2.705594 3.735519
66 (EU)--V 2.861404 4.377522
67 (EU)--V 2.861404 4.377522
68 (A1G)--V 2.898366 4.293344
69 (EG)--V 3.066000 4.527686
70 (EG)--V 3.066000 4.527686
71 (A2U)--V 3.082775 4.833132
72 (A1U)--V 3.083065 3.562161
73 (A2G)--V 3.173795 3.659461
74 (EG)--V 3.189091 4.102674
75 (EG)--V 3.189091 4.102674
76 (EU)--V 3.242166 3.922883
77 (EU)--V 3.242166 3.922883
78 (A2U)--V 3.302965 3.970435
79 (EG)--V 3.377337 4.282164
80 (EG)--V 3.377337 4.282164
81 (EU)--V 3.400242 4.436973
82 (EU)--V 3.400242 4.436973
83 (EU)--V 3.437175 4.632408
84 (EU)--V 3.437175 4.632408
85 (EG)--V 3.568216 4.419903
86 (EG)--V 3.568216 4.419903
87 (A1U)--V 3.624208 3.961468
88 (A2G)--V 3.654173 3.975949
89 (EG)--V 3.747643 4.532046
90 (EG)--V 3.747643 4.532046
91 (A1G)--V 3.772354 4.546171
92 (EU)--V 3.785381 4.540368
93 (EU)--V 3.785381 4.540368
94 (A2U)--V 3.880686 4.890534
95 (EU)--V 3.882608 4.366972
96 (EU)--V 3.882608 4.366972
97 (EU)--V 4.054698 4.555161
98 (EU)--V 4.054698 4.555161
99 (EG)--V 4.102799 4.750832
100 (EG)--V 4.102799 4.750832
101 (A2U)--V 4.127705 4.592701
102 (A1G)--V 4.134625 5.461030
103 (EG)--V 4.227273 4.593055
104 (EG)--V 4.227273 4.593055
105 (A1G)--V 4.319923 4.747728
106 (EG)--V 4.335947 4.866790
107 (EG)--V 4.335947 4.866790
108 (A2U)--V 4.386951 6.574113
109 (A1U)--V 4.389377 4.741364
110 (EU)--V 4.423042 4.858506
111 (EU)--V 4.423042 4.858506
112 (A2G)--V 4.454283 4.802816
113 (A2U)--V 4.585889 5.255049
114 (EU)--V 4.621915 5.047992
115 (EU)--V 4.621915 5.047992
116 (A1G)--V 4.660769 5.443868
117 (EG)--V 4.676125 5.274665
118 (EG)--V 4.676125 5.274665
119 (A1G)--V 4.866118 6.343111
120 (EU)--V 5.148908 5.994456
121 (EU)--V 5.148908 5.994456
122 (A1U)--V 5.152167 5.612812
123 (EG)--V 5.173345 5.989957
124 (EG)--V 5.173345 5.989957
125 (A2U)--V 5.202341 6.413707
126 (A1G)--V 5.204515 6.802924
127 (EG)--V 5.323604 5.957747
128 (EG)--V 5.323604 5.957747
129 (A2U)--V 5.633620 6.430264
130 (A2G)--V 5.665015 6.174918
131 (EG)--V 5.687963 6.241929
132 (EG)--V 5.687963 6.241929
133 (EU)--V 5.690961 6.334049
134 (EU)--V 5.690961 6.334049
135 (A1G)--V 5.698664 6.707404
136 (EU)--V 5.799914 6.622436
137 (EU)--V 5.799914 6.622436
138 (A2U)--V 5.808290 7.345032
139 (EG)--V 6.273439 7.368627
140 (EG)--V 6.273439 7.368627
141 (EU)--V 6.296481 7.391722
142 (EU)--V 6.296481 7.391722
143 (A1G)--V 13.744560 31.354995
144 (A2U)--V 13.845963 32.013015
Total kinetic energy from orbitals= 7.912027987903D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 C(13) 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
7 H(1) 0.00000 0.00000 0.00000 0.00000
8 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
7 Atom 0.000000 0.000000 0.000000
8 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
7 Atom 0.000000 0.000000 0.000000
8 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
7 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
8 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 Wed Mar 27 15:59:53 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\C2H6\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,
1\C\C,1,1.53003633\H,1,1.09484731,2,111.3741399\H,1,1.09484731,2,111.3
741399,3,120.,0\H,1,1.09484731,2,111.3741399,3,-120.,0\H,2,1.09484731,
1,111.3741399,3,180.,0\H,2,1.09484731,1,111.3741399,6,120.,0\H,2,1.094
84731,1,111.3741399,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF
=-79.2595545\MP2=-79.6616527\MP3=-79.691572\PUHF=-79.2595545\PMP2-0=-7
9.6616527\MP4SDQ=-79.6939665\CCSD=-79.6938429\CCSD(T)=-79.7077095\RMSD
=3.454e-09\PG=D03D [C3(C1.C1),3SGD(H2)]\\@
WE STILL HAVE JUDGEMENT HERE,
THAT WE TEACH BUT BLOODY INSTRUCTIONS,
WHICH, BEING TAUGHT,
RETURN TO PLAGUE THE INVENTOR.
MACBETH ACT I, SCENE VII
Job cpu time: 0 days 0 hours 7 minutes 18.9 seconds.
File lengths (MBytes): RWF= 488 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 15:59:53 2019.
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