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srDFT_G2/G09/Large_core/Molecules/avtz/CH4.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=CH4.inp
Output=CH4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-119834.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 119835.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 23:13:54 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 RCH
H 1 RCH 2 109.47122
H 1 RCH 2 109.47122 3 109.47122 1
H 1 RCH 2 109.47122 3 109.47122 -1
Variables:
RCH 1.09185
5 tetrahedral angles replaced.
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
5 tetrahedral angles replaced.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 12 1 1 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 1.2
(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 1 0 0.000000 0.000000 1.091854
3 1 0 1.029410 0.000000 -0.363951
4 1 0 -0.514705 0.891495 -0.363951
5 1 0 -0.514705 -0.891495 -0.363951
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.091854 0.000000
3 H 1.091854 1.782990 0.000000
4 H 1.091854 1.782990 1.782990 0.000000
5 H 1.091854 1.782990 1.782990 1.782990 0.000000
Stoichiometry CH4
Framework group TD[O(C),4C3(H)]
Deg. of freedom 1
Full point group TD NOp 24
Largest Abelian subgroup D2 NOp 4
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 1 0 0.630382 0.630382 0.630382
3 1 0 -0.630382 -0.630382 0.630382
4 1 0 0.630382 -0.630382 -0.630382
5 1 0 -0.630382 0.630382 -0.630382
---------------------------------------------------------------------
Rotational constants (GHZ): 157.7371648 157.7371648 157.7371648
Leave Link 202 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 74 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.4402000000D-01 0.1000000000D+01
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.3569000000D-01 0.1000000000D+01
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.1000000000D+00 0.1000000000D+01
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.7610000000D+00 0.1000000000D+01
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.2680000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 1.191249925884 1.191249925884 1.191249925884
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 16 S 1 bf 48 - 48 1.191249925884 1.191249925884 1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 1.191249925884 1.191249925884 1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 1.191249925884 1.191249925884 1.191249925884
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 1.191249925884 1.191249925884 1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 1.191249925884 1.191249925884 1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 1.191249925884 1.191249925884 1.191249925884
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 1.191249925884 1.191249925884 1.191249925884
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 1.191249925884 1.191249925884 1.191249925884
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 24 S 3 bf 70 - 70 -1.191249925884 -1.191249925884 1.191249925884
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 25 S 1 bf 71 - 71 -1.191249925884 -1.191249925884 1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 1 bf 72 - 72 -1.191249925884 -1.191249925884 1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 27 S 1 bf 73 - 73 -1.191249925884 -1.191249925884 1.191249925884
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 28 P 1 bf 74 - 76 -1.191249925884 -1.191249925884 1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 29 P 1 bf 77 - 79 -1.191249925884 -1.191249925884 1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 80 - 82 -1.191249925884 -1.191249925884 1.191249925884
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 31 D 1 bf 83 - 87 -1.191249925884 -1.191249925884 1.191249925884
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 32 D 1 bf 88 - 92 -1.191249925884 -1.191249925884 1.191249925884
0.2470000000D+00 0.1000000000D+01
Atom H4 Shell 33 S 3 bf 93 - 93 1.191249925884 -1.191249925884 -1.191249925884
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 34 S 1 bf 94 - 94 1.191249925884 -1.191249925884 -1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 35 S 1 bf 95 - 95 1.191249925884 -1.191249925884 -1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 36 S 1 bf 96 - 96 1.191249925884 -1.191249925884 -1.191249925884
0.2526000000D-01 0.1000000000D+01
Atom H4 Shell 37 P 1 bf 97 - 99 1.191249925884 -1.191249925884 -1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 38 P 1 bf 100 - 102 1.191249925884 -1.191249925884 -1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 39 P 1 bf 103 - 105 1.191249925884 -1.191249925884 -1.191249925884
0.1020000000D+00 0.1000000000D+01
Atom H4 Shell 40 D 1 bf 106 - 110 1.191249925884 -1.191249925884 -1.191249925884
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 41 D 1 bf 111 - 115 1.191249925884 -1.191249925884 -1.191249925884
0.2470000000D+00 0.1000000000D+01
Atom H5 Shell 42 S 3 bf 116 - 116 -1.191249925884 1.191249925884 -1.191249925884
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 43 S 1 bf 117 - 117 -1.191249925884 1.191249925884 -1.191249925884
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 44 S 1 bf 118 - 118 -1.191249925884 1.191249925884 -1.191249925884
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 45 S 1 bf 119 - 119 -1.191249925884 1.191249925884 -1.191249925884
0.2526000000D-01 0.1000000000D+01
Atom H5 Shell 46 P 1 bf 120 - 122 -1.191249925884 1.191249925884 -1.191249925884
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 47 P 1 bf 123 - 125 -1.191249925884 1.191249925884 -1.191249925884
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 48 P 1 bf 126 - 128 -1.191249925884 1.191249925884 -1.191249925884
0.1020000000D+00 0.1000000000D+01
Atom H5 Shell 49 D 1 bf 129 - 133 -1.191249925884 1.191249925884 -1.191249925884
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 50 D 1 bf 134 - 138 -1.191249925884 1.191249925884 -1.191249925884
0.2470000000D+00 0.1000000000D+01
There are 41 symmetry adapted cartesian basis functions of A symmetry.
There are 38 symmetry adapted cartesian basis functions of B1 symmetry.
There are 38 symmetry adapted cartesian basis functions of B2 symmetry.
There are 38 symmetry adapted cartesian basis functions of B3 symmetry.
There are 36 symmetry adapted basis functions of A symmetry.
There are 34 symmetry adapted basis functions of B1 symmetry.
There are 34 symmetry adapted basis functions of B2 symmetry.
There are 34 symmetry adapted basis functions of B3 symmetry.
138 basis functions, 180 primitive gaussians, 155 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 13.4125731779 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 1.2
(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= 138 RedAO= T EigKep= 7.09D-05 NBF= 36 34 34 34
NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 36 34 34 34
Leave Link 302 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -40.3961975318667
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
(T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2)
(T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (E)
(E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1)
(T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2)
(T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (T2)
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E)
(A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2)
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
(T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E)
(T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2)
(T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2)
(T2) (T2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 23:13:55 2019, MaxMem= 13421772800 cpu: 6.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=57622523.
IVT= 97049 IEndB= 97049 NGot= 13421772800 MDV= 13398643756
LenX= 13398643756 LenY= 13398619290
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -40.0763742916498
DIIS: error= 5.96D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -40.0763742916498 IErMin= 1 ErrMin= 5.96D-02
ErrMax= 5.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-01 BMatP= 1.77D-01
IDIUse=3 WtCom= 4.04D-01 WtEn= 5.96D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.515 Goal= None Shift= 0.000
GapD= 0.515 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.63D-03 MaxDP=6.09D-02 OVMax= 1.50D-01
Cycle 2 Pass 1 IDiag 1:
E= -40.1910647746784 Delta-E= -0.114690483029 Rises=F Damp=F
DIIS: error= 2.58D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -40.1910647746784 IErMin= 2 ErrMin= 2.58D-02
ErrMax= 2.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 1.77D-01
IDIUse=3 WtCom= 7.42D-01 WtEn= 2.58D-01
Coeff-Com: 0.237D+00 0.763D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.176D+00 0.824D+00
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=7.52D-04 MaxDP=2.96D-02 DE=-1.15D-01 OVMax= 4.95D-02
Cycle 3 Pass 1 IDiag 1:
E= -40.2127228133841 Delta-E= -0.021658038706 Rises=F Damp=F
DIIS: error= 3.95D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -40.2127228133841 IErMin= 3 ErrMin= 3.95D-03
ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.72D-04 BMatP= 2.49D-02
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02
Coeff-Com: -0.280D-01 0.872D-01 0.941D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.268D-01 0.838D-01 0.943D+00
Gap= 0.574 Goal= None Shift= 0.000
RMSDP=9.14D-05 MaxDP=2.38D-03 DE=-2.17D-02 OVMax= 8.46D-03
Cycle 4 Pass 1 IDiag 1:
E= -40.2134337752674 Delta-E= -0.000710961883 Rises=F Damp=F
DIIS: error= 5.55D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -40.2134337752674 IErMin= 4 ErrMin= 5.55D-04
ErrMax= 5.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-06 BMatP= 6.72D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.55D-03
Coeff-Com: 0.724D-02-0.401D-01-0.308D+00 0.134D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.720D-02-0.399D-01-0.307D+00 0.134D+01
Gap= 0.575 Goal= None Shift= 0.000
RMSDP=2.57D-05 MaxDP=5.26D-04 DE=-7.11D-04 OVMax= 1.71D-03
Cycle 5 Pass 1 IDiag 1:
E= -40.2134491870431 Delta-E= -0.000015411776 Rises=F Damp=F
DIIS: error= 6.51D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -40.2134491870431 IErMin= 5 ErrMin= 6.51D-05
ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 6.27D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01
Coeff: -0.546D-03 0.430D-02 0.345D-01-0.260D+00 0.122D+01
Gap= 0.575 Goal= None Shift= 0.000
RMSDP=4.93D-06 MaxDP=1.08D-04 DE=-1.54D-05 OVMax= 2.54D-04
Cycle 6 Pass 1 IDiag 1:
E= -40.2134494687625 Delta-E= -0.000000281719 Rises=F Damp=F
DIIS: error= 3.37D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -40.2134494687625 IErMin= 6 ErrMin= 3.37D-06
ErrMax= 3.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-10 BMatP= 1.14D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01
Coeff: 0.882D-04-0.750D-03-0.617D-02 0.519D-01-0.286D+00 0.124D+01
Gap= 0.575 Goal= None Shift= 0.000
RMSDP=2.60D-07 MaxDP=6.65D-06 DE=-2.82D-07 OVMax= 1.60D-05
Cycle 7 Pass 1 IDiag 1:
E= -40.2134494699118 Delta-E= -0.000000001149 Rises=F Damp=F
DIIS: error= 2.09D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -40.2134494699118 IErMin= 7 ErrMin= 2.09D-07
ErrMax= 2.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 4.58D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00
Coeff-Com: 0.117D+01
Coeff: -0.995D-05 0.848D-04 0.733D-03-0.650D-02 0.372D-01-0.198D+00
Coeff: 0.117D+01
Gap= 0.575 Goal= None Shift= 0.000
RMSDP=5.33D-08 MaxDP=7.39D-07 DE=-1.15D-09 OVMax= 1.01D-06
Cycle 8 Pass 1 IDiag 1:
E= -40.2134494699177 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.19D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -40.2134494699177 IErMin= 8 ErrMin= 1.19D-08
ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-14 BMatP= 2.20D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01
Coeff-Com: -0.146D+00 0.113D+01
Coeff: 0.685D-06-0.564D-05-0.529D-04 0.492D-03-0.286D-02 0.166D-01
Coeff: -0.146D+00 0.113D+01
Gap= 0.575 Goal= None Shift= 0.000
RMSDP=9.32D-09 MaxDP=1.78D-07 DE=-5.87D-12 OVMax= 7.32D-08
SCF Done: E(ROHF) = -40.2134494699 A.U. after 8 cycles
NFock= 8 Conv=0.93D-08 -V/T= 2.0019
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.013790423584D+01 PE=-1.198261325144D+02 EE= 2.606220563072D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 23:13:57 2019, MaxMem= 13421772800 cpu: 39.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.89D-04
Largest core mixing into a valence orbital is 2.68D-05
Largest valence mixing into a core orbital is 1.89D-04
Largest core mixing into a valence orbital is 2.68D-05
Range of M.O.s used for correlation: 2 138
NBasis= 138 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 137 NOA= 4 NOB= 4 NVA= 133 NVB= 133
**** Warning!!: The largest alpha MO coefficient is 0.57637509D+02
**** Warning!!: The largest beta MO coefficient is 0.57637509D+02
Singles contribution to E2= -0.1900146898D-15
Leave Link 801 at Thu Apr 4 23:13:58 2019, MaxMem= 13421772800 cpu: 9.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421075745
LASXX= 1252303 LTotXX= 1252303 LenRXX= 2533288
LTotAB= 1280985 MaxLAS= 2475864 LenRXY= 0
NonZer= 3785591 LenScr= 5963776 LnRSAI= 2475864
LnScr1= 4325376 LExtra= 0 Total= 15298304
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 13421075745
LASXX= 1252303 LTotXX= 1252303 LenRXX= 2459844
LTotAB= 1207541 MaxLAS= 2475864 LenRXY= 0
NonZer= 3712147 LenScr= 5963776 LnRSAI= 2475864
LnScr1= 4325376 LExtra= 0 Total= 15224860
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6197892720D-02 E2= -0.1830475086D-01
alpha-beta T2 = 0.4959822702D-01 E2= -0.1643184213D+00
beta-beta T2 = 0.6197892720D-02 E2= -0.1830475086D-01
ANorm= 0.1030530937D+01
E2 = -0.2009279230D+00 EUMP2 = -0.40414377392904D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.40213449470D+02 E(PMP2)= -0.40414377393D+02
Leave Link 804 at Thu Apr 4 23:13:59 2019, MaxMem= 13421772800 cpu: 29.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=57528128.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.22186175D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.2432547D-02 conv= 1.00D-05.
RLE energy= -0.1969466627
E3= -0.18124434D-01 EROMP3= -0.40432501827D+02
E4(SDQ)= -0.18303275D-02 ROMP4(SDQ)= -0.40434332154D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19686618 E(Corr)= -40.410315652
NORM(A)= 0.10291210D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8727840D-01 conv= 1.00D-05.
RLE energy= -0.2000058842
DE(Corr)= -0.21460698 E(CORR)= -40.428056448 Delta=-1.77D-02
NORM(A)= 0.10301720D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6380248D-01 conv= 1.00D-05.
RLE energy= -0.2122829648
DE(Corr)= -0.21542227 E(CORR)= -40.428871743 Delta=-8.15D-04
NORM(A)= 0.10350880D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.2025477D-02 conv= 1.00D-05.
RLE energy= -0.2202882417
DE(Corr)= -0.21849725 E(CORR)= -40.431946722 Delta=-3.07D-03
NORM(A)= 0.10390590D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.0667939D-03 conv= 1.00D-05.
RLE energy= -0.2214576924
DE(Corr)= -0.22073091 E(CORR)= -40.434180377 Delta=-2.23D-03
NORM(A)= 0.10396873D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.4142382D-03 conv= 1.00D-05.
RLE energy= -0.2208936711
DE(Corr)= -0.22104086 E(CORR)= -40.434490331 Delta=-3.10D-04
NORM(A)= 0.10394004D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.4241150D-04 conv= 1.00D-05.
RLE energy= -0.2208962533
DE(Corr)= -0.22089518 E(CORR)= -40.434344653 Delta= 1.46D-04
NORM(A)= 0.10394026D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.0020791D-05 conv= 1.00D-05.
RLE energy= -0.2208963063
DE(Corr)= -0.22089659 E(CORR)= -40.434346057 Delta=-1.40D-06
NORM(A)= 0.10394020D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8045292D-05 conv= 1.00D-05.
RLE energy= -0.2208961571
DE(Corr)= -0.22089616 E(CORR)= -40.434345631 Delta= 4.26D-07
NORM(A)= 0.10394019D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.3169275D-06 conv= 1.00D-05.
RLE energy= -0.2208961687
DE(Corr)= -0.22089616 E(CORR)= -40.434345633 Delta=-1.81D-09
NORM(A)= 0.10394019D+01
CI/CC converged in 10 iterations to DelEn=-1.81D-09 Conv= 1.00D-07 ErrA1= 3.32D-06 Conv= 1.00D-05
Largest amplitude= 1.39D-02
Time for triples= 17832.98 seconds.
T4(CCSD)= -0.67731082D-02
T5(CCSD)= 0.19796823D-03
CCSD(T)= -0.40440920773D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 23:27:18 2019, MaxMem= 13421772800 cpu: 18451.7
(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 (A1) (A1) (T2) (T2) (T2)
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E)
(T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1)
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2)
(T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2)
(T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1)
(T1) (E) (E) (T2) (T2) (T2) (E) (E) (A1) (T2)
(T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (T2)
(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E)
(A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2)
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
(T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E)
(T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1)
(T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2)
(T2) (T2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.20825 -0.94159 -0.54403 -0.54403 -0.54403
Alpha virt. eigenvalues -- 0.03078 0.05049 0.05049 0.05049 0.12391
Alpha virt. eigenvalues -- 0.12391 0.12391 0.14186 0.22285 0.22285
Alpha virt. eigenvalues -- 0.22790 0.22790 0.22790 0.32985 0.32985
Alpha virt. eigenvalues -- 0.32985 0.33664 0.35379 0.35379 0.35379
Alpha virt. eigenvalues -- 0.39209 0.39209 0.39209 0.40115 0.46223
Alpha virt. eigenvalues -- 0.46223 0.46223 0.50007 0.50007 0.67705
Alpha virt. eigenvalues -- 0.67705 0.67705 0.79431 0.83118 0.83118
Alpha virt. eigenvalues -- 0.83118 0.89238 0.89238 0.89238 0.96825
Alpha virt. eigenvalues -- 0.96825 0.96825 0.97098 0.97098 0.97967
Alpha virt. eigenvalues -- 1.06985 1.06985 1.06985 1.08539 1.08539
Alpha virt. eigenvalues -- 1.08539 1.11807 1.11807 1.21441 1.21441
Alpha virt. eigenvalues -- 1.21441 1.26288 1.26288 1.31593 1.58935
Alpha virt. eigenvalues -- 1.58935 1.58935 1.61755 1.61755 1.61755
Alpha virt. eigenvalues -- 1.63026 1.72898 1.72898 1.72898 1.86224
Alpha virt. eigenvalues -- 1.86224 1.86224 1.92696 1.92696 1.92696
Alpha virt. eigenvalues -- 2.11518 2.11518 2.11518 2.23813 2.23813
Alpha virt. eigenvalues -- 2.58190 2.91082 3.24964 3.24964 3.24964
Alpha virt. eigenvalues -- 3.49073 3.49073 3.57238 3.57238 3.57238
Alpha virt. eigenvalues -- 3.57349 3.57349 3.57349 3.90532 3.90532
Alpha virt. eigenvalues -- 3.90532 4.05013 4.05013 4.05013 4.06478
Alpha virt. eigenvalues -- 4.06478 4.06478 4.11613 4.11613 4.24847
Alpha virt. eigenvalues -- 4.56510 4.56510 4.56510 4.75490 4.75490
Alpha virt. eigenvalues -- 4.79414 4.79414 4.79414 4.85248 4.85248
Alpha virt. eigenvalues -- 4.85248 5.17961 5.17961 5.17961 5.29349
Alpha virt. eigenvalues -- 5.62909 5.62909 5.62909 5.79966 5.79966
Alpha virt. eigenvalues -- 5.81258 6.21072 6.21072 6.21072 6.60429
Alpha virt. eigenvalues -- 6.60429 6.60429 17.61719
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
Eigenvalues -- -11.20825 -0.94159 -0.54403 -0.54403 -0.54403
1 1 C 1S 0.97890 -0.17688 0.00000 0.00000 0.00000
2 2S -0.00521 0.44077 0.00000 0.00000 0.00000
3 3S 0.04189 0.09333 0.00000 0.00000 0.00000
4 4S 0.00440 0.21428 0.00000 0.00000 0.00000
5 5S 0.00091 -0.00042 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.23396 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.23396
8 6PZ 0.00000 0.00000 0.00000 0.23396 0.00000
9 7PX 0.00000 0.00000 0.30887 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.30887
11 7PZ 0.00000 0.00000 0.00000 0.30887 0.00000
12 8PX 0.00000 0.00000 0.24804 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.24804
14 8PZ 0.00000 0.00000 0.00000 0.24804 0.00000
15 9PX 0.00000 0.00000 0.01809 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.01809
17 9PZ 0.00000 0.00000 0.00000 0.01809 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.01843
20 10D-1 0.00000 0.00000 0.01843 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.01843 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.04483
25 11D-1 0.00000 0.00000 0.04483 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.04483 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.02902
30 12D-1 0.00000 0.00000 0.02902 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.02902 0.00000
33 13F 0 0.00000 0.00000 0.00000 -0.00167 0.00000
34 13F+1 0.00000 0.00000 0.00103 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00103
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00107 0.00743 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 -0.00132 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00132
40 14F 0 0.00000 0.00000 0.00000 -0.00663 0.00000
41 14F+1 0.00000 0.00000 0.00406 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00406
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 -0.00138 0.00128 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.00524 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00524
47 2 H 1S 0.00013 0.08195 0.10103 0.10103 0.10103
48 2S 0.00120 0.09531 0.12844 0.12844 0.12844
49 3S -0.00145 0.00645 -0.02446 -0.02446 -0.02446
50 4S -0.00010 -0.00017 -0.00919 -0.00919 -0.00919
51 5PX 0.00017 -0.00497 -0.00150 -0.00633 -0.00633
52 5PY 0.00017 -0.00497 -0.00633 -0.00633 -0.00150
53 5PZ 0.00017 -0.00497 -0.00633 -0.00150 -0.00633
54 6PX 0.00026 -0.00155 0.00934 -0.00372 -0.00372
55 6PY 0.00026 -0.00155 -0.00372 -0.00372 0.00934
56 6PZ 0.00026 -0.00155 -0.00372 0.00934 -0.00372
57 7PX 0.00048 0.00413 0.01079 0.01086 0.01086
58 7PY 0.00048 0.00413 0.01086 0.01086 0.01079
59 7PZ 0.00048 0.00413 0.01086 0.01079 0.01086
60 8D 0 0.00000 0.00000 0.00071 -0.00141 0.00071
61 8D+1 -0.00017 0.00095 0.00062 0.00062 0.00183
62 8D-1 -0.00017 0.00095 0.00183 0.00062 0.00062
63 8D+2 0.00000 0.00000 -0.00122 0.00000 0.00122
64 8D-2 -0.00017 0.00095 0.00062 0.00183 0.00062
65 9D 0 0.00000 0.00000 0.00035 -0.00070 0.00035
66 9D+1 -0.00022 -0.00275 -0.00131 -0.00131 -0.00002
67 9D-1 -0.00022 -0.00275 -0.00002 -0.00131 -0.00131
68 9D+2 0.00000 0.00000 -0.00061 0.00000 0.00061
69 9D-2 -0.00022 -0.00275 -0.00131 -0.00002 -0.00131
70 3 H 1S 0.00013 0.08195 -0.10103 0.10103 -0.10103
71 2S 0.00120 0.09531 -0.12844 0.12844 -0.12844
72 3S -0.00145 0.00645 0.02446 -0.02446 0.02446
73 4S -0.00010 -0.00017 0.00919 -0.00919 0.00919
74 5PX -0.00017 0.00497 -0.00150 0.00633 -0.00633
75 5PY -0.00017 0.00497 -0.00633 0.00633 -0.00150
76 5PZ 0.00017 -0.00497 0.00633 -0.00150 0.00633
77 6PX -0.00026 0.00155 0.00934 0.00372 -0.00372
78 6PY -0.00026 0.00155 -0.00372 0.00372 0.00934
79 6PZ 0.00026 -0.00155 0.00372 0.00934 0.00372
80 7PX -0.00048 -0.00413 0.01079 -0.01086 0.01086
81 7PY -0.00048 -0.00413 0.01086 -0.01086 0.01079
82 7PZ 0.00048 0.00413 -0.01086 0.01079 -0.01086
83 8D 0 0.00000 0.00000 -0.00071 -0.00141 -0.00071
84 8D+1 0.00017 -0.00095 0.00062 -0.00062 0.00183
85 8D-1 0.00017 -0.00095 0.00183 -0.00062 0.00062
86 8D+2 0.00000 0.00000 0.00122 0.00000 -0.00122
87 8D-2 -0.00017 0.00095 -0.00062 0.00183 -0.00062
88 9D 0 0.00000 0.00000 -0.00035 -0.00070 -0.00035
89 9D+1 0.00022 0.00275 -0.00131 0.00131 -0.00002
90 9D-1 0.00022 0.00275 -0.00002 0.00131 -0.00131
91 9D+2 0.00000 0.00000 0.00061 0.00000 -0.00061
92 9D-2 -0.00022 -0.00275 0.00131 -0.00002 0.00131
93 4 H 1S 0.00013 0.08195 0.10103 -0.10103 -0.10103
94 2S 0.00120 0.09531 0.12844 -0.12844 -0.12844
95 3S -0.00145 0.00645 -0.02446 0.02446 0.02446
96 4S -0.00010 -0.00017 -0.00919 0.00919 0.00919
97 5PX 0.00017 -0.00497 -0.00150 0.00633 0.00633
98 5PY -0.00017 0.00497 0.00633 -0.00633 -0.00150
99 5PZ -0.00017 0.00497 0.00633 -0.00150 -0.00633
100 6PX 0.00026 -0.00155 0.00934 0.00372 0.00372
101 6PY -0.00026 0.00155 0.00372 -0.00372 0.00934
102 6PZ -0.00026 0.00155 0.00372 0.00934 -0.00372
103 7PX 0.00048 0.00413 0.01079 -0.01086 -0.01086
104 7PY -0.00048 -0.00413 -0.01086 0.01086 0.01079
105 7PZ -0.00048 -0.00413 -0.01086 0.01079 0.01086
106 8D 0 0.00000 0.00000 0.00071 0.00141 -0.00071
107 8D+1 0.00017 -0.00095 -0.00062 0.00062 0.00183
108 8D-1 -0.00017 0.00095 0.00183 -0.00062 -0.00062
109 8D+2 0.00000 0.00000 -0.00122 0.00000 -0.00122
110 8D-2 0.00017 -0.00095 -0.00062 0.00183 0.00062
111 9D 0 0.00000 0.00000 0.00035 0.00070 -0.00035
112 9D+1 0.00022 0.00275 0.00131 -0.00131 -0.00002
113 9D-1 -0.00022 -0.00275 -0.00002 0.00131 0.00131
114 9D+2 0.00000 0.00000 -0.00061 0.00000 -0.00061
115 9D-2 0.00022 0.00275 0.00131 -0.00002 -0.00131
116 5 H 1S 0.00013 0.08195 -0.10103 -0.10103 0.10103
117 2S 0.00120 0.09531 -0.12844 -0.12844 0.12844
118 3S -0.00145 0.00645 0.02446 0.02446 -0.02446
119 4S -0.00010 -0.00017 0.00919 0.00919 -0.00919
120 5PX -0.00017 0.00497 -0.00150 -0.00633 0.00633
121 5PY 0.00017 -0.00497 0.00633 0.00633 -0.00150
122 5PZ -0.00017 0.00497 -0.00633 -0.00150 0.00633
123 6PX -0.00026 0.00155 0.00934 -0.00372 0.00372
124 6PY 0.00026 -0.00155 0.00372 0.00372 0.00934
125 6PZ -0.00026 0.00155 -0.00372 0.00934 0.00372
126 7PX -0.00048 -0.00413 0.01079 0.01086 -0.01086
127 7PY 0.00048 0.00413 -0.01086 -0.01086 0.01079
128 7PZ -0.00048 -0.00413 0.01086 0.01079 -0.01086
129 8D 0 0.00000 0.00000 -0.00071 0.00141 0.00071
130 8D+1 -0.00017 0.00095 -0.00062 -0.00062 0.00183
131 8D-1 0.00017 -0.00095 0.00183 0.00062 -0.00062
132 8D+2 0.00000 0.00000 0.00122 0.00000 0.00122
133 8D-2 0.00017 -0.00095 0.00062 0.00183 -0.00062
134 9D 0 0.00000 0.00000 -0.00035 0.00070 0.00035
135 9D+1 -0.00022 -0.00275 0.00131 0.00131 -0.00002
136 9D-1 0.00022 0.00275 -0.00002 -0.00131 0.00131
137 9D+2 0.00000 0.00000 0.00061 0.00000 0.00061
138 9D-2 0.00022 0.00275 -0.00131 -0.00002 0.00131
6 7 8 9 10
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.03078 0.05049 0.05049 0.05049 0.12391
1 1 C 1S -0.02558 0.00000 0.00000 0.00000 0.00000
2 2S 0.07080 0.00000 0.00000 0.00000 0.00000
3 3S -0.01252 0.00000 0.00000 0.00000 0.00000
4 4S 3.40166 0.00000 0.00000 0.00000 0.00000
5 5S 3.96607 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.02401 0.00000
7 6PY 0.00000 0.00000 -0.02401 0.00000 -0.03131
8 6PZ 0.00000 -0.02401 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.17980 0.00000
10 7PY 0.00000 0.00000 -0.17980 0.00000 -0.06166
11 7PZ 0.00000 -0.17980 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -1.60371 0.00000
13 8PY 0.00000 0.00000 -1.60371 0.00000 2.63654
14 8PZ 0.00000 -1.60371 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -1.98457 0.00000
16 9PY 0.00000 0.00000 -1.98457 0.00000 4.94704
17 9PZ 0.00000 -1.98457 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.00385 0.00000 -0.00538
20 10D-1 0.00000 0.00000 0.00000 -0.00385 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.00385 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.13477 0.00000 -0.05297
25 11D-1 0.00000 0.00000 0.00000 -0.13477 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.13477 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 -0.32699 0.00000 0.49998
30 12D-1 0.00000 0.00000 0.00000 -0.32699 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 -0.32699 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00506 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00310 0.00000
35 13F-1 0.00000 0.00000 -0.00310 0.00000 0.00087
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.01016 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00400 0.00000
39 13F-3 0.00000 0.00000 -0.00400 0.00000 0.00112
40 14F 0 0.00000 0.03814 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.02336 0.00000
42 14F-1 0.00000 0.00000 -0.02336 0.00000 -0.03770
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.08916 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.03016 0.00000
46 14F-3 0.00000 0.00000 -0.03016 0.00000 -0.04868
47 2 H 1S 0.00665 -0.00939 -0.00939 -0.00939 -0.01371
48 2S -0.25578 0.17945 0.17945 0.17945 -0.08754
49 3S -1.13481 1.70697 1.70697 1.70697 -1.96612
50 4S -0.84368 3.50550 3.50550 3.50550 -4.10850
51 5PX -0.00139 0.00076 0.00076 -0.00075 -0.00167
52 5PY -0.00139 0.00076 -0.00075 0.00076 0.00669
53 5PZ -0.00139 -0.00075 0.00076 0.00076 -0.00167
54 6PX 0.04892 -0.03820 -0.03820 -0.04229 0.02363
55 6PY 0.04892 -0.03820 -0.04229 -0.03820 -0.05988
56 6PZ 0.04892 -0.04229 -0.03820 -0.03820 0.02363
57 7PX 0.14646 -0.30581 -0.30581 -0.24383 0.16951
58 7PY 0.14646 -0.30581 -0.24383 -0.30581 -0.45471
59 7PZ 0.14646 -0.24383 -0.30581 -0.30581 0.16951
60 8D 0 0.00000 0.00117 -0.00059 -0.00059 0.00020
61 8D+1 -0.00244 0.00207 0.00141 0.00207 -0.00106
62 8D-1 -0.00244 0.00207 0.00207 0.00141 -0.00159
63 8D+2 0.00000 0.00000 -0.00101 0.00101 0.00035
64 8D-2 -0.00244 0.00141 0.00207 0.00207 -0.00159
65 9D 0 0.00000 -0.00708 0.00354 0.00354 -0.02296
66 9D+1 0.00041 0.01093 0.01399 0.01093 -0.02015
67 9D-1 0.00041 0.01093 0.01093 0.01399 0.07068
68 9D+2 0.00000 0.00000 0.00613 -0.00613 -0.03977
69 9D-2 0.00041 0.01399 0.01093 0.01093 0.07068
70 3 H 1S 0.00665 -0.00939 0.00939 0.00939 0.01371
71 2S -0.25578 0.17945 -0.17945 -0.17945 0.08754
72 3S -1.13481 1.70697 -1.70697 -1.70697 1.96612
73 4S -0.84368 3.50550 -3.50550 -3.50550 4.10850
74 5PX 0.00139 -0.00076 0.00076 -0.00075 -0.00167
75 5PY 0.00139 -0.00076 -0.00075 0.00076 0.00669
76 5PZ -0.00139 -0.00075 -0.00076 -0.00076 0.00167
77 6PX -0.04892 0.03820 -0.03820 -0.04229 0.02363
78 6PY -0.04892 0.03820 -0.04229 -0.03820 -0.05988
79 6PZ 0.04892 -0.04229 0.03820 0.03820 -0.02363
80 7PX -0.14646 0.30581 -0.30581 -0.24383 0.16951
81 7PY -0.14646 0.30581 -0.24383 -0.30581 -0.45471
82 7PZ 0.14646 -0.24383 0.30581 0.30581 -0.16951
83 8D 0 0.00000 0.00117 0.00059 0.00059 -0.00020
84 8D+1 0.00244 -0.00207 0.00141 0.00207 -0.00106
85 8D-1 0.00244 -0.00207 0.00207 0.00141 -0.00159
86 8D+2 0.00000 0.00000 0.00101 -0.00101 -0.00035
87 8D-2 -0.00244 0.00141 -0.00207 -0.00207 0.00159
88 9D 0 0.00000 -0.00708 -0.00354 -0.00354 0.02296
89 9D+1 -0.00041 -0.01093 0.01399 0.01093 -0.02015
90 9D-1 -0.00041 -0.01093 0.01093 0.01399 0.07068
91 9D+2 0.00000 0.00000 -0.00613 0.00613 0.03977
92 9D-2 0.00041 0.01399 -0.01093 -0.01093 -0.07068
93 4 H 1S 0.00665 0.00939 0.00939 -0.00939 0.01371
94 2S -0.25578 -0.17945 -0.17945 0.17945 0.08754
95 3S -1.13481 -1.70697 -1.70697 1.70697 1.96612
96 4S -0.84368 -3.50550 -3.50550 3.50550 4.10850
97 5PX -0.00139 -0.00076 -0.00076 -0.00075 0.00167
98 5PY 0.00139 0.00076 -0.00075 -0.00076 0.00669
99 5PZ 0.00139 -0.00075 0.00076 -0.00076 -0.00167
100 6PX 0.04892 0.03820 0.03820 -0.04229 -0.02363
101 6PY -0.04892 -0.03820 -0.04229 0.03820 -0.05988
102 6PZ -0.04892 -0.04229 -0.03820 0.03820 0.02363
103 7PX 0.14646 0.30581 0.30581 -0.24383 -0.16951
104 7PY -0.14646 -0.30581 -0.24383 0.30581 -0.45471
105 7PZ -0.14646 -0.24383 -0.30581 0.30581 0.16951
106 8D 0 0.00000 -0.00117 0.00059 -0.00059 -0.00020
107 8D+1 0.00244 0.00207 0.00141 -0.00207 -0.00106
108 8D-1 -0.00244 -0.00207 -0.00207 0.00141 0.00159
109 8D+2 0.00000 0.00000 0.00101 0.00101 -0.00035
110 8D-2 0.00244 0.00141 0.00207 -0.00207 -0.00159
111 9D 0 0.00000 0.00708 -0.00354 0.00354 0.02296
112 9D+1 -0.00041 0.01093 0.01399 -0.01093 -0.02015
113 9D-1 0.00041 -0.01093 -0.01093 0.01399 -0.07068
114 9D+2 0.00000 0.00000 -0.00613 -0.00613 0.03977
115 9D-2 -0.00041 0.01399 0.01093 -0.01093 0.07068
116 5 H 1S 0.00665 0.00939 -0.00939 0.00939 -0.01371
117 2S -0.25578 -0.17945 0.17945 -0.17945 -0.08754
118 3S -1.13481 -1.70697 1.70697 -1.70697 -1.96612
119 4S -0.84368 -3.50550 3.50550 -3.50550 -4.10850
120 5PX 0.00139 0.00076 -0.00076 -0.00075 0.00167
121 5PY -0.00139 -0.00076 -0.00075 -0.00076 0.00669
122 5PZ 0.00139 -0.00075 -0.00076 0.00076 0.00167
123 6PX -0.04892 -0.03820 0.03820 -0.04229 -0.02363
124 6PY 0.04892 0.03820 -0.04229 0.03820 -0.05988
125 6PZ -0.04892 -0.04229 0.03820 -0.03820 -0.02363
126 7PX -0.14646 -0.30581 0.30581 -0.24383 -0.16951
127 7PY 0.14646 0.30581 -0.24383 0.30581 -0.45471
128 7PZ -0.14646 -0.24383 0.30581 -0.30581 -0.16951
129 8D 0 0.00000 -0.00117 -0.00059 0.00059 0.00020
130 8D+1 -0.00244 -0.00207 0.00141 -0.00207 -0.00106
131 8D-1 0.00244 0.00207 -0.00207 0.00141 0.00159
132 8D+2 0.00000 0.00000 -0.00101 -0.00101 0.00035
133 8D-2 0.00244 0.00141 -0.00207 0.00207 0.00159
134 9D 0 0.00000 0.00708 0.00354 -0.00354 -0.02296
135 9D+1 0.00041 -0.01093 0.01399 -0.01093 -0.02015
136 9D-1 -0.00041 0.01093 -0.01093 0.01399 -0.07068
137 9D+2 0.00000 0.00000 0.00613 0.00613 -0.03977
138 9D-2 -0.00041 0.01399 -0.01093 0.01093 -0.07068
11 12 13 14 15
(T2)--V (T2)--V (A1)--V (E)--V (E)--V
Eigenvalues -- 0.12391 0.12391 0.14186 0.22285 0.22285
1 1 C 1S 0.00000 0.00000 0.05698 0.00000 0.00000
2 2S 0.00000 0.00000 -0.15886 0.00000 0.00000
3 3S 0.00000 0.00000 -0.12357 0.00000 0.00000
4 4S 0.00000 0.00000 9.35364 0.00000 0.00000
5 5S 0.00000 0.00000 9.48889 0.00000 0.00000
6 6PX 0.00000 -0.03131 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.03131 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.06166 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.06166 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 2.63654 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 2.63654 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 4.94704 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 4.94704 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00020 -0.02716
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.00538 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.02716 -0.00020
22 10D-2 -0.00538 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.00313 0.43363
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.05297 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.43363 0.00313
27 11D-2 -0.05297 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.03064 4.24580
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.49998 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 4.24580 0.03064
32 12D-2 0.49998 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00142 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00087 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.02741 0.00000 0.00000
38 13F+3 0.00000 -0.00112 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.06157 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 -0.03770 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.25337 0.00000 0.00000
45 14F+3 0.00000 0.04868 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.01371 -0.01371 0.01012 0.00000 0.00000
48 2S -0.08754 -0.08754 -0.73204 0.00000 0.00000
49 3S -1.96612 -1.96612 -3.27958 0.00000 0.00000
50 4S -4.10850 -4.10850 -1.13429 0.00000 0.00000
51 5PX -0.00167 0.00669 0.00194 0.00282 -0.00160
52 5PY -0.00167 -0.00167 0.00194 -0.00279 -0.00164
53 5PZ 0.00669 -0.00167 0.00194 -0.00002 0.00324
54 6PX 0.02363 -0.05988 0.15483 -0.12490 0.07091
55 6PY 0.02363 0.02363 0.15483 0.12386 0.07271
56 6PZ -0.05988 0.02363 0.15483 0.00104 -0.14362
57 7PX 0.16951 -0.45471 0.46121 -2.12101 1.20424
58 7PY 0.16951 0.16951 0.46121 2.10341 1.23473
59 7PZ -0.45471 0.16951 0.46121 0.01760 -2.43897
60 8D 0 -0.00041 0.00020 0.00000 -0.00003 0.00385
61 8D+1 -0.00159 -0.00159 -0.00817 0.00254 0.00149
62 8D-1 -0.00159 -0.00106 -0.00817 -0.00256 0.00145
63 8D+2 0.00000 -0.00035 0.00000 0.00385 0.00003
64 8D-2 -0.00106 -0.00159 -0.00817 0.00002 -0.00294
65 9D 0 0.04592 -0.02296 0.00000 -0.00103 0.14236
66 9D+1 0.07068 0.07068 0.00157 0.12080 0.07091
67 9D-1 0.07068 -0.02015 0.00157 -0.12181 0.06916
68 9D+2 0.00000 0.03977 0.00000 0.14236 0.00103
69 9D-2 -0.02015 0.07068 0.00157 0.00101 -0.14008
70 3 H 1S -0.01371 0.01371 0.01012 0.00000 0.00000
71 2S -0.08754 0.08754 -0.73204 0.00000 0.00000
72 3S -1.96612 1.96612 -3.27958 0.00000 0.00000
73 4S -4.10850 4.10850 -1.13429 0.00000 0.00000
74 5PX 0.00167 0.00669 -0.00194 -0.00282 0.00160
75 5PY 0.00167 -0.00167 -0.00194 0.00279 0.00164
76 5PZ 0.00669 0.00167 0.00194 -0.00002 0.00324
77 6PX -0.02363 -0.05988 -0.15483 0.12490 -0.07091
78 6PY -0.02363 0.02363 -0.15483 -0.12386 -0.07271
79 6PZ -0.05988 -0.02363 0.15483 0.00104 -0.14362
80 7PX -0.16951 -0.45471 -0.46121 2.12101 -1.20424
81 7PY -0.16951 0.16951 -0.46121 -2.10341 -1.23473
82 7PZ -0.45471 -0.16951 0.46121 0.01760 -2.43897
83 8D 0 -0.00041 -0.00020 0.00000 -0.00003 0.00385
84 8D+1 0.00159 -0.00159 0.00817 -0.00254 -0.00149
85 8D-1 0.00159 -0.00106 0.00817 0.00256 -0.00145
86 8D+2 0.00000 0.00035 0.00000 0.00385 0.00003
87 8D-2 -0.00106 0.00159 -0.00817 0.00002 -0.00294
88 9D 0 0.04592 0.02296 0.00000 -0.00103 0.14236
89 9D+1 -0.07068 0.07068 -0.00157 -0.12080 -0.07091
90 9D-1 -0.07068 -0.02015 -0.00157 0.12181 -0.06916
91 9D+2 0.00000 -0.03977 0.00000 0.14236 0.00103
92 9D-2 -0.02015 -0.07068 0.00157 0.00101 -0.14008
93 4 H 1S 0.01371 -0.01371 0.01012 0.00000 0.00000
94 2S 0.08754 -0.08754 -0.73204 0.00000 0.00000
95 3S 1.96612 -1.96612 -3.27958 0.00000 0.00000
96 4S 4.10850 -4.10850 -1.13429 0.00000 0.00000
97 5PX 0.00167 0.00669 0.00194 0.00282 -0.00160
98 5PY -0.00167 0.00167 -0.00194 0.00279 0.00164
99 5PZ 0.00669 0.00167 -0.00194 0.00002 -0.00324
100 6PX -0.02363 -0.05988 0.15483 -0.12490 0.07091
101 6PY 0.02363 -0.02363 -0.15483 -0.12386 -0.07271
102 6PZ -0.05988 -0.02363 -0.15483 -0.00104 0.14362
103 7PX -0.16951 -0.45471 0.46121 -2.12101 1.20424
104 7PY 0.16951 -0.16951 -0.46121 -2.10341 -1.23473
105 7PZ -0.45471 -0.16951 -0.46121 -0.01760 2.43897
106 8D 0 0.00041 0.00020 0.00000 -0.00003 0.00385
107 8D+1 -0.00159 0.00159 0.00817 -0.00254 -0.00149
108 8D-1 0.00159 -0.00106 -0.00817 -0.00256 0.00145
109 8D+2 0.00000 -0.00035 0.00000 0.00385 0.00003
110 8D-2 -0.00106 0.00159 0.00817 -0.00002 0.00294
111 9D 0 -0.04592 -0.02296 0.00000 -0.00103 0.14236
112 9D+1 0.07068 -0.07068 -0.00157 -0.12080 -0.07091
113 9D-1 -0.07068 -0.02015 0.00157 -0.12181 0.06916
114 9D+2 0.00000 0.03977 0.00000 0.14236 0.00103
115 9D-2 -0.02015 -0.07068 -0.00157 -0.00101 0.14008
116 5 H 1S 0.01371 0.01371 0.01012 0.00000 0.00000
117 2S 0.08754 0.08754 -0.73204 0.00000 0.00000
118 3S 1.96612 1.96612 -3.27958 0.00000 0.00000
119 4S 4.10850 4.10850 -1.13429 0.00000 0.00000
120 5PX -0.00167 0.00669 -0.00194 -0.00282 0.00160
121 5PY 0.00167 0.00167 0.00194 -0.00279 -0.00164
122 5PZ 0.00669 -0.00167 -0.00194 0.00002 -0.00324
123 6PX 0.02363 -0.05988 -0.15483 0.12490 -0.07091
124 6PY -0.02363 -0.02363 0.15483 0.12386 0.07271
125 6PZ -0.05988 0.02363 -0.15483 -0.00104 0.14362
126 7PX 0.16951 -0.45471 -0.46121 2.12101 -1.20424
127 7PY -0.16951 -0.16951 0.46121 2.10341 1.23473
128 7PZ -0.45471 0.16951 -0.46121 -0.01760 2.43897
129 8D 0 0.00041 -0.00020 0.00000 -0.00003 0.00385
130 8D+1 0.00159 0.00159 -0.00817 0.00254 0.00149
131 8D-1 -0.00159 -0.00106 0.00817 0.00256 -0.00145
132 8D+2 0.00000 0.00035 0.00000 0.00385 0.00003
133 8D-2 -0.00106 -0.00159 0.00817 -0.00002 0.00294
134 9D 0 -0.04592 0.02296 0.00000 -0.00103 0.14236
135 9D+1 -0.07068 -0.07068 0.00157 0.12080 0.07091
136 9D-1 0.07068 -0.02015 -0.00157 0.12181 -0.06916
137 9D+2 0.00000 -0.03977 0.00000 0.14236 0.00103
138 9D-2 -0.02015 0.07068 -0.00157 -0.00101 0.14008
16 17 18 19 20
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 0.22790 0.22790 0.22790 0.32985 0.32985
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.12321 0.00000 0.00000 0.06068
7 6PY 0.00000 0.00000 0.12321 0.06068 0.00000
8 6PZ 0.12321 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.47336 0.00000 0.00000 -0.07037
10 7PY 0.00000 0.00000 -0.47336 -0.07037 0.00000
11 7PZ -0.47336 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -4.78493 0.00000 0.00000 5.23773
13 8PY 0.00000 0.00000 -4.78493 5.23773 0.00000
14 8PZ -4.78493 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -1.30971 0.00000 0.00000 4.36107
16 9PY 0.00000 0.00000 -1.30971 4.36107 0.00000
17 9PZ -1.30971 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.01923 0.01174 0.00000
20 10D-1 0.00000 -0.01923 0.00000 0.00000 0.01174
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 -0.01923 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.62060 -0.03908 0.00000
25 11D-1 0.00000 -0.62060 0.00000 0.00000 -0.03908
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 -0.62060 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 -1.02766 1.14396 0.00000
30 12D-1 0.00000 -1.02766 0.00000 0.00000 1.14396
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 -1.02766 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.01989 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.01218 0.00000 0.00000 0.00316
35 13F-1 0.00000 0.00000 -0.01218 0.00316 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.01572 0.00000 0.00000 -0.00408
39 13F-3 0.00000 0.00000 -0.01572 0.00408 0.00000
40 14F 0 0.21926 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 -0.13427 0.00000 0.00000 -0.04838
42 14F-1 0.00000 0.00000 -0.13427 -0.04838 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.17334 0.00000 0.00000 0.06246
46 14F-3 0.00000 0.00000 -0.17334 -0.06246 0.00000
47 2 H 1S -0.02213 -0.02213 -0.02213 0.04262 0.04262
48 2S 0.73629 0.73629 0.73629 -0.12715 -0.12715
49 3S 6.32457 6.32457 6.32457 -1.74978 -1.74978
50 4S 1.91797 1.91797 1.91797 -2.51578 -2.51578
51 5PX -0.00643 -0.00016 -0.00643 -0.00075 0.00852
52 5PY -0.00643 -0.00643 -0.00016 0.00852 -0.00075
53 5PZ -0.00016 -0.00643 -0.00643 -0.00075 -0.00075
54 6PX -0.16094 -0.23296 -0.16094 0.00342 -0.15930
55 6PY -0.16094 -0.16094 -0.23296 -0.15930 0.00342
56 6PZ -0.23296 -0.16094 -0.16094 0.00342 0.00342
57 7PX -1.46159 -1.69282 -1.46159 0.01441 -1.78490
58 7PY -1.46159 -1.46159 -1.69282 -1.78490 0.01441
59 7PZ -1.69282 -1.46159 -1.46159 0.01441 0.01441
60 8D 0 0.00274 -0.00137 -0.00137 0.00135 0.00135
61 8D+1 0.00734 0.00734 0.00662 0.00332 -0.00251
62 8D-1 0.00734 0.00662 0.00734 -0.00251 0.00332
63 8D+2 0.00000 0.00237 -0.00237 0.00234 -0.00234
64 8D-2 0.00662 0.00734 0.00734 -0.00251 -0.00251
65 9D 0 -0.00057 0.00029 0.00029 -0.05279 -0.05279
66 9D+1 0.11017 0.11017 0.04024 -0.01588 0.18108
67 9D-1 0.11017 0.04024 0.11017 0.18108 -0.01588
68 9D+2 0.00000 -0.00049 0.00049 -0.09143 0.09143
69 9D-2 0.04024 0.11017 0.11017 0.18108 0.18108
70 3 H 1S -0.02213 0.02213 0.02213 -0.04262 -0.04262
71 2S 0.73629 -0.73629 -0.73629 0.12715 0.12715
72 3S 6.32457 -6.32457 -6.32457 1.74978 1.74978
73 4S 1.91797 -1.91797 -1.91797 2.51578 2.51578
74 5PX 0.00643 -0.00016 -0.00643 -0.00075 0.00852
75 5PY 0.00643 -0.00643 -0.00016 0.00852 -0.00075
76 5PZ -0.00016 0.00643 0.00643 0.00075 0.00075
77 6PX 0.16094 -0.23296 -0.16094 0.00342 -0.15930
78 6PY 0.16094 -0.16094 -0.23296 -0.15930 0.00342
79 6PZ -0.23296 0.16094 0.16094 -0.00342 -0.00342
80 7PX 1.46159 -1.69282 -1.46159 0.01441 -1.78490
81 7PY 1.46159 -1.46159 -1.69282 -1.78490 0.01441
82 7PZ -1.69282 1.46159 1.46159 -0.01441 -0.01441
83 8D 0 0.00274 0.00137 0.00137 -0.00135 -0.00135
84 8D+1 -0.00734 0.00734 0.00662 0.00332 -0.00251
85 8D-1 -0.00734 0.00662 0.00734 -0.00251 0.00332
86 8D+2 0.00000 -0.00237 0.00237 -0.00234 0.00234
87 8D-2 0.00662 -0.00734 -0.00734 0.00251 0.00251
88 9D 0 -0.00057 -0.00029 -0.00029 0.05279 0.05279
89 9D+1 -0.11017 0.11017 0.04024 -0.01588 0.18108
90 9D-1 -0.11017 0.04024 0.11017 0.18108 -0.01588
91 9D+2 0.00000 0.00049 -0.00049 0.09143 -0.09143
92 9D-2 0.04024 -0.11017 -0.11017 -0.18108 -0.18108
93 4 H 1S 0.02213 -0.02213 0.02213 -0.04262 0.04262
94 2S -0.73629 0.73629 -0.73629 0.12715 -0.12715
95 3S -6.32457 6.32457 -6.32457 1.74978 -1.74978
96 4S -1.91797 1.91797 -1.91797 2.51578 -2.51578
97 5PX 0.00643 -0.00016 0.00643 0.00075 0.00852
98 5PY -0.00643 0.00643 -0.00016 0.00852 0.00075
99 5PZ -0.00016 0.00643 -0.00643 -0.00075 0.00075
100 6PX 0.16094 -0.23296 0.16094 -0.00342 -0.15930
101 6PY -0.16094 0.16094 -0.23296 -0.15930 -0.00342
102 6PZ -0.23296 0.16094 -0.16094 0.00342 -0.00342
103 7PX 1.46159 -1.69282 1.46159 -0.01441 -1.78490
104 7PY -1.46159 1.46159 -1.69282 -1.78490 -0.01441
105 7PZ -1.69282 1.46159 -1.46159 0.01441 -0.01441
106 8D 0 -0.00274 -0.00137 0.00137 -0.00135 0.00135
107 8D+1 0.00734 -0.00734 0.00662 0.00332 0.00251
108 8D-1 -0.00734 0.00662 -0.00734 0.00251 0.00332
109 8D+2 0.00000 0.00237 0.00237 -0.00234 -0.00234
110 8D-2 0.00662 -0.00734 0.00734 -0.00251 0.00251
111 9D 0 0.00057 0.00029 -0.00029 0.05279 -0.05279
112 9D+1 0.11017 -0.11017 0.04024 -0.01588 -0.18108
113 9D-1 -0.11017 0.04024 -0.11017 -0.18108 -0.01588
114 9D+2 0.00000 -0.00049 -0.00049 0.09143 0.09143
115 9D-2 0.04024 -0.11017 0.11017 0.18108 -0.18108
116 5 H 1S 0.02213 0.02213 -0.02213 0.04262 -0.04262
117 2S -0.73629 -0.73629 0.73629 -0.12715 0.12715
118 3S -6.32457 -6.32457 6.32457 -1.74978 1.74978
119 4S -1.91797 -1.91797 1.91797 -2.51578 2.51578
120 5PX -0.00643 -0.00016 0.00643 0.00075 0.00852
121 5PY 0.00643 0.00643 -0.00016 0.00852 0.00075
122 5PZ -0.00016 -0.00643 0.00643 0.00075 -0.00075
123 6PX -0.16094 -0.23296 0.16094 -0.00342 -0.15930
124 6PY 0.16094 0.16094 -0.23296 -0.15930 -0.00342
125 6PZ -0.23296 -0.16094 0.16094 -0.00342 0.00342
126 7PX -1.46159 -1.69282 1.46159 -0.01441 -1.78490
127 7PY 1.46159 1.46159 -1.69282 -1.78490 -0.01441
128 7PZ -1.69282 -1.46159 1.46159 -0.01441 0.01441
129 8D 0 -0.00274 0.00137 -0.00137 0.00135 -0.00135
130 8D+1 -0.00734 -0.00734 0.00662 0.00332 0.00251
131 8D-1 0.00734 0.00662 -0.00734 0.00251 0.00332
132 8D+2 0.00000 -0.00237 -0.00237 0.00234 0.00234
133 8D-2 0.00662 0.00734 -0.00734 0.00251 -0.00251
134 9D 0 0.00057 -0.00029 0.00029 -0.05279 0.05279
135 9D+1 -0.11017 -0.11017 0.04024 -0.01588 -0.18108
136 9D-1 0.11017 0.04024 -0.11017 -0.18108 -0.01588
137 9D+2 0.00000 0.00049 0.00049 -0.09143 -0.09143
138 9D-2 0.04024 0.11017 -0.11017 -0.18108 0.18108
21 22 23 24 25
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
Eigenvalues -- 0.32985 0.33664 0.35379 0.35379 0.35379
1 1 C 1S 0.00000 -0.05464 0.00000 0.00000 0.00000
2 2S 0.00000 0.03325 0.00000 0.00000 0.00000
3 3S 0.00000 -0.10993 0.00000 0.00000 0.00000
4 4S 0.00000 1.09790 0.00000 0.00000 0.00000
5 5S 0.00000 7.30047 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.06068 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.07037 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 5.23773 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 4.36107 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.01174 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 -0.03908 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 1.14396 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00515 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 -0.00808 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00808
36 13F+2 0.00000 0.00000 0.00000 0.01023 0.00000
37 13F-2 0.00000 0.01718 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 -0.00626 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00626
40 14F 0 0.07900 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.31337 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.31337
43 14F+2 0.00000 0.00000 0.00000 -0.39639 0.00000
44 14F-2 0.00000 0.26273 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.24274 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.24274
47 2 H 1S 0.04262 -0.02181 0.00000 0.00000 0.00000
48 2S -0.12715 -0.60042 0.00000 0.00000 0.00000
49 3S -1.74978 -2.15778 0.00000 0.00000 0.00000
50 4S -2.51578 -0.47487 0.00000 0.00000 0.00000
51 5PX -0.00075 -0.00298 0.00000 -0.00795 -0.00795
52 5PY -0.00075 -0.00298 -0.00795 0.00795 0.00000
53 5PZ 0.00852 -0.00298 0.00795 0.00000 0.00795
54 6PX 0.00342 0.10777 0.00000 0.16678 0.16678
55 6PY 0.00342 0.10777 0.16678 -0.16678 0.00000
56 6PZ -0.15930 0.10777 -0.16678 0.00000 -0.16678
57 7PX 0.01441 -0.59422 0.00000 1.51858 1.51858
58 7PY 0.01441 -0.59422 1.51858 -1.51858 0.00000
59 7PZ -1.78490 -0.59422 -1.51858 0.00000 -1.51858
60 8D 0 -0.00270 0.00000 -0.00162 0.00000 -0.00162
61 8D+1 -0.00251 -0.01033 -0.00670 0.00670 0.00000
62 8D-1 -0.00251 -0.01033 0.00000 -0.00670 -0.00670
63 8D+2 0.00000 0.00000 -0.00094 0.00187 0.00094
64 8D-2 0.00332 -0.01033 0.00670 0.00000 0.00670
65 9D 0 0.10557 0.00000 0.24554 0.00000 0.24554
66 9D+1 0.18108 0.08236 0.15248 -0.15248 0.00000
67 9D-1 0.18108 0.08236 0.00000 0.15248 0.15248
68 9D+2 0.00000 0.00000 0.14176 -0.28353 -0.14176
69 9D-2 -0.01588 0.08236 -0.15248 0.00000 -0.15248
70 3 H 1S 0.04262 -0.02181 0.00000 0.00000 0.00000
71 2S -0.12715 -0.60042 0.00000 0.00000 0.00000
72 3S -1.74978 -2.15778 0.00000 0.00000 0.00000
73 4S -2.51578 -0.47487 0.00000 0.00000 0.00000
74 5PX 0.00075 0.00298 0.00000 0.00795 -0.00795
75 5PY 0.00075 0.00298 -0.00795 -0.00795 0.00000
76 5PZ 0.00852 -0.00298 -0.00795 0.00000 -0.00795
77 6PX -0.00342 -0.10777 0.00000 -0.16678 0.16678
78 6PY -0.00342 -0.10777 0.16678 0.16678 0.00000
79 6PZ -0.15930 0.10777 0.16678 0.00000 0.16678
80 7PX -0.01441 0.59422 0.00000 -1.51858 1.51858
81 7PY -0.01441 0.59422 1.51858 1.51858 0.00000
82 7PZ -1.78490 -0.59422 1.51858 0.00000 1.51858
83 8D 0 -0.00270 0.00000 0.00162 0.00000 0.00162
84 8D+1 0.00251 0.01033 -0.00670 -0.00670 0.00000
85 8D-1 0.00251 0.01033 0.00000 0.00670 -0.00670
86 8D+2 0.00000 0.00000 0.00094 0.00187 -0.00094
87 8D-2 0.00332 -0.01033 -0.00670 0.00000 -0.00670
88 9D 0 0.10557 0.00000 -0.24554 0.00000 -0.24554
89 9D+1 -0.18108 -0.08236 0.15248 0.15248 0.00000
90 9D-1 -0.18108 -0.08236 0.00000 -0.15248 0.15248
91 9D+2 0.00000 0.00000 -0.14176 -0.28353 0.14176
92 9D-2 -0.01588 0.08236 0.15248 0.00000 0.15248
93 4 H 1S -0.04262 -0.02181 0.00000 0.00000 0.00000
94 2S 0.12715 -0.60042 0.00000 0.00000 0.00000
95 3S 1.74978 -2.15778 0.00000 0.00000 0.00000
96 4S 2.51578 -0.47487 0.00000 0.00000 0.00000
97 5PX 0.00075 -0.00298 0.00000 0.00795 0.00795
98 5PY -0.00075 0.00298 0.00795 0.00795 0.00000
99 5PZ 0.00852 0.00298 -0.00795 0.00000 0.00795
100 6PX -0.00342 0.10777 0.00000 -0.16678 -0.16678
101 6PY 0.00342 -0.10777 -0.16678 -0.16678 0.00000
102 6PZ -0.15930 -0.10777 0.16678 0.00000 -0.16678
103 7PX -0.01441 -0.59422 0.00000 -1.51858 -1.51858
104 7PY 0.01441 0.59422 -1.51858 -1.51858 0.00000
105 7PZ -1.78490 0.59422 1.51858 0.00000 -1.51858
106 8D 0 0.00270 0.00000 -0.00162 0.00000 0.00162
107 8D+1 -0.00251 0.01033 0.00670 0.00670 0.00000
108 8D-1 0.00251 -0.01033 0.00000 0.00670 0.00670
109 8D+2 0.00000 0.00000 -0.00094 -0.00187 -0.00094
110 8D-2 0.00332 0.01033 -0.00670 0.00000 0.00670
111 9D 0 -0.10557 0.00000 0.24554 0.00000 -0.24554
112 9D+1 0.18108 -0.08236 -0.15248 -0.15248 0.00000
113 9D-1 -0.18108 0.08236 0.00000 -0.15248 -0.15248
114 9D+2 0.00000 0.00000 0.14176 0.28353 0.14176
115 9D-2 -0.01588 -0.08236 0.15248 0.00000 -0.15248
116 5 H 1S -0.04262 -0.02181 0.00000 0.00000 0.00000
117 2S 0.12715 -0.60042 0.00000 0.00000 0.00000
118 3S 1.74978 -2.15778 0.00000 0.00000 0.00000
119 4S 2.51578 -0.47487 0.00000 0.00000 0.00000
120 5PX -0.00075 0.00298 0.00000 -0.00795 0.00795
121 5PY 0.00075 -0.00298 0.00795 -0.00795 0.00000
122 5PZ 0.00852 0.00298 0.00795 0.00000 -0.00795
123 6PX 0.00342 -0.10777 0.00000 0.16678 -0.16678
124 6PY -0.00342 0.10777 -0.16678 0.16678 0.00000
125 6PZ -0.15930 -0.10777 -0.16678 0.00000 0.16678
126 7PX 0.01441 0.59422 0.00000 1.51858 -1.51858
127 7PY -0.01441 -0.59422 -1.51858 1.51858 0.00000
128 7PZ -1.78490 0.59422 -1.51858 0.00000 1.51858
129 8D 0 0.00270 0.00000 0.00162 0.00000 -0.00162
130 8D+1 0.00251 -0.01033 0.00670 -0.00670 0.00000
131 8D-1 -0.00251 0.01033 0.00000 -0.00670 0.00670
132 8D+2 0.00000 0.00000 0.00094 -0.00187 0.00094
133 8D-2 0.00332 0.01033 0.00670 0.00000 -0.00670
134 9D 0 -0.10557 0.00000 -0.24554 0.00000 0.24554
135 9D+1 -0.18108 0.08236 -0.15248 0.15248 0.00000
136 9D-1 0.18108 -0.08236 0.00000 0.15248 -0.15248
137 9D+2 0.00000 0.00000 -0.14176 0.28353 -0.14176
138 9D-2 -0.01588 -0.08236 -0.15248 0.00000 0.15248
26 27 28 29 30
(T2)--V (T2)--V (T2)--V (A1)--V (T2)--V
Eigenvalues -- 0.39209 0.39209 0.39209 0.40115 0.46223
1 1 C 1S 0.00000 0.00000 0.00000 -0.08325 0.00000
2 2S 0.00000 0.00000 0.00000 0.29731 0.00000
3 3S 0.00000 0.00000 0.00000 -0.07844 0.00000
4 4S 0.00000 0.00000 0.00000 25.11196 0.00000
5 5S 0.00000 0.00000 0.00000 9.34651 0.00000
6 6PX 0.00000 0.05685 0.00000 0.00000 -0.13357
7 6PY 0.00000 0.00000 0.05685 0.00000 0.00000
8 6PZ 0.05685 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.02023 0.00000 0.00000 -1.38682
10 7PY 0.00000 0.00000 -0.02023 0.00000 0.00000
11 7PZ -0.02023 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.40348 0.00000 0.00000 -13.84774
13 8PY 0.00000 0.00000 -0.40348 0.00000 0.00000
14 8PZ -0.40348 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 1.08214 0.00000 0.00000 -1.49324
16 9PY 0.00000 0.00000 1.08214 0.00000 0.00000
17 9PZ 1.08214 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.01393 0.00000 0.00000
20 10D-1 0.00000 0.01393 0.00000 0.00000 0.00133
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.01393 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.85927 0.00000 0.00000
25 11D-1 0.00000 -0.85927 0.00000 0.00000 -1.22119
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 -0.85927 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 -5.38058 0.00000 0.00000
30 12D-1 0.00000 -5.38058 0.00000 0.00000 -4.37093
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 -5.38058 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.02016 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.01234 0.00000 0.00000 -0.02267
35 13F-1 0.00000 0.00000 -0.01234 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.06506 0.00000
38 13F+3 0.00000 0.01594 0.00000 0.00000 0.02927
39 13F-3 0.00000 0.00000 -0.01594 0.00000 0.00000
40 14F 0 0.23624 0.00000 0.00000 0.00000 0.00000
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42 14F-1 0.00000 0.00000 -0.14467 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.48496 0.00000
45 14F+3 0.00000 0.18676 0.00000 0.00000 0.24879
46 14F-3 0.00000 0.00000 -0.18676 0.00000 0.00000
47 2 H 1S -0.00392 -0.00392 -0.00392 0.02558 0.01563
48 2S 0.78261 0.78261 0.78261 -1.57237 1.53427
49 3S 5.60098 5.60098 5.60098 -6.94628 20.06591
50 4S -0.73562 -0.73562 -0.73562 -0.83495 1.67932
51 5PX -0.01078 -0.00163 -0.01078 -0.00501 -0.00334
52 5PY -0.01078 -0.01078 -0.00163 -0.00501 0.00892
53 5PZ -0.00163 -0.01078 -0.01078 -0.00501 0.00892
54 6PX -0.01964 -0.23864 -0.01964 0.30416 -0.44337
55 6PY -0.01964 -0.01964 -0.23864 0.30416 -0.34461
56 6PZ -0.23864 -0.01964 -0.01964 0.30416 -0.34461
57 7PX 0.91520 -2.41873 0.91520 1.31633 -4.91867
58 7PY 0.91520 0.91520 -2.41873 1.31633 -2.82255
59 7PZ -2.41873 0.91520 0.91520 1.31633 -2.82255
60 8D 0 -0.00216 0.00108 0.00108 0.00000 -0.00262
61 8D+1 0.00825 0.00825 -0.00506 -0.01266 0.01598
62 8D-1 0.00825 -0.00506 0.00825 -0.01266 0.01366
63 8D+2 0.00000 -0.00187 0.00187 0.00000 0.00453
64 8D-2 -0.00506 0.00825 0.00825 -0.01266 0.01598
65 9D 0 0.27775 -0.13888 -0.13888 0.00000 -0.04371
66 9D+1 -0.02573 -0.02573 -0.05422 -0.04158 0.15896
67 9D-1 -0.02573 -0.05422 -0.02573 -0.04158 0.09677
68 9D+2 0.00000 0.24054 -0.24054 0.00000 0.07570
69 9D-2 -0.05422 -0.02573 -0.02573 -0.04158 0.15896
70 3 H 1S -0.00392 0.00392 0.00392 0.02558 -0.01563
71 2S 0.78261 -0.78261 -0.78261 -1.57237 -1.53427
72 3S 5.60098 -5.60098 -5.60098 -6.94628 -20.06591
73 4S -0.73562 0.73562 0.73562 -0.83495 -1.67932
74 5PX 0.01078 -0.00163 -0.01078 0.00501 -0.00334
75 5PY 0.01078 -0.01078 -0.00163 0.00501 0.00892
76 5PZ -0.00163 0.01078 0.01078 -0.00501 -0.00892
77 6PX 0.01964 -0.23864 -0.01964 -0.30416 -0.44337
78 6PY 0.01964 -0.01964 -0.23864 -0.30416 -0.34461
79 6PZ -0.23864 0.01964 0.01964 0.30416 0.34461
80 7PX -0.91520 -2.41873 0.91520 -1.31633 -4.91867
81 7PY -0.91520 0.91520 -2.41873 -1.31633 -2.82255
82 7PZ -2.41873 -0.91520 -0.91520 1.31633 2.82255
83 8D 0 -0.00216 -0.00108 -0.00108 0.00000 0.00262
84 8D+1 -0.00825 0.00825 -0.00506 0.01266 0.01598
85 8D-1 -0.00825 -0.00506 0.00825 0.01266 0.01366
86 8D+2 0.00000 0.00187 -0.00187 0.00000 -0.00453
87 8D-2 -0.00506 -0.00825 -0.00825 -0.01266 -0.01598
88 9D 0 0.27775 0.13888 0.13888 0.00000 0.04371
89 9D+1 0.02573 -0.02573 -0.05422 0.04158 0.15896
90 9D-1 0.02573 -0.05422 -0.02573 0.04158 0.09677
91 9D+2 0.00000 -0.24054 0.24054 0.00000 -0.07570
92 9D-2 -0.05422 0.02573 0.02573 -0.04158 -0.15896
93 4 H 1S 0.00392 -0.00392 0.00392 0.02558 0.01563
94 2S -0.78261 0.78261 -0.78261 -1.57237 1.53427
95 3S -5.60098 5.60098 -5.60098 -6.94628 20.06591
96 4S 0.73562 -0.73562 0.73562 -0.83495 1.67932
97 5PX 0.01078 -0.00163 0.01078 -0.00501 -0.00334
98 5PY -0.01078 0.01078 -0.00163 0.00501 -0.00892
99 5PZ -0.00163 0.01078 -0.01078 0.00501 -0.00892
100 6PX 0.01964 -0.23864 0.01964 0.30416 -0.44337
101 6PY -0.01964 0.01964 -0.23864 -0.30416 0.34461
102 6PZ -0.23864 0.01964 -0.01964 -0.30416 0.34461
103 7PX -0.91520 -2.41873 -0.91520 1.31633 -4.91867
104 7PY 0.91520 -0.91520 -2.41873 -1.31633 2.82255
105 7PZ -2.41873 -0.91520 0.91520 -1.31633 2.82255
106 8D 0 0.00216 0.00108 -0.00108 0.00000 -0.00262
107 8D+1 0.00825 -0.00825 -0.00506 0.01266 -0.01598
108 8D-1 -0.00825 -0.00506 -0.00825 -0.01266 0.01366
109 8D+2 0.00000 -0.00187 -0.00187 0.00000 0.00453
110 8D-2 -0.00506 -0.00825 0.00825 0.01266 -0.01598
111 9D 0 -0.27775 -0.13888 0.13888 0.00000 -0.04371
112 9D+1 -0.02573 0.02573 -0.05422 0.04158 -0.15896
113 9D-1 0.02573 -0.05422 0.02573 -0.04158 0.09677
114 9D+2 0.00000 0.24054 0.24054 0.00000 0.07570
115 9D-2 -0.05422 0.02573 -0.02573 0.04158 -0.15896
116 5 H 1S 0.00392 0.00392 -0.00392 0.02558 -0.01563
117 2S -0.78261 -0.78261 0.78261 -1.57237 -1.53427
118 3S -5.60098 -5.60098 5.60098 -6.94628 -20.06591
119 4S 0.73562 0.73562 -0.73562 -0.83495 -1.67932
120 5PX -0.01078 -0.00163 0.01078 0.00501 -0.00334
121 5PY 0.01078 0.01078 -0.00163 -0.00501 -0.00892
122 5PZ -0.00163 -0.01078 0.01078 0.00501 0.00892
123 6PX -0.01964 -0.23864 0.01964 -0.30416 -0.44337
124 6PY 0.01964 0.01964 -0.23864 0.30416 0.34461
125 6PZ -0.23864 -0.01964 0.01964 -0.30416 -0.34461
126 7PX 0.91520 -2.41873 -0.91520 -1.31633 -4.91867
127 7PY -0.91520 -0.91520 -2.41873 1.31633 2.82255
128 7PZ -2.41873 0.91520 -0.91520 -1.31633 -2.82255
129 8D 0 0.00216 -0.00108 0.00108 0.00000 0.00262
130 8D+1 -0.00825 -0.00825 -0.00506 -0.01266 -0.01598
131 8D-1 0.00825 -0.00506 -0.00825 0.01266 0.01366
132 8D+2 0.00000 0.00187 0.00187 0.00000 -0.00453
133 8D-2 -0.00506 0.00825 -0.00825 0.01266 0.01598
134 9D 0 -0.27775 0.13888 -0.13888 0.00000 0.04371
135 9D+1 0.02573 0.02573 -0.05422 -0.04158 -0.15896
136 9D-1 -0.02573 -0.05422 0.02573 0.04158 0.09677
137 9D+2 0.00000 -0.24054 -0.24054 0.00000 -0.07570
138 9D-2 -0.05422 -0.02573 0.02573 0.04158 0.15896
31 32 33 34 35
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
Eigenvalues -- 0.46223 0.46223 0.50007 0.50007 0.67705
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00841
7 6PY 0.00000 -0.13357 0.00000 0.00000 0.00000
8 6PZ -0.13357 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.31404
10 7PY 0.00000 -1.38682 0.00000 0.00000 0.00000
11 7PZ -1.38682 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 4.64147
13 8PY 0.00000 -13.84774 0.00000 0.00000 0.00000
14 8PZ -13.84774 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 1.92783
16 9PY 0.00000 -1.49324 0.00000 0.00000 0.00000
17 9PZ -1.49324 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00019 0.01444 0.00000
19 10D+1 0.00000 0.00133 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.05113
21 10D+2 0.00000 0.00000 0.01444 -0.00019 0.00000
22 10D-2 0.00133 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00797 0.61232 0.00000
24 11D+1 0.00000 -1.22119 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.63621
26 11D+2 0.00000 0.00000 0.61232 -0.00797 0.00000
27 11D-2 -1.22119 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.11966 9.19734 0.00000
29 12D+1 0.00000 -4.37093 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.47610
31 12D+2 0.00000 0.00000 9.19734 -0.11966 0.00000
32 12D-2 -4.37093 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.03702 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.01012
35 13F-1 0.00000 -0.02267 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01307
39 13F-3 0.00000 -0.02927 0.00000 0.00000 0.00000
40 14F 0 0.31470 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.33752
42 14F-1 0.00000 -0.19271 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.43574
46 14F-3 0.00000 -0.24879 0.00000 0.00000 0.00000
47 2 H 1S 0.01563 0.01563 0.00000 0.00000 -0.05469
48 2S 1.53427 1.53427 0.00000 0.00000 -1.83374
49 3S 20.06591 20.06591 0.00000 0.00000 2.11317
50 4S 1.67932 1.67932 0.00000 0.00000 -1.08326
51 5PX 0.00892 0.00892 0.01999 -0.01189 0.02118
52 5PY 0.00892 -0.00334 -0.02029 -0.01136 0.02011
53 5PZ -0.00334 0.00892 0.00030 0.02325 0.02011
54 6PX -0.34461 -0.34461 -0.18384 0.10936 0.19066
55 6PY -0.34461 -0.44337 0.18663 0.10454 -0.08270
56 6PZ -0.44337 -0.34461 -0.00278 -0.21389 -0.08270
57 7PX -2.82255 -2.82255 -3.54167 2.10669 -2.21843
58 7PY -2.82255 -4.91867 3.59528 2.01383 -0.29083
59 7PZ -4.91867 -2.82255 -0.05361 -4.12052 -0.29083
60 8D 0 0.00524 -0.00262 0.00007 0.00566 0.00777
61 8D+1 0.01598 0.01366 0.00059 0.00033 -0.00880
62 8D-1 0.01598 0.01598 -0.00058 0.00034 0.01058
63 8D+2 0.00000 -0.00453 0.00566 -0.00007 -0.01347
64 8D-2 0.01366 0.01598 -0.00001 -0.00067 -0.00880
65 9D 0 0.08741 -0.04371 0.00225 0.17261 -0.06242
66 9D+1 0.15896 0.09677 0.18086 0.10131 0.04778
67 9D-1 0.15896 0.15896 -0.17817 0.10598 0.06613
68 9D+2 0.00000 -0.07570 0.17261 -0.00225 0.10811
69 9D-2 0.09677 0.15896 -0.00270 -0.20729 0.04778
70 3 H 1S 0.01563 -0.01563 0.00000 0.00000 0.05469
71 2S 1.53427 -1.53427 0.00000 0.00000 1.83374
72 3S 20.06591 -20.06591 0.00000 0.00000 -2.11317
73 4S 1.67932 -1.67932 0.00000 0.00000 1.08326
74 5PX -0.00892 0.00892 -0.01999 0.01189 0.02118
75 5PY -0.00892 -0.00334 0.02029 0.01136 0.02011
76 5PZ -0.00334 -0.00892 0.00030 0.02325 -0.02011
77 6PX 0.34461 -0.34461 0.18384 -0.10936 0.19066
78 6PY 0.34461 -0.44337 -0.18663 -0.10454 -0.08270
79 6PZ -0.44337 0.34461 -0.00278 -0.21389 0.08270
80 7PX 2.82255 -2.82255 3.54167 -2.10669 -2.21843
81 7PY 2.82255 -4.91867 -3.59528 -2.01383 -0.29083
82 7PZ -4.91867 2.82255 -0.05361 -4.12052 0.29083
83 8D 0 0.00524 0.00262 0.00007 0.00566 -0.00777
84 8D+1 -0.01598 0.01366 -0.00059 -0.00033 -0.00880
85 8D-1 -0.01598 0.01598 0.00058 -0.00034 0.01058
86 8D+2 0.00000 0.00453 0.00566 -0.00007 0.01347
87 8D-2 0.01366 -0.01598 -0.00001 -0.00067 0.00880
88 9D 0 0.08741 0.04371 0.00225 0.17261 0.06242
89 9D+1 -0.15896 0.09677 -0.18086 -0.10131 0.04778
90 9D-1 -0.15896 0.15896 0.17817 -0.10598 0.06613
91 9D+2 0.00000 0.07570 0.17261 -0.00225 -0.10811
92 9D-2 0.09677 -0.15896 -0.00270 -0.20729 -0.04778
93 4 H 1S -0.01563 -0.01563 0.00000 0.00000 -0.05469
94 2S -1.53427 -1.53427 0.00000 0.00000 -1.83374
95 3S -20.06591 -20.06591 0.00000 0.00000 2.11317
96 4S -1.67932 -1.67932 0.00000 0.00000 -1.08326
97 5PX -0.00892 -0.00892 0.01999 -0.01189 0.02118
98 5PY 0.00892 -0.00334 0.02029 0.01136 -0.02011
99 5PZ -0.00334 0.00892 -0.00030 -0.02325 -0.02011
100 6PX 0.34461 0.34461 -0.18384 0.10936 0.19066
101 6PY -0.34461 -0.44337 -0.18663 -0.10454 0.08270
102 6PZ -0.44337 -0.34461 0.00278 0.21389 0.08270
103 7PX 2.82255 2.82255 -3.54167 2.10669 -2.21843
104 7PY -2.82255 -4.91867 -3.59528 -2.01383 0.29083
105 7PZ -4.91867 -2.82255 0.05361 4.12052 0.29083
106 8D 0 -0.00524 0.00262 0.00007 0.00566 0.00777
107 8D+1 0.01598 0.01366 -0.00059 -0.00033 0.00880
108 8D-1 -0.01598 -0.01598 -0.00058 0.00034 0.01058
109 8D+2 0.00000 0.00453 0.00566 -0.00007 -0.01347
110 8D-2 0.01366 0.01598 0.00001 0.00067 0.00880
111 9D 0 -0.08741 0.04371 0.00225 0.17261 -0.06242
112 9D+1 0.15896 0.09677 -0.18086 -0.10131 -0.04778
113 9D-1 -0.15896 -0.15896 -0.17817 0.10598 0.06613
114 9D+2 0.00000 0.07570 0.17261 -0.00225 0.10811
115 9D-2 0.09677 0.15896 0.00270 0.20729 -0.04778
116 5 H 1S -0.01563 0.01563 0.00000 0.00000 0.05469
117 2S -1.53427 1.53427 0.00000 0.00000 1.83374
118 3S -20.06591 20.06591 0.00000 0.00000 -2.11317
119 4S -1.67932 1.67932 0.00000 0.00000 1.08326
120 5PX 0.00892 -0.00892 -0.01999 0.01189 0.02118
121 5PY -0.00892 -0.00334 -0.02029 -0.01136 -0.02011
122 5PZ -0.00334 -0.00892 -0.00030 -0.02325 0.02011
123 6PX -0.34461 0.34461 0.18384 -0.10936 0.19066
124 6PY 0.34461 -0.44337 0.18663 0.10454 0.08270
125 6PZ -0.44337 0.34461 0.00278 0.21389 -0.08270
126 7PX -2.82255 2.82255 3.54167 -2.10669 -2.21843
127 7PY 2.82255 -4.91867 3.59528 2.01383 0.29083
128 7PZ -4.91867 2.82255 0.05361 4.12052 -0.29083
129 8D 0 -0.00524 -0.00262 0.00007 0.00566 -0.00777
130 8D+1 -0.01598 0.01366 0.00059 0.00033 0.00880
131 8D-1 0.01598 -0.01598 0.00058 -0.00034 0.01058
132 8D+2 0.00000 -0.00453 0.00566 -0.00007 0.01347
133 8D-2 0.01366 -0.01598 0.00001 0.00067 -0.00880
134 9D 0 -0.08741 -0.04371 0.00225 0.17261 0.06242
135 9D+1 -0.15896 0.09677 0.18086 0.10131 -0.04778
136 9D-1 0.15896 -0.15896 0.17817 -0.10598 0.06613
137 9D+2 0.00000 -0.07570 0.17261 -0.00225 -0.10811
138 9D-2 0.09677 -0.15896 0.00270 0.20729 0.04778
36 37 38 39 40
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
Eigenvalues -- 0.67705 0.67705 0.79431 0.83118 0.83118
1 1 C 1S 0.00000 0.00000 0.08764 0.00000 0.00000
2 2S 0.00000 0.00000 -0.49322 0.00000 0.00000
3 3S 0.00000 0.00000 -0.56746 0.00000 0.00000
4 4S 0.00000 0.00000 22.34866 0.00000 0.00000
5 5S 0.00000 0.00000 8.20338 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.26433 0.00000
7 6PY 0.00841 0.00000 0.00000 0.00000 -0.26433
8 6PZ 0.00000 0.00841 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.23189 0.00000
10 7PY 0.31404 0.00000 0.00000 0.00000 -0.23189
11 7PZ 0.00000 0.31404 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 16.45369 0.00000
13 8PY 4.64147 0.00000 0.00000 0.00000 16.45369
14 8PZ 0.00000 4.64147 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 2.91085 0.00000
16 9PY 1.92783 0.00000 0.00000 0.00000 2.91085
17 9PZ 0.00000 1.92783 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 -0.05113 0.00000 0.00000 0.00000 0.00276
20 10D-1 0.00000 0.00000 0.00000 0.00276 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.05113 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.63621 0.00000 0.00000 0.00000 0.08545
25 11D-1 0.00000 0.00000 0.00000 0.08545 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.63621 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.47610 0.00000 0.00000 0.00000 2.93136
30 12D-1 0.00000 0.00000 0.00000 2.93136 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.47610 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.01653 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.01216 0.00000
35 13F-1 0.01012 0.00000 0.00000 0.00000 0.01216
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.13680 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.01570 0.00000
39 13F-3 0.01307 0.00000 0.00000 0.00000 0.01570
40 14F 0 0.00000 -0.55117 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.18187 0.00000
42 14F-1 0.33752 0.00000 0.00000 0.00000 -0.18187
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 1.12497 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.23479 0.00000
46 14F-3 0.43574 0.00000 0.00000 0.00000 -0.23479
47 2 H 1S -0.05469 -0.05469 0.12556 0.03372 0.03372
48 2S -1.83374 -1.83374 -2.49554 -0.47371 -0.47371
49 3S 2.11317 2.11317 -6.10703 -13.30958 -13.30958
50 4S -1.08326 -1.08326 -0.53265 -1.71156 -1.71156
51 5PX 0.02011 0.02011 0.00682 0.03374 -0.01036
52 5PY 0.02118 0.02011 0.00682 -0.01036 0.03374
53 5PZ 0.02011 0.02118 0.00682 -0.01036 -0.01036
54 6PX -0.08270 -0.08270 0.64050 -0.20490 0.28807
55 6PY 0.19066 -0.08270 0.64050 0.28807 -0.20490
56 6PZ -0.08270 0.19066 0.64050 0.28807 0.28807
57 7PX -0.29083 -0.29083 0.30804 0.86861 1.71983
58 7PY -2.21843 -0.29083 0.30804 1.71983 0.86861
59 7PZ -0.29083 -2.21843 0.30804 1.71983 1.71983
60 8D 0 0.00777 -0.01555 0.00000 0.00068 0.00068
61 8D+1 0.01058 -0.00880 -0.03914 -0.01120 -0.01167
62 8D-1 -0.00880 -0.00880 -0.03914 -0.01167 -0.01120
63 8D+2 0.01347 0.00000 0.00000 -0.00118 0.00118
64 8D-2 -0.00880 0.01058 -0.03914 -0.01120 -0.01120
65 9D 0 -0.06242 0.12484 0.00000 -0.12671 -0.12671
66 9D+1 0.06613 0.04778 0.17145 0.37172 -0.14661
67 9D-1 0.04778 0.04778 0.17145 -0.14661 0.37172
68 9D+2 -0.10811 0.00000 0.00000 0.21947 -0.21947
69 9D-2 0.04778 0.06613 0.17145 0.37172 0.37172
70 3 H 1S 0.05469 -0.05469 0.12556 -0.03372 -0.03372
71 2S 1.83374 -1.83374 -2.49554 0.47371 0.47371
72 3S -2.11317 2.11317 -6.10703 13.30958 13.30958
73 4S 1.08326 -1.08326 -0.53265 1.71156 1.71156
74 5PX 0.02011 -0.02011 -0.00682 0.03374 -0.01036
75 5PY 0.02118 -0.02011 -0.00682 -0.01036 0.03374
76 5PZ -0.02011 0.02118 0.00682 0.01036 0.01036
77 6PX -0.08270 0.08270 -0.64050 -0.20490 0.28807
78 6PY 0.19066 0.08270 -0.64050 0.28807 -0.20490
79 6PZ 0.08270 0.19066 0.64050 -0.28807 -0.28807
80 7PX -0.29083 0.29083 -0.30804 0.86861 1.71983
81 7PY -2.21843 0.29083 -0.30804 1.71983 0.86861
82 7PZ 0.29083 -2.21843 0.30804 -1.71983 -1.71983
83 8D 0 -0.00777 -0.01555 0.00000 -0.00068 -0.00068
84 8D+1 0.01058 0.00880 0.03914 -0.01120 -0.01167
85 8D-1 -0.00880 0.00880 0.03914 -0.01167 -0.01120
86 8D+2 -0.01347 0.00000 0.00000 0.00118 -0.00118
87 8D-2 0.00880 0.01058 -0.03914 0.01120 0.01120
88 9D 0 0.06242 0.12484 0.00000 0.12671 0.12671
89 9D+1 0.06613 -0.04778 -0.17145 0.37172 -0.14661
90 9D-1 0.04778 -0.04778 -0.17145 -0.14661 0.37172
91 9D+2 0.10811 0.00000 0.00000 -0.21947 0.21947
92 9D-2 -0.04778 0.06613 0.17145 -0.37172 -0.37172
93 4 H 1S 0.05469 0.05469 0.12556 0.03372 -0.03372
94 2S 1.83374 1.83374 -2.49554 -0.47371 0.47371
95 3S -2.11317 -2.11317 -6.10703 -13.30958 13.30958
96 4S 1.08326 1.08326 -0.53265 -1.71156 1.71156
97 5PX -0.02011 -0.02011 0.00682 0.03374 0.01036
98 5PY 0.02118 0.02011 -0.00682 0.01036 0.03374
99 5PZ 0.02011 0.02118 -0.00682 0.01036 -0.01036
100 6PX 0.08270 0.08270 0.64050 -0.20490 -0.28807
101 6PY 0.19066 -0.08270 -0.64050 -0.28807 -0.20490
102 6PZ -0.08270 0.19066 -0.64050 -0.28807 0.28807
103 7PX 0.29083 0.29083 0.30804 0.86861 -1.71983
104 7PY -2.21843 -0.29083 -0.30804 -1.71983 0.86861
105 7PZ -0.29083 -2.21843 -0.30804 -1.71983 1.71983
106 8D 0 -0.00777 0.01555 0.00000 0.00068 -0.00068
107 8D+1 0.01058 -0.00880 0.03914 0.01120 -0.01167
108 8D-1 0.00880 0.00880 -0.03914 -0.01167 0.01120
109 8D+2 -0.01347 0.00000 0.00000 -0.00118 -0.00118
110 8D-2 -0.00880 0.01058 0.03914 0.01120 -0.01120
111 9D 0 0.06242 -0.12484 0.00000 -0.12671 0.12671
112 9D+1 0.06613 0.04778 -0.17145 -0.37172 -0.14661
113 9D-1 -0.04778 -0.04778 0.17145 -0.14661 -0.37172
114 9D+2 0.10811 0.00000 0.00000 0.21947 0.21947
115 9D-2 0.04778 0.06613 -0.17145 -0.37172 0.37172
116 5 H 1S -0.05469 0.05469 0.12556 -0.03372 0.03372
117 2S -1.83374 1.83374 -2.49554 0.47371 -0.47371
118 3S 2.11317 -2.11317 -6.10703 13.30958 -13.30958
119 4S -1.08326 1.08326 -0.53265 1.71156 -1.71156
120 5PX -0.02011 0.02011 -0.00682 0.03374 0.01036
121 5PY 0.02118 -0.02011 0.00682 0.01036 0.03374
122 5PZ -0.02011 0.02118 -0.00682 -0.01036 0.01036
123 6PX 0.08270 -0.08270 -0.64050 -0.20490 -0.28807
124 6PY 0.19066 0.08270 0.64050 -0.28807 -0.20490
125 6PZ 0.08270 0.19066 -0.64050 0.28807 -0.28807
126 7PX 0.29083 -0.29083 -0.30804 0.86861 -1.71983
127 7PY -2.21843 0.29083 0.30804 -1.71983 0.86861
128 7PZ 0.29083 -2.21843 -0.30804 1.71983 -1.71983
129 8D 0 0.00777 0.01555 0.00000 -0.00068 0.00068
130 8D+1 0.01058 0.00880 -0.03914 0.01120 -0.01167
131 8D-1 0.00880 -0.00880 0.03914 -0.01167 0.01120
132 8D+2 0.01347 0.00000 0.00000 0.00118 0.00118
133 8D-2 0.00880 0.01058 0.03914 -0.01120 0.01120
134 9D 0 -0.06242 -0.12484 0.00000 0.12671 -0.12671
135 9D+1 0.06613 -0.04778 0.17145 -0.37172 -0.14661
136 9D-1 -0.04778 0.04778 -0.17145 -0.14661 -0.37172
137 9D+2 -0.10811 0.00000 0.00000 -0.21947 -0.21947
138 9D-2 -0.04778 0.06613 -0.17145 0.37172 -0.37172
41 42 43 44 45
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
Eigenvalues -- 0.83118 0.89238 0.89238 0.89238 0.96825
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.26433 0.00000 0.00000 0.00000 -0.15994
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.23189 0.00000 0.00000 0.00000 1.26924
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 16.45369 0.00000 0.00000 0.00000 5.89904
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 2.91085 0.00000 0.00000 0.00000 0.48946
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00276 0.00000 0.00000 0.00000 0.07345
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.08545 0.00000 0.00000 0.00000 0.70680
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 2.93136 0.00000 0.00000 0.00000 -2.35539
33 13F 0 -0.01986 0.00000 0.00000 0.00000 0.00725
34 13F+1 0.00000 0.00000 0.00126 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00126 0.00000
36 13F+2 0.00000 -0.00160 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00098 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 -0.00098 0.00000
40 14F 0 0.29699 0.00000 0.00000 0.00000 -0.72566
41 14F+1 0.00000 0.00000 0.85999 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.85999 0.00000
43 14F+2 0.00000 -1.08781 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.66614 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 -0.66614 0.00000
47 2 H 1S 0.03372 0.00000 0.00000 0.00000 0.04472
48 2S -0.47371 0.00000 0.00000 0.00000 -1.07605
49 3S -13.30958 0.00000 0.00000 0.00000 -4.94456
50 4S -1.71156 0.00000 0.00000 0.00000 -0.61123
51 5PX -0.01036 -0.03095 0.00000 -0.03095 -0.00608
52 5PY -0.01036 0.03095 -0.03095 0.00000 -0.00608
53 5PZ 0.03374 0.00000 0.03095 0.03095 -0.01028
54 6PX 0.28807 0.39883 0.00000 0.39883 0.32508
55 6PY 0.28807 -0.39883 0.39883 0.00000 0.32508
56 6PZ -0.20490 0.00000 -0.39883 -0.39883 0.44107
57 7PX 1.71983 1.27792 0.00000 1.27792 1.94868
58 7PY 1.71983 -1.27792 1.27792 0.00000 1.94868
59 7PZ 0.86861 0.00000 -1.27792 -1.27792 0.74089
60 8D 0 -0.00137 0.00000 -0.00388 -0.00388 -0.01202
61 8D+1 -0.01120 0.01118 -0.01118 0.00000 -0.00587
62 8D-1 -0.01120 -0.01118 0.00000 -0.01118 -0.00587
63 8D+2 0.00000 0.00448 -0.00224 0.00224 0.00000
64 8D-2 -0.01167 0.00000 0.01118 0.01118 -0.02330
65 9D 0 0.25343 0.00000 0.74717 0.74717 0.50758
66 9D+1 0.37172 -0.41506 0.41506 0.00000 -0.56472
67 9D-1 0.37172 0.41506 0.00000 0.41506 -0.56472
68 9D+2 0.00000 -0.86276 0.43138 -0.43138 0.00000
69 9D-2 -0.14661 0.00000 -0.41506 -0.41506 0.05857
70 3 H 1S 0.03372 0.00000 0.00000 0.00000 0.04472
71 2S -0.47371 0.00000 0.00000 0.00000 -1.07605
72 3S -13.30958 0.00000 0.00000 0.00000 -4.94456
73 4S -1.71156 0.00000 0.00000 0.00000 -0.61123
74 5PX 0.01036 0.03095 0.00000 -0.03095 0.00608
75 5PY 0.01036 -0.03095 -0.03095 0.00000 0.00608
76 5PZ 0.03374 0.00000 -0.03095 -0.03095 -0.01028
77 6PX -0.28807 -0.39883 0.00000 0.39883 -0.32508
78 6PY -0.28807 0.39883 0.39883 0.00000 -0.32508
79 6PZ -0.20490 0.00000 0.39883 0.39883 0.44107
80 7PX -1.71983 -1.27792 0.00000 1.27792 -1.94868
81 7PY -1.71983 1.27792 1.27792 0.00000 -1.94868
82 7PZ 0.86861 0.00000 1.27792 1.27792 0.74089
83 8D 0 -0.00137 0.00000 0.00388 0.00388 -0.01202
84 8D+1 0.01120 -0.01118 -0.01118 0.00000 0.00587
85 8D-1 0.01120 0.01118 0.00000 -0.01118 0.00587
86 8D+2 0.00000 0.00448 0.00224 -0.00224 0.00000
87 8D-2 -0.01167 0.00000 -0.01118 -0.01118 -0.02330
88 9D 0 0.25343 0.00000 -0.74717 -0.74717 0.50758
89 9D+1 -0.37172 0.41506 0.41506 0.00000 0.56472
90 9D-1 -0.37172 -0.41506 0.00000 0.41506 0.56472
91 9D+2 0.00000 -0.86276 -0.43138 0.43138 0.00000
92 9D-2 -0.14661 0.00000 0.41506 0.41506 0.05857
93 4 H 1S -0.03372 0.00000 0.00000 0.00000 -0.04472
94 2S 0.47371 0.00000 0.00000 0.00000 1.07605
95 3S 13.30958 0.00000 0.00000 0.00000 4.94456
96 4S 1.71156 0.00000 0.00000 0.00000 0.61123
97 5PX 0.01036 0.03095 0.00000 0.03095 0.00608
98 5PY -0.01036 0.03095 0.03095 0.00000 -0.00608
99 5PZ 0.03374 0.00000 -0.03095 0.03095 -0.01028
100 6PX -0.28807 -0.39883 0.00000 -0.39883 -0.32508
101 6PY 0.28807 -0.39883 -0.39883 0.00000 0.32508
102 6PZ -0.20490 0.00000 0.39883 -0.39883 0.44107
103 7PX -1.71983 -1.27792 0.00000 -1.27792 -1.94868
104 7PY 1.71983 -1.27792 -1.27792 0.00000 1.94868
105 7PZ 0.86861 0.00000 1.27792 -1.27792 0.74089
106 8D 0 0.00137 0.00000 -0.00388 0.00388 0.01202
107 8D+1 -0.01120 0.01118 0.01118 0.00000 -0.00587
108 8D-1 0.01120 0.01118 0.00000 0.01118 0.00587
109 8D+2 0.00000 -0.00448 -0.00224 -0.00224 0.00000
110 8D-2 -0.01167 0.00000 -0.01118 0.01118 -0.02330
111 9D 0 -0.25343 0.00000 0.74717 -0.74717 -0.50758
112 9D+1 0.37172 -0.41506 -0.41506 0.00000 -0.56472
113 9D-1 -0.37172 -0.41506 0.00000 -0.41506 0.56472
114 9D+2 0.00000 0.86276 0.43138 0.43138 0.00000
115 9D-2 -0.14661 0.00000 0.41506 -0.41506 0.05857
116 5 H 1S -0.03372 0.00000 0.00000 0.00000 -0.04472
117 2S 0.47371 0.00000 0.00000 0.00000 1.07605
118 3S 13.30958 0.00000 0.00000 0.00000 4.94456
119 4S 1.71156 0.00000 0.00000 0.00000 0.61123
120 5PX -0.01036 -0.03095 0.00000 0.03095 -0.00608
121 5PY 0.01036 -0.03095 0.03095 0.00000 0.00608
122 5PZ 0.03374 0.00000 0.03095 -0.03095 -0.01028
123 6PX 0.28807 0.39883 0.00000 -0.39883 0.32508
124 6PY -0.28807 0.39883 -0.39883 0.00000 -0.32508
125 6PZ -0.20490 0.00000 -0.39883 0.39883 0.44107
126 7PX 1.71983 1.27792 0.00000 -1.27792 1.94868
127 7PY -1.71983 1.27792 -1.27792 0.00000 -1.94868
128 7PZ 0.86861 0.00000 -1.27792 1.27792 0.74089
129 8D 0 0.00137 0.00000 0.00388 -0.00388 0.01202
130 8D+1 0.01120 -0.01118 0.01118 0.00000 0.00587
131 8D-1 -0.01120 -0.01118 0.00000 0.01118 -0.00587
132 8D+2 0.00000 -0.00448 0.00224 0.00224 0.00000
133 8D-2 -0.01167 0.00000 0.01118 -0.01118 -0.02330
134 9D 0 -0.25343 0.00000 -0.74717 0.74717 -0.50758
135 9D+1 -0.37172 0.41506 -0.41506 0.00000 0.56472
136 9D-1 0.37172 0.41506 0.00000 -0.41506 -0.56472
137 9D+2 0.00000 0.86276 -0.43138 -0.43138 0.00000
138 9D-2 -0.14661 0.00000 -0.41506 0.41506 0.05857
46 47 48 49 50
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.96825 0.96825 0.97098 0.97098 0.97967
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.12372
2 2S 0.00000 0.00000 0.00000 0.00000 -0.17301
3 3S 0.00000 0.00000 0.00000 0.00000 -0.22708
4 4S 0.00000 0.00000 0.00000 0.00000 33.81196
5 5S 0.00000 0.00000 0.00000 0.00000 5.55950
6 6PX 0.00000 -0.15994 0.00000 0.00000 0.00000
7 6PY -0.15994 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 1.26924 0.00000 0.00000 0.00000
10 7PY 1.26924 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 5.89904 0.00000 0.00000 0.00000
13 8PY 5.89904 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.48946 0.00000 0.00000 0.00000
16 9PY 0.48946 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00080 0.06852 0.00000
19 10D+1 0.07345 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.07345 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.06852 0.00080 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.02184 -1.86387 0.00000
24 11D+1 0.70680 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.70680 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -1.86387 -0.02184 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.04478 3.82195 0.00000
29 12D+1 -2.35539 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 -2.35539 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 3.82195 0.04478 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.00444 0.00000 0.00000 0.00000
35 13F-1 -0.00444 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.09488
38 13F+3 0.00000 0.00573 0.00000 0.00000 0.00000
39 13F-3 -0.00573 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.44437 0.00000 0.00000 0.00000
42 14F-1 0.44437 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.80419
45 14F+3 0.00000 -0.57368 0.00000 0.00000 0.00000
46 14F-3 0.57368 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.04472 0.04472 0.00000 0.00000 0.04068
48 2S -1.07605 -1.07605 0.00000 0.00000 -2.95244
49 3S -4.94456 -4.94456 0.00000 0.00000 -7.34511
50 4S -0.61123 -0.61123 0.00000 0.00000 -0.44158
51 5PX -0.00608 -0.01028 0.00686 -0.00386 -0.00024
52 5PY -0.01028 -0.00608 -0.00677 -0.00402 -0.00024
53 5PZ -0.00608 -0.00608 -0.00009 0.00787 -0.00024
54 6PX 0.32508 0.44107 0.06495 -0.03649 0.52747
55 6PY 0.44107 0.32508 -0.06408 -0.03801 0.52747
56 6PZ 0.32508 0.32508 -0.00087 0.07450 0.52747
57 7PX 1.94868 0.74089 -0.97336 0.54686 1.44960
58 7PY 0.74089 1.94868 0.96028 0.56952 1.44960
59 7PZ 1.94868 1.94868 0.01308 -1.11638 1.44960
60 8D 0 0.00601 0.00601 0.00009 -0.00768 0.00000
61 8D+1 -0.02330 -0.00587 -0.01103 -0.00654 -0.01839
62 8D-1 -0.00587 -0.02330 0.01118 -0.00628 -0.01839
63 8D+2 0.01041 -0.01041 -0.00768 -0.00009 0.00000
64 8D-2 -0.00587 -0.00587 -0.00015 0.01282 -0.01839
65 9D 0 -0.25379 -0.25379 0.00756 -0.64490 0.00000
66 9D+1 0.05857 -0.56472 -0.32731 -0.19412 -0.23612
67 9D-1 -0.56472 0.05857 0.33177 -0.18640 -0.23612
68 9D+2 -0.43957 0.43957 -0.64490 -0.00756 0.00000
69 9D-2 -0.56472 -0.56472 -0.00446 0.38052 -0.23612
70 3 H 1S -0.04472 -0.04472 0.00000 0.00000 0.04068
71 2S 1.07605 1.07605 0.00000 0.00000 -2.95244
72 3S 4.94456 4.94456 0.00000 0.00000 -7.34511
73 4S 0.61123 0.61123 0.00000 0.00000 -0.44158
74 5PX -0.00608 -0.01028 -0.00686 0.00386 0.00024
75 5PY -0.01028 -0.00608 0.00677 0.00402 0.00024
76 5PZ 0.00608 0.00608 -0.00009 0.00787 -0.00024
77 6PX 0.32508 0.44107 -0.06495 0.03649 -0.52747
78 6PY 0.44107 0.32508 0.06408 0.03801 -0.52747
79 6PZ -0.32508 -0.32508 -0.00087 0.07450 0.52747
80 7PX 1.94868 0.74089 0.97336 -0.54686 -1.44960
81 7PY 0.74089 1.94868 -0.96028 -0.56952 -1.44960
82 7PZ -1.94868 -1.94868 0.01308 -1.11638 1.44960
83 8D 0 -0.00601 -0.00601 0.00009 -0.00768 0.00000
84 8D+1 -0.02330 -0.00587 0.01103 0.00654 0.01839
85 8D-1 -0.00587 -0.02330 -0.01118 0.00628 0.01839
86 8D+2 -0.01041 0.01041 -0.00768 -0.00009 0.00000
87 8D-2 0.00587 0.00587 -0.00015 0.01282 -0.01839
88 9D 0 0.25379 0.25379 0.00756 -0.64490 0.00000
89 9D+1 0.05857 -0.56472 0.32731 0.19412 0.23612
90 9D-1 -0.56472 0.05857 -0.33177 0.18640 0.23612
91 9D+2 0.43957 -0.43957 -0.64490 -0.00756 0.00000
92 9D-2 0.56472 0.56472 -0.00446 0.38052 -0.23612
93 4 H 1S -0.04472 0.04472 0.00000 0.00000 0.04068
94 2S 1.07605 -1.07605 0.00000 0.00000 -2.95244
95 3S 4.94456 -4.94456 0.00000 0.00000 -7.34511
96 4S 0.61123 -0.61123 0.00000 0.00000 -0.44158
97 5PX 0.00608 -0.01028 0.00686 -0.00386 -0.00024
98 5PY -0.01028 0.00608 0.00677 0.00402 0.00024
99 5PZ -0.00608 0.00608 0.00009 -0.00787 0.00024
100 6PX -0.32508 0.44107 0.06495 -0.03649 0.52747
101 6PY 0.44107 -0.32508 0.06408 0.03801 -0.52747
102 6PZ 0.32508 -0.32508 0.00087 -0.07450 -0.52747
103 7PX -1.94868 0.74089 -0.97336 0.54686 1.44960
104 7PY 0.74089 -1.94868 -0.96028 -0.56952 -1.44960
105 7PZ 1.94868 -1.94868 -0.01308 1.11638 -1.44960
106 8D 0 -0.00601 0.00601 0.00009 -0.00768 0.00000
107 8D+1 -0.02330 0.00587 0.01103 0.00654 0.01839
108 8D-1 0.00587 -0.02330 0.01118 -0.00628 -0.01839
109 8D+2 -0.01041 -0.01041 -0.00768 -0.00009 0.00000
110 8D-2 -0.00587 0.00587 0.00015 -0.01282 0.01839
111 9D 0 0.25379 -0.25379 0.00756 -0.64490 0.00000
112 9D+1 0.05857 0.56472 0.32731 0.19412 0.23612
113 9D-1 0.56472 0.05857 0.33177 -0.18640 -0.23612
114 9D+2 0.43957 0.43957 -0.64490 -0.00756 0.00000
115 9D-2 -0.56472 0.56472 0.00446 -0.38052 0.23612
116 5 H 1S 0.04472 -0.04472 0.00000 0.00000 0.04068
117 2S -1.07605 1.07605 0.00000 0.00000 -2.95244
118 3S -4.94456 4.94456 0.00000 0.00000 -7.34511
119 4S -0.61123 0.61123 0.00000 0.00000 -0.44158
120 5PX 0.00608 -0.01028 -0.00686 0.00386 0.00024
121 5PY -0.01028 0.00608 -0.00677 -0.00402 -0.00024
122 5PZ 0.00608 -0.00608 0.00009 -0.00787 0.00024
123 6PX -0.32508 0.44107 -0.06495 0.03649 -0.52747
124 6PY 0.44107 -0.32508 -0.06408 -0.03801 0.52747
125 6PZ -0.32508 0.32508 0.00087 -0.07450 -0.52747
126 7PX -1.94868 0.74089 0.97336 -0.54686 -1.44960
127 7PY 0.74089 -1.94868 0.96028 0.56952 1.44960
128 7PZ -1.94868 1.94868 -0.01308 1.11638 -1.44960
129 8D 0 0.00601 -0.00601 0.00009 -0.00768 0.00000
130 8D+1 -0.02330 0.00587 -0.01103 -0.00654 -0.01839
131 8D-1 0.00587 -0.02330 -0.01118 0.00628 0.01839
132 8D+2 0.01041 0.01041 -0.00768 -0.00009 0.00000
133 8D-2 0.00587 -0.00587 0.00015 -0.01282 0.01839
134 9D 0 -0.25379 0.25379 0.00756 -0.64490 0.00000
135 9D+1 0.05857 0.56472 -0.32731 -0.19412 -0.23612
136 9D-1 0.56472 0.05857 -0.33177 0.18640 0.23612
137 9D+2 -0.43957 -0.43957 -0.64490 -0.00756 0.00000
138 9D-2 0.56472 -0.56472 0.00446 -0.38052 0.23612
51 52 53 54 55
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
Eigenvalues -- 1.06985 1.06985 1.06985 1.08539 1.08539
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.22602 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.22602 0.00000 0.00000
8 6PZ 0.22602 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -2.47434 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -2.47434 0.00000 0.00000
11 7PZ -2.47434 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -9.05917 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -9.05917 0.00000 0.00000
14 8PZ -9.05917 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.12076 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.12076 0.00000 0.00000
17 9PZ 0.12076 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.01148 0.00000 0.00000
20 10D-1 0.00000 -0.01148 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 -0.01148 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -4.23486 0.00000 0.00000
25 11D-1 0.00000 -4.23486 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 -4.23486 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 -4.62331 0.00000 0.00000
30 12D-1 0.00000 -4.62331 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 -4.62331 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.13207 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.08088 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 -0.08088 0.00962 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.01217
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.10441 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 -0.10441 -0.00745 0.00000
40 14F 0 1.17491 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 -0.71948 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 -0.71948 0.43783 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.55381
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.92885 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.92885 -0.33914 0.00000
47 2 H 1S -0.05256 -0.05256 -0.05256 0.00000 0.00000
48 2S 4.14851 4.14851 4.14851 0.00000 0.00000
49 3S 14.80475 14.80475 14.80475 0.00000 0.00000
50 4S 0.32553 0.32553 0.32553 0.00000 0.00000
51 5PX -0.01720 0.00904 -0.01720 -0.00850 0.00850
52 5PY -0.01720 -0.01720 0.00904 0.00000 -0.00850
53 5PZ 0.00904 -0.01720 -0.01720 0.00850 0.00000
54 6PX -0.78338 -1.49317 -0.78338 0.24079 -0.24079
55 6PY -0.78338 -0.78338 -1.49317 0.00000 0.24079
56 6PZ -1.49317 -0.78338 -0.78338 -0.24079 0.00000
57 7PX -1.45039 -4.33761 -1.45039 -0.16036 0.16036
58 7PY -1.45039 -1.45039 -4.33761 0.00000 -0.16036
59 7PZ -4.33761 -1.45039 -1.45039 0.16036 0.00000
60 8D 0 0.00724 -0.00362 -0.00362 -0.01557 0.00000
61 8D+1 0.04237 0.04237 0.02544 0.00000 0.02489
62 8D-1 0.04237 0.02544 0.04237 0.02489 -0.02489
63 8D+2 0.00000 0.00627 -0.00627 0.00899 -0.01798
64 8D-2 0.02544 0.04237 0.04237 -0.02489 0.00000
65 9D 0 0.85785 -0.42892 -0.42892 0.58459 0.00000
66 9D+1 0.57333 0.57333 0.15899 0.00000 -0.45872
67 9D-1 0.57333 0.15899 0.57333 -0.45872 0.45872
68 9D+2 0.00000 0.74292 -0.74292 -0.33751 0.67503
69 9D-2 0.15899 0.57333 0.57333 0.45872 0.00000
70 3 H 1S -0.05256 0.05256 0.05256 0.00000 0.00000
71 2S 4.14851 -4.14851 -4.14851 0.00000 0.00000
72 3S 14.80475 -14.80475 -14.80475 0.00000 0.00000
73 4S 0.32553 -0.32553 -0.32553 0.00000 0.00000
74 5PX 0.01720 0.00904 -0.01720 -0.00850 -0.00850
75 5PY 0.01720 -0.01720 0.00904 0.00000 0.00850
76 5PZ 0.00904 0.01720 0.01720 -0.00850 0.00000
77 6PX 0.78338 -1.49317 -0.78338 0.24079 0.24079
78 6PY 0.78338 -0.78338 -1.49317 0.00000 -0.24079
79 6PZ -1.49317 0.78338 0.78338 0.24079 0.00000
80 7PX 1.45039 -4.33761 -1.45039 -0.16036 -0.16036
81 7PY 1.45039 -1.45039 -4.33761 0.00000 0.16036
82 7PZ -4.33761 1.45039 1.45039 -0.16036 0.00000
83 8D 0 0.00724 0.00362 0.00362 0.01557 0.00000
84 8D+1 -0.04237 0.04237 0.02544 0.00000 -0.02489
85 8D-1 -0.04237 0.02544 0.04237 0.02489 0.02489
86 8D+2 0.00000 -0.00627 0.00627 -0.00899 -0.01798
87 8D-2 0.02544 -0.04237 -0.04237 0.02489 0.00000
88 9D 0 0.85785 0.42892 0.42892 -0.58459 0.00000
89 9D+1 -0.57333 0.57333 0.15899 0.00000 0.45872
90 9D-1 -0.57333 0.15899 0.57333 -0.45872 -0.45872
91 9D+2 0.00000 -0.74292 0.74292 0.33751 0.67503
92 9D-2 0.15899 -0.57333 -0.57333 -0.45872 0.00000
93 4 H 1S 0.05256 -0.05256 0.05256 0.00000 0.00000
94 2S -4.14851 4.14851 -4.14851 0.00000 0.00000
95 3S -14.80475 14.80475 -14.80475 0.00000 0.00000
96 4S -0.32553 0.32553 -0.32553 0.00000 0.00000
97 5PX 0.01720 0.00904 0.01720 0.00850 -0.00850
98 5PY -0.01720 0.01720 0.00904 0.00000 -0.00850
99 5PZ 0.00904 0.01720 -0.01720 0.00850 0.00000
100 6PX 0.78338 -1.49317 0.78338 -0.24079 0.24079
101 6PY -0.78338 0.78338 -1.49317 0.00000 0.24079
102 6PZ -1.49317 0.78338 -0.78338 -0.24079 0.00000
103 7PX 1.45039 -4.33761 1.45039 0.16036 -0.16036
104 7PY -1.45039 1.45039 -4.33761 0.00000 -0.16036
105 7PZ -4.33761 1.45039 -1.45039 0.16036 0.00000
106 8D 0 -0.00724 -0.00362 0.00362 0.01557 0.00000
107 8D+1 0.04237 -0.04237 0.02544 0.00000 0.02489
108 8D-1 -0.04237 0.02544 -0.04237 -0.02489 0.02489
109 8D+2 0.00000 0.00627 0.00627 -0.00899 0.01798
110 8D-2 0.02544 -0.04237 0.04237 -0.02489 0.00000
111 9D 0 -0.85785 -0.42892 0.42892 -0.58459 0.00000
112 9D+1 0.57333 -0.57333 0.15899 0.00000 -0.45872
113 9D-1 -0.57333 0.15899 -0.57333 0.45872 -0.45872
114 9D+2 0.00000 0.74292 0.74292 0.33751 -0.67503
115 9D-2 0.15899 -0.57333 0.57333 0.45872 0.00000
116 5 H 1S 0.05256 0.05256 -0.05256 0.00000 0.00000
117 2S -4.14851 -4.14851 4.14851 0.00000 0.00000
118 3S -14.80475 -14.80475 14.80475 0.00000 0.00000
119 4S -0.32553 -0.32553 0.32553 0.00000 0.00000
120 5PX -0.01720 0.00904 0.01720 0.00850 0.00850
121 5PY 0.01720 0.01720 0.00904 0.00000 0.00850
122 5PZ 0.00904 -0.01720 0.01720 -0.00850 0.00000
123 6PX -0.78338 -1.49317 0.78338 -0.24079 -0.24079
124 6PY 0.78338 0.78338 -1.49317 0.00000 -0.24079
125 6PZ -1.49317 -0.78338 0.78338 0.24079 0.00000
126 7PX -1.45039 -4.33761 1.45039 0.16036 0.16036
127 7PY 1.45039 1.45039 -4.33761 0.00000 0.16036
128 7PZ -4.33761 -1.45039 1.45039 -0.16036 0.00000
129 8D 0 -0.00724 0.00362 -0.00362 -0.01557 0.00000
130 8D+1 -0.04237 -0.04237 0.02544 0.00000 -0.02489
131 8D-1 0.04237 0.02544 -0.04237 -0.02489 -0.02489
132 8D+2 0.00000 -0.00627 -0.00627 0.00899 0.01798
133 8D-2 0.02544 0.04237 -0.04237 0.02489 0.00000
134 9D 0 -0.85785 0.42892 -0.42892 0.58459 0.00000
135 9D+1 -0.57333 -0.57333 0.15899 0.00000 0.45872
136 9D-1 0.57333 0.15899 -0.57333 0.45872 0.45872
137 9D+2 0.00000 -0.74292 -0.74292 -0.33751 -0.67503
138 9D-2 0.15899 0.57333 -0.57333 -0.45872 0.00000
56 57 58 59 60
(T1)--V (E)--V (E)--V (T2)--V (T2)--V
Eigenvalues -- 1.08539 1.11807 1.11807 1.21441 1.21441
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01540
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.01540 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.77878
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.77878 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -6.08833
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -6.08833 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.40779
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.40779 0.00000
18 10D 0 0.00000 -0.00093 -0.09070 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.08896
21 10D+2 0.00000 -0.09070 0.00093 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.08896 0.00000
23 11D 0 0.00000 0.01288 1.25105 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -1.92764
26 11D+2 0.00000 1.25105 -0.01288 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -1.92764 0.00000
28 12D 0 0.00000 0.07664 7.44595 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.46862
31 12D+2 0.00000 7.44595 -0.07664 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 -0.46862 0.00000
33 13F 0 0.00000 0.00000 0.00000 -0.01590 0.00000
34 13F+1 0.00962 0.00000 0.00000 0.00000 0.00974
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00745 0.00000 0.00000 0.00000 -0.01257
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 1.66368 0.00000
41 14F+1 0.43783 0.00000 0.00000 0.00000 -1.01879
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.33914 0.00000 0.00000 0.00000 1.31525
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.05026 0.05026
48 2S 0.00000 0.00000 0.00000 1.78843 1.78843
49 3S 0.00000 0.00000 0.00000 6.38720 6.38720
50 4S 0.00000 0.00000 0.00000 -0.31278 -0.31278
51 5PX 0.00000 0.02275 -0.01345 -0.00746 0.00031
52 5PY -0.00850 -0.02302 -0.01298 -0.00746 -0.00746
53 5PZ 0.00850 0.00027 0.02643 0.00031 -0.00746
54 6PX 0.00000 -0.54388 0.32152 -0.02087 -0.56520
55 6PY 0.24079 0.55038 0.31026 -0.02087 -0.02087
56 6PZ -0.24079 -0.00650 -0.63178 -0.56520 -0.02087
57 7PX 0.00000 -2.78626 1.64711 -0.62197 -1.51821
58 7PY -0.16036 2.81957 1.58941 -0.62197 -0.62197
59 7PZ 0.16036 -0.03331 -3.23653 -1.51821 -0.62197
60 8D 0 -0.01557 0.00026 0.02484 0.02107 -0.01053
61 8D+1 0.02489 0.00293 0.00165 0.00148 0.00148
62 8D-1 0.00000 -0.00290 0.00171 0.00148 0.01320
63 8D+2 -0.00899 0.02484 -0.00026 0.00000 0.01825
64 8D-2 -0.02489 -0.00003 -0.00337 0.01320 0.00148
65 9D 0 0.58459 0.00293 0.28450 0.19303 -0.09651
66 9D+1 -0.45872 0.61627 0.34740 0.08342 0.08342
67 9D-1 0.00000 -0.60899 0.36001 0.08342 -1.41462
68 9D+2 0.33751 0.28450 -0.00293 0.00000 0.16717
69 9D-2 0.45872 -0.00728 -0.70741 -1.41462 0.08342
70 3 H 1S 0.00000 0.00000 0.00000 0.05026 -0.05026
71 2S 0.00000 0.00000 0.00000 1.78843 -1.78843
72 3S 0.00000 0.00000 0.00000 6.38720 -6.38720
73 4S 0.00000 0.00000 0.00000 -0.31278 0.31278
74 5PX 0.00000 -0.02275 0.01345 0.00746 0.00031
75 5PY -0.00850 0.02302 0.01298 0.00746 -0.00746
76 5PZ -0.00850 0.00027 0.02643 0.00031 0.00746
77 6PX 0.00000 0.54388 -0.32152 0.02087 -0.56520
78 6PY 0.24079 -0.55038 -0.31026 0.02087 -0.02087
79 6PZ 0.24079 -0.00650 -0.63178 -0.56520 0.02087
80 7PX 0.00000 2.78626 -1.64711 0.62197 -1.51821
81 7PY -0.16036 -2.81957 -1.58941 0.62197 -0.62197
82 7PZ -0.16036 -0.03331 -3.23653 -1.51821 0.62197
83 8D 0 0.01557 0.00026 0.02484 0.02107 0.01053
84 8D+1 0.02489 -0.00293 -0.00165 -0.00148 0.00148
85 8D-1 0.00000 0.00290 -0.00171 -0.00148 0.01320
86 8D+2 0.00899 0.02484 -0.00026 0.00000 -0.01825
87 8D-2 0.02489 -0.00003 -0.00337 0.01320 -0.00148
88 9D 0 -0.58459 0.00293 0.28450 0.19303 0.09651
89 9D+1 -0.45872 -0.61627 -0.34740 -0.08342 0.08342
90 9D-1 0.00000 0.60899 -0.36001 -0.08342 -1.41462
91 9D+2 -0.33751 0.28450 -0.00293 0.00000 -0.16717
92 9D-2 -0.45872 -0.00728 -0.70741 -1.41462 -0.08342
93 4 H 1S 0.00000 0.00000 0.00000 -0.05026 0.05026
94 2S 0.00000 0.00000 0.00000 -1.78843 1.78843
95 3S 0.00000 0.00000 0.00000 -6.38720 6.38720
96 4S 0.00000 0.00000 0.00000 0.31278 -0.31278
97 5PX 0.00000 0.02275 -0.01345 0.00746 0.00031
98 5PY 0.00850 0.02302 0.01298 -0.00746 0.00746
99 5PZ -0.00850 -0.00027 -0.02643 0.00031 0.00746
100 6PX 0.00000 -0.54388 0.32152 0.02087 -0.56520
101 6PY -0.24079 -0.55038 -0.31026 -0.02087 0.02087
102 6PZ 0.24079 0.00650 0.63178 -0.56520 0.02087
103 7PX 0.00000 -2.78626 1.64711 0.62197 -1.51821
104 7PY 0.16036 -2.81957 -1.58941 -0.62197 0.62197
105 7PZ -0.16036 0.03331 3.23653 -1.51821 0.62197
106 8D 0 -0.01557 0.00026 0.02484 -0.02107 -0.01053
107 8D+1 -0.02489 -0.00293 -0.00165 0.00148 -0.00148
108 8D-1 0.00000 -0.00290 0.00171 -0.00148 0.01320
109 8D+2 -0.00899 0.02484 -0.00026 0.00000 0.01825
110 8D-2 0.02489 0.00003 0.00337 0.01320 -0.00148
111 9D 0 0.58459 0.00293 0.28450 -0.19303 -0.09651
112 9D+1 0.45872 -0.61627 -0.34740 0.08342 -0.08342
113 9D-1 0.00000 -0.60899 0.36001 -0.08342 -1.41462
114 9D+2 0.33751 0.28450 -0.00293 0.00000 0.16717
115 9D-2 -0.45872 0.00728 0.70741 -1.41462 -0.08342
116 5 H 1S 0.00000 0.00000 0.00000 -0.05026 -0.05026
117 2S 0.00000 0.00000 0.00000 -1.78843 -1.78843
118 3S 0.00000 0.00000 0.00000 -6.38720 -6.38720
119 4S 0.00000 0.00000 0.00000 0.31278 0.31278
120 5PX 0.00000 -0.02275 0.01345 -0.00746 0.00031
121 5PY 0.00850 -0.02302 -0.01298 0.00746 0.00746
122 5PZ 0.00850 -0.00027 -0.02643 0.00031 -0.00746
123 6PX 0.00000 0.54388 -0.32152 -0.02087 -0.56520
124 6PY -0.24079 0.55038 0.31026 0.02087 0.02087
125 6PZ -0.24079 0.00650 0.63178 -0.56520 -0.02087
126 7PX 0.00000 2.78626 -1.64711 -0.62197 -1.51821
127 7PY 0.16036 2.81957 1.58941 0.62197 0.62197
128 7PZ 0.16036 0.03331 3.23653 -1.51821 -0.62197
129 8D 0 0.01557 0.00026 0.02484 -0.02107 0.01053
130 8D+1 -0.02489 0.00293 0.00165 -0.00148 -0.00148
131 8D-1 0.00000 0.00290 -0.00171 0.00148 0.01320
132 8D+2 0.00899 0.02484 -0.00026 0.00000 -0.01825
133 8D-2 -0.02489 0.00003 0.00337 0.01320 0.00148
134 9D 0 -0.58459 0.00293 0.28450 -0.19303 0.09651
135 9D+1 0.45872 0.61627 0.34740 -0.08342 -0.08342
136 9D-1 0.00000 0.60899 -0.36001 0.08342 -1.41462
137 9D+2 -0.33751 0.28450 -0.00293 0.00000 -0.16717
138 9D-2 0.45872 0.00728 0.70741 -1.41462 0.08342
61 62 63 64 65
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
Eigenvalues -- 1.21441 1.26288 1.26288 1.31593 1.58935
1 1 C 1S 0.00000 0.00000 0.00000 -0.04345 0.00000
2 2S 0.00000 0.00000 0.00000 -0.20833 0.00000
3 3S 0.00000 0.00000 0.00000 -0.75034 0.00000
4 4S 0.00000 0.00000 0.00000 21.29159 0.00000
5 5S 0.00000 0.00000 0.00000 4.51164 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.01540 0.00000 0.00000 0.00000 0.16488
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.77878 0.00000 0.00000 0.00000 2.26669
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -6.08833 0.00000 0.00000 0.00000 16.30117
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.40779 0.00000 0.00000 0.00000 2.00532
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.00329 0.04808 0.00000 0.00000
19 10D+1 0.08896 0.00000 0.00000 0.00000 0.02096
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.04808 0.00329 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.04338 -0.63445 0.00000 0.00000
24 11D+1 -1.92764 0.00000 0.00000 0.00000 3.03670
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.63445 -0.04338 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.19446 2.84429 0.00000 0.00000
29 12D+1 -0.46862 0.00000 0.00000 0.00000 1.91568
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 2.84429 0.19446 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00974 0.00000 0.00000 0.00000 0.01344
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.37874 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.01257 0.00000 0.00000 0.00000 0.01735
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 -1.01879 0.00000 0.00000 0.00000 1.28271
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 -0.20529 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -1.31525 0.00000 0.00000 0.00000 1.65597
47 2 H 1S 0.05026 0.00000 0.00000 -0.01882 0.06882
48 2S 1.78843 0.00000 0.00000 -3.34422 -4.32532
49 3S 6.38720 0.00000 0.00000 -4.47171 -8.92041
50 4S -0.31278 0.00000 0.00000 -0.25602 -1.19406
51 5PX -0.00746 -0.01119 0.00548 0.03299 0.01750
52 5PY 0.00031 0.01034 0.00695 0.03299 0.03802
53 5PZ -0.00746 0.00085 -0.01243 0.03299 0.01750
54 6PX -0.02087 0.27166 -0.13302 0.77308 0.35625
55 6PY -0.56520 -0.25103 -0.16875 0.77308 0.28577
56 6PZ -0.02087 -0.02063 0.30177 0.77308 0.35625
57 7PX -0.62197 -0.63749 0.31215 0.19563 1.28006
58 7PY -1.51821 0.58908 0.39601 0.19563 -0.09655
59 7PZ -0.62197 0.04842 -0.70816 0.19563 1.28006
60 8D 0 -0.01053 -0.00220 0.03224 0.00000 0.01415
61 8D+1 0.01320 -0.02035 -0.01368 -0.08050 0.00126
62 8D-1 0.00148 0.02203 -0.01079 -0.08050 -0.02934
63 8D+2 -0.01825 0.03224 0.00220 0.00000 0.02451
64 8D-2 0.00148 -0.00167 0.02447 -0.08050 -0.02934
65 9D 0 -0.09651 0.07896 -1.15492 0.00000 -0.27388
66 9D+1 -1.41462 0.10804 0.07263 0.45867 0.28778
67 9D-1 0.08342 -0.11692 0.05725 0.45867 0.14793
68 9D+2 -0.16717 -1.15492 -0.07896 0.00000 -0.47437
69 9D-2 0.08342 0.00888 -0.12988 0.45867 0.14793
70 3 H 1S -0.05026 0.00000 0.00000 -0.01882 -0.06882
71 2S -1.78843 0.00000 0.00000 -3.34422 4.32532
72 3S -6.38720 0.00000 0.00000 -4.47171 8.92041
73 4S 0.31278 0.00000 0.00000 -0.25602 1.19406
74 5PX -0.00746 0.01119 -0.00548 -0.03299 0.01750
75 5PY 0.00031 -0.01034 -0.00695 -0.03299 0.03802
76 5PZ 0.00746 0.00085 -0.01243 0.03299 -0.01750
77 6PX -0.02087 -0.27166 0.13302 -0.77308 0.35625
78 6PY -0.56520 0.25103 0.16875 -0.77308 0.28577
79 6PZ 0.02087 -0.02063 0.30177 0.77308 -0.35625
80 7PX -0.62197 0.63749 -0.31215 -0.19563 1.28006
81 7PY -1.51821 -0.58908 -0.39601 -0.19563 -0.09655
82 7PZ 0.62197 0.04842 -0.70816 0.19563 -1.28006
83 8D 0 0.01053 -0.00220 0.03224 0.00000 -0.01415
84 8D+1 0.01320 0.02035 0.01368 0.08050 0.00126
85 8D-1 0.00148 -0.02203 0.01079 0.08050 -0.02934
86 8D+2 0.01825 0.03224 0.00220 0.00000 -0.02451
87 8D-2 -0.00148 -0.00167 0.02447 -0.08050 0.02934
88 9D 0 0.09651 0.07896 -1.15492 0.00000 0.27388
89 9D+1 -1.41462 -0.10804 -0.07263 -0.45867 0.28778
90 9D-1 0.08342 0.11692 -0.05725 -0.45867 0.14793
91 9D+2 0.16717 -1.15492 -0.07896 0.00000 0.47437
92 9D-2 -0.08342 0.00888 -0.12988 0.45867 -0.14793
93 4 H 1S -0.05026 0.00000 0.00000 -0.01882 -0.06882
94 2S -1.78843 0.00000 0.00000 -3.34422 4.32532
95 3S -6.38720 0.00000 0.00000 -4.47171 8.92041
96 4S 0.31278 0.00000 0.00000 -0.25602 1.19406
97 5PX 0.00746 -0.01119 0.00548 0.03299 -0.01750
98 5PY 0.00031 -0.01034 -0.00695 -0.03299 0.03802
99 5PZ -0.00746 -0.00085 0.01243 -0.03299 0.01750
100 6PX 0.02087 0.27166 -0.13302 0.77308 -0.35625
101 6PY -0.56520 0.25103 0.16875 -0.77308 0.28577
102 6PZ -0.02087 0.02063 -0.30177 -0.77308 0.35625
103 7PX 0.62197 -0.63749 0.31215 0.19563 -1.28006
104 7PY -1.51821 -0.58908 -0.39601 -0.19563 -0.09655
105 7PZ -0.62197 -0.04842 0.70816 -0.19563 1.28006
106 8D 0 0.01053 -0.00220 0.03224 0.00000 -0.01415
107 8D+1 0.01320 0.02035 0.01368 0.08050 0.00126
108 8D-1 -0.00148 0.02203 -0.01079 -0.08050 0.02934
109 8D+2 0.01825 0.03224 0.00220 0.00000 -0.02451
110 8D-2 0.00148 0.00167 -0.02447 0.08050 -0.02934
111 9D 0 0.09651 0.07896 -1.15492 0.00000 0.27388
112 9D+1 -1.41462 -0.10804 -0.07263 -0.45867 0.28778
113 9D-1 -0.08342 -0.11692 0.05725 0.45867 -0.14793
114 9D+2 0.16717 -1.15492 -0.07896 0.00000 0.47437
115 9D-2 0.08342 -0.00888 0.12988 -0.45867 0.14793
116 5 H 1S 0.05026 0.00000 0.00000 -0.01882 0.06882
117 2S 1.78843 0.00000 0.00000 -3.34422 -4.32532
118 3S 6.38720 0.00000 0.00000 -4.47171 -8.92041
119 4S -0.31278 0.00000 0.00000 -0.25602 -1.19406
120 5PX 0.00746 0.01119 -0.00548 -0.03299 -0.01750
121 5PY 0.00031 0.01034 0.00695 0.03299 0.03802
122 5PZ 0.00746 -0.00085 0.01243 -0.03299 -0.01750
123 6PX 0.02087 -0.27166 0.13302 -0.77308 -0.35625
124 6PY -0.56520 -0.25103 -0.16875 0.77308 0.28577
125 6PZ 0.02087 0.02063 -0.30177 -0.77308 -0.35625
126 7PX 0.62197 0.63749 -0.31215 -0.19563 -1.28006
127 7PY -1.51821 0.58908 0.39601 0.19563 -0.09655
128 7PZ 0.62197 -0.04842 0.70816 -0.19563 -1.28006
129 8D 0 -0.01053 -0.00220 0.03224 0.00000 0.01415
130 8D+1 0.01320 -0.02035 -0.01368 -0.08050 0.00126
131 8D-1 -0.00148 -0.02203 0.01079 0.08050 0.02934
132 8D+2 -0.01825 0.03224 0.00220 0.00000 0.02451
133 8D-2 -0.00148 0.00167 -0.02447 0.08050 0.02934
134 9D 0 -0.09651 0.07896 -1.15492 0.00000 -0.27388
135 9D+1 -1.41462 0.10804 0.07263 0.45867 0.28778
136 9D-1 -0.08342 0.11692 -0.05725 -0.45867 -0.14793
137 9D+2 -0.16717 -1.15492 -0.07896 0.00000 -0.47437
138 9D-2 -0.08342 -0.00888 0.12988 -0.45867 -0.14793
66 67 68 69 70
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
Eigenvalues -- 1.58935 1.58935 1.61755 1.61755 1.61755
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.16488 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.16488 0.00000 0.00000 0.00000
9 7PX 2.26669 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 2.26669 0.00000 0.00000 0.00000
12 8PX 16.30117 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 16.30117 0.00000 0.00000 0.00000
15 9PX 2.00532 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 2.00532 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.02096 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.02096 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 3.03670 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 3.03670 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 1.91568 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 1.91568 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.02195 0.00000 0.00000 0.00000
34 13F+1 0.01344 0.00000 0.00000 -0.07523 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.07523
36 13F+2 0.00000 0.00000 -0.09516 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.01735 0.00000 0.00000 -0.05828 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.05828
40 14F 0 0.00000 -2.09466 0.00000 0.00000 0.00000
41 14F+1 1.28271 0.00000 0.00000 1.49139 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 1.49139
43 14F+2 0.00000 0.00000 1.88648 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -1.65597 0.00000 0.00000 1.15523 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 -1.15523
47 2 H 1S 0.06882 0.06882 0.00000 0.00000 0.00000
48 2S -4.32532 -4.32532 0.00000 0.00000 0.00000
49 3S -8.92041 -8.92041 0.00000 0.00000 0.00000
50 4S -1.19406 -1.19406 0.00000 0.00000 0.00000
51 5PX 0.03802 0.01750 -0.00190 0.00000 0.00190
52 5PY 0.01750 0.01750 0.00190 0.00190 0.00000
53 5PZ 0.01750 0.03802 0.00000 -0.00190 -0.00190
54 6PX 0.28577 0.35625 -0.08080 0.00000 0.08080
55 6PY 0.35625 0.35625 0.08080 0.08080 0.00000
56 6PZ 0.35625 0.28577 0.00000 -0.08080 -0.08080
57 7PX -0.09655 1.28006 0.70323 0.00000 -0.70323
58 7PY 1.28006 1.28006 -0.70323 -0.70323 0.00000
59 7PZ 1.28006 -0.09655 0.00000 0.70323 0.70323
60 8D 0 0.01415 -0.02830 0.00000 0.01707 0.01707
61 8D+1 -0.02934 -0.02934 0.01941 0.01941 0.00000
62 8D-1 0.00126 -0.02934 -0.01941 0.00000 0.01941
63 8D+2 -0.02451 0.00000 0.01971 0.00986 -0.00986
64 8D-2 -0.02934 0.00126 0.00000 -0.01941 -0.01941
65 9D 0 -0.27388 0.54776 0.00000 -0.28777 -0.28777
66 9D+1 0.14793 0.14793 -0.80865 -0.80865 0.00000
67 9D-1 0.28778 0.14793 0.80865 0.00000 -0.80865
68 9D+2 0.47437 0.00000 -0.33228 -0.16614 0.16614
69 9D-2 0.14793 0.28778 0.00000 0.80865 0.80865
70 3 H 1S -0.06882 0.06882 0.00000 0.00000 0.00000
71 2S 4.32532 -4.32532 0.00000 0.00000 0.00000
72 3S 8.92041 -8.92041 0.00000 0.00000 0.00000
73 4S 1.19406 -1.19406 0.00000 0.00000 0.00000
74 5PX 0.03802 -0.01750 0.00190 0.00000 0.00190
75 5PY 0.01750 -0.01750 -0.00190 0.00190 0.00000
76 5PZ -0.01750 0.03802 0.00000 0.00190 0.00190
77 6PX 0.28577 -0.35625 0.08080 0.00000 0.08080
78 6PY 0.35625 -0.35625 -0.08080 0.08080 0.00000
79 6PZ -0.35625 0.28577 0.00000 0.08080 0.08080
80 7PX -0.09655 -1.28006 -0.70323 0.00000 -0.70323
81 7PY 1.28006 -1.28006 0.70323 -0.70323 0.00000
82 7PZ -1.28006 -0.09655 0.00000 -0.70323 -0.70323
83 8D 0 -0.01415 -0.02830 0.00000 -0.01707 -0.01707
84 8D+1 -0.02934 0.02934 -0.01941 0.01941 0.00000
85 8D-1 0.00126 0.02934 0.01941 0.00000 0.01941
86 8D+2 0.02451 0.00000 0.01971 -0.00986 0.00986
87 8D-2 0.02934 0.00126 0.00000 0.01941 0.01941
88 9D 0 0.27388 0.54776 0.00000 0.28777 0.28777
89 9D+1 0.14793 -0.14793 0.80865 -0.80865 0.00000
90 9D-1 0.28778 -0.14793 -0.80865 0.00000 -0.80865
91 9D+2 -0.47437 0.00000 -0.33228 0.16614 -0.16614
92 9D-2 -0.14793 0.28778 0.00000 -0.80865 -0.80865
93 4 H 1S 0.06882 -0.06882 0.00000 0.00000 0.00000
94 2S -4.32532 4.32532 0.00000 0.00000 0.00000
95 3S -8.92041 8.92041 0.00000 0.00000 0.00000
96 4S -1.19406 1.19406 0.00000 0.00000 0.00000
97 5PX 0.03802 -0.01750 0.00190 0.00000 -0.00190
98 5PY -0.01750 0.01750 0.00190 -0.00190 0.00000
99 5PZ -0.01750 0.03802 0.00000 0.00190 -0.00190
100 6PX 0.28577 -0.35625 0.08080 0.00000 -0.08080
101 6PY -0.35625 0.35625 0.08080 -0.08080 0.00000
102 6PZ -0.35625 0.28577 0.00000 0.08080 -0.08080
103 7PX -0.09655 -1.28006 -0.70323 0.00000 0.70323
104 7PY -1.28006 1.28006 -0.70323 0.70323 0.00000
105 7PZ -1.28006 -0.09655 0.00000 -0.70323 0.70323
106 8D 0 0.01415 0.02830 0.00000 0.01707 -0.01707
107 8D+1 0.02934 -0.02934 0.01941 -0.01941 0.00000
108 8D-1 0.00126 0.02934 0.01941 0.00000 -0.01941
109 8D+2 -0.02451 0.00000 -0.01971 0.00986 0.00986
110 8D-2 0.02934 0.00126 0.00000 0.01941 -0.01941
111 9D 0 -0.27388 -0.54776 0.00000 -0.28777 0.28777
112 9D+1 -0.14793 0.14793 -0.80865 0.80865 0.00000
113 9D-1 0.28778 -0.14793 -0.80865 0.00000 0.80865
114 9D+2 0.47437 0.00000 0.33228 -0.16614 -0.16614
115 9D-2 -0.14793 0.28778 0.00000 -0.80865 0.80865
116 5 H 1S -0.06882 -0.06882 0.00000 0.00000 0.00000
117 2S 4.32532 4.32532 0.00000 0.00000 0.00000
118 3S 8.92041 8.92041 0.00000 0.00000 0.00000
119 4S 1.19406 1.19406 0.00000 0.00000 0.00000
120 5PX 0.03802 0.01750 -0.00190 0.00000 -0.00190
121 5PY -0.01750 -0.01750 -0.00190 -0.00190 0.00000
122 5PZ 0.01750 0.03802 0.00000 -0.00190 0.00190
123 6PX 0.28577 0.35625 -0.08080 0.00000 -0.08080
124 6PY -0.35625 -0.35625 -0.08080 -0.08080 0.00000
125 6PZ 0.35625 0.28577 0.00000 -0.08080 0.08080
126 7PX -0.09655 1.28006 0.70323 0.00000 0.70323
127 7PY -1.28006 -1.28006 0.70323 0.70323 0.00000
128 7PZ 1.28006 -0.09655 0.00000 0.70323 -0.70323
129 8D 0 -0.01415 0.02830 0.00000 -0.01707 0.01707
130 8D+1 0.02934 0.02934 -0.01941 -0.01941 0.00000
131 8D-1 0.00126 -0.02934 -0.01941 0.00000 -0.01941
132 8D+2 0.02451 0.00000 -0.01971 -0.00986 -0.00986
133 8D-2 -0.02934 0.00126 0.00000 -0.01941 0.01941
134 9D 0 0.27388 -0.54776 0.00000 0.28777 -0.28777
135 9D+1 -0.14793 -0.14793 0.80865 0.80865 0.00000
136 9D-1 0.28778 0.14793 0.80865 0.00000 0.80865
137 9D+2 -0.47437 0.00000 0.33228 0.16614 0.16614
138 9D-2 0.14793 0.28778 0.00000 0.80865 -0.80865
71 72 73 74 75
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 1.63026 1.72898 1.72898 1.72898 1.86224
1 1 C 1S -0.14649 0.00000 0.00000 0.00000 0.00000
2 2S -0.01207 0.00000 0.00000 0.00000 0.00000
3 3S -1.04541 0.00000 0.00000 0.00000 0.00000
4 4S 57.63751 0.00000 0.00000 0.00000 0.00000
5 5S 7.87816 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.12877 0.00000 0.00000 -0.26543
7 6PY 0.00000 0.00000 0.00000 0.12877 0.00000
8 6PZ 0.00000 0.00000 0.12877 0.00000 0.00000
9 7PX 0.00000 0.21843 0.00000 0.00000 -3.25218
10 7PY 0.00000 0.00000 0.00000 0.21843 0.00000
11 7PZ 0.00000 0.00000 0.21843 0.00000 0.00000
12 8PX 0.00000 8.03401 0.00000 0.00000 -5.59994
13 8PY 0.00000 0.00000 0.00000 8.03401 0.00000
14 8PZ 0.00000 0.00000 8.03401 0.00000 0.00000
15 9PX 0.00000 0.85235 0.00000 0.00000 -0.61685
16 9PY 0.00000 0.00000 0.00000 0.85235 0.00000
17 9PZ 0.00000 0.00000 0.85235 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.04004 0.00000
20 10D-1 0.00000 0.04004 0.00000 0.00000 -0.02949
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.04004 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.96739 0.00000
25 11D-1 0.00000 0.96739 0.00000 0.00000 1.58582
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.96739 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 3.48862 0.00000
30 12D-1 0.00000 3.48862 0.00000 0.00000 0.34391
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 3.48862 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.15278 0.00000 0.00000
34 13F+1 0.00000 0.09356 0.00000 0.00000 0.02494
35 13F-1 0.00000 0.00000 0.00000 0.09356 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.10715 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.12078 0.00000 0.00000 -0.03219
39 13F-3 0.00000 0.00000 0.00000 0.12078 0.00000
40 14F 0 0.00000 0.00000 2.92067 0.00000 0.00000
41 14F+1 0.00000 -1.78854 0.00000 0.00000 0.42392
42 14F-1 0.00000 0.00000 0.00000 -1.78854 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 4.60860 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 2.30900 0.00000 0.00000 -0.54728
46 14F-3 0.00000 0.00000 0.00000 -2.30900 0.00000
47 2 H 1S -0.04102 -0.04924 -0.04924 -0.04924 0.12378
48 2S -10.28413 -0.45518 -0.45518 -0.45518 0.05052
49 3S -10.24123 -7.52907 -7.52907 -7.52907 6.33117
50 4S -0.47918 -0.43206 -0.43206 -0.43206 0.51530
51 5PX -0.00189 0.03411 -0.01813 -0.01813 0.00266
52 5PY -0.00189 -0.01813 -0.01813 0.03411 0.06647
53 5PZ -0.00189 -0.01813 0.03411 -0.01813 0.06647
54 6PX 1.26776 -0.68730 0.50297 0.50297 0.19590
55 6PY 1.26776 0.50297 0.50297 -0.68730 -1.25551
56 6PZ 1.26776 0.50297 -0.68730 0.50297 -1.25551
57 7PX 1.03627 1.09699 0.27935 0.27935 -1.06113
58 7PY 1.03627 0.27935 0.27935 1.09699 -1.45976
59 7PZ 1.03627 0.27935 1.09699 0.27935 -1.45976
60 8D 0 0.00000 -0.00482 0.00964 -0.00482 0.00770
61 8D+1 -0.05343 -0.02071 -0.02071 -0.02809 0.00843
62 8D-1 -0.05343 -0.02809 -0.02071 -0.02071 0.04712
63 8D+2 0.00000 0.00835 0.00000 -0.00835 -0.01334
64 8D-2 -0.05343 -0.02071 -0.02809 -0.02071 0.00843
65 9D 0 0.00000 0.37229 -0.74457 0.37229 0.23848
66 9D+1 0.32472 0.59542 0.59542 -0.48897 0.27749
67 9D-1 0.32472 -0.48897 0.59542 0.59542 0.62448
68 9D+2 0.00000 -0.64482 0.00000 0.64482 -0.41307
69 9D-2 0.32472 0.59542 -0.48897 0.59542 0.27749
70 3 H 1S -0.04102 0.04924 -0.04924 0.04924 -0.12378
71 2S -10.28413 0.45518 -0.45518 0.45518 -0.05052
72 3S -10.24123 7.52907 -7.52907 7.52907 -6.33117
73 4S -0.47918 0.43206 -0.43206 0.43206 -0.51530
74 5PX 0.00189 0.03411 0.01813 -0.01813 0.00266
75 5PY 0.00189 -0.01813 0.01813 0.03411 0.06647
76 5PZ -0.00189 0.01813 0.03411 0.01813 -0.06647
77 6PX -1.26776 -0.68730 -0.50297 0.50297 0.19590
78 6PY -1.26776 0.50297 -0.50297 -0.68730 -1.25551
79 6PZ 1.26776 -0.50297 -0.68730 -0.50297 1.25551
80 7PX -1.03627 1.09699 -0.27935 0.27935 -1.06113
81 7PY -1.03627 0.27935 -0.27935 1.09699 -1.45976
82 7PZ 1.03627 -0.27935 1.09699 -0.27935 1.45976
83 8D 0 0.00000 0.00482 0.00964 0.00482 -0.00770
84 8D+1 0.05343 -0.02071 0.02071 -0.02809 0.00843
85 8D-1 0.05343 -0.02809 0.02071 -0.02071 0.04712
86 8D+2 0.00000 -0.00835 0.00000 0.00835 0.01334
87 8D-2 -0.05343 0.02071 -0.02809 0.02071 -0.00843
88 9D 0 0.00000 -0.37229 -0.74457 -0.37229 -0.23848
89 9D+1 -0.32472 0.59542 -0.59542 -0.48897 0.27749
90 9D-1 -0.32472 -0.48897 -0.59542 0.59542 0.62448
91 9D+2 0.00000 0.64482 0.00000 -0.64482 0.41307
92 9D-2 0.32472 -0.59542 -0.48897 -0.59542 -0.27749
93 4 H 1S -0.04102 -0.04924 0.04924 0.04924 0.12378
94 2S -10.28413 -0.45518 0.45518 0.45518 0.05052
95 3S -10.24123 -7.52907 7.52907 7.52907 6.33117
96 4S -0.47918 -0.43206 0.43206 0.43206 0.51530
97 5PX -0.00189 0.03411 0.01813 0.01813 0.00266
98 5PY 0.00189 0.01813 -0.01813 0.03411 -0.06647
99 5PZ 0.00189 0.01813 0.03411 -0.01813 -0.06647
100 6PX 1.26776 -0.68730 -0.50297 -0.50297 0.19590
101 6PY -1.26776 -0.50297 0.50297 -0.68730 1.25551
102 6PZ -1.26776 -0.50297 -0.68730 0.50297 1.25551
103 7PX 1.03627 1.09699 -0.27935 -0.27935 -1.06113
104 7PY -1.03627 -0.27935 0.27935 1.09699 1.45976
105 7PZ -1.03627 -0.27935 1.09699 0.27935 1.45976
106 8D 0 0.00000 -0.00482 -0.00964 0.00482 0.00770
107 8D+1 0.05343 0.02071 -0.02071 -0.02809 -0.00843
108 8D-1 -0.05343 -0.02809 0.02071 0.02071 0.04712
109 8D+2 0.00000 0.00835 0.00000 0.00835 -0.01334
110 8D-2 0.05343 0.02071 -0.02809 -0.02071 -0.00843
111 9D 0 0.00000 0.37229 0.74457 -0.37229 0.23848
112 9D+1 -0.32472 -0.59542 0.59542 -0.48897 -0.27749
113 9D-1 0.32472 -0.48897 -0.59542 -0.59542 0.62448
114 9D+2 0.00000 -0.64482 0.00000 -0.64482 -0.41307
115 9D-2 -0.32472 -0.59542 -0.48897 0.59542 -0.27749
116 5 H 1S -0.04102 0.04924 0.04924 -0.04924 -0.12378
117 2S -10.28413 0.45518 0.45518 -0.45518 -0.05052
118 3S -10.24123 7.52907 7.52907 -7.52907 -6.33117
119 4S -0.47918 0.43206 0.43206 -0.43206 -0.51530
120 5PX 0.00189 0.03411 -0.01813 0.01813 0.00266
121 5PY -0.00189 0.01813 0.01813 0.03411 -0.06647
122 5PZ 0.00189 -0.01813 0.03411 0.01813 0.06647
123 6PX -1.26776 -0.68730 0.50297 -0.50297 0.19590
124 6PY 1.26776 -0.50297 -0.50297 -0.68730 1.25551
125 6PZ -1.26776 0.50297 -0.68730 -0.50297 -1.25551
126 7PX -1.03627 1.09699 0.27935 -0.27935 -1.06113
127 7PY 1.03627 -0.27935 -0.27935 1.09699 1.45976
128 7PZ -1.03627 0.27935 1.09699 -0.27935 -1.45976
129 8D 0 0.00000 0.00482 -0.00964 -0.00482 -0.00770
130 8D+1 -0.05343 0.02071 0.02071 -0.02809 -0.00843
131 8D-1 0.05343 -0.02809 -0.02071 0.02071 0.04712
132 8D+2 0.00000 -0.00835 0.00000 -0.00835 0.01334
133 8D-2 0.05343 -0.02071 -0.02809 0.02071 0.00843
134 9D 0 0.00000 -0.37229 0.74457 0.37229 -0.23848
135 9D+1 0.32472 -0.59542 -0.59542 -0.48897 -0.27749
136 9D-1 -0.32472 -0.48897 0.59542 -0.59542 0.62448
137 9D+2 0.00000 0.64482 0.00000 0.64482 0.41307
138 9D-2 -0.32472 0.59542 -0.48897 -0.59542 0.27749
76 77 78 79 80
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
Eigenvalues -- 1.86224 1.86224 1.92696 1.92696 1.92696
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.26543 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.26543 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -3.25218 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -3.25218 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -5.59994 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -5.59994 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.61685 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.61685 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 -0.02949 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.02949 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 1.58582 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 1.58582 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.34391 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.34391 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.04072 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.03697 0.00000
35 13F-1 0.02494 0.00000 0.00000 0.00000 -0.03697
36 13F+2 0.00000 0.00000 -0.04677 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.02864 0.00000
39 13F-3 0.03219 0.00000 0.00000 0.00000 0.02864
40 14F 0 0.00000 -0.69226 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 3.02402 0.00000
42 14F-1 0.42392 0.00000 0.00000 0.00000 3.02402
43 14F+2 0.00000 0.00000 3.82512 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 2.34240 0.00000
46 14F-3 0.54728 0.00000 0.00000 0.00000 -2.34240
47 2 H 1S 0.12378 0.12378 0.00000 0.00000 0.00000
48 2S 0.05052 0.05052 0.00000 0.00000 0.00000
49 3S 6.33117 6.33117 0.00000 0.00000 0.00000
50 4S 0.51530 0.51530 0.00000 0.00000 0.00000
51 5PX 0.06647 0.06647 0.05134 0.00000 -0.05134
52 5PY 0.00266 0.06647 -0.05134 -0.05134 0.00000
53 5PZ 0.06647 0.00266 0.00000 0.05134 0.05134
54 6PX -1.25551 -1.25551 -1.90999 0.00000 1.90999
55 6PY 0.19590 -1.25551 1.90999 1.90999 0.00000
56 6PZ -1.25551 0.19590 0.00000 -1.90999 -1.90999
57 7PX -1.45976 -1.45976 -0.62012 0.00000 0.62012
58 7PY -1.06113 -1.45976 0.62012 0.62012 0.00000
59 7PZ -1.45976 -1.06113 0.00000 -0.62012 -0.62012
60 8D 0 0.00770 -0.01540 0.00000 0.02531 0.02531
61 8D+1 0.04712 0.00843 0.00246 0.00246 0.00000
62 8D-1 0.00843 0.00843 -0.00246 0.00000 0.00246
63 8D+2 0.01334 0.00000 0.02923 0.01461 -0.01461
64 8D-2 0.00843 0.04712 0.00000 -0.00246 -0.00246
65 9D 0 0.23848 -0.47697 0.00000 0.85117 0.85117
66 9D+1 0.62448 0.27749 -0.01603 -0.01603 0.00000
67 9D-1 0.27749 0.27749 0.01603 0.00000 -0.01603
68 9D+2 0.41307 0.00000 0.98285 0.49142 -0.49142
69 9D-2 0.27749 0.62448 0.00000 0.01603 0.01603
70 3 H 1S -0.12378 0.12378 0.00000 0.00000 0.00000
71 2S -0.05052 0.05052 0.00000 0.00000 0.00000
72 3S -6.33117 6.33117 0.00000 0.00000 0.00000
73 4S -0.51530 0.51530 0.00000 0.00000 0.00000
74 5PX 0.06647 -0.06647 -0.05134 0.00000 -0.05134
75 5PY 0.00266 -0.06647 0.05134 -0.05134 0.00000
76 5PZ -0.06647 0.00266 0.00000 -0.05134 -0.05134
77 6PX -1.25551 1.25551 1.90999 0.00000 1.90999
78 6PY 0.19590 1.25551 -1.90999 1.90999 0.00000
79 6PZ 1.25551 0.19590 0.00000 1.90999 1.90999
80 7PX -1.45976 1.45976 0.62012 0.00000 0.62012
81 7PY -1.06113 1.45976 -0.62012 0.62012 0.00000
82 7PZ 1.45976 -1.06113 0.00000 0.62012 0.62012
83 8D 0 -0.00770 -0.01540 0.00000 -0.02531 -0.02531
84 8D+1 0.04712 -0.00843 -0.00246 0.00246 0.00000
85 8D-1 0.00843 -0.00843 0.00246 0.00000 0.00246
86 8D+2 -0.01334 0.00000 0.02923 -0.01461 0.01461
87 8D-2 -0.00843 0.04712 0.00000 0.00246 0.00246
88 9D 0 -0.23848 -0.47697 0.00000 -0.85117 -0.85117
89 9D+1 0.62448 -0.27749 0.01603 -0.01603 0.00000
90 9D-1 0.27749 -0.27749 -0.01603 0.00000 -0.01603
91 9D+2 -0.41307 0.00000 0.98285 -0.49142 0.49142
92 9D-2 -0.27749 0.62448 0.00000 -0.01603 -0.01603
93 4 H 1S -0.12378 -0.12378 0.00000 0.00000 0.00000
94 2S -0.05052 -0.05052 0.00000 0.00000 0.00000
95 3S -6.33117 -6.33117 0.00000 0.00000 0.00000
96 4S -0.51530 -0.51530 0.00000 0.00000 0.00000
97 5PX -0.06647 -0.06647 -0.05134 0.00000 0.05134
98 5PY 0.00266 0.06647 -0.05134 0.05134 0.00000
99 5PZ 0.06647 0.00266 0.00000 -0.05134 0.05134
100 6PX 1.25551 1.25551 1.90999 0.00000 -1.90999
101 6PY 0.19590 -1.25551 1.90999 -1.90999 0.00000
102 6PZ -1.25551 0.19590 0.00000 1.90999 -1.90999
103 7PX 1.45976 1.45976 0.62012 0.00000 -0.62012
104 7PY -1.06113 -1.45976 0.62012 -0.62012 0.00000
105 7PZ -1.45976 -1.06113 0.00000 0.62012 -0.62012
106 8D 0 -0.00770 0.01540 0.00000 0.02531 -0.02531
107 8D+1 0.04712 0.00843 0.00246 -0.00246 0.00000
108 8D-1 -0.00843 -0.00843 0.00246 0.00000 -0.00246
109 8D+2 -0.01334 0.00000 -0.02923 0.01461 0.01461
110 8D-2 0.00843 0.04712 0.00000 0.00246 -0.00246
111 9D 0 -0.23848 0.47697 0.00000 0.85117 -0.85117
112 9D+1 0.62448 0.27749 -0.01603 0.01603 0.00000
113 9D-1 -0.27749 -0.27749 -0.01603 0.00000 0.01603
114 9D+2 -0.41307 0.00000 -0.98285 0.49142 0.49142
115 9D-2 0.27749 0.62448 0.00000 -0.01603 0.01603
116 5 H 1S 0.12378 -0.12378 0.00000 0.00000 0.00000
117 2S 0.05052 -0.05052 0.00000 0.00000 0.00000
118 3S 6.33117 -6.33117 0.00000 0.00000 0.00000
119 4S 0.51530 -0.51530 0.00000 0.00000 0.00000
120 5PX -0.06647 0.06647 0.05134 0.00000 0.05134
121 5PY 0.00266 -0.06647 0.05134 0.05134 0.00000
122 5PZ -0.06647 0.00266 0.00000 0.05134 -0.05134
123 6PX 1.25551 -1.25551 -1.90999 0.00000 -1.90999
124 6PY 0.19590 1.25551 -1.90999 -1.90999 0.00000
125 6PZ 1.25551 0.19590 0.00000 -1.90999 1.90999
126 7PX 1.45976 -1.45976 -0.62012 0.00000 -0.62012
127 7PY -1.06113 1.45976 -0.62012 -0.62012 0.00000
128 7PZ 1.45976 -1.06113 0.00000 -0.62012 0.62012
129 8D 0 0.00770 0.01540 0.00000 -0.02531 0.02531
130 8D+1 0.04712 -0.00843 -0.00246 -0.00246 0.00000
131 8D-1 -0.00843 0.00843 -0.00246 0.00000 -0.00246
132 8D+2 0.01334 0.00000 -0.02923 -0.01461 -0.01461
133 8D-2 -0.00843 0.04712 0.00000 -0.00246 0.00246
134 9D 0 0.23848 0.47697 0.00000 -0.85117 0.85117
135 9D+1 0.62448 -0.27749 0.01603 0.01603 0.00000
136 9D-1 -0.27749 0.27749 0.01603 0.00000 0.01603
137 9D+2 0.41307 0.00000 -0.98285 -0.49142 -0.49142
138 9D-2 -0.27749 0.62448 0.00000 0.01603 -0.01603
81 82 83 84 85
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
Eigenvalues -- 2.11518 2.11518 2.11518 2.23813 2.23813
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.12748 0.00000 0.00000
7 6PY -0.12748 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.12748 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -6.85266 0.00000 0.00000
10 7PY -6.85266 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -6.85266 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -7.15214 0.00000 0.00000
13 8PY -7.15214 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -7.15214 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.12245 0.00000 0.00000
16 9PY 0.12245 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.12245 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00031 0.00441
19 10D+1 -0.03544 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.03544 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00441 -0.00031
22 10D-2 0.00000 -0.03544 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.38443 5.39366
24 11D+1 -8.83848 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -8.83848 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 5.39366 -0.38443
27 11D-2 0.00000 -8.83848 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.24013 3.36910
29 12D+1 -2.59614 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 -2.59614 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 3.36910 -0.24013
32 12D-2 0.00000 -2.59614 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.26201 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 -0.16045 0.00000 0.00000
35 13F-1 -0.16045 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.20714 0.00000 0.00000
39 13F-3 -0.20714 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 2.10275 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 -1.28767 0.00000 0.00000
42 14F-1 -1.28767 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 1.66237 0.00000 0.00000
46 14F-3 -1.66237 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.06794 -0.06794 -0.06794 0.00000 0.00000
48 2S 8.63337 8.63337 8.63337 0.00000 0.00000
49 3S 10.05096 10.05096 10.05096 0.00000 0.00000
50 4S 0.20228 0.20228 0.20228 0.00000 0.00000
51 5PX -0.02765 -0.02765 0.02240 0.06064 -0.04102
52 5PY 0.02240 -0.02765 -0.02765 -0.06585 -0.03201
53 5PZ -0.02765 0.02240 -0.02765 0.00521 0.07303
54 6PX -1.49883 -1.49883 -3.95497 -1.64600 1.11345
55 6PY -3.95497 -1.49883 -1.49883 1.78728 0.86875
56 6PZ -1.49883 -3.95497 -1.49883 -0.14128 -1.98220
57 7PX -1.15512 -1.15512 -2.87390 -1.37985 0.93342
58 7PY -2.87390 -1.15512 -1.15512 1.49829 0.72828
59 7PZ -1.15512 -2.87390 -1.15512 -0.11844 -1.66170
60 8D 0 -0.01698 0.03397 -0.01698 0.00254 0.03561
61 8D+1 0.04957 0.07686 0.07686 0.01030 0.00501
62 8D-1 0.07686 0.07686 0.04957 -0.00949 0.00642
63 8D+2 -0.02942 0.00000 0.02942 0.03561 -0.00254
64 8D-2 0.07686 0.04957 0.07686 -0.00081 -0.01143
65 9D 0 -0.40349 0.80698 -0.40349 0.05452 0.76492
66 9D+1 -0.01690 0.73821 0.73821 0.62504 0.30382
67 9D-1 0.73821 0.73821 -0.01690 -0.57564 0.38940
68 9D+2 -0.69887 0.00000 0.69887 0.76492 -0.05452
69 9D-2 0.73821 -0.01690 0.73821 -0.04941 -0.69321
70 3 H 1S 0.06794 -0.06794 0.06794 0.00000 0.00000
71 2S -8.63337 8.63337 -8.63337 0.00000 0.00000
72 3S -10.05096 10.05096 -10.05096 0.00000 0.00000
73 4S -0.20228 0.20228 -0.20228 0.00000 0.00000
74 5PX -0.02765 0.02765 0.02240 -0.06064 0.04102
75 5PY 0.02240 0.02765 -0.02765 0.06585 0.03201
76 5PZ 0.02765 0.02240 0.02765 0.00521 0.07303
77 6PX -1.49883 1.49883 -3.95497 1.64600 -1.11345
78 6PY -3.95497 1.49883 -1.49883 -1.78728 -0.86875
79 6PZ 1.49883 -3.95497 1.49883 -0.14128 -1.98220
80 7PX -1.15512 1.15512 -2.87390 1.37985 -0.93342
81 7PY -2.87390 1.15512 -1.15512 -1.49829 -0.72828
82 7PZ 1.15512 -2.87390 1.15512 -0.11844 -1.66170
83 8D 0 0.01698 0.03397 0.01698 0.00254 0.03561
84 8D+1 0.04957 -0.07686 0.07686 -0.01030 -0.00501
85 8D-1 0.07686 -0.07686 0.04957 0.00949 -0.00642
86 8D+2 0.02942 0.00000 -0.02942 0.03561 -0.00254
87 8D-2 -0.07686 0.04957 -0.07686 -0.00081 -0.01143
88 9D 0 0.40349 0.80698 0.40349 0.05452 0.76492
89 9D+1 -0.01690 -0.73821 0.73821 -0.62504 -0.30382
90 9D-1 0.73821 -0.73821 -0.01690 0.57564 -0.38940
91 9D+2 0.69887 0.00000 -0.69887 0.76492 -0.05452
92 9D-2 -0.73821 -0.01690 -0.73821 -0.04941 -0.69321
93 4 H 1S 0.06794 0.06794 -0.06794 0.00000 0.00000
94 2S -8.63337 -8.63337 8.63337 0.00000 0.00000
95 3S -10.05096 -10.05096 10.05096 0.00000 0.00000
96 4S -0.20228 -0.20228 0.20228 0.00000 0.00000
97 5PX 0.02765 0.02765 0.02240 0.06064 -0.04102
98 5PY 0.02240 -0.02765 0.02765 0.06585 0.03201
99 5PZ -0.02765 0.02240 0.02765 -0.00521 -0.07303
100 6PX 1.49883 1.49883 -3.95497 -1.64600 1.11345
101 6PY -3.95497 -1.49883 1.49883 -1.78728 -0.86875
102 6PZ -1.49883 -3.95497 1.49883 0.14128 1.98220
103 7PX 1.15512 1.15512 -2.87390 -1.37985 0.93342
104 7PY -2.87390 -1.15512 1.15512 -1.49829 -0.72828
105 7PZ -1.15512 -2.87390 1.15512 0.11844 1.66170
106 8D 0 0.01698 -0.03397 -0.01698 0.00254 0.03561
107 8D+1 0.04957 0.07686 -0.07686 -0.01030 -0.00501
108 8D-1 -0.07686 -0.07686 0.04957 -0.00949 0.00642
109 8D+2 0.02942 0.00000 0.02942 0.03561 -0.00254
110 8D-2 0.07686 0.04957 -0.07686 0.00081 0.01143
111 9D 0 0.40349 -0.80698 -0.40349 0.05452 0.76492
112 9D+1 -0.01690 0.73821 -0.73821 -0.62504 -0.30382
113 9D-1 -0.73821 -0.73821 -0.01690 -0.57564 0.38940
114 9D+2 0.69887 0.00000 0.69887 0.76492 -0.05452
115 9D-2 0.73821 -0.01690 -0.73821 0.04941 0.69321
116 5 H 1S -0.06794 0.06794 0.06794 0.00000 0.00000
117 2S 8.63337 -8.63337 -8.63337 0.00000 0.00000
118 3S 10.05096 -10.05096 -10.05096 0.00000 0.00000
119 4S 0.20228 -0.20228 -0.20228 0.00000 0.00000
120 5PX 0.02765 -0.02765 0.02240 -0.06064 0.04102
121 5PY 0.02240 0.02765 0.02765 -0.06585 -0.03201
122 5PZ 0.02765 0.02240 -0.02765 -0.00521 -0.07303
123 6PX 1.49883 -1.49883 -3.95497 1.64600 -1.11345
124 6PY -3.95497 1.49883 1.49883 1.78728 0.86875
125 6PZ 1.49883 -3.95497 -1.49883 0.14128 1.98220
126 7PX 1.15512 -1.15512 -2.87390 1.37985 -0.93342
127 7PY -2.87390 1.15512 1.15512 1.49829 0.72828
128 7PZ 1.15512 -2.87390 -1.15512 0.11844 1.66170
129 8D 0 -0.01698 -0.03397 0.01698 0.00254 0.03561
130 8D+1 0.04957 -0.07686 -0.07686 0.01030 0.00501
131 8D-1 -0.07686 0.07686 0.04957 0.00949 -0.00642
132 8D+2 -0.02942 0.00000 -0.02942 0.03561 -0.00254
133 8D-2 -0.07686 0.04957 0.07686 0.00081 0.01143
134 9D 0 -0.40349 -0.80698 0.40349 0.05452 0.76492
135 9D+1 -0.01690 -0.73821 -0.73821 0.62504 0.30382
136 9D-1 -0.73821 0.73821 -0.01690 0.57564 -0.38940
137 9D+2 -0.69887 0.00000 -0.69887 0.76492 -0.05452
138 9D-2 -0.73821 -0.01690 0.73821 0.04941 0.69321
86 87 88 89 90
(A1)--V (A1)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 2.58190 2.91082 3.24964 3.24964 3.24964
1 1 C 1S 0.07258 -0.07715 0.00000 0.00000 0.00000
2 2S -2.04140 1.29085 0.00000 0.00000 0.00000
3 3S -2.66534 0.57357 0.00000 0.00000 0.00000
4 4S 34.51671 27.62976 0.00000 0.00000 0.00000
5 5S 3.19275 2.78359 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.34957
7 6PY 0.00000 0.00000 -0.34957 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.34957 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 3.81547
10 7PY 0.00000 0.00000 3.81547 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 3.81547 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 6.12254
13 8PY 0.00000 0.00000 6.12254 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 6.12254 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.84296
16 9PY 0.00000 0.00000 0.84296 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.84296 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.15635 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.15635
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.15635 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 1.75283 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.75283
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 1.75283 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 1.42032 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.42032
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 1.42032 0.00000
33 13F 0 0.00000 0.00000 0.00000 -0.74353 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.45532
35 13F-1 0.00000 0.00000 0.45532 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.65937 0.89802 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.58781
39 13F-3 0.00000 0.00000 0.58781 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 1.75868 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -1.07697
42 14F-1 0.00000 0.00000 -1.07697 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 2.93449 0.45938 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.39036
46 14F-3 0.00000 0.00000 -1.39036 0.00000 0.00000
47 2 H 1S 0.21193 0.52908 0.62517 0.62517 0.62517
48 2S -7.62245 -4.70046 -3.22950 -3.22950 -3.22950
49 3S -4.91214 -4.89901 -3.43142 -3.43142 -3.43142
50 4S -0.14071 -0.19837 -0.54613 -0.54613 -0.54613
51 5PX 0.10665 0.05073 0.11200 0.11200 0.12773
52 5PY 0.10665 0.05073 0.12773 0.11200 0.11200
53 5PZ 0.10665 0.05073 0.11200 0.12773 0.11200
54 6PX 0.40394 0.85525 0.96563 0.96563 0.27306
55 6PY 0.40394 0.85525 0.27306 0.96563 0.96563
56 6PZ 0.40394 0.85525 0.96563 0.27306 0.96563
57 7PX 0.20530 0.83800 0.38703 0.38703 0.03284
58 7PY 0.20530 0.83800 0.03284 0.38703 0.38703
59 7PZ 0.20530 0.83800 0.38703 0.03284 0.38703
60 8D 0 0.00000 0.00000 0.06216 -0.12432 0.06216
61 8D+1 -0.14286 -0.04016 -0.00114 -0.05098 -0.05098
62 8D-1 -0.14286 -0.04016 -0.05098 -0.05098 -0.00114
63 8D+2 0.00000 0.00000 0.10766 0.00000 -0.10766
64 8D-2 -0.14286 -0.04016 -0.05098 -0.00114 -0.05098
65 9D 0 0.00000 0.00000 0.12695 -0.25390 0.12695
66 9D+1 0.67472 0.02245 -0.52598 0.19055 0.19055
67 9D-1 0.67472 0.02245 0.19055 0.19055 -0.52598
68 9D+2 0.00000 0.00000 0.21988 0.00000 -0.21988
69 9D-2 0.67472 0.02245 0.19055 -0.52598 0.19055
70 3 H 1S 0.21193 0.52908 -0.62517 0.62517 -0.62517
71 2S -7.62245 -4.70046 3.22950 -3.22950 3.22950
72 3S -4.91214 -4.89901 3.43142 -3.43142 3.43142
73 4S -0.14071 -0.19837 0.54613 -0.54613 0.54613
74 5PX -0.10665 -0.05073 0.11200 -0.11200 0.12773
75 5PY -0.10665 -0.05073 0.12773 -0.11200 0.11200
76 5PZ 0.10665 0.05073 -0.11200 0.12773 -0.11200
77 6PX -0.40394 -0.85525 0.96563 -0.96563 0.27306
78 6PY -0.40394 -0.85525 0.27306 -0.96563 0.96563
79 6PZ 0.40394 0.85525 -0.96563 0.27306 -0.96563
80 7PX -0.20530 -0.83800 0.38703 -0.38703 0.03284
81 7PY -0.20530 -0.83800 0.03284 -0.38703 0.38703
82 7PZ 0.20530 0.83800 -0.38703 0.03284 -0.38703
83 8D 0 0.00000 0.00000 -0.06216 -0.12432 -0.06216
84 8D+1 0.14286 0.04016 -0.00114 0.05098 -0.05098
85 8D-1 0.14286 0.04016 -0.05098 0.05098 -0.00114
86 8D+2 0.00000 0.00000 -0.10766 0.00000 0.10766
87 8D-2 -0.14286 -0.04016 0.05098 -0.00114 0.05098
88 9D 0 0.00000 0.00000 -0.12695 -0.25390 -0.12695
89 9D+1 -0.67472 -0.02245 -0.52598 -0.19055 0.19055
90 9D-1 -0.67472 -0.02245 0.19055 -0.19055 -0.52598
91 9D+2 0.00000 0.00000 -0.21988 0.00000 0.21988
92 9D-2 0.67472 0.02245 -0.19055 -0.52598 -0.19055
93 4 H 1S 0.21193 0.52908 -0.62517 -0.62517 0.62517
94 2S -7.62245 -4.70046 3.22950 3.22950 -3.22950
95 3S -4.91214 -4.89901 3.43142 3.43142 -3.43142
96 4S -0.14071 -0.19837 0.54613 0.54613 -0.54613
97 5PX 0.10665 0.05073 -0.11200 -0.11200 0.12773
98 5PY -0.10665 -0.05073 0.12773 0.11200 -0.11200
99 5PZ -0.10665 -0.05073 0.11200 0.12773 -0.11200
100 6PX 0.40394 0.85525 -0.96563 -0.96563 0.27306
101 6PY -0.40394 -0.85525 0.27306 0.96563 -0.96563
102 6PZ -0.40394 -0.85525 0.96563 0.27306 -0.96563
103 7PX 0.20530 0.83800 -0.38703 -0.38703 0.03284
104 7PY -0.20530 -0.83800 0.03284 0.38703 -0.38703
105 7PZ -0.20530 -0.83800 0.38703 0.03284 -0.38703
106 8D 0 0.00000 0.00000 -0.06216 0.12432 0.06216
107 8D+1 0.14286 0.04016 -0.00114 -0.05098 0.05098
108 8D-1 -0.14286 -0.04016 0.05098 0.05098 -0.00114
109 8D+2 0.00000 0.00000 -0.10766 0.00000 -0.10766
110 8D-2 0.14286 0.04016 -0.05098 -0.00114 0.05098
111 9D 0 0.00000 0.00000 -0.12695 0.25390 0.12695
112 9D+1 -0.67472 -0.02245 -0.52598 0.19055 -0.19055
113 9D-1 0.67472 0.02245 -0.19055 -0.19055 -0.52598
114 9D+2 0.00000 0.00000 -0.21988 0.00000 -0.21988
115 9D-2 -0.67472 -0.02245 0.19055 -0.52598 -0.19055
116 5 H 1S 0.21193 0.52908 0.62517 -0.62517 -0.62517
117 2S -7.62245 -4.70046 -3.22950 3.22950 3.22950
118 3S -4.91214 -4.89901 -3.43142 3.43142 3.43142
119 4S -0.14071 -0.19837 -0.54613 0.54613 0.54613
120 5PX -0.10665 -0.05073 -0.11200 0.11200 0.12773
121 5PY 0.10665 0.05073 0.12773 -0.11200 -0.11200
122 5PZ -0.10665 -0.05073 -0.11200 0.12773 0.11200
123 6PX -0.40394 -0.85525 -0.96563 0.96563 0.27306
124 6PY 0.40394 0.85525 0.27306 -0.96563 -0.96563
125 6PZ -0.40394 -0.85525 -0.96563 0.27306 0.96563
126 7PX -0.20530 -0.83800 -0.38703 0.38703 0.03284
127 7PY 0.20530 0.83800 0.03284 -0.38703 -0.38703
128 7PZ -0.20530 -0.83800 -0.38703 0.03284 0.38703
129 8D 0 0.00000 0.00000 0.06216 0.12432 -0.06216
130 8D+1 -0.14286 -0.04016 -0.00114 0.05098 0.05098
131 8D-1 0.14286 0.04016 0.05098 -0.05098 -0.00114
132 8D+2 0.00000 0.00000 0.10766 0.00000 0.10766
133 8D-2 0.14286 0.04016 0.05098 -0.00114 -0.05098
134 9D 0 0.00000 0.00000 0.12695 0.25390 -0.12695
135 9D+1 0.67472 0.02245 -0.52598 -0.19055 -0.19055
136 9D-1 -0.67472 -0.02245 -0.19055 0.19055 -0.52598
137 9D+2 0.00000 0.00000 0.21988 0.00000 0.21988
138 9D-2 -0.67472 -0.02245 -0.19055 -0.52598 0.19055
91 92 93 94 95
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 3.49073 3.49073 3.57238 3.57238 3.57238
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.94468
7 6PY 0.00000 0.00000 -0.94468 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.94468 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 5.08139
10 7PY 0.00000 0.00000 5.08139 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 5.08139 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 8.27973
13 8PY 0.00000 0.00000 8.27973 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 8.27973 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.82006
16 9PY 0.00000 0.00000 0.82006 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.82006 0.00000
18 10D 0 -0.03976 -0.98992 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.29545 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.29545
21 10D+2 -0.98992 0.03976 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.29545 0.00000
23 11D 0 0.11634 2.89619 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 3.43976 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 3.43976
26 11D+2 2.89619 -0.11634 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 3.43976 0.00000
28 12D 0 -0.02256 -0.56157 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 1.29847 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 1.29847
31 12D+2 -0.56157 0.02256 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 1.29847 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.58002 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.35519
35 13F-1 0.00000 0.00000 -0.35519 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.45854
39 13F-3 0.00000 0.00000 -0.45854 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 -1.97584 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.20995
42 14F-1 0.00000 0.00000 1.20995 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 -1.56204
46 14F-3 0.00000 0.00000 1.56204 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.01127 0.01127 0.01127
48 2S 0.00000 0.00000 -4.45160 -4.45160 -4.45160
49 3S 0.00000 0.00000 -5.17801 -5.17801 -5.17801
50 4S 0.00000 0.00000 -0.54415 -0.54415 -0.54415
51 5PX -0.16729 0.10575 0.00713 0.00713 0.16774
52 5PY 0.17523 0.09200 0.16774 0.00713 0.00713
53 5PZ -0.00794 -0.19775 0.00713 0.16774 0.00713
54 6PX -0.52816 0.33389 0.69420 0.69420 0.83557
55 6PY 0.55324 0.29045 0.83557 0.69420 0.69420
56 6PZ -0.02508 -0.62435 0.69420 0.83557 0.69420
57 7PX 0.13373 -0.08454 0.71393 0.71393 0.34454
58 7PY -0.14008 -0.07354 0.34454 0.71393 0.71393
59 7PZ 0.00635 0.15809 0.71393 0.34454 0.71393
60 8D 0 0.00922 0.22955 -0.00921 0.01841 -0.00921
61 8D+1 0.00582 0.00306 0.09234 -0.12377 -0.12377
62 8D-1 -0.00556 0.00351 -0.12377 -0.12377 0.09234
63 8D+2 0.22955 -0.00922 -0.01595 0.00000 0.01595
64 8D-2 -0.00026 -0.00657 -0.12377 0.09234 -0.12377
65 9D 0 0.00184 0.04579 -0.15149 0.30298 -0.15149
66 9D+1 0.22665 0.11899 0.00537 -0.07934 -0.07934
67 9D-1 -0.21638 0.13679 -0.07934 -0.07934 0.00537
68 9D+2 0.04579 -0.00184 -0.26238 0.00000 0.26238
69 9D-2 -0.01027 -0.25578 -0.07934 0.00537 -0.07934
70 3 H 1S 0.00000 0.00000 -0.01127 0.01127 -0.01127
71 2S 0.00000 0.00000 4.45160 -4.45160 4.45160
72 3S 0.00000 0.00000 5.17801 -5.17801 5.17801
73 4S 0.00000 0.00000 0.54415 -0.54415 0.54415
74 5PX 0.16729 -0.10575 0.00713 -0.00713 0.16774
75 5PY -0.17523 -0.09200 0.16774 -0.00713 0.00713
76 5PZ -0.00794 -0.19775 -0.00713 0.16774 -0.00713
77 6PX 0.52816 -0.33389 0.69420 -0.69420 0.83557
78 6PY -0.55324 -0.29045 0.83557 -0.69420 0.69420
79 6PZ -0.02508 -0.62435 -0.69420 0.83557 -0.69420
80 7PX -0.13373 0.08454 0.71393 -0.71393 0.34454
81 7PY 0.14008 0.07354 0.34454 -0.71393 0.71393
82 7PZ 0.00635 0.15809 -0.71393 0.34454 -0.71393
83 8D 0 0.00922 0.22955 0.00921 0.01841 0.00921
84 8D+1 -0.00582 -0.00306 0.09234 0.12377 -0.12377
85 8D-1 0.00556 -0.00351 -0.12377 0.12377 0.09234
86 8D+2 0.22955 -0.00922 0.01595 0.00000 -0.01595
87 8D-2 -0.00026 -0.00657 0.12377 0.09234 0.12377
88 9D 0 0.00184 0.04579 0.15149 0.30298 0.15149
89 9D+1 -0.22665 -0.11899 0.00537 0.07934 -0.07934
90 9D-1 0.21638 -0.13679 -0.07934 0.07934 0.00537
91 9D+2 0.04579 -0.00184 0.26238 0.00000 -0.26238
92 9D-2 -0.01027 -0.25578 0.07934 0.00537 0.07934
93 4 H 1S 0.00000 0.00000 -0.01127 -0.01127 0.01127
94 2S 0.00000 0.00000 4.45160 4.45160 -4.45160
95 3S 0.00000 0.00000 5.17801 5.17801 -5.17801
96 4S 0.00000 0.00000 0.54415 0.54415 -0.54415
97 5PX -0.16729 0.10575 -0.00713 -0.00713 0.16774
98 5PY -0.17523 -0.09200 0.16774 0.00713 -0.00713
99 5PZ 0.00794 0.19775 0.00713 0.16774 -0.00713
100 6PX -0.52816 0.33389 -0.69420 -0.69420 0.83557
101 6PY -0.55324 -0.29045 0.83557 0.69420 -0.69420
102 6PZ 0.02508 0.62435 0.69420 0.83557 -0.69420
103 7PX 0.13373 -0.08454 -0.71393 -0.71393 0.34454
104 7PY 0.14008 0.07354 0.34454 0.71393 -0.71393
105 7PZ -0.00635 -0.15809 0.71393 0.34454 -0.71393
106 8D 0 0.00922 0.22955 0.00921 -0.01841 -0.00921
107 8D+1 -0.00582 -0.00306 0.09234 -0.12377 0.12377
108 8D-1 -0.00556 0.00351 0.12377 0.12377 0.09234
109 8D+2 0.22955 -0.00922 0.01595 0.00000 0.01595
110 8D-2 0.00026 0.00657 -0.12377 0.09234 0.12377
111 9D 0 0.00184 0.04579 0.15149 -0.30298 -0.15149
112 9D+1 -0.22665 -0.11899 0.00537 -0.07934 0.07934
113 9D-1 -0.21638 0.13679 0.07934 0.07934 0.00537
114 9D+2 0.04579 -0.00184 0.26238 0.00000 0.26238
115 9D-2 0.01027 0.25578 -0.07934 0.00537 0.07934
116 5 H 1S 0.00000 0.00000 0.01127 -0.01127 -0.01127
117 2S 0.00000 0.00000 -4.45160 4.45160 4.45160
118 3S 0.00000 0.00000 -5.17801 5.17801 5.17801
119 4S 0.00000 0.00000 -0.54415 0.54415 0.54415
120 5PX 0.16729 -0.10575 -0.00713 0.00713 0.16774
121 5PY 0.17523 0.09200 0.16774 -0.00713 -0.00713
122 5PZ 0.00794 0.19775 -0.00713 0.16774 0.00713
123 6PX 0.52816 -0.33389 -0.69420 0.69420 0.83557
124 6PY 0.55324 0.29045 0.83557 -0.69420 -0.69420
125 6PZ 0.02508 0.62435 -0.69420 0.83557 0.69420
126 7PX -0.13373 0.08454 -0.71393 0.71393 0.34454
127 7PY -0.14008 -0.07354 0.34454 -0.71393 -0.71393
128 7PZ -0.00635 -0.15809 -0.71393 0.34454 0.71393
129 8D 0 0.00922 0.22955 -0.00921 -0.01841 0.00921
130 8D+1 0.00582 0.00306 0.09234 0.12377 0.12377
131 8D-1 0.00556 -0.00351 0.12377 -0.12377 0.09234
132 8D+2 0.22955 -0.00922 -0.01595 0.00000 -0.01595
133 8D-2 0.00026 0.00657 0.12377 0.09234 -0.12377
134 9D 0 0.00184 0.04579 -0.15149 -0.30298 0.15149
135 9D+1 0.22665 0.11899 0.00537 0.07934 0.07934
136 9D-1 0.21638 -0.13679 0.07934 -0.07934 0.00537
137 9D+2 0.04579 -0.00184 -0.26238 0.00000 -0.26238
138 9D-2 0.01027 0.25578 0.07934 0.00537 -0.07934
96 97 98 99 100
(T1)--V (T1)--V (T1)--V (T2)--V (T2)--V
Eigenvalues -- 3.57349 3.57349 3.57349 3.90532 3.90532
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.68388 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.68388
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 4.33080 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 4.33080
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -1.55621 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.55621
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.01247 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01247
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 1.01168 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 1.01168
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -1.75168 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.75168
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 -0.76146 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.76146
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.07881
34 13F+1 0.76890 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.76890 -0.04826 0.00000
36 13F+2 0.00000 0.97259 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.59559 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 -0.59559 -0.06231 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.85485
41 14F+1 -0.28140 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 -0.28140 -0.52348 0.00000
43 14F+2 0.00000 -0.35595 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.21797 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.21797 -0.67582 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.29550 0.29550
48 2S 0.00000 0.00000 0.00000 -0.76302 -0.76302
49 3S 0.00000 0.00000 0.00000 0.39485 0.39485
50 4S 0.00000 0.00000 0.00000 -0.10275 -0.10275
51 5PX 0.00000 0.12230 -0.12230 -0.11970 -0.11970
52 5PY -0.12230 -0.12230 0.00000 -0.18600 -0.11970
53 5PZ 0.12230 0.00000 0.12230 -0.11970 -0.18600
54 6PX 0.00000 -0.40069 0.40069 1.18826 1.18826
55 6PY 0.40069 0.40069 0.00000 0.30044 1.18826
56 6PZ -0.40069 0.00000 -0.40069 1.18826 0.30044
57 7PX 0.00000 -0.25075 0.25075 0.33121 0.33121
58 7PY 0.25075 0.25075 0.00000 0.09237 0.33121
59 7PZ -0.25075 0.00000 -0.25075 0.33121 0.09237
60 8D 0 -0.14247 0.00000 -0.14247 -0.05000 0.10001
61 8D+1 0.09078 0.09078 0.00000 0.07844 0.02530
62 8D-1 0.00000 -0.09078 0.09078 0.02530 0.02530
63 8D+2 -0.08225 -0.16451 0.08225 -0.08661 0.00000
64 8D-2 -0.09078 0.00000 -0.09078 0.02530 0.07844
65 9D 0 0.35807 0.00000 0.35807 -0.10509 0.21018
66 9D+1 0.22956 0.22956 0.00000 -0.64075 -0.28549
67 9D-1 0.00000 -0.22956 0.22956 -0.28549 -0.28549
68 9D+2 0.20673 0.41346 -0.20673 -0.18202 0.00000
69 9D-2 -0.22956 0.00000 -0.22956 -0.28549 -0.64075
70 3 H 1S 0.00000 0.00000 0.00000 -0.29550 0.29550
71 2S 0.00000 0.00000 0.00000 0.76302 -0.76302
72 3S 0.00000 0.00000 0.00000 -0.39485 0.39485
73 4S 0.00000 0.00000 0.00000 0.10275 -0.10275
74 5PX 0.00000 -0.12230 -0.12230 -0.11970 0.11970
75 5PY -0.12230 0.12230 0.00000 -0.18600 0.11970
76 5PZ -0.12230 0.00000 -0.12230 0.11970 -0.18600
77 6PX 0.00000 0.40069 0.40069 1.18826 -1.18826
78 6PY 0.40069 -0.40069 0.00000 0.30044 -1.18826
79 6PZ 0.40069 0.00000 0.40069 -1.18826 0.30044
80 7PX 0.00000 0.25075 0.25075 0.33121 -0.33121
81 7PY 0.25075 -0.25075 0.00000 0.09237 -0.33121
82 7PZ 0.25075 0.00000 0.25075 -0.33121 0.09237
83 8D 0 0.14247 0.00000 0.14247 0.05000 0.10001
84 8D+1 0.09078 -0.09078 0.00000 0.07844 -0.02530
85 8D-1 0.00000 0.09078 0.09078 0.02530 -0.02530
86 8D+2 0.08225 -0.16451 -0.08225 0.08661 0.00000
87 8D-2 0.09078 0.00000 0.09078 -0.02530 0.07844
88 9D 0 -0.35807 0.00000 -0.35807 0.10509 0.21018
89 9D+1 0.22956 -0.22956 0.00000 -0.64075 0.28549
90 9D-1 0.00000 0.22956 0.22956 -0.28549 0.28549
91 9D+2 -0.20673 0.41346 0.20673 0.18202 0.00000
92 9D-2 0.22956 0.00000 0.22956 0.28549 -0.64075
93 4 H 1S 0.00000 0.00000 0.00000 -0.29550 -0.29550
94 2S 0.00000 0.00000 0.00000 0.76302 0.76302
95 3S 0.00000 0.00000 0.00000 -0.39485 -0.39485
96 4S 0.00000 0.00000 0.00000 0.10275 0.10275
97 5PX 0.00000 -0.12230 0.12230 0.11970 0.11970
98 5PY 0.12230 -0.12230 0.00000 -0.18600 -0.11970
99 5PZ -0.12230 0.00000 0.12230 -0.11970 -0.18600
100 6PX 0.00000 0.40069 -0.40069 -1.18826 -1.18826
101 6PY -0.40069 0.40069 0.00000 0.30044 1.18826
102 6PZ 0.40069 0.00000 -0.40069 1.18826 0.30044
103 7PX 0.00000 0.25075 -0.25075 -0.33121 -0.33121
104 7PY -0.25075 0.25075 0.00000 0.09237 0.33121
105 7PZ 0.25075 0.00000 -0.25075 0.33121 0.09237
106 8D 0 -0.14247 0.00000 0.14247 0.05000 -0.10001
107 8D+1 -0.09078 0.09078 0.00000 0.07844 0.02530
108 8D-1 0.00000 0.09078 -0.09078 -0.02530 -0.02530
109 8D+2 -0.08225 0.16451 -0.08225 0.08661 0.00000
110 8D-2 0.09078 0.00000 -0.09078 0.02530 0.07844
111 9D 0 0.35807 0.00000 -0.35807 0.10509 -0.21018
112 9D+1 -0.22956 0.22956 0.00000 -0.64075 -0.28549
113 9D-1 0.00000 0.22956 -0.22956 0.28549 0.28549
114 9D+2 0.20673 -0.41346 0.20673 0.18202 0.00000
115 9D-2 0.22956 0.00000 -0.22956 -0.28549 -0.64075
116 5 H 1S 0.00000 0.00000 0.00000 0.29550 -0.29550
117 2S 0.00000 0.00000 0.00000 -0.76302 0.76302
118 3S 0.00000 0.00000 0.00000 0.39485 -0.39485
119 4S 0.00000 0.00000 0.00000 -0.10275 0.10275
120 5PX 0.00000 0.12230 0.12230 0.11970 -0.11970
121 5PY 0.12230 0.12230 0.00000 -0.18600 0.11970
122 5PZ 0.12230 0.00000 -0.12230 0.11970 -0.18600
123 6PX 0.00000 -0.40069 -0.40069 -1.18826 1.18826
124 6PY -0.40069 -0.40069 0.00000 0.30044 -1.18826
125 6PZ -0.40069 0.00000 0.40069 -1.18826 0.30044
126 7PX 0.00000 -0.25075 -0.25075 -0.33121 0.33121
127 7PY -0.25075 -0.25075 0.00000 0.09237 -0.33121
128 7PZ -0.25075 0.00000 0.25075 -0.33121 0.09237
129 8D 0 0.14247 0.00000 -0.14247 -0.05000 -0.10001
130 8D+1 -0.09078 -0.09078 0.00000 0.07844 -0.02530
131 8D-1 0.00000 -0.09078 -0.09078 -0.02530 0.02530
132 8D+2 0.08225 0.16451 0.08225 -0.08661 0.00000
133 8D-2 -0.09078 0.00000 0.09078 -0.02530 0.07844
134 9D 0 -0.35807 0.00000 0.35807 -0.10509 -0.21018
135 9D+1 -0.22956 -0.22956 0.00000 -0.64075 0.28549
136 9D-1 0.00000 -0.22956 -0.22956 0.28549 -0.28549
137 9D+2 -0.20673 -0.41346 -0.20673 -0.18202 0.00000
138 9D-2 -0.22956 0.00000 0.22956 0.28549 -0.64075
101 102 103 104 105
(T2)--V (T2)--V (T2)--V (T2)--V (T1)--V
Eigenvalues -- 3.90532 4.05013 4.05013 4.05013 4.06478
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -0.68388 0.00000 0.00000 -0.91729 0.00000
7 6PY 0.00000 -0.91729 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.91729 0.00000 0.00000
9 7PX 4.33080 0.00000 0.00000 8.57322 0.00000
10 7PY 0.00000 8.57322 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 8.57322 0.00000 0.00000
12 8PX -1.55621 0.00000 0.00000 10.13845 0.00000
13 8PY 0.00000 10.13845 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 10.13845 0.00000 0.00000
15 9PX -0.01247 0.00000 0.00000 0.52882 0.00000
16 9PY 0.00000 0.52882 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.52882 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.04473 0.00000 0.00000 0.00000
20 10D-1 1.01168 0.00000 0.00000 0.04473 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.04473 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 6.08288 0.00000 0.00000 0.00000
25 11D-1 -1.75168 0.00000 0.00000 6.08288 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 6.08288 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 1.68730 0.00000 0.00000 0.00000
30 12D-1 -0.76146 0.00000 0.00000 1.68730 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 1.68730 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.66470 0.00000 0.00000
34 13F+1 -0.04826 0.00000 0.00000 0.40705 0.00000
35 13F-1 0.00000 0.40705 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.14980
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.06231 0.00000 0.00000 -0.52549 0.00000
39 13F-3 0.00000 0.52549 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 -0.60872 0.00000 0.00000
41 14F+1 -0.52348 0.00000 0.00000 0.37276 0.00000
42 14F-1 0.00000 0.37276 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.26835
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.67582 0.00000 0.00000 -0.48124 0.00000
46 14F-3 0.00000 0.48124 0.00000 0.00000 0.00000
47 2 H 1S 0.29550 -0.18945 -0.18945 -0.18945 0.00000
48 2S -0.76302 -6.92965 -6.92965 -6.92965 0.00000
49 3S 0.39485 -9.60108 -9.60108 -9.60108 0.00000
50 4S -0.10275 -0.45216 -0.45216 -0.45216 0.00000
51 5PX -0.18600 -0.18146 -0.18146 0.02979 -0.10961
52 5PY -0.11970 0.02979 -0.18146 -0.18146 0.10961
53 5PZ -0.11970 -0.18146 0.02979 -0.18146 0.00000
54 6PX 0.30044 1.86116 1.86116 2.21716 0.34106
55 6PY 1.18826 2.21716 1.86116 1.86116 -0.34106
56 6PZ 1.18826 1.86116 2.21716 1.86116 0.00000
57 7PX 0.09237 1.33569 1.33569 1.79427 0.34626
58 7PY 0.33121 1.79427 1.33569 1.33569 -0.34626
59 7PZ 0.33121 1.33569 1.79427 1.33569 0.00000
60 8D 0 -0.05000 0.06606 -0.13212 0.06606 0.00000
61 8D+1 0.02530 -0.39146 -0.10820 -0.10820 0.37387
62 8D-1 0.07844 -0.10820 -0.10820 -0.39146 -0.37387
63 8D+2 0.08661 0.11442 0.00000 -0.11442 -0.10554
64 8D-2 0.02530 -0.10820 -0.39146 -0.10820 0.00000
65 9D 0 -0.10509 0.11595 -0.23190 0.11595 0.00000
66 9D+1 -0.28549 -0.10330 -0.29145 -0.29145 -0.31216
67 9D-1 -0.64075 -0.29145 -0.29145 -0.10330 0.31216
68 9D+2 0.18202 0.20083 0.00000 -0.20083 -0.13412
69 9D-2 -0.28549 -0.29145 -0.10330 -0.29145 0.00000
70 3 H 1S -0.29550 0.18945 -0.18945 0.18945 0.00000
71 2S 0.76302 6.92965 -6.92965 6.92965 0.00000
72 3S -0.39485 9.60108 -9.60108 9.60108 0.00000
73 4S 0.10275 0.45216 -0.45216 0.45216 0.00000
74 5PX -0.18600 -0.18146 0.18146 0.02979 0.10961
75 5PY -0.11970 0.02979 0.18146 -0.18146 -0.10961
76 5PZ 0.11970 0.18146 0.02979 0.18146 0.00000
77 6PX 0.30044 1.86116 -1.86116 2.21716 -0.34106
78 6PY 1.18826 2.21716 -1.86116 1.86116 0.34106
79 6PZ -1.18826 -1.86116 2.21716 -1.86116 0.00000
80 7PX 0.09237 1.33569 -1.33569 1.79427 -0.34626
81 7PY 0.33121 1.79427 -1.33569 1.33569 0.34626
82 7PZ -0.33121 -1.33569 1.79427 -1.33569 0.00000
83 8D 0 0.05000 -0.06606 -0.13212 -0.06606 0.00000
84 8D+1 0.02530 -0.39146 0.10820 -0.10820 -0.37387
85 8D-1 0.07844 -0.10820 0.10820 -0.39146 0.37387
86 8D+2 -0.08661 -0.11442 0.00000 0.11442 -0.10554
87 8D-2 -0.02530 0.10820 -0.39146 0.10820 0.00000
88 9D 0 0.10509 -0.11595 -0.23190 -0.11595 0.00000
89 9D+1 -0.28549 -0.10330 0.29145 -0.29145 0.31216
90 9D-1 -0.64075 -0.29145 0.29145 -0.10330 -0.31216
91 9D+2 -0.18202 -0.20083 0.00000 0.20083 -0.13412
92 9D-2 0.28549 0.29145 -0.10330 0.29145 0.00000
93 4 H 1S 0.29550 0.18945 0.18945 -0.18945 0.00000
94 2S -0.76302 6.92965 6.92965 -6.92965 0.00000
95 3S 0.39485 9.60108 9.60108 -9.60108 0.00000
96 4S -0.10275 0.45216 0.45216 -0.45216 0.00000
97 5PX -0.18600 0.18146 0.18146 0.02979 0.10961
98 5PY 0.11970 0.02979 -0.18146 0.18146 0.10961
99 5PZ 0.11970 -0.18146 0.02979 0.18146 0.00000
100 6PX 0.30044 -1.86116 -1.86116 2.21716 -0.34106
101 6PY -1.18826 2.21716 1.86116 -1.86116 -0.34106
102 6PZ -1.18826 1.86116 2.21716 -1.86116 0.00000
103 7PX 0.09237 -1.33569 -1.33569 1.79427 -0.34626
104 7PY -0.33121 1.79427 1.33569 -1.33569 -0.34626
105 7PZ -0.33121 1.33569 1.79427 -1.33569 0.00000
106 8D 0 -0.05000 -0.06606 0.13212 0.06606 0.00000
107 8D+1 -0.02530 -0.39146 -0.10820 0.10820 0.37387
108 8D-1 0.07844 0.10820 0.10820 -0.39146 0.37387
109 8D+2 0.08661 -0.11442 0.00000 -0.11442 0.10554
110 8D-2 -0.02530 -0.10820 -0.39146 0.10820 0.00000
111 9D 0 -0.10509 -0.11595 0.23190 0.11595 0.00000
112 9D+1 0.28549 -0.10330 -0.29145 0.29145 -0.31216
113 9D-1 -0.64075 0.29145 0.29145 -0.10330 -0.31216
114 9D+2 0.18202 -0.20083 0.00000 -0.20083 0.13412
115 9D-2 0.28549 -0.29145 -0.10330 0.29145 0.00000
116 5 H 1S -0.29550 -0.18945 0.18945 0.18945 0.00000
117 2S 0.76302 -6.92965 6.92965 6.92965 0.00000
118 3S -0.39485 -9.60108 9.60108 9.60108 0.00000
119 4S 0.10275 -0.45216 0.45216 0.45216 0.00000
120 5PX -0.18600 0.18146 -0.18146 0.02979 -0.10961
121 5PY 0.11970 0.02979 0.18146 0.18146 -0.10961
122 5PZ -0.11970 0.18146 0.02979 -0.18146 0.00000
123 6PX 0.30044 -1.86116 1.86116 2.21716 0.34106
124 6PY -1.18826 2.21716 -1.86116 -1.86116 0.34106
125 6PZ 1.18826 -1.86116 2.21716 1.86116 0.00000
126 7PX 0.09237 -1.33569 1.33569 1.79427 0.34626
127 7PY -0.33121 1.79427 -1.33569 -1.33569 0.34626
128 7PZ 0.33121 -1.33569 1.79427 1.33569 0.00000
129 8D 0 0.05000 0.06606 0.13212 -0.06606 0.00000
130 8D+1 -0.02530 -0.39146 0.10820 0.10820 -0.37387
131 8D-1 0.07844 0.10820 -0.10820 -0.39146 -0.37387
132 8D+2 -0.08661 0.11442 0.00000 0.11442 0.10554
133 8D-2 0.02530 0.10820 -0.39146 -0.10820 0.00000
134 9D 0 0.10509 0.11595 0.23190 -0.11595 0.00000
135 9D+1 0.28549 -0.10330 0.29145 0.29145 0.31216
136 9D-1 -0.64075 0.29145 -0.29145 -0.10330 0.31216
137 9D+2 -0.18202 0.20083 0.00000 0.20083 0.13412
138 9D-2 -0.28549 0.29145 -0.10330 -0.29145 0.00000
106 107 108 109 110
(T1)--V (T1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 4.06478 4.06478 4.11613 4.11613 4.24847
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.03412
2 2S 0.00000 0.00000 0.00000 0.00000 -1.13836
3 3S 0.00000 0.00000 0.00000 0.00000 -1.48007
4 4S 0.00000 0.00000 0.00000 0.00000 20.77676
5 5S 0.00000 0.00000 0.00000 0.00000 1.05650
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.01641 0.42477 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.42477 0.01641 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.04268 -1.10446 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -1.10446 -0.04268 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.08809 2.27969 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 2.27969 0.08809 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.11843 0.00000 0.00000 0.00000
35 13F-1 -0.11843 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.57813
38 13F+3 0.00000 -0.09174 0.00000 0.00000 0.00000
39 13F-3 0.09174 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 -0.21215 0.00000 0.00000 0.00000
42 14F-1 -0.21215 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.96603
45 14F+3 0.00000 -0.16433 0.00000 0.00000 0.00000
46 14F-3 0.16433 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
48 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
49 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
50 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
51 5PX 0.10961 0.00000 0.11936 -0.06289 0.17484
52 5PY 0.00000 0.10961 -0.11415 -0.07192 0.17484
53 5PZ -0.10961 -0.10961 -0.00521 0.13481 0.17484
54 6PX -0.34106 0.00000 0.15559 -0.08199 0.08701
55 6PY 0.00000 -0.34106 -0.14880 -0.09375 0.08701
56 6PZ 0.34106 0.34106 -0.00679 0.17574 0.08701
57 7PX -0.34626 0.00000 -0.68761 0.36234 0.37555
58 7PY 0.00000 -0.34626 0.65760 0.41432 0.37555
59 7PZ 0.34626 0.34626 0.03001 -0.77666 0.37555
60 8D 0 -0.09140 -0.09140 -0.01607 0.41594 0.00000
61 8D+1 0.00000 0.37387 -0.24123 -0.15199 0.19622
62 8D-1 0.37387 0.00000 0.25224 -0.13292 0.19622
63 8D+2 0.05277 -0.05277 0.41594 0.01607 0.00000
64 8D-2 -0.37387 -0.37387 -0.01101 0.28491 0.19622
65 9D 0 -0.11615 -0.11615 0.01496 -0.38716 0.00000
66 9D+1 0.00000 -0.31216 0.08839 0.05569 0.17230
67 9D-1 -0.31216 0.00000 -0.09242 0.04870 0.17230
68 9D+2 0.06706 -0.06706 -0.38716 -0.01496 0.00000
69 9D-2 0.31216 0.31216 0.00403 -0.10439 0.17230
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
71 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
72 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
73 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
74 5PX 0.10961 0.00000 -0.11936 0.06289 -0.17484
75 5PY 0.00000 0.10961 0.11415 0.07192 -0.17484
76 5PZ 0.10961 0.10961 -0.00521 0.13481 0.17484
77 6PX -0.34106 0.00000 -0.15559 0.08199 -0.08701
78 6PY 0.00000 -0.34106 0.14880 0.09375 -0.08701
79 6PZ -0.34106 -0.34106 -0.00679 0.17574 0.08701
80 7PX -0.34626 0.00000 0.68761 -0.36234 -0.37555
81 7PY 0.00000 -0.34626 -0.65760 -0.41432 -0.37555
82 7PZ -0.34626 -0.34626 0.03001 -0.77666 0.37555
83 8D 0 0.09140 0.09140 -0.01607 0.41594 0.00000
84 8D+1 0.00000 0.37387 0.24123 0.15199 -0.19622
85 8D-1 0.37387 0.00000 -0.25224 0.13292 -0.19622
86 8D+2 -0.05277 0.05277 0.41594 0.01607 0.00000
87 8D-2 0.37387 0.37387 -0.01101 0.28491 0.19622
88 9D 0 0.11615 0.11615 0.01496 -0.38716 0.00000
89 9D+1 0.00000 -0.31216 -0.08839 -0.05569 -0.17230
90 9D-1 -0.31216 0.00000 0.09242 -0.04870 -0.17230
91 9D+2 -0.06706 0.06706 -0.38716 -0.01496 0.00000
92 9D-2 -0.31216 -0.31216 0.00403 -0.10439 0.17230
93 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
94 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
95 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
96 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
97 5PX -0.10961 0.00000 0.11936 -0.06289 0.17484
98 5PY 0.00000 -0.10961 0.11415 0.07192 -0.17484
99 5PZ -0.10961 0.10961 0.00521 -0.13481 -0.17484
100 6PX 0.34106 0.00000 0.15559 -0.08199 0.08701
101 6PY 0.00000 0.34106 0.14880 0.09375 -0.08701
102 6PZ 0.34106 -0.34106 0.00679 -0.17574 -0.08701
103 7PX 0.34626 0.00000 -0.68761 0.36234 0.37555
104 7PY 0.00000 0.34626 -0.65760 -0.41432 -0.37555
105 7PZ 0.34626 -0.34626 -0.03001 0.77666 -0.37555
106 8D 0 0.09140 -0.09140 -0.01607 0.41594 0.00000
107 8D+1 0.00000 -0.37387 0.24123 0.15199 -0.19622
108 8D-1 -0.37387 0.00000 0.25224 -0.13292 0.19622
109 8D+2 -0.05277 -0.05277 0.41594 0.01607 0.00000
110 8D-2 -0.37387 0.37387 0.01101 -0.28491 -0.19622
111 9D 0 0.11615 -0.11615 0.01496 -0.38716 0.00000
112 9D+1 0.00000 0.31216 -0.08839 -0.05569 -0.17230
113 9D-1 0.31216 0.00000 -0.09242 0.04870 0.17230
114 9D+2 -0.06706 -0.06706 -0.38716 -0.01496 0.00000
115 9D-2 0.31216 -0.31216 -0.00403 0.10439 -0.17230
116 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.53546
117 2S 0.00000 0.00000 0.00000 0.00000 -4.37702
118 3S 0.00000 0.00000 0.00000 0.00000 -2.79571
119 4S 0.00000 0.00000 0.00000 0.00000 -0.05547
120 5PX -0.10961 0.00000 -0.11936 0.06289 -0.17484
121 5PY 0.00000 -0.10961 -0.11415 -0.07192 0.17484
122 5PZ 0.10961 -0.10961 0.00521 -0.13481 -0.17484
123 6PX 0.34106 0.00000 -0.15559 0.08199 -0.08701
124 6PY 0.00000 0.34106 -0.14880 -0.09375 0.08701
125 6PZ -0.34106 0.34106 0.00679 -0.17574 -0.08701
126 7PX 0.34626 0.00000 0.68761 -0.36234 -0.37555
127 7PY 0.00000 0.34626 0.65760 0.41432 0.37555
128 7PZ -0.34626 0.34626 -0.03001 0.77666 -0.37555
129 8D 0 -0.09140 0.09140 -0.01607 0.41594 0.00000
130 8D+1 0.00000 -0.37387 -0.24123 -0.15199 0.19622
131 8D-1 -0.37387 0.00000 -0.25224 0.13292 -0.19622
132 8D+2 0.05277 0.05277 0.41594 0.01607 0.00000
133 8D-2 0.37387 -0.37387 0.01101 -0.28491 -0.19622
134 9D 0 -0.11615 0.11615 0.01496 -0.38716 0.00000
135 9D+1 0.00000 0.31216 0.08839 0.05569 0.17230
136 9D-1 0.31216 0.00000 0.09242 -0.04870 -0.17230
137 9D+2 0.06706 0.06706 -0.38716 -0.01496 0.00000
138 9D-2 -0.31216 0.31216 -0.00403 0.10439 -0.17230
111 112 113 114 115
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
Eigenvalues -- 4.56510 4.56510 4.56510 4.75490 4.75490
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.27866 0.00000 0.00000
7 6PY -0.27866 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.27866 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 4.13676 0.00000 0.00000
10 7PY 4.13676 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 4.13676 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.67818 0.00000 0.00000
13 8PY 0.67818 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.67818 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.21413 0.00000 0.00000
16 9PY -0.21413 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.21413 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.05363 -0.73956
19 10D+1 -0.17331 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.17331 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.73956 -0.05363
22 10D-2 0.00000 -0.17331 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.30066 4.14635
24 11D+1 3.17055 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 3.17055 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 4.14635 0.30066
27 11D-2 0.00000 3.17055 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.16264 2.24295
29 12D+1 1.28186 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 1.28186 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 2.24295 0.16264
32 12D-2 0.00000 1.28186 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.78669 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.48175 0.00000 0.00000
35 13F-1 0.48175 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 -0.62193 0.00000 0.00000
39 13F-3 0.62193 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 -0.40411 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.24747 0.00000 0.00000
42 14F-1 0.24747 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.31948 0.00000 0.00000
46 14F-3 0.31948 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.15457 -0.15457 -0.15457 0.00000 0.00000
48 2S -3.31233 -3.31233 -3.31233 0.00000 0.00000
49 3S -2.32142 -2.32142 -2.32142 0.00000 0.00000
50 4S 0.07363 0.07363 0.07363 0.00000 0.00000
51 5PX 0.06869 0.06869 -0.17368 0.49585 -0.24026
52 5PY -0.17368 0.06869 0.06869 -0.45600 -0.30928
53 5PZ 0.06869 -0.17368 0.06869 -0.03985 0.54955
54 6PX 0.73035 0.73035 1.48694 -1.51939 0.73623
55 6PY 1.48694 0.73035 0.73035 1.39729 0.94772
56 6PZ 0.73035 1.48694 0.73035 0.12211 -1.68395
57 7PX 0.03905 0.03905 0.91886 -0.97931 0.47453
58 7PY 0.91886 0.03905 0.03905 0.90061 0.61085
59 7PZ 0.03905 0.91886 0.03905 0.07870 -1.08538
60 8D 0 -0.20656 0.41313 -0.20656 -0.00374 0.05157
61 8D+1 0.09390 -0.24467 -0.24467 0.13017 0.08829
62 8D-1 -0.24467 -0.24467 0.09390 -0.14154 0.06858
63 8D+2 -0.35778 0.00000 0.35778 0.05157 0.00374
64 8D-2 -0.24467 0.09390 -0.24467 0.01138 -0.15687
65 9D 0 0.20359 -0.40717 0.20359 -0.04040 0.55716
66 9D+1 -0.15563 -0.16251 -0.16251 0.34262 0.23238
67 9D-1 -0.16251 -0.16251 -0.15563 -0.37256 0.18052
68 9D+2 0.35262 0.00000 -0.35262 0.55716 0.04040
69 9D-2 -0.16251 -0.15563 -0.16251 0.02994 -0.41291
70 3 H 1S 0.15457 -0.15457 0.15457 0.00000 0.00000
71 2S 3.31233 -3.31233 3.31233 0.00000 0.00000
72 3S 2.32142 -2.32142 2.32142 0.00000 0.00000
73 4S -0.07363 0.07363 -0.07363 0.00000 0.00000
74 5PX 0.06869 -0.06869 -0.17368 -0.49585 0.24026
75 5PY -0.17368 -0.06869 0.06869 0.45600 0.30928
76 5PZ -0.06869 -0.17368 -0.06869 -0.03985 0.54955
77 6PX 0.73035 -0.73035 1.48694 1.51939 -0.73623
78 6PY 1.48694 -0.73035 0.73035 -1.39729 -0.94772
79 6PZ -0.73035 1.48694 -0.73035 0.12211 -1.68395
80 7PX 0.03905 -0.03905 0.91886 0.97931 -0.47453
81 7PY 0.91886 -0.03905 0.03905 -0.90061 -0.61085
82 7PZ -0.03905 0.91886 -0.03905 0.07870 -1.08538
83 8D 0 0.20656 0.41313 0.20656 -0.00374 0.05157
84 8D+1 0.09390 0.24467 -0.24467 -0.13017 -0.08829
85 8D-1 -0.24467 0.24467 0.09390 0.14154 -0.06858
86 8D+2 0.35778 0.00000 -0.35778 0.05157 0.00374
87 8D-2 0.24467 0.09390 0.24467 0.01138 -0.15687
88 9D 0 -0.20359 -0.40717 -0.20359 -0.04040 0.55716
89 9D+1 -0.15563 0.16251 -0.16251 -0.34262 -0.23238
90 9D-1 -0.16251 0.16251 -0.15563 0.37256 -0.18052
91 9D+2 -0.35262 0.00000 0.35262 0.55716 0.04040
92 9D-2 0.16251 -0.15563 0.16251 0.02994 -0.41291
93 4 H 1S 0.15457 0.15457 -0.15457 0.00000 0.00000
94 2S 3.31233 3.31233 -3.31233 0.00000 0.00000
95 3S 2.32142 2.32142 -2.32142 0.00000 0.00000
96 4S -0.07363 -0.07363 0.07363 0.00000 0.00000
97 5PX -0.06869 -0.06869 -0.17368 0.49585 -0.24026
98 5PY -0.17368 0.06869 -0.06869 0.45600 0.30928
99 5PZ 0.06869 -0.17368 -0.06869 0.03985 -0.54955
100 6PX -0.73035 -0.73035 1.48694 -1.51939 0.73623
101 6PY 1.48694 0.73035 -0.73035 -1.39729 -0.94772
102 6PZ 0.73035 1.48694 -0.73035 -0.12211 1.68395
103 7PX -0.03905 -0.03905 0.91886 -0.97931 0.47453
104 7PY 0.91886 0.03905 -0.03905 -0.90061 -0.61085
105 7PZ 0.03905 0.91886 -0.03905 -0.07870 1.08538
106 8D 0 0.20656 -0.41313 -0.20656 -0.00374 0.05157
107 8D+1 0.09390 -0.24467 0.24467 -0.13017 -0.08829
108 8D-1 0.24467 0.24467 0.09390 -0.14154 0.06858
109 8D+2 0.35778 0.00000 0.35778 0.05157 0.00374
110 8D-2 -0.24467 0.09390 0.24467 -0.01138 0.15687
111 9D 0 -0.20359 0.40717 0.20359 -0.04040 0.55716
112 9D+1 -0.15563 -0.16251 0.16251 -0.34262 -0.23238
113 9D-1 0.16251 0.16251 -0.15563 -0.37256 0.18052
114 9D+2 -0.35262 0.00000 -0.35262 0.55716 0.04040
115 9D-2 -0.16251 -0.15563 0.16251 -0.02994 0.41291
116 5 H 1S -0.15457 0.15457 0.15457 0.00000 0.00000
117 2S -3.31233 3.31233 3.31233 0.00000 0.00000
118 3S -2.32142 2.32142 2.32142 0.00000 0.00000
119 4S 0.07363 -0.07363 -0.07363 0.00000 0.00000
120 5PX -0.06869 0.06869 -0.17368 -0.49585 0.24026
121 5PY -0.17368 -0.06869 -0.06869 -0.45600 -0.30928
122 5PZ -0.06869 -0.17368 0.06869 0.03985 -0.54955
123 6PX -0.73035 0.73035 1.48694 1.51939 -0.73623
124 6PY 1.48694 -0.73035 -0.73035 1.39729 0.94772
125 6PZ -0.73035 1.48694 0.73035 -0.12211 1.68395
126 7PX -0.03905 0.03905 0.91886 0.97931 -0.47453
127 7PY 0.91886 -0.03905 -0.03905 0.90061 0.61085
128 7PZ -0.03905 0.91886 0.03905 -0.07870 1.08538
129 8D 0 -0.20656 -0.41313 0.20656 -0.00374 0.05157
130 8D+1 0.09390 0.24467 0.24467 0.13017 0.08829
131 8D-1 0.24467 -0.24467 0.09390 0.14154 -0.06858
132 8D+2 -0.35778 0.00000 -0.35778 0.05157 0.00374
133 8D-2 0.24467 0.09390 -0.24467 -0.01138 0.15687
134 9D 0 0.20359 0.40717 -0.20359 -0.04040 0.55716
135 9D+1 -0.15563 0.16251 0.16251 0.34262 0.23238
136 9D-1 0.16251 -0.16251 -0.15563 0.37256 -0.18052
137 9D+2 0.35262 0.00000 0.35262 0.55716 0.04040
138 9D-2 0.16251 -0.15563 -0.16251 -0.02994 0.41291
116 117 118 119 120
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
Eigenvalues -- 4.79414 4.79414 4.79414 4.85248 4.85248
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.69509 0.00000 0.00000
7 6PY -0.69509 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.69509 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 3.58266 0.00000 0.00000
10 7PY 3.58266 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 3.58266 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -1.45839 0.00000 0.00000
13 8PY -1.45839 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -1.45839 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.52265 0.00000 0.00000
16 9PY -0.52265 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.52265 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 -0.20903 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.20903 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.20903 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 4.84448 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 4.84448 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 4.84448 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 -0.01484 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 -0.01484 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 -0.01484 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.06295 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 -0.03855 0.00000 0.00000
35 13F-1 -0.03855 0.00000 0.00000 0.00000 0.60433
36 13F+2 0.00000 0.00000 0.00000 0.76443 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.04976 0.00000 0.00000
39 13F-3 -0.04976 0.00000 0.00000 0.00000 -0.46811
40 14F 0 0.00000 -1.68276 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 1.03048 0.00000 0.00000
42 14F-1 1.03048 0.00000 0.00000 0.00000 1.18103
43 14F+2 0.00000 0.00000 0.00000 1.49390 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -1.33034 0.00000 0.00000
46 14F-3 1.33034 0.00000 0.00000 0.00000 -0.91482
47 2 H 1S -0.30366 -0.30366 -0.30366 0.00000 0.00000
48 2S -3.84065 -3.84065 -3.84065 0.00000 0.00000
49 3S 0.54286 0.54286 0.54286 0.00000 0.00000
50 4S 0.24484 0.24484 0.24484 0.00000 0.00000
51 5PX 0.37637 0.37637 -0.39265 0.33708 -0.33708
52 5PY -0.39265 0.37637 0.37637 -0.33708 0.00000
53 5PZ 0.37637 -0.39265 0.37637 0.00000 0.33708
54 6PX 0.08146 0.08146 2.08375 -1.29905 1.29905
55 6PY 2.08375 0.08146 0.08146 1.29905 0.00000
56 6PZ 0.08146 2.08375 0.08146 0.00000 -1.29905
57 7PX -0.10299 -0.10299 0.38819 -0.22962 0.22962
58 7PY 0.38819 -0.10299 -0.10299 0.22962 0.00000
59 7PZ -0.10299 0.38819 -0.10299 0.00000 -0.22962
60 8D 0 0.06395 -0.12790 0.06395 0.00000 0.51910
61 8D+1 -0.10318 0.10910 0.10910 0.16743 0.00000
62 8D-1 0.10910 0.10910 -0.10318 -0.16743 0.16743
63 8D+2 0.11077 0.00000 -0.11077 0.59940 -0.29970
64 8D-2 0.10910 -0.10318 0.10910 0.00000 -0.16743
65 9D 0 0.14208 -0.28415 0.14208 0.00000 0.36121
66 9D+1 0.29655 -0.32744 -0.32744 0.12023 0.00000
67 9D-1 -0.32744 -0.32744 0.29655 -0.12023 0.12023
68 9D+2 0.24608 0.00000 -0.24608 0.41709 -0.20855
69 9D-2 -0.32744 0.29655 -0.32744 0.00000 -0.12023
70 3 H 1S 0.30366 -0.30366 0.30366 0.00000 0.00000
71 2S 3.84065 -3.84065 3.84065 0.00000 0.00000
72 3S -0.54286 0.54286 -0.54286 0.00000 0.00000
73 4S -0.24484 0.24484 -0.24484 0.00000 0.00000
74 5PX 0.37637 -0.37637 -0.39265 -0.33708 -0.33708
75 5PY -0.39265 -0.37637 0.37637 0.33708 0.00000
76 5PZ -0.37637 -0.39265 -0.37637 0.00000 -0.33708
77 6PX 0.08146 -0.08146 2.08375 1.29905 1.29905
78 6PY 2.08375 -0.08146 0.08146 -1.29905 0.00000
79 6PZ -0.08146 2.08375 -0.08146 0.00000 1.29905
80 7PX -0.10299 0.10299 0.38819 0.22962 0.22962
81 7PY 0.38819 0.10299 -0.10299 -0.22962 0.00000
82 7PZ 0.10299 0.38819 0.10299 0.00000 0.22962
83 8D 0 -0.06395 -0.12790 -0.06395 0.00000 -0.51910
84 8D+1 -0.10318 -0.10910 0.10910 -0.16743 0.00000
85 8D-1 0.10910 -0.10910 -0.10318 0.16743 0.16743
86 8D+2 -0.11077 0.00000 0.11077 0.59940 0.29970
87 8D-2 -0.10910 -0.10318 -0.10910 0.00000 0.16743
88 9D 0 -0.14208 -0.28415 -0.14208 0.00000 -0.36121
89 9D+1 0.29655 0.32744 -0.32744 -0.12023 0.00000
90 9D-1 -0.32744 0.32744 0.29655 0.12023 0.12023
91 9D+2 -0.24608 0.00000 0.24608 0.41709 0.20855
92 9D-2 0.32744 0.29655 0.32744 0.00000 0.12023
93 4 H 1S 0.30366 0.30366 -0.30366 0.00000 0.00000
94 2S 3.84065 3.84065 -3.84065 0.00000 0.00000
95 3S -0.54286 -0.54286 0.54286 0.00000 0.00000
96 4S -0.24484 -0.24484 0.24484 0.00000 0.00000
97 5PX -0.37637 -0.37637 -0.39265 -0.33708 0.33708
98 5PY -0.39265 0.37637 -0.37637 -0.33708 0.00000
99 5PZ 0.37637 -0.39265 -0.37637 0.00000 0.33708
100 6PX -0.08146 -0.08146 2.08375 1.29905 -1.29905
101 6PY 2.08375 0.08146 -0.08146 1.29905 0.00000
102 6PZ 0.08146 2.08375 -0.08146 0.00000 -1.29905
103 7PX 0.10299 0.10299 0.38819 0.22962 -0.22962
104 7PY 0.38819 -0.10299 0.10299 0.22962 0.00000
105 7PZ -0.10299 0.38819 0.10299 0.00000 -0.22962
106 8D 0 -0.06395 0.12790 0.06395 0.00000 -0.51910
107 8D+1 -0.10318 0.10910 -0.10910 0.16743 0.00000
108 8D-1 -0.10910 -0.10910 -0.10318 0.16743 -0.16743
109 8D+2 -0.11077 0.00000 -0.11077 -0.59940 0.29970
110 8D-2 0.10910 -0.10318 -0.10910 0.00000 -0.16743
111 9D 0 -0.14208 0.28415 0.14208 0.00000 -0.36121
112 9D+1 0.29655 -0.32744 0.32744 0.12023 0.00000
113 9D-1 0.32744 0.32744 0.29655 0.12023 -0.12023
114 9D+2 -0.24608 0.00000 -0.24608 -0.41709 0.20855
115 9D-2 -0.32744 0.29655 0.32744 0.00000 -0.12023
116 5 H 1S -0.30366 0.30366 0.30366 0.00000 0.00000
117 2S -3.84065 3.84065 3.84065 0.00000 0.00000
118 3S 0.54286 -0.54286 -0.54286 0.00000 0.00000
119 4S 0.24484 -0.24484 -0.24484 0.00000 0.00000
120 5PX -0.37637 0.37637 -0.39265 0.33708 0.33708
121 5PY -0.39265 -0.37637 -0.37637 0.33708 0.00000
122 5PZ -0.37637 -0.39265 0.37637 0.00000 -0.33708
123 6PX -0.08146 0.08146 2.08375 -1.29905 -1.29905
124 6PY 2.08375 -0.08146 -0.08146 -1.29905 0.00000
125 6PZ -0.08146 2.08375 0.08146 0.00000 1.29905
126 7PX 0.10299 -0.10299 0.38819 -0.22962 -0.22962
127 7PY 0.38819 0.10299 0.10299 -0.22962 0.00000
128 7PZ 0.10299 0.38819 -0.10299 0.00000 0.22962
129 8D 0 0.06395 0.12790 -0.06395 0.00000 0.51910
130 8D+1 -0.10318 -0.10910 -0.10910 -0.16743 0.00000
131 8D-1 -0.10910 0.10910 -0.10318 -0.16743 -0.16743
132 8D+2 0.11077 0.00000 0.11077 -0.59940 -0.29970
133 8D-2 -0.10910 -0.10318 0.10910 0.00000 0.16743
134 9D 0 0.14208 0.28415 -0.14208 0.00000 0.36121
135 9D+1 0.29655 0.32744 0.32744 -0.12023 0.00000
136 9D-1 0.32744 -0.32744 0.29655 -0.12023 -0.12023
137 9D+2 0.24608 0.00000 0.24608 -0.41709 -0.20855
138 9D-2 0.32744 0.29655 -0.32744 0.00000 0.12023
121 122 123 124 125
(T1)--V (T2)--V (T2)--V (T2)--V (A1)--V
Eigenvalues -- 4.85248 5.17961 5.17961 5.17961 5.29349
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.31268
2 2S 0.00000 0.00000 0.00000 0.00000 0.30551
3 3S 0.00000 0.00000 0.00000 0.00000 0.10623
4 4S 0.00000 0.00000 0.00000 0.00000 10.69693
5 5S 0.00000 0.00000 0.00000 0.00000 0.65478
6 6PX 0.00000 0.00000 0.00000 0.44827 0.00000
7 6PY 0.00000 0.44827 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.44827 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.04457 0.00000
10 7PY 0.00000 0.04457 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.04457 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -1.80686 0.00000
13 8PY 0.00000 -1.80686 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -1.80686 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.27968 0.00000
16 9PY 0.00000 -0.27968 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.27968 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.30858 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.30858 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.30858 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 2.61681 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 2.61681 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 2.61681 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 -0.20773 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -0.20773 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 -0.20773 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.16932 0.00000 0.00000
34 13F+1 0.60433 0.00000 0.00000 0.10369 0.00000
35 13F-1 0.00000 0.10369 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.99541
38 13F+3 0.46811 0.00000 0.00000 -0.13386 0.00000
39 13F-3 0.00000 0.13386 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 -1.33788 0.00000 0.00000
41 14F+1 1.18103 0.00000 0.00000 0.81928 0.00000
42 14F-1 0.00000 0.81928 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.64135
45 14F+3 0.91482 0.00000 0.00000 -1.05769 0.00000
46 14F-3 0.00000 1.05769 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.04053 0.04053 0.04053 -0.19484
48 2S 0.00000 -1.96397 -1.96397 -1.96397 -2.91759
49 3S 0.00000 0.10238 0.10238 0.10238 -1.30087
50 4S 0.00000 0.11108 0.11108 0.11108 -0.01438
51 5PX 0.00000 -0.04528 -0.04528 -0.43746 0.47265
52 5PY -0.33708 -0.43746 -0.04528 -0.04528 0.47265
53 5PZ 0.33708 -0.04528 -0.43746 -0.04528 0.47265
54 6PX 0.00000 0.07716 0.07716 2.01967 0.17262
55 6PY 1.29905 2.01967 0.07716 0.07716 0.17262
56 6PZ -1.29905 0.07716 2.01967 0.07716 0.17262
57 7PX 0.00000 0.02145 0.02145 0.40014 0.00806
58 7PY 0.22962 0.40014 0.02145 0.02145 0.00806
59 7PZ -0.22962 0.02145 0.40014 0.02145 0.00806
60 8D 0 0.51910 0.21583 -0.43165 0.21583 0.00000
61 8D+1 0.16743 0.11771 -0.35634 -0.35634 -0.29991
62 8D-1 0.00000 -0.35634 -0.35634 0.11771 -0.29991
63 8D+2 0.29970 0.37382 0.00000 -0.37382 0.00000
64 8D-2 -0.16743 -0.35634 0.11771 -0.35634 -0.29991
65 9D 0 0.36121 0.08217 -0.16434 0.08217 0.00000
66 9D+1 0.12023 0.18050 -0.32975 -0.32975 0.30374
67 9D-1 0.00000 -0.32975 -0.32975 0.18050 0.30374
68 9D+2 0.20855 0.14232 0.00000 -0.14232 0.00000
69 9D-2 -0.12023 -0.32975 0.18050 -0.32975 0.30374
70 3 H 1S 0.00000 -0.04053 0.04053 -0.04053 -0.19484
71 2S 0.00000 1.96397 -1.96397 1.96397 -2.91759
72 3S 0.00000 -0.10238 0.10238 -0.10238 -1.30087
73 4S 0.00000 -0.11108 0.11108 -0.11108 -0.01438
74 5PX 0.00000 -0.04528 0.04528 -0.43746 -0.47265
75 5PY -0.33708 -0.43746 0.04528 -0.04528 -0.47265
76 5PZ -0.33708 0.04528 -0.43746 0.04528 0.47265
77 6PX 0.00000 0.07716 -0.07716 2.01967 -0.17262
78 6PY 1.29905 2.01967 -0.07716 0.07716 -0.17262
79 6PZ 1.29905 -0.07716 2.01967 -0.07716 0.17262
80 7PX 0.00000 0.02145 -0.02145 0.40014 -0.00806
81 7PY 0.22962 0.40014 -0.02145 0.02145 -0.00806
82 7PZ 0.22962 -0.02145 0.40014 -0.02145 0.00806
83 8D 0 -0.51910 -0.21583 -0.43165 -0.21583 0.00000
84 8D+1 0.16743 0.11771 0.35634 -0.35634 0.29991
85 8D-1 0.00000 -0.35634 0.35634 0.11771 0.29991
86 8D+2 -0.29970 -0.37382 0.00000 0.37382 0.00000
87 8D-2 0.16743 0.35634 0.11771 0.35634 -0.29991
88 9D 0 -0.36121 -0.08217 -0.16434 -0.08217 0.00000
89 9D+1 0.12023 0.18050 0.32975 -0.32975 -0.30374
90 9D-1 0.00000 -0.32975 0.32975 0.18050 -0.30374
91 9D+2 -0.20855 -0.14232 0.00000 0.14232 0.00000
92 9D-2 0.12023 0.32975 0.18050 0.32975 0.30374
93 4 H 1S 0.00000 -0.04053 -0.04053 0.04053 -0.19484
94 2S 0.00000 1.96397 1.96397 -1.96397 -2.91759
95 3S 0.00000 -0.10238 -0.10238 0.10238 -1.30087
96 4S 0.00000 -0.11108 -0.11108 0.11108 -0.01438
97 5PX 0.00000 0.04528 0.04528 -0.43746 0.47265
98 5PY 0.33708 -0.43746 -0.04528 0.04528 -0.47265
99 5PZ -0.33708 -0.04528 -0.43746 0.04528 -0.47265
100 6PX 0.00000 -0.07716 -0.07716 2.01967 0.17262
101 6PY -1.29905 2.01967 0.07716 -0.07716 -0.17262
102 6PZ 1.29905 0.07716 2.01967 -0.07716 -0.17262
103 7PX 0.00000 -0.02145 -0.02145 0.40014 0.00806
104 7PY -0.22962 0.40014 0.02145 -0.02145 -0.00806
105 7PZ 0.22962 0.02145 0.40014 -0.02145 -0.00806
106 8D 0 0.51910 -0.21583 0.43165 0.21583 0.00000
107 8D+1 -0.16743 0.11771 -0.35634 0.35634 0.29991
108 8D-1 0.00000 0.35634 0.35634 0.11771 -0.29991
109 8D+2 0.29970 -0.37382 0.00000 -0.37382 0.00000
110 8D-2 0.16743 -0.35634 0.11771 0.35634 0.29991
111 9D 0 0.36121 -0.08217 0.16434 0.08217 0.00000
112 9D+1 -0.12023 0.18050 -0.32975 0.32975 -0.30374
113 9D-1 0.00000 0.32975 0.32975 0.18050 0.30374
114 9D+2 0.20855 -0.14232 0.00000 -0.14232 0.00000
115 9D-2 0.12023 -0.32975 0.18050 0.32975 -0.30374
116 5 H 1S 0.00000 0.04053 -0.04053 -0.04053 -0.19484
117 2S 0.00000 -1.96397 1.96397 1.96397 -2.91759
118 3S 0.00000 0.10238 -0.10238 -0.10238 -1.30087
119 4S 0.00000 0.11108 -0.11108 -0.11108 -0.01438
120 5PX 0.00000 0.04528 -0.04528 -0.43746 -0.47265
121 5PY 0.33708 -0.43746 0.04528 0.04528 0.47265
122 5PZ 0.33708 0.04528 -0.43746 -0.04528 -0.47265
123 6PX 0.00000 -0.07716 0.07716 2.01967 -0.17262
124 6PY -1.29905 2.01967 -0.07716 -0.07716 0.17262
125 6PZ -1.29905 -0.07716 2.01967 0.07716 -0.17262
126 7PX 0.00000 -0.02145 0.02145 0.40014 -0.00806
127 7PY -0.22962 0.40014 -0.02145 -0.02145 0.00806
128 7PZ -0.22962 -0.02145 0.40014 0.02145 -0.00806
129 8D 0 -0.51910 0.21583 0.43165 -0.21583 0.00000
130 8D+1 -0.16743 0.11771 0.35634 0.35634 -0.29991
131 8D-1 0.00000 0.35634 -0.35634 0.11771 0.29991
132 8D+2 -0.29970 0.37382 0.00000 0.37382 0.00000
133 8D-2 -0.16743 0.35634 0.11771 -0.35634 0.29991
134 9D 0 -0.36121 0.08217 0.16434 -0.08217 0.00000
135 9D+1 -0.12023 0.18050 0.32975 0.32975 0.30374
136 9D-1 0.00000 0.32975 -0.32975 0.18050 -0.30374
137 9D+2 -0.20855 0.14232 0.00000 0.14232 0.00000
138 9D-2 -0.12023 0.32975 0.18050 -0.32975 -0.30374
126 127 128 129 130
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
Eigenvalues -- 5.62909 5.62909 5.62909 5.79966 5.79966
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.02235 0.60785
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.60785 0.02235
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.15620 4.24840
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 4.24840 0.15620
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.02572 0.69948
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.69948 0.02572
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 1.26011 0.00000 0.00000
35 13F-1 0.00000 1.26011 0.00000 0.00000 0.00000
36 13F+2 1.59393 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.97608 0.00000 0.00000
39 13F-3 0.00000 -0.97608 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 -0.76609 0.00000 0.00000
42 14F-1 0.00000 -0.76609 0.00000 0.00000 0.00000
43 14F+2 -0.96904 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.59341 0.00000 0.00000
46 14F-3 0.00000 0.59341 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.47282 0.47282 0.00000 0.01961 -0.01038
52 5PY 0.47282 0.00000 0.47282 -0.01879 -0.01179
53 5PZ 0.00000 -0.47282 -0.47282 -0.00082 0.02217
54 6PX 0.40649 -0.40649 0.00000 -1.35972 0.71976
55 6PY -0.40649 0.00000 -0.40649 1.30319 0.81767
56 6PZ 0.00000 0.40649 0.40649 0.05653 -1.53743
57 7PX 0.20527 -0.20527 0.00000 -0.32022 0.16951
58 7PY -0.20527 0.00000 -0.20527 0.30691 0.19257
59 7PZ 0.00000 0.20527 0.20527 0.01331 -0.36207
60 8D 0 0.00000 0.46381 0.46381 -0.01928 0.52441
61 8D+1 0.09533 0.00000 0.09533 0.48441 0.30394
62 8D-1 -0.09533 0.09533 0.00000 -0.50542 0.26754
63 8D+2 0.53556 -0.26778 0.26778 0.52441 0.01928
64 8D-2 0.00000 -0.09533 -0.09533 0.02101 -0.57148
65 9D 0 0.00000 -0.26362 -0.26362 -0.01152 0.31324
66 9D+1 0.00372 0.00000 0.00372 0.21233 0.13322
67 9D-1 -0.00372 0.00372 0.00000 -0.22154 0.11727
68 9D+2 -0.30441 0.15220 -0.15220 0.31324 0.01152
69 9D-2 0.00000 -0.00372 -0.00372 0.00921 -0.25049
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
71 2S 0.00000 0.00000 0.00000 0.00000 0.00000
72 3S 0.00000 0.00000 0.00000 0.00000 0.00000
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
74 5PX 0.47282 0.47282 0.00000 -0.01961 0.01038
75 5PY -0.47282 0.00000 0.47282 0.01879 0.01179
76 5PZ 0.00000 0.47282 0.47282 -0.00082 0.02217
77 6PX -0.40649 -0.40649 0.00000 1.35972 -0.71976
78 6PY 0.40649 0.00000 -0.40649 -1.30319 -0.81767
79 6PZ 0.00000 -0.40649 -0.40649 0.05653 -1.53743
80 7PX -0.20527 -0.20527 0.00000 0.32022 -0.16951
81 7PY 0.20527 0.00000 -0.20527 -0.30691 -0.19257
82 7PZ 0.00000 -0.20527 -0.20527 0.01331 -0.36207
83 8D 0 0.00000 -0.46381 -0.46381 -0.01928 0.52441
84 8D+1 -0.09533 0.00000 0.09533 -0.48441 -0.30394
85 8D-1 0.09533 0.09533 0.00000 0.50542 -0.26754
86 8D+2 0.53556 0.26778 -0.26778 0.52441 0.01928
87 8D-2 0.00000 0.09533 0.09533 0.02101 -0.57148
88 9D 0 0.00000 0.26362 0.26362 -0.01152 0.31324
89 9D+1 -0.00372 0.00000 0.00372 -0.21233 -0.13322
90 9D-1 0.00372 0.00372 0.00000 0.22154 -0.11727
91 9D+2 -0.30441 -0.15220 0.15220 0.31324 0.01152
92 9D-2 0.00000 0.00372 0.00372 0.00921 -0.25049
93 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
94 2S 0.00000 0.00000 0.00000 0.00000 0.00000
95 3S 0.00000 0.00000 0.00000 0.00000 0.00000
96 4S 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.47282 -0.47282 0.00000 0.01961 -0.01038
98 5PY 0.47282 0.00000 -0.47282 0.01879 0.01179
99 5PZ 0.00000 -0.47282 0.47282 0.00082 -0.02217
100 6PX -0.40649 0.40649 0.00000 -1.35972 0.71976
101 6PY -0.40649 0.00000 0.40649 -1.30319 -0.81767
102 6PZ 0.00000 0.40649 -0.40649 -0.05653 1.53743
103 7PX -0.20527 0.20527 0.00000 -0.32022 0.16951
104 7PY -0.20527 0.00000 0.20527 -0.30691 -0.19257
105 7PZ 0.00000 0.20527 -0.20527 -0.01331 0.36207
106 8D 0 0.00000 -0.46381 0.46381 -0.01928 0.52441
107 8D+1 0.09533 0.00000 -0.09533 -0.48441 -0.30394
108 8D-1 0.09533 -0.09533 0.00000 -0.50542 0.26754
109 8D+2 -0.53556 0.26778 0.26778 0.52441 0.01928
110 8D-2 0.00000 -0.09533 0.09533 -0.02101 0.57148
111 9D 0 0.00000 0.26362 -0.26362 -0.01152 0.31324
112 9D+1 0.00372 0.00000 -0.00372 -0.21233 -0.13322
113 9D-1 0.00372 -0.00372 0.00000 -0.22154 0.11727
114 9D+2 0.30441 -0.15220 -0.15220 0.31324 0.01152
115 9D-2 0.00000 -0.00372 0.00372 -0.00921 0.25049
116 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
117 2S 0.00000 0.00000 0.00000 0.00000 0.00000
118 3S 0.00000 0.00000 0.00000 0.00000 0.00000
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
120 5PX -0.47282 -0.47282 0.00000 -0.01961 0.01038
121 5PY -0.47282 0.00000 -0.47282 -0.01879 -0.01179
122 5PZ 0.00000 0.47282 -0.47282 0.00082 -0.02217
123 6PX 0.40649 0.40649 0.00000 1.35972 -0.71976
124 6PY 0.40649 0.00000 0.40649 1.30319 0.81767
125 6PZ 0.00000 -0.40649 0.40649 -0.05653 1.53743
126 7PX 0.20527 0.20527 0.00000 0.32022 -0.16951
127 7PY 0.20527 0.00000 0.20527 0.30691 0.19257
128 7PZ 0.00000 -0.20527 0.20527 -0.01331 0.36207
129 8D 0 0.00000 0.46381 -0.46381 -0.01928 0.52441
130 8D+1 -0.09533 0.00000 -0.09533 0.48441 0.30394
131 8D-1 -0.09533 -0.09533 0.00000 0.50542 -0.26754
132 8D+2 -0.53556 -0.26778 -0.26778 0.52441 0.01928
133 8D-2 0.00000 0.09533 -0.09533 -0.02101 0.57148
134 9D 0 0.00000 -0.26362 0.26362 -0.01152 0.31324
135 9D+1 -0.00372 0.00000 -0.00372 0.21233 0.13322
136 9D-1 -0.00372 -0.00372 0.00000 0.22154 -0.11727
137 9D+2 0.30441 0.15220 0.15220 0.31324 0.01152
138 9D-2 0.00000 0.00372 -0.00372 -0.00921 0.25049
131 132 133 134 135
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
Eigenvalues -- 5.81258 6.21072 6.21072 6.21072 6.60429
1 1 C 1S 0.00553 0.00000 0.00000 0.00000 0.00000
2 2S 1.32819 0.00000 0.00000 0.00000 0.00000
3 3S 1.09981 0.00000 0.00000 0.00000 0.00000
4 4S 20.35188 0.00000 0.00000 0.00000 0.00000
5 5S 2.99235 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.26440 0.00000 0.00000
7 6PY 0.00000 0.26440 0.00000 0.00000 -0.20497
8 6PZ 0.00000 0.00000 0.00000 0.26440 0.00000
9 7PX 0.00000 0.00000 4.17960 0.00000 0.00000
10 7PY 0.00000 4.17960 0.00000 0.00000 10.66412
11 7PZ 0.00000 0.00000 0.00000 4.17960 0.00000
12 8PX 0.00000 0.00000 0.82046 0.00000 0.00000
13 8PY 0.00000 0.82046 0.00000 0.00000 7.72310
14 8PZ 0.00000 0.00000 0.00000 0.82046 0.00000
15 9PX 0.00000 0.00000 0.05179 0.00000 0.00000
16 9PY 0.00000 0.05179 0.00000 0.00000 0.66403
17 9PZ 0.00000 0.00000 0.00000 0.05179 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.23384 0.00000 0.00000 1.81661
20 10D-1 0.00000 0.00000 0.23384 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.23384 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -2.28591 0.00000 0.00000 4.60654
25 11D-1 0.00000 0.00000 -2.28591 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -2.28591 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 -0.33086 0.00000 0.00000 1.45742
30 12D-1 0.00000 0.00000 -0.33086 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 -0.33086 0.00000
33 13F 0 0.00000 0.00000 0.00000 1.09151 0.00000
34 13F+1 0.00000 0.00000 -0.66841 0.00000 0.00000
35 13F-1 0.00000 -0.66841 0.00000 0.00000 0.55922
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 -1.23061 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.86291 0.00000 0.00000
39 13F-3 0.00000 -0.86291 0.00000 0.00000 0.72195
40 14F 0 0.00000 0.00000 0.00000 1.12002 0.00000
41 14F+1 0.00000 0.00000 -0.68587 0.00000 0.00000
42 14F-1 0.00000 -0.68587 0.00000 0.00000 -0.09246
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 1.22071 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.88545 0.00000 0.00000
46 14F-3 0.00000 -0.88545 0.00000 0.00000 -0.11937
47 2 H 1S 0.87892 0.82197 0.82197 0.82197 0.01368
48 2S -3.98335 -1.09852 -1.09852 -1.09852 -7.57938
49 3S -3.83110 -1.71280 -1.71280 -1.71280 -5.71936
50 4S -0.20153 -0.10205 -0.10205 -0.10205 -0.49606
51 5PX -0.26290 -0.15950 -0.37466 -0.15950 0.37812
52 5PY -0.26290 -0.37466 -0.15950 -0.15950 0.45322
53 5PZ -0.26290 -0.15950 -0.15950 -0.37466 0.37812
54 6PX 0.87356 1.53549 0.09581 1.53549 2.17545
55 6PY 0.87356 0.09581 1.53549 1.53549 2.01994
56 6PZ 0.87356 1.53549 1.53549 0.09581 2.17545
57 7PX 0.48309 0.48748 0.43615 0.48748 0.78474
58 7PY 0.48309 0.43615 0.48748 0.48748 0.73530
59 7PZ 0.48309 0.48748 0.48748 0.43615 0.78474
60 8D 0 0.00000 -0.18093 -0.18093 0.36186 0.01319
61 8D+1 -0.24636 -0.64530 -0.05731 -0.05731 -0.50407
62 8D-1 -0.24636 -0.05731 -0.64530 -0.05731 -0.51884
63 8D+2 0.00000 -0.31338 0.31338 0.00000 0.02284
64 8D-2 -0.24636 -0.05731 -0.05731 -0.64530 -0.51884
65 9D 0 0.00000 -0.06930 -0.06930 0.13860 0.07422
66 9D+1 0.00108 -0.40609 -0.20232 -0.20232 -0.38868
67 9D-1 0.00108 -0.20232 -0.40609 -0.20232 -0.14679
68 9D+2 0.00000 -0.12003 0.12003 0.00000 0.12856
69 9D-2 0.00108 -0.20232 -0.20232 -0.40609 -0.14679
70 3 H 1S 0.87892 -0.82197 -0.82197 0.82197 -0.01368
71 2S -3.98335 1.09852 1.09852 -1.09852 7.57938
72 3S -3.83110 1.71280 1.71280 -1.71280 5.71936
73 4S -0.20153 0.10205 0.10205 -0.10205 0.49606
74 5PX 0.26290 -0.15950 -0.37466 0.15950 0.37812
75 5PY 0.26290 -0.37466 -0.15950 0.15950 0.45322
76 5PZ -0.26290 0.15950 0.15950 -0.37466 -0.37812
77 6PX -0.87356 1.53549 0.09581 -1.53549 2.17545
78 6PY -0.87356 0.09581 1.53549 -1.53549 2.01994
79 6PZ 0.87356 -1.53549 -1.53549 0.09581 -2.17545
80 7PX -0.48309 0.48748 0.43615 -0.48748 0.78474
81 7PY -0.48309 0.43615 0.48748 -0.48748 0.73530
82 7PZ 0.48309 -0.48748 -0.48748 0.43615 -0.78474
83 8D 0 0.00000 0.18093 0.18093 0.36186 -0.01319
84 8D+1 0.24636 -0.64530 -0.05731 0.05731 -0.50407
85 8D-1 0.24636 -0.05731 -0.64530 0.05731 -0.51884
86 8D+2 0.00000 0.31338 -0.31338 0.00000 -0.02284
87 8D-2 -0.24636 0.05731 0.05731 -0.64530 0.51884
88 9D 0 0.00000 0.06930 0.06930 0.13860 -0.07422
89 9D+1 -0.00108 -0.40609 -0.20232 0.20232 -0.38868
90 9D-1 -0.00108 -0.20232 -0.40609 0.20232 -0.14679
91 9D+2 0.00000 0.12003 -0.12003 0.00000 -0.12856
92 9D-2 0.00108 0.20232 0.20232 -0.40609 0.14679
93 4 H 1S 0.87892 -0.82197 0.82197 -0.82197 -0.01368
94 2S -3.98335 1.09852 -1.09852 1.09852 7.57938
95 3S -3.83110 1.71280 -1.71280 1.71280 5.71936
96 4S -0.20153 0.10205 -0.10205 0.10205 0.49606
97 5PX -0.26290 0.15950 -0.37466 0.15950 -0.37812
98 5PY 0.26290 -0.37466 0.15950 -0.15950 0.45322
99 5PZ 0.26290 -0.15950 0.15950 -0.37466 0.37812
100 6PX 0.87356 -1.53549 0.09581 -1.53549 -2.17545
101 6PY -0.87356 0.09581 -1.53549 1.53549 2.01994
102 6PZ -0.87356 1.53549 -1.53549 0.09581 2.17545
103 7PX 0.48309 -0.48748 0.43615 -0.48748 -0.78474
104 7PY -0.48309 0.43615 -0.48748 0.48748 0.73530
105 7PZ -0.48309 0.48748 -0.48748 0.43615 0.78474
106 8D 0 0.00000 0.18093 -0.18093 -0.36186 -0.01319
107 8D+1 0.24636 -0.64530 0.05731 -0.05731 -0.50407
108 8D-1 -0.24636 0.05731 -0.64530 0.05731 0.51884
109 8D+2 0.00000 0.31338 0.31338 0.00000 -0.02284
110 8D-2 0.24636 -0.05731 0.05731 -0.64530 -0.51884
111 9D 0 0.00000 0.06930 -0.06930 -0.13860 -0.07422
112 9D+1 -0.00108 -0.40609 0.20232 -0.20232 -0.38868
113 9D-1 0.00108 0.20232 -0.40609 0.20232 0.14679
114 9D+2 0.00000 0.12003 0.12003 0.00000 -0.12856
115 9D-2 -0.00108 -0.20232 0.20232 -0.40609 -0.14679
116 5 H 1S 0.87892 0.82197 -0.82197 -0.82197 0.01368
117 2S -3.98335 -1.09852 1.09852 1.09852 -7.57938
118 3S -3.83110 -1.71280 1.71280 1.71280 -5.71936
119 4S -0.20153 -0.10205 0.10205 0.10205 -0.49606
120 5PX 0.26290 0.15950 -0.37466 -0.15950 -0.37812
121 5PY -0.26290 -0.37466 0.15950 0.15950 0.45322
122 5PZ 0.26290 0.15950 -0.15950 -0.37466 -0.37812
123 6PX -0.87356 -1.53549 0.09581 1.53549 -2.17545
124 6PY 0.87356 0.09581 -1.53549 -1.53549 2.01994
125 6PZ -0.87356 -1.53549 1.53549 0.09581 -2.17545
126 7PX -0.48309 -0.48748 0.43615 0.48748 -0.78474
127 7PY 0.48309 0.43615 -0.48748 -0.48748 0.73530
128 7PZ -0.48309 -0.48748 0.48748 0.43615 -0.78474
129 8D 0 0.00000 -0.18093 0.18093 -0.36186 0.01319
130 8D+1 -0.24636 -0.64530 0.05731 0.05731 -0.50407
131 8D-1 0.24636 0.05731 -0.64530 -0.05731 0.51884
132 8D+2 0.00000 -0.31338 -0.31338 0.00000 0.02284
133 8D-2 0.24636 0.05731 -0.05731 -0.64530 0.51884
134 9D 0 0.00000 -0.06930 0.06930 -0.13860 0.07422
135 9D+1 0.00108 -0.40609 0.20232 0.20232 -0.38868
136 9D-1 -0.00108 0.20232 -0.40609 -0.20232 0.14679
137 9D+2 0.00000 -0.12003 -0.12003 0.00000 0.12856
138 9D-2 -0.00108 0.20232 -0.20232 -0.40609 0.14679
136 137 138
(T2)--V (T2)--V (A1)--V
Eigenvalues -- 6.60429 6.60429 17.61719
1 1 C 1S 0.00000 0.00000 2.84050
2 2S 0.00000 0.00000 15.05967
3 3S 0.00000 0.00000 -2.07932
4 4S 0.00000 0.00000 9.97985
5 5S 0.00000 0.00000 0.84872
6 6PX 0.00000 -0.20497 0.00000
7 6PY 0.00000 0.00000 0.00000
8 6PZ -0.20497 0.00000 0.00000
9 7PX 0.00000 10.66412 0.00000
10 7PY 0.00000 0.00000 0.00000
11 7PZ 10.66412 0.00000 0.00000
12 8PX 0.00000 7.72310 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 7.72310 0.00000 0.00000
15 9PX 0.00000 0.66403 0.00000
16 9PY 0.00000 0.00000 0.00000
17 9PZ 0.66403 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000
20 10D-1 0.00000 1.81661 0.00000
21 10D+2 0.00000 0.00000 0.00000
22 10D-2 1.81661 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000
25 11D-1 0.00000 4.60654 0.00000
26 11D+2 0.00000 0.00000 0.00000
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Alpha Density Matrix:
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3 3S 0.02450 0.04092 0.01047
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6 6PX 0.05474
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117 2S -0.00018 0.00026 -0.00026 0.00000 -0.00007
118 3S 0.00003 0.00002 -0.00002 0.00000 0.00008
119 4S 0.00001 0.00000 0.00000 0.00000 0.00002
120 5PX -0.00001 0.00002 -0.00001 0.00000 0.00000
121 5PY 0.00001 -0.00001 0.00002 0.00000 0.00000
122 5PZ -0.00001 0.00001 -0.00001 0.00000 0.00000
123 6PX 0.00000 0.00002 0.00000 -0.00001 0.00001
124 6PY 0.00000 0.00000 0.00002 -0.00001 -0.00001
125 6PZ 0.00000 -0.00001 0.00001 0.00000 -0.00001
126 7PX 0.00002 -0.00001 0.00001 0.00000 0.00002
127 7PY -0.00002 0.00001 -0.00001 0.00000 -0.00002
128 7PZ 0.00002 -0.00001 0.00001 0.00000 0.00002
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 -0.00001 0.00001 0.00000 -0.00001
136 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00001
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00000
116 117 118 119 120
116 5 H 1S 0.03734
117 2S 0.04674 0.05858
118 3S -0.00689 -0.00881 0.00184
119 4S -0.00280 -0.00356 0.00067 0.00025
120 5PX 0.00184 0.00229 -0.00031 -0.00013 0.00011
121 5PY -0.00184 -0.00229 0.00031 0.00013 -0.00008
122 5PZ 0.00184 0.00229 -0.00031 -0.00013 0.00008
123 6PX -0.00007 -0.00010 0.00006 0.00002 0.00004
124 6PY 0.00007 0.00010 -0.00006 -0.00002 0.00002
125 6PZ -0.00007 -0.00010 0.00006 0.00002 -0.00002
126 7PX -0.00362 -0.00457 0.00077 0.00030 -0.00017
127 7PY 0.00362 0.00457 -0.00077 -0.00030 0.00017
128 7PZ -0.00362 -0.00457 0.00077 0.00030 -0.00017
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00039 0.00049 -0.00007 -0.00003 0.00002
131 8D-1 -0.00039 -0.00049 0.00007 0.00003 -0.00002
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
133 8D-2 -0.00039 -0.00049 0.00007 0.00003 -0.00002
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 -0.00049 -0.00060 0.00005 0.00002 -0.00002
136 9D-1 0.00049 0.00060 -0.00005 -0.00002 0.00003
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00049 0.00060 -0.00005 -0.00002 0.00002
121 122 123 124 125
121 5PY 0.00011
122 5PZ -0.00008 0.00011
123 6PX 0.00002 -0.00002 0.00012
124 6PY 0.00004 0.00002 0.00005 0.00012
125 6PZ 0.00002 0.00004 -0.00005 0.00005 0.00012
126 7PX 0.00017 -0.00017 0.00001 -0.00001 0.00001
127 7PY -0.00017 0.00017 -0.00001 0.00001 -0.00001
128 7PZ 0.00017 -0.00017 0.00001 -0.00001 0.00001
129 8D 0 0.00000 0.00001 -0.00001 0.00001 0.00002
130 8D+1 -0.00002 0.00002 0.00000 0.00001 0.00000
131 8D-1 0.00002 -0.00002 0.00001 0.00000 0.00000
132 8D+2 0.00001 0.00000 0.00002 0.00002 0.00000
133 8D-2 0.00002 -0.00002 0.00000 0.00000 0.00001
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
135 9D+1 0.00003 -0.00002 0.00000 0.00001 0.00000
136 9D-1 -0.00002 0.00002 0.00001 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00001 0.00001 0.00000
138 9D-2 -0.00002 0.00003 0.00000 0.00000 0.00001
126 127 128 129 130
126 7PX 0.00037
127 7PY -0.00037 0.00037
128 7PZ 0.00037 -0.00037 0.00037
129 8D 0 0.00000 0.00000 0.00000 0.00000
130 8D+1 -0.00004 0.00004 -0.00004 0.00000 0.00001
131 8D-1 0.00004 -0.00004 0.00004 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00004 -0.00004 0.00004 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00004 -0.00004 0.00004 0.00000 0.00000
136 9D-1 -0.00004 0.00004 -0.00004 0.00000 0.00001
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 -0.00004 0.00004 -0.00004 0.00000 0.00001
131 132 133 134 135
131 8D-1 0.00001
132 8D+2 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00001
134 9D 0 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00001 0.00000 0.00001 0.00000 0.00001
136 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
136 137 138
136 9D-1 0.00001
137 9D+2 0.00000 0.00000
138 9D-2 0.00001 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98953
2 2S -0.08307 0.19430
3 3S 0.02450 0.04092 0.01047
4 4S -0.03360 0.09443 0.02018 0.04594
5 5S 0.00097 -0.00019 0.00000 -0.00009 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 -0.00027 0.00327 0.00074 0.00160 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 -0.00157 0.00057 0.00006 0.00027 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
48 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
49 3S -0.00256 0.00285 0.00054 0.00138 0.00000
50 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
51 5PX 0.00105 -0.00219 -0.00046 -0.00106 0.00000
52 5PY 0.00105 -0.00219 -0.00046 -0.00106 0.00000
53 5PZ 0.00105 -0.00219 -0.00046 -0.00106 0.00000
54 6PX 0.00053 -0.00068 -0.00013 -0.00033 0.00000
55 6PY 0.00053 -0.00068 -0.00013 -0.00033 0.00000
56 6PZ 0.00053 -0.00068 -0.00013 -0.00033 0.00000
57 7PX -0.00026 0.00182 0.00041 0.00089 0.00000
58 7PY -0.00026 0.00182 0.00041 0.00089 0.00000
59 7PZ -0.00026 0.00182 0.00041 0.00089 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 -0.00033 0.00042 0.00008 0.00020 0.00000
62 8D-1 -0.00033 0.00042 0.00008 0.00020 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 -0.00033 0.00042 0.00008 0.00020 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
67 9D-1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00027 -0.00121 -0.00027 -0.00059 0.00000
70 3 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
71 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
72 3S -0.00256 0.00285 0.00054 0.00138 0.00000
73 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
74 5PX -0.00105 0.00219 0.00046 0.00106 0.00000
75 5PY -0.00105 0.00219 0.00046 0.00106 0.00000
76 5PZ 0.00105 -0.00219 -0.00046 -0.00106 0.00000
77 6PX -0.00053 0.00068 0.00013 0.00033 0.00000
78 6PY -0.00053 0.00068 0.00013 0.00033 0.00000
79 6PZ 0.00053 -0.00068 -0.00013 -0.00033 0.00000
80 7PX 0.00026 -0.00182 -0.00041 -0.00089 0.00000
81 7PY 0.00026 -0.00182 -0.00041 -0.00089 0.00000
82 7PZ -0.00026 0.00182 0.00041 0.00089 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
85 8D-1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 -0.00033 0.00042 0.00008 0.00020 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 -0.00027 0.00121 0.00027 0.00059 0.00000
90 9D-1 -0.00027 0.00121 0.00027 0.00059 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00027 -0.00121 -0.00027 -0.00059 0.00000
93 4 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
94 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
95 3S -0.00256 0.00285 0.00054 0.00138 0.00000
96 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
97 5PX 0.00105 -0.00219 -0.00046 -0.00106 0.00000
98 5PY -0.00105 0.00219 0.00046 0.00106 0.00000
99 5PZ -0.00105 0.00219 0.00046 0.00106 0.00000
100 6PX 0.00053 -0.00068 -0.00013 -0.00033 0.00000
101 6PY -0.00053 0.00068 0.00013 0.00033 0.00000
102 6PZ -0.00053 0.00068 0.00013 0.00033 0.00000
103 7PX -0.00026 0.00182 0.00041 0.00089 0.00000
104 7PY 0.00026 -0.00182 -0.00041 -0.00089 0.00000
105 7PZ 0.00026 -0.00182 -0.00041 -0.00089 0.00000
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
108 8D-1 -0.00033 0.00042 0.00008 0.00020 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00033 -0.00042 -0.00008 -0.00020 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 -0.00027 0.00121 0.00027 0.00059 0.00000
113 9D-1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 -0.00027 0.00121 0.00027 0.00059 0.00000
116 5 H 1S -0.01437 0.03612 0.00765 0.01756 -0.00003
117 2S -0.01568 0.04200 0.00895 0.02043 -0.00004
118 3S -0.00256 0.00285 0.00054 0.00138 0.00000
119 4S -0.00007 -0.00007 -0.00002 -0.00004 0.00000
120 5PX -0.00105 0.00219 0.00046 0.00106 0.00000
121 5PY 0.00105 -0.00219 -0.00046 -0.00106 0.00000
122 5PZ -0.00105 0.00219 0.00046 0.00106 0.00000
123 6PX -0.00053 0.00068 0.00013 0.00033 0.00000
124 6PY 0.00053 -0.00068 -0.00013 -0.00033 0.00000
125 6PZ -0.00053 0.00068 0.00013 0.00033 0.00000
126 7PX 0.00026 -0.00182 -0.00041 -0.00089 0.00000
127 7PY -0.00026 0.00182 0.00041 0.00089 0.00000
128 7PZ 0.00026 -0.00182 -0.00041 -0.00089 0.00000
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 -0.00033 0.00042 0.00008 0.00020 0.00000
131 8D-1 0.00033 -0.00042 -0.00008 -0.00020 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00033 -0.00042 -0.00008 -0.00020 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00027 -0.00121 -0.00027 -0.00059 0.00000
136 9D-1 -0.00027 0.00121 0.00027 0.00059 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 -0.00027 0.00121 0.00027 0.00059 0.00000
6 7 8 9 10
6 6PX 0.05474
7 6PY 0.00000 0.05474
8 6PZ 0.00000 0.00000 0.05474
9 7PX 0.07226 0.00000 0.00000 0.09540
10 7PY 0.00000 0.07226 0.00000 0.00000 0.09540
11 7PZ 0.00000 0.00000 0.07226 0.00000 0.00000
12 8PX 0.05803 0.00000 0.00000 0.07661 0.00000
13 8PY 0.00000 0.05803 0.00000 0.00000 0.07661
14 8PZ 0.00000 0.00000 0.05803 0.00000 0.00000
15 9PX 0.00423 0.00000 0.00000 0.00559 0.00000
16 9PY 0.00000 0.00423 0.00000 0.00000 0.00559
17 9PZ 0.00000 0.00000 0.00423 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00431 0.00000 0.00000 0.00569
20 10D-1 0.00431 0.00000 0.00000 0.00569 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00431 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.01049 0.00000 0.00000 0.01385
25 11D-1 0.01049 0.00000 0.00000 0.01385 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.01049 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00679 0.00000 0.00000 0.00896
30 12D-1 0.00679 0.00000 0.00000 0.00896 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00679 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00039 0.00000 0.00000
34 13F+1 0.00024 0.00000 0.00000 0.00032 0.00000
35 13F-1 0.00000 0.00024 0.00000 0.00000 0.00032
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.00031 0.00000 0.00000 -0.00041 0.00000
39 13F-3 0.00000 0.00031 0.00000 0.00000 0.00041
40 14F 0 0.00000 0.00000 -0.00155 0.00000 0.00000
41 14F+1 0.00095 0.00000 0.00000 0.00125 0.00000
42 14F-1 0.00000 0.00095 0.00000 0.00000 0.00125
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.00123 0.00000 0.00000 -0.00162 0.00000
46 14F-3 0.00000 0.00123 0.00000 0.00000 0.00162
47 2 H 1S 0.02364 0.02364 0.02364 0.03121 0.03121
48 2S 0.03005 0.03005 0.03005 0.03967 0.03967
49 3S -0.00572 -0.00572 -0.00572 -0.00755 -0.00755
50 4S -0.00215 -0.00215 -0.00215 -0.00284 -0.00284
51 5PX -0.00035 -0.00148 -0.00148 -0.00046 -0.00195
52 5PY -0.00148 -0.00035 -0.00148 -0.00195 -0.00046
53 5PZ -0.00148 -0.00148 -0.00035 -0.00195 -0.00195
54 6PX 0.00219 -0.00087 -0.00087 0.00288 -0.00115
55 6PY -0.00087 0.00219 -0.00087 -0.00115 0.00288
56 6PZ -0.00087 -0.00087 0.00219 -0.00115 -0.00115
57 7PX 0.00252 0.00254 0.00254 0.00333 0.00336
58 7PY 0.00254 0.00252 0.00254 0.00336 0.00333
59 7PZ 0.00254 0.00254 0.00252 0.00336 0.00336
60 8D 0 0.00017 0.00017 -0.00033 0.00022 0.00022
61 8D+1 0.00015 0.00043 0.00015 0.00019 0.00057
62 8D-1 0.00043 0.00015 0.00015 0.00057 0.00019
63 8D+2 -0.00029 0.00029 0.00000 -0.00038 0.00038
64 8D-2 0.00015 0.00015 0.00043 0.00019 0.00019
65 9D 0 0.00008 0.00008 -0.00016 0.00011 0.00011
66 9D+1 -0.00031 -0.00001 -0.00031 -0.00040 -0.00001
67 9D-1 -0.00001 -0.00031 -0.00031 -0.00001 -0.00040
68 9D+2 -0.00014 0.00014 0.00000 -0.00019 0.00019
69 9D-2 -0.00031 -0.00031 -0.00001 -0.00040 -0.00040
70 3 H 1S -0.02364 -0.02364 0.02364 -0.03121 -0.03121
71 2S -0.03005 -0.03005 0.03005 -0.03967 -0.03967
72 3S 0.00572 0.00572 -0.00572 0.00755 0.00755
73 4S 0.00215 0.00215 -0.00215 0.00284 0.00284
74 5PX -0.00035 -0.00148 0.00148 -0.00046 -0.00195
75 5PY -0.00148 -0.00035 0.00148 -0.00195 -0.00046
76 5PZ 0.00148 0.00148 -0.00035 0.00195 0.00195
77 6PX 0.00219 -0.00087 0.00087 0.00288 -0.00115
78 6PY -0.00087 0.00219 0.00087 -0.00115 0.00288
79 6PZ 0.00087 0.00087 0.00219 0.00115 0.00115
80 7PX 0.00252 0.00254 -0.00254 0.00333 0.00336
81 7PY 0.00254 0.00252 -0.00254 0.00336 0.00333
82 7PZ -0.00254 -0.00254 0.00252 -0.00336 -0.00336
83 8D 0 -0.00017 -0.00017 -0.00033 -0.00022 -0.00022
84 8D+1 0.00015 0.00043 -0.00015 0.00019 0.00057
85 8D-1 0.00043 0.00015 -0.00015 0.00057 0.00019
86 8D+2 0.00029 -0.00029 0.00000 0.00038 -0.00038
87 8D-2 -0.00015 -0.00015 0.00043 -0.00019 -0.00019
88 9D 0 -0.00008 -0.00008 -0.00016 -0.00011 -0.00011
89 9D+1 -0.00031 -0.00001 0.00031 -0.00040 -0.00001
90 9D-1 -0.00001 -0.00031 0.00031 -0.00001 -0.00040
91 9D+2 0.00014 -0.00014 0.00000 0.00019 -0.00019
92 9D-2 0.00031 0.00031 -0.00001 0.00040 0.00040
93 4 H 1S 0.02364 -0.02364 -0.02364 0.03121 -0.03121
94 2S 0.03005 -0.03005 -0.03005 0.03967 -0.03967
95 3S -0.00572 0.00572 0.00572 -0.00755 0.00755
96 4S -0.00215 0.00215 0.00215 -0.00284 0.00284
97 5PX -0.00035 0.00148 0.00148 -0.00046 0.00195
98 5PY 0.00148 -0.00035 -0.00148 0.00195 -0.00046
99 5PZ 0.00148 -0.00148 -0.00035 0.00195 -0.00195
100 6PX 0.00219 0.00087 0.00087 0.00288 0.00115
101 6PY 0.00087 0.00219 -0.00087 0.00115 0.00288
102 6PZ 0.00087 -0.00087 0.00219 0.00115 -0.00115
103 7PX 0.00252 -0.00254 -0.00254 0.00333 -0.00336
104 7PY -0.00254 0.00252 0.00254 -0.00336 0.00333
105 7PZ -0.00254 0.00254 0.00252 -0.00336 0.00336
106 8D 0 0.00017 -0.00017 0.00033 0.00022 -0.00022
107 8D+1 -0.00015 0.00043 0.00015 -0.00019 0.00057
108 8D-1 0.00043 -0.00015 -0.00015 0.00057 -0.00019
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121 5PY 0.00001 -0.00001 0.00002 0.00000 0.00000
122 5PZ -0.00001 0.00001 -0.00001 0.00000 0.00000
123 6PX 0.00000 0.00002 0.00000 -0.00001 0.00001
124 6PY 0.00000 0.00000 0.00002 -0.00001 -0.00001
125 6PZ 0.00000 -0.00001 0.00001 0.00000 -0.00001
126 7PX 0.00002 -0.00001 0.00001 0.00000 0.00002
127 7PY -0.00002 0.00001 -0.00001 0.00000 -0.00002
128 7PZ 0.00002 -0.00001 0.00001 0.00000 0.00002
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 -0.00001 0.00001 0.00000 -0.00001
136 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00001
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00000
116 117 118 119 120
116 5 H 1S 0.03734
117 2S 0.04674 0.05858
118 3S -0.00689 -0.00881 0.00184
119 4S -0.00280 -0.00356 0.00067 0.00025
120 5PX 0.00184 0.00229 -0.00031 -0.00013 0.00011
121 5PY -0.00184 -0.00229 0.00031 0.00013 -0.00008
122 5PZ 0.00184 0.00229 -0.00031 -0.00013 0.00008
123 6PX -0.00007 -0.00010 0.00006 0.00002 0.00004
124 6PY 0.00007 0.00010 -0.00006 -0.00002 0.00002
125 6PZ -0.00007 -0.00010 0.00006 0.00002 -0.00002
126 7PX -0.00362 -0.00457 0.00077 0.00030 -0.00017
127 7PY 0.00362 0.00457 -0.00077 -0.00030 0.00017
128 7PZ -0.00362 -0.00457 0.00077 0.00030 -0.00017
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00039 0.00049 -0.00007 -0.00003 0.00002
131 8D-1 -0.00039 -0.00049 0.00007 0.00003 -0.00002
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
133 8D-2 -0.00039 -0.00049 0.00007 0.00003 -0.00002
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 -0.00049 -0.00060 0.00005 0.00002 -0.00002
136 9D-1 0.00049 0.00060 -0.00005 -0.00002 0.00003
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00049 0.00060 -0.00005 -0.00002 0.00002
121 122 123 124 125
121 5PY 0.00011
122 5PZ -0.00008 0.00011
123 6PX 0.00002 -0.00002 0.00012
124 6PY 0.00004 0.00002 0.00005 0.00012
125 6PZ 0.00002 0.00004 -0.00005 0.00005 0.00012
126 7PX 0.00017 -0.00017 0.00001 -0.00001 0.00001
127 7PY -0.00017 0.00017 -0.00001 0.00001 -0.00001
128 7PZ 0.00017 -0.00017 0.00001 -0.00001 0.00001
129 8D 0 0.00000 0.00001 -0.00001 0.00001 0.00002
130 8D+1 -0.00002 0.00002 0.00000 0.00001 0.00000
131 8D-1 0.00002 -0.00002 0.00001 0.00000 0.00000
132 8D+2 0.00001 0.00000 0.00002 0.00002 0.00000
133 8D-2 0.00002 -0.00002 0.00000 0.00000 0.00001
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
135 9D+1 0.00003 -0.00002 0.00000 0.00001 0.00000
136 9D-1 -0.00002 0.00002 0.00001 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00001 0.00001 0.00000
138 9D-2 -0.00002 0.00003 0.00000 0.00000 0.00001
126 127 128 129 130
126 7PX 0.00037
127 7PY -0.00037 0.00037
128 7PZ 0.00037 -0.00037 0.00037
129 8D 0 0.00000 0.00000 0.00000 0.00000
130 8D+1 -0.00004 0.00004 -0.00004 0.00000 0.00001
131 8D-1 0.00004 -0.00004 0.00004 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00004 -0.00004 0.00004 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00004 -0.00004 0.00004 0.00000 0.00000
136 9D-1 -0.00004 0.00004 -0.00004 0.00000 0.00001
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 -0.00004 0.00004 -0.00004 0.00000 0.00001
131 132 133 134 135
131 8D-1 0.00001
132 8D+2 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00001
134 9D 0 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00001 0.00000 0.00001 0.00000 0.00001
136 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00001
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
136 137 138
136 9D-1 0.00001
137 9D+2 0.00000 0.00000
138 9D-2 0.00001 0.00000 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.97905
2 2S -0.01717 0.38861
3 3S 0.02533 0.06261 0.02093
4 4S -0.00991 0.15766 0.02163 0.09187
5 5S 0.00013 -0.00019 0.00000 -0.00014 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00027 0.01700 0.00155 0.00919 -0.00001
48 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
49 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
50 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
51 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
52 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
53 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
54 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
55 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
56 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
57 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
58 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
59 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
62 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
67 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
70 3 H 1S -0.00027 0.01700 0.00155 0.00919 -0.00001
71 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
72 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
73 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
74 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
75 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
76 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
77 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
78 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
79 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
80 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
81 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
82 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
85 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
90 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
93 4 H 1S -0.00027 0.01700 0.00155 0.00919 -0.00001
94 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
95 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
96 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
97 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
98 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
99 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
100 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
101 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
102 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
103 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
104 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
105 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
108 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
113 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
116 5 H 1S -0.00027 0.01700 0.00155 0.00919 -0.00001
117 2S -0.00239 0.04114 0.00534 0.02359 -0.00003
118 3S -0.00042 0.00313 0.00034 0.00214 -0.00001
119 4S -0.00001 -0.00005 -0.00001 -0.00004 0.00000
120 5PX -0.00003 0.00056 0.00009 0.00013 0.00000
121 5PY -0.00003 0.00056 0.00009 0.00013 0.00000
122 5PZ -0.00003 0.00056 0.00009 0.00013 0.00000
123 6PX -0.00010 0.00043 0.00008 0.00013 0.00000
124 6PY -0.00010 0.00043 0.00008 0.00013 0.00000
125 6PZ -0.00010 0.00043 0.00008 0.00013 0.00000
126 7PX 0.00003 -0.00117 -0.00018 -0.00058 0.00000
127 7PY 0.00003 -0.00117 -0.00018 -0.00058 0.00000
128 7PZ 0.00003 -0.00117 -0.00018 -0.00058 0.00000
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 -0.00004 0.00008 0.00003 0.00001 0.00000
131 8D-1 -0.00004 0.00008 0.00003 0.00001 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 -0.00004 0.00008 0.00003 0.00001 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
136 9D-1 0.00006 -0.00059 -0.00015 -0.00013 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00006 -0.00059 -0.00015 -0.00013 0.00000
6 7 8 9 10
6 6PX 0.10947
7 6PY 0.00000 0.10947
8 6PZ 0.00000 0.00000 0.10947
9 7PX 0.08839 0.00000 0.00000 0.19080
10 7PY 0.00000 0.08839 0.00000 0.00000 0.19080
11 7PZ 0.00000 0.00000 0.08839 0.00000 0.00000
12 8PX 0.02576 0.00000 0.00000 0.10335 0.00000
13 8PY 0.00000 0.02576 0.00000 0.00000 0.10335
14 8PZ 0.00000 0.00000 0.02576 0.00000 0.00000
15 9PX 0.00048 0.00000 0.00000 0.00261 0.00000
16 9PY 0.00000 0.00048 0.00000 0.00000 0.00261
17 9PZ 0.00000 0.00000 0.00048 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00377 0.00377 0.00377 0.01525 0.01525
48 2S 0.00736 0.00736 0.00736 0.02530 0.02530
49 3S -0.00055 -0.00055 -0.00055 -0.00246 -0.00246
50 4S -0.00003 -0.00003 -0.00003 -0.00016 -0.00016
51 5PX 0.00003 0.00030 0.00030 -0.00002 0.00056
52 5PY 0.00030 0.00003 0.00030 0.00056 -0.00002
53 5PZ 0.00030 0.00030 0.00003 0.00056 0.00056
54 6PX 0.00012 0.00025 0.00025 0.00115 0.00055
55 6PY 0.00025 0.00012 0.00025 0.00055 0.00115
56 6PZ 0.00025 0.00025 0.00012 0.00055 0.00055
57 7PX 0.00046 -0.00017 -0.00017 0.00219 -0.00065
58 7PY -0.00017 0.00046 -0.00017 -0.00065 0.00219
59 7PZ -0.00017 -0.00017 0.00046 -0.00065 -0.00065
60 8D 0 0.00002 0.00002 0.00008 0.00004 0.00004
61 8D+1 0.00002 0.00015 0.00002 -0.00001 0.00013
62 8D-1 0.00015 0.00002 0.00002 0.00013 -0.00001
63 8D+2 0.00006 0.00006 0.00000 0.00011 0.00011
64 8D-2 0.00002 0.00002 0.00015 -0.00001 -0.00001
65 9D 0 0.00002 0.00002 0.00007 0.00004 0.00004
66 9D+1 0.00005 0.00000 0.00005 0.00017 0.00000
67 9D-1 0.00000 0.00005 0.00005 0.00000 0.00017
68 9D+2 0.00005 0.00005 0.00000 0.00013 0.00013
69 9D-2 0.00005 0.00005 0.00000 0.00017 0.00017
70 3 H 1S 0.00377 0.00377 0.00377 0.01525 0.01525
71 2S 0.00736 0.00736 0.00736 0.02530 0.02530
72 3S -0.00055 -0.00055 -0.00055 -0.00246 -0.00246
73 4S -0.00003 -0.00003 -0.00003 -0.00016 -0.00016
74 5PX 0.00003 0.00030 0.00030 -0.00002 0.00056
75 5PY 0.00030 0.00003 0.00030 0.00056 -0.00002
76 5PZ 0.00030 0.00030 0.00003 0.00056 0.00056
77 6PX 0.00012 0.00025 0.00025 0.00115 0.00055
78 6PY 0.00025 0.00012 0.00025 0.00055 0.00115
79 6PZ 0.00025 0.00025 0.00012 0.00055 0.00055
80 7PX 0.00046 -0.00017 -0.00017 0.00219 -0.00065
81 7PY -0.00017 0.00046 -0.00017 -0.00065 0.00219
82 7PZ -0.00017 -0.00017 0.00046 -0.00065 -0.00065
83 8D 0 0.00002 0.00002 0.00008 0.00004 0.00004
84 8D+1 0.00002 0.00015 0.00002 -0.00001 0.00013
85 8D-1 0.00015 0.00002 0.00002 0.00013 -0.00001
86 8D+2 0.00006 0.00006 0.00000 0.00011 0.00011
87 8D-2 0.00002 0.00002 0.00015 -0.00001 -0.00001
88 9D 0 0.00002 0.00002 0.00007 0.00004 0.00004
89 9D+1 0.00005 0.00000 0.00005 0.00017 0.00000
90 9D-1 0.00000 0.00005 0.00005 0.00000 0.00017
91 9D+2 0.00005 0.00005 0.00000 0.00013 0.00013
92 9D-2 0.00005 0.00005 0.00000 0.00017 0.00017
93 4 H 1S 0.00377 0.00377 0.00377 0.01525 0.01525
94 2S 0.00736 0.00736 0.00736 0.02530 0.02530
95 3S -0.00055 -0.00055 -0.00055 -0.00246 -0.00246
96 4S -0.00003 -0.00003 -0.00003 -0.00016 -0.00016
97 5PX 0.00003 0.00030 0.00030 -0.00002 0.00056
98 5PY 0.00030 0.00003 0.00030 0.00056 -0.00002
99 5PZ 0.00030 0.00030 0.00003 0.00056 0.00056
100 6PX 0.00012 0.00025 0.00025 0.00115 0.00055
101 6PY 0.00025 0.00012 0.00025 0.00055 0.00115
102 6PZ 0.00025 0.00025 0.00012 0.00055 0.00055
103 7PX 0.00046 -0.00017 -0.00017 0.00219 -0.00065
104 7PY -0.00017 0.00046 -0.00017 -0.00065 0.00219
105 7PZ -0.00017 -0.00017 0.00046 -0.00065 -0.00065
106 8D 0 0.00002 0.00002 0.00008 0.00004 0.00004
107 8D+1 0.00002 0.00015 0.00002 -0.00001 0.00013
108 8D-1 0.00015 0.00002 0.00002 0.00013 -0.00001
109 8D+2 0.00006 0.00006 0.00000 0.00011 0.00011
110 8D-2 0.00002 0.00002 0.00015 -0.00001 -0.00001
111 9D 0 0.00002 0.00002 0.00007 0.00004 0.00004
112 9D+1 0.00005 0.00000 0.00005 0.00017 0.00000
113 9D-1 0.00000 0.00005 0.00005 0.00000 0.00017
114 9D+2 0.00005 0.00005 0.00000 0.00013 0.00013
115 9D-2 0.00005 0.00005 0.00000 0.00017 0.00017
116 5 H 1S 0.00377 0.00377 0.00377 0.01525 0.01525
117 2S 0.00736 0.00736 0.00736 0.02530 0.02530
118 3S -0.00055 -0.00055 -0.00055 -0.00246 -0.00246
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127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
91 92 93 94 95
91 9D+2 0.00000
92 9D-2 0.00000 0.00002
93 4 H 1S 0.00003 0.00000 0.07468
94 2S 0.00006 0.00000 0.06603 0.11715
95 3S -0.00001 0.00000 -0.00514 -0.01390 0.00368
96 4S 0.00000 0.00000 -0.00080 -0.00264 0.00096
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
101 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
102 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 7PY 0.00000 0.00001 0.00000 0.00000 0.00000
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115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 5 H 1S 0.00003 0.00000 -0.00001 -0.00039 0.00076
117 2S 0.00006 0.00000 -0.00039 -0.00233 0.00244
118 3S -0.00001 0.00000 0.00076 0.00244 -0.00062
119 4S 0.00000 0.00000 0.00020 0.00066 -0.00025
120 5PX 0.00000 0.00000 0.00000 0.00002 0.00001
121 5PY 0.00000 0.00000 0.00000 0.00002 0.00001
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 6PX 0.00000 0.00001 0.00013 0.00049 -0.00008
124 6PY 0.00000 0.00000 0.00013 0.00049 -0.00008
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
126 7PX 0.00000 0.00001 0.00027 0.00075 -0.00025
127 7PY 0.00000 0.00000 0.00027 0.00075 -0.00025
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
129 8D 0 0.00000 0.00000 0.00000 0.00003 0.00000
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131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
134 9D 0 0.00000 0.00000 0.00004 0.00008 -0.00001
135 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00002 0.00005 -0.00003
96 97 98 99 100
96 4S 0.00051
97 5PX 0.00000 0.00021
98 5PY 0.00000 0.00000 0.00021
99 5PZ 0.00000 0.00000 0.00000 0.00021
100 6PX 0.00000 0.00005 0.00000 0.00000 0.00023
101 6PY 0.00000 0.00000 0.00005 0.00000 0.00000
102 6PZ 0.00000 0.00000 0.00000 0.00005 0.00000
103 7PX 0.00000 -0.00006 0.00000 0.00000 0.00002
104 7PY 0.00000 0.00000 -0.00006 0.00000 0.00000
105 7PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 5 H 1S 0.00020 0.00000 0.00000 0.00000 0.00013
117 2S 0.00066 0.00002 0.00002 0.00000 0.00049
118 3S -0.00025 0.00001 0.00001 0.00000 -0.00008
119 4S -0.00015 0.00000 0.00000 0.00000 -0.00001
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 6PX -0.00001 0.00000 0.00001 0.00000 -0.00002
124 6PY -0.00001 0.00001 0.00000 0.00000 0.00004
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
126 7PX -0.00003 0.00000 0.00000 0.00000 0.00000
127 7PY -0.00003 0.00000 0.00000 0.00000 -0.00005
128 7PZ 0.00000 0.00000 0.00000 0.00001 0.00000
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 6PY 0.00023
102 6PZ 0.00000 0.00023
103 7PX 0.00000 0.00000 0.00074
104 7PY 0.00002 0.00000 0.00000 0.00074
105 7PZ 0.00000 0.00002 0.00000 0.00000 0.00074
106 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
108 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 5 H 1S 0.00013 0.00000 0.00027 0.00027 0.00000
117 2S 0.00049 0.00000 0.00075 0.00075 0.00000
118 3S -0.00008 0.00000 -0.00025 -0.00025 0.00000
119 4S -0.00001 0.00000 -0.00003 -0.00003 0.00000
120 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
123 6PX 0.00004 0.00000 0.00000 -0.00005 0.00000
124 6PY -0.00002 0.00000 -0.00005 0.00000 0.00000
125 6PZ 0.00000 0.00001 0.00000 0.00000 0.00008
126 7PX -0.00005 0.00000 0.00005 -0.00006 0.00000
127 7PY 0.00000 0.00000 -0.00006 0.00005 0.00000
128 7PZ 0.00000 0.00008 0.00000 0.00000 -0.00011
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00001 0.00000 0.00000 0.00001
136 9D-1 0.00000 0.00001 0.00000 0.00000 0.00001
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 8D 0 0.00001
107 8D+1 0.00000 0.00001
108 8D-1 0.00000 0.00000 0.00001
109 8D+2 0.00000 0.00000 0.00000 0.00001
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
111 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
113 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
114 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
117 2S 0.00003 0.00000 0.00000 0.00000 0.00002
118 3S 0.00000 0.00000 0.00000 0.00000 0.00000
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114 115
111 9D 0 0.00000
112 9D+1 0.00000 0.00002
113 9D-1 0.00000 0.00000 0.00002
114 9D+2 0.00000 0.00000 0.00000 0.00000
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
116 5 H 1S 0.00004 0.00000 0.00000 0.00000 0.00002
117 2S 0.00008 0.00000 0.00000 0.00000 0.00005
118 3S -0.00001 0.00000 0.00000 0.00000 -0.00003
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
125 6PZ 0.00000 0.00001 0.00001 0.00000 0.00000
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
128 7PZ 0.00000 0.00001 0.00001 0.00000 0.00000
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
136 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116 117 118 119 120
116 5 H 1S 0.07468
117 2S 0.06603 0.11715
118 3S -0.00514 -0.01390 0.00368
119 4S -0.00080 -0.00264 0.00096 0.00051
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00005
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
126 7PX 0.00000 0.00000 0.00000 0.00000 -0.00006
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
121 122 123 124 125
121 5PY 0.00021
122 5PZ 0.00000 0.00021
123 6PX 0.00000 0.00000 0.00023
124 6PY 0.00005 0.00000 0.00000 0.00023
125 6PZ 0.00000 0.00005 0.00000 0.00000 0.00023
126 7PX 0.00000 0.00000 0.00002 0.00000 0.00000
127 7PY -0.00006 0.00000 0.00000 0.00002 0.00000
128 7PZ 0.00000 -0.00006 0.00000 0.00000 0.00002
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
126 127 128 129 130
126 7PX 0.00074
127 7PY 0.00000 0.00074
128 7PZ 0.00000 0.00000 0.00074
129 8D 0 0.00000 0.00000 0.00000 0.00001
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
131 132 133 134 135
131 8D-1 0.00001
132 8D+2 0.00000 0.00001
133 8D-2 0.00000 0.00000 0.00001
134 9D 0 0.00000 0.00000 0.00000 0.00000
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
136 137 138
136 9D-1 0.00002
137 9D+2 0.00000 0.00000
138 9D-2 0.00000 0.00000 0.00002
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96423 0.98212 0.98212 0.00000
2 2S 0.82809 0.41404 0.41404 0.00000
3 3S 0.15786 0.07893 0.07893 0.00000
4 4S 0.39527 0.19764 0.19764 0.00000
5 5S -0.00040 -0.00020 -0.00020 0.00000
6 6PX 0.27353 0.13677 0.13677 0.00000
7 6PY 0.27353 0.13677 0.13677 0.00000
8 6PZ 0.27353 0.13677 0.13677 0.00000
9 7PX 0.55690 0.27845 0.27845 0.00000
10 7PY 0.55690 0.27845 0.27845 0.00000
11 7PZ 0.55690 0.27845 0.27845 0.00000
12 8PX 0.38863 0.19432 0.19432 0.00000
13 8PY 0.38863 0.19432 0.19432 0.00000
14 8PZ 0.38863 0.19432 0.19432 0.00000
15 9PX 0.01354 0.00677 0.00677 0.00000
16 9PY 0.01354 0.00677 0.00677 0.00000
17 9PZ 0.01354 0.00677 0.00677 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00540 0.00270 0.00270 0.00000
20 10D-1 0.00540 0.00270 0.00270 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00540 0.00270 0.00270 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.02606 0.01303 0.01303 0.00000
25 11D-1 0.02606 0.01303 0.01303 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.02606 0.01303 0.01303 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.01164 0.00582 0.00582 0.00000
30 12D-1 0.01164 0.00582 0.00582 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.01164 0.00582 0.00582 0.00000
33 13F 0 0.00026 0.00013 0.00013 0.00000
34 13F+1 0.00010 0.00005 0.00005 0.00000
35 13F-1 0.00010 0.00005 0.00005 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00194 0.00097 0.00097 0.00000
38 13F+3 0.00016 0.00008 0.00008 0.00000
39 13F-3 0.00016 0.00008 0.00008 0.00000
40 14F 0 0.00129 0.00065 0.00065 0.00000
41 14F+1 0.00049 0.00024 0.00024 0.00000
42 14F-1 0.00049 0.00024 0.00024 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00038 0.00019 0.00019 0.00000
45 14F+3 0.00081 0.00040 0.00040 0.00000
46 14F-3 0.00081 0.00040 0.00040 0.00000
47 2 H 1S 0.26583 0.13291 0.13291 0.00000
48 2S 0.42431 0.21215 0.21215 0.00000
49 3S -0.02579 -0.01290 -0.01290 0.00000
50 4S -0.00289 -0.00144 -0.00144 0.00000
51 5PX 0.00293 0.00146 0.00146 0.00000
52 5PY 0.00293 0.00146 0.00146 0.00000
53 5PZ 0.00293 0.00146 0.00146 0.00000
54 6PX 0.00647 0.00324 0.00324 0.00000
55 6PY 0.00647 0.00324 0.00324 0.00000
56 6PZ 0.00647 0.00324 0.00324 0.00000
57 7PX 0.00410 0.00205 0.00205 0.00000
58 7PY 0.00410 0.00205 0.00205 0.00000
59 7PZ 0.00410 0.00205 0.00205 0.00000
60 8D 0 0.00041 0.00020 0.00020 0.00000
61 8D+1 0.00040 0.00020 0.00020 0.00000
62 8D-1 0.00040 0.00020 0.00020 0.00000
63 8D+2 0.00041 0.00020 0.00020 0.00000
64 8D-2 0.00040 0.00020 0.00020 0.00000
65 9D 0 0.00067 0.00033 0.00033 0.00000
66 9D+1 -0.00002 -0.00001 -0.00001 0.00000
67 9D-1 -0.00002 -0.00001 -0.00001 0.00000
68 9D+2 0.00067 0.00033 0.00033 0.00000
69 9D-2 -0.00002 -0.00001 -0.00001 0.00000
70 3 H 1S 0.26583 0.13291 0.13291 0.00000
71 2S 0.42431 0.21215 0.21215 0.00000
72 3S -0.02579 -0.01290 -0.01290 0.00000
73 4S -0.00289 -0.00144 -0.00144 0.00000
74 5PX 0.00293 0.00146 0.00146 0.00000
75 5PY 0.00293 0.00146 0.00146 0.00000
76 5PZ 0.00293 0.00146 0.00146 0.00000
77 6PX 0.00647 0.00324 0.00324 0.00000
78 6PY 0.00647 0.00324 0.00324 0.00000
79 6PZ 0.00647 0.00324 0.00324 0.00000
80 7PX 0.00410 0.00205 0.00205 0.00000
81 7PY 0.00410 0.00205 0.00205 0.00000
82 7PZ 0.00410 0.00205 0.00205 0.00000
83 8D 0 0.00041 0.00020 0.00020 0.00000
84 8D+1 0.00040 0.00020 0.00020 0.00000
85 8D-1 0.00040 0.00020 0.00020 0.00000
86 8D+2 0.00041 0.00020 0.00020 0.00000
87 8D-2 0.00040 0.00020 0.00020 0.00000
88 9D 0 0.00067 0.00033 0.00033 0.00000
89 9D+1 -0.00002 -0.00001 -0.00001 0.00000
90 9D-1 -0.00002 -0.00001 -0.00001 0.00000
91 9D+2 0.00067 0.00033 0.00033 0.00000
92 9D-2 -0.00002 -0.00001 -0.00001 0.00000
93 4 H 1S 0.26583 0.13291 0.13291 0.00000
94 2S 0.42431 0.21215 0.21215 0.00000
95 3S -0.02579 -0.01290 -0.01290 0.00000
96 4S -0.00289 -0.00144 -0.00144 0.00000
97 5PX 0.00293 0.00146 0.00146 0.00000
98 5PY 0.00293 0.00146 0.00146 0.00000
99 5PZ 0.00293 0.00146 0.00146 0.00000
100 6PX 0.00647 0.00324 0.00324 0.00000
101 6PY 0.00647 0.00324 0.00324 0.00000
102 6PZ 0.00647 0.00324 0.00324 0.00000
103 7PX 0.00410 0.00205 0.00205 0.00000
104 7PY 0.00410 0.00205 0.00205 0.00000
105 7PZ 0.00410 0.00205 0.00205 0.00000
106 8D 0 0.00041 0.00020 0.00020 0.00000
107 8D+1 0.00040 0.00020 0.00020 0.00000
108 8D-1 0.00040 0.00020 0.00020 0.00000
109 8D+2 0.00041 0.00020 0.00020 0.00000
110 8D-2 0.00040 0.00020 0.00020 0.00000
111 9D 0 0.00067 0.00033 0.00033 0.00000
112 9D+1 -0.00002 -0.00001 -0.00001 0.00000
113 9D-1 -0.00002 -0.00001 -0.00001 0.00000
114 9D+2 0.00067 0.00033 0.00033 0.00000
115 9D-2 -0.00002 -0.00001 -0.00001 0.00000
116 5 H 1S 0.26583 0.13291 0.13291 0.00000
117 2S 0.42431 0.21215 0.21215 0.00000
118 3S -0.02579 -0.01290 -0.01290 0.00000
119 4S -0.00289 -0.00144 -0.00144 0.00000
120 5PX 0.00293 0.00146 0.00146 0.00000
121 5PY 0.00293 0.00146 0.00146 0.00000
122 5PZ 0.00293 0.00146 0.00146 0.00000
123 6PX 0.00647 0.00324 0.00324 0.00000
124 6PY 0.00647 0.00324 0.00324 0.00000
125 6PZ 0.00647 0.00324 0.00324 0.00000
126 7PX 0.00410 0.00205 0.00205 0.00000
127 7PY 0.00410 0.00205 0.00205 0.00000
128 7PZ 0.00410 0.00205 0.00205 0.00000
129 8D 0 0.00041 0.00020 0.00020 0.00000
130 8D+1 0.00040 0.00020 0.00020 0.00000
131 8D-1 0.00040 0.00020 0.00020 0.00000
132 8D+2 0.00041 0.00020 0.00020 0.00000
133 8D-2 0.00040 0.00020 0.00020 0.00000
134 9D 0 0.00067 0.00033 0.00033 0.00000
135 9D+1 -0.00002 -0.00001 -0.00001 0.00000
136 9D-1 -0.00002 -0.00001 -0.00001 0.00000
137 9D+2 0.00067 0.00033 0.00033 0.00000
138 9D-2 -0.00002 -0.00001 -0.00001 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 5.625182 0.388488 0.388488 0.388488 0.388488
2 H 0.388488 0.288688 0.009347 0.009347 0.009347
3 H 0.388488 0.009347 0.288688 0.009347 0.009347
4 H 0.388488 0.009347 0.009347 0.288688 0.009347
5 H 0.388488 0.009347 0.009347 0.009347 0.288688
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -1.179135 0.000000
2 H 0.294784 0.000000
3 H 0.294784 0.000000
4 H 0.294784 0.000000
5 H 0.294784 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 35.8247
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.4270 YY= -8.4270 ZZ= -8.4270
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.7099
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.7743 YYYY= -16.7743 ZZZZ= -16.7743 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.0195 XXZZ= -5.0195 YYZZ= -5.0195
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.341257317792D+01 E-N=-1.198261321456D+02 KE= 4.013790423584D+01
Symmetry A KE= 3.445216761773D+01
Symmetry B1 KE= 1.895245539370D+00
Symmetry B2 KE= 1.895245539370D+00
Symmetry B3 KE= 1.895245539370D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.208246 16.017582
2 (A1)--O -0.941587 1.208502
3 (T2)--O -0.544025 0.947623
4 (T2)--O -0.544025 0.947623
5 (T2)--O -0.544025 0.947623
6 (A1)--V 0.030782 0.059234
7 (T2)--V 0.050493 0.061153
8 (T2)--V 0.050493 0.061153
9 (T2)--V 0.050493 0.061153
10 (T2)--V 0.123910 0.144734
11 (T2)--V 0.123910 0.144734
12 (T2)--V 0.123910 0.144734
13 (A1)--V 0.141858 0.274095
14 (E)--V 0.222849 0.243194
15 (E)--V 0.222849 0.243194
16 (T2)--V 0.227900 0.365527
17 (T2)--V 0.227900 0.365527
18 (T2)--V 0.227900 0.365527
19 (T2)--V 0.329848 0.421180
20 (T2)--V 0.329848 0.421180
21 (T2)--V 0.329848 0.421180
22 (A1)--V 0.336635 0.443474
23 (T1)--V 0.353787 0.360838
24 (T1)--V 0.353787 0.360838
25 (T1)--V 0.353787 0.360838
26 (T2)--V 0.392088 0.421137
27 (T2)--V 0.392088 0.421137
28 (T2)--V 0.392088 0.421137
29 (A1)--V 0.401153 0.700272
30 (T2)--V 0.462226 0.747247
31 (T2)--V 0.462226 0.747247
32 (T2)--V 0.462226 0.747247
33 (E)--V 0.500074 0.573427
34 (E)--V 0.500074 0.573427
35 (T2)--V 0.677051 0.931431
36 (T2)--V 0.677051 0.931431
37 (T2)--V 0.677051 0.931431
38 (A1)--V 0.794314 1.460342
39 (T2)--V 0.831182 1.299082
40 (T2)--V 0.831182 1.299082
41 (T2)--V 0.831182 1.299082
42 (T1)--V 0.892381 0.956793
43 (T1)--V 0.892381 0.956793
44 (T1)--V 0.892381 0.956793
45 (T2)--V 0.968252 1.124284
46 (T2)--V 0.968252 1.124284
47 (T2)--V 0.968252 1.124284
48 (E)--V 0.970978 1.079971
49 (E)--V 0.970978 1.079971
50 (A1)--V 0.979671 1.391252
51 (T2)--V 1.069851 1.240057
52 (T2)--V 1.069851 1.240057
53 (T2)--V 1.069851 1.240057
54 (T1)--V 1.085391 1.113228
55 (T1)--V 1.085391 1.113228
56 (T1)--V 1.085391 1.113228
57 (E)--V 1.118065 1.259605
58 (E)--V 1.118065 1.259605
59 (T2)--V 1.214409 1.242588
60 (T2)--V 1.214409 1.242588
61 (T2)--V 1.214409 1.242588
62 (E)--V 1.262877 1.330926
63 (E)--V 1.262877 1.330926
64 (A1)--V 1.315931 1.479533
65 (T2)--V 1.589350 2.001411
66 (T2)--V 1.589350 2.001411
67 (T2)--V 1.589350 2.001411
68 (T1)--V 1.617549 1.727552
69 (T1)--V 1.617549 1.727552
70 (T1)--V 1.617549 1.727552
71 (A1)--V 1.630260 2.242762
72 (T2)--V 1.728985 1.959817
73 (T2)--V 1.728985 1.959817
74 (T2)--V 1.728985 1.959817
75 (T2)--V 1.862245 2.519376
76 (T2)--V 1.862245 2.519376
77 (T2)--V 1.862245 2.519376
78 (T1)--V 1.926963 2.052632
79 (T1)--V 1.926963 2.052632
80 (T1)--V 1.926963 2.052632
81 (T2)--V 2.115182 2.440973
82 (T2)--V 2.115182 2.440973
83 (T2)--V 2.115182 2.440973
84 (E)--V 2.238127 2.481144
85 (E)--V 2.238127 2.481144
86 (A1)--V 2.581896 3.853244
87 (A1)--V 2.910818 4.130968
88 (T2)--V 3.249644 4.228186
89 (T2)--V 3.249644 4.228186
90 (T2)--V 3.249644 4.228186
91 (E)--V 3.490728 4.265854
92 (E)--V 3.490728 4.265854
93 (T2)--V 3.572379 4.826266
94 (T2)--V 3.572379 4.826266
95 (T2)--V 3.572379 4.826266
96 (T1)--V 3.573492 4.033033
97 (T1)--V 3.573492 4.033033
98 (T1)--V 3.573492 4.033033
99 (T2)--V 3.905320 5.115577
100 (T2)--V 3.905320 5.115577
101 (T2)--V 3.905320 5.115577
102 (T2)--V 4.050128 5.183906
103 (T2)--V 4.050128 5.183906
104 (T2)--V 4.050128 5.183906
105 (T1)--V 4.064785 4.367331
106 (T1)--V 4.064785 4.367331
107 (T1)--V 4.064785 4.367331
108 (E)--V 4.116133 4.429078
109 (E)--V 4.116133 4.429078
110 (A1)--V 4.248468 5.066454
111 (T2)--V 4.565102 5.005788
112 (T2)--V 4.565102 5.005788
113 (T2)--V 4.565102 5.005788
114 (E)--V 4.754896 5.438354
115 (E)--V 4.754896 5.438354
116 (T2)--V 4.794137 5.682172
117 (T2)--V 4.794137 5.682172
118 (T2)--V 4.794137 5.682172
119 (T1)--V 4.852483 5.191805
120 (T1)--V 4.852483 5.191805
121 (T1)--V 4.852483 5.191805
122 (T2)--V 5.179607 5.639692
123 (T2)--V 5.179607 5.639692
124 (T2)--V 5.179607 5.639692
125 (A1)--V 5.293493 7.218278
126 (T1)--V 5.629086 6.170310
127 (T1)--V 5.629086 6.170310
128 (T1)--V 5.629086 6.170310
129 (E)--V 5.799661 6.248163
130 (E)--V 5.799661 6.248163
131 (A1)--V 5.812582 6.916463
132 (T2)--V 6.210720 7.146394
133 (T2)--V 6.210720 7.146394
134 (T2)--V 6.210720 7.146394
135 (T2)--V 6.604291 7.568140
136 (T2)--V 6.604291 7.568140
137 (T2)--V 6.604291 7.568140
138 (A1)--V 17.617194 41.160708
Total kinetic energy from orbitals= 4.013790423584D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 23:27:19 2019, MaxMem= 13421772800 cpu: 8.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H4\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.0918541
9\H,1,1.09185419,2,109.47122063\H,1,1.09185419,2,109.47122063,3,109.47
122063,1\H,1,1.09185419,2,109.47122063,3,109.47122063,-1\\Version=ES64
L-G09RevD.01\State=1-A1\HF=-40.2134495\MP2=-40.4143774\MP3=-40.4325018
\PUHF=-40.2134495\PMP2-0=-40.4143774\MP4SDQ=-40.4343322\CCSD=-40.43434
56\CCSD(T)=-40.4409208\RMSD=9.324e-09\PG=TD [O(C1),4C3(H1)]\\@
THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS.
-- HAVELOCK ELLIS
Job cpu time: 0 days 5 hours 9 minutes 22.9 seconds.
File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 23:27:19 2019.
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