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srDFT_G2/G09/Mixed_core/Molecules/vtz/C2H4.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=C2H4.inp
Output=C2H4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-188206.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 188207.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 12:19:50 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 RCC
H 1 RCH 2 HCC
H 1 RCH 2 HCC 3 180. 0
H 2 RCH 1 HCC 3 0. 0
H 2 RCH 1 HCC 3 180. 0
Variables:
RCC 1.32719
RCH 1.08577
HCC 121.95018
NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6
IAtWgt= 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 12:19:50 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.327189
3 1 0 0.921289 0.000000 -0.574572
4 1 0 -0.921289 0.000000 -0.574572
5 1 0 0.921289 0.000000 1.901761
6 1 0 -0.921289 0.000000 1.901761
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.327189 0.000000
3 H 1.085775 2.113165 0.000000
4 H 1.085775 2.113165 1.842578 0.000000
5 H 2.113165 1.085775 2.476333 3.086635 0.000000
6 H 2.113165 1.085775 3.086635 2.476333 1.842578
6
6 H 0.000000
Stoichiometry C2H4
Framework group D2H[C2"(C.C),SG(H4)]
Deg. of freedom 3
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
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 0.663594
2 6 0 0.000000 0.000000 -0.663594
3 1 0 0.000000 0.921289 1.238166
4 1 0 0.000000 -0.921289 1.238166
5 1 0 0.000000 0.921289 -1.238166
6 1 0 0.000000 -0.921289 -1.238166
---------------------------------------------------------------------
Rotational constants (GHZ): 147.6999281 30.1740593 25.0554140
Leave Link 202 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 84 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.254011736008
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.254011736008
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.254011736008
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.254011736008
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.254011736008
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.254011736008
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.254011736008
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.254011736008
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.254011736008
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.254011736008
0.7610000000D+00 0.1000000000D+01
Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.254011736008
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.254011736008
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.254011736008
0.9059000000D+00 0.1000000000D+01
Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.254011736008
0.1285000000D+00 0.1000000000D+01
Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.254011736008
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.254011736008
0.3827000000D+00 0.1000000000D+01
Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.254011736008
0.1209000000D+00 0.1000000000D+01
Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.254011736008
0.1097000000D+01 0.1000000000D+01
Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.254011736008
0.3180000000D+00 0.1000000000D+01
Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.254011736008
0.7610000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.740983911482 2.339795424280
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.740983911482 2.339795424280
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.740983911482 2.339795424280
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.740983911482 2.339795424280
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.740983911482 2.339795424280
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.740983911482 2.339795424280
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.740983911482 2.339795424280
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.740983911482 2.339795424280
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.740983911482 2.339795424280
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.740983911482 2.339795424280
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.740983911482 2.339795424280
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.740983911482 2.339795424280
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 33 S 3 bf 89 - 89 0.000000000000 1.740983911482 -2.339795424280
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 34 S 1 bf 90 - 90 0.000000000000 1.740983911482 -2.339795424280
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 35 S 1 bf 91 - 91 0.000000000000 1.740983911482 -2.339795424280
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 36 P 1 bf 92 - 94 0.000000000000 1.740983911482 -2.339795424280
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 37 P 1 bf 95 - 97 0.000000000000 1.740983911482 -2.339795424280
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 38 D 1 bf 98 - 102 0.000000000000 1.740983911482 -2.339795424280
0.1057000000D+01 0.1000000000D+01
Atom H6 Shell 39 S 3 bf 103 - 103 0.000000000000 -1.740983911482 -2.339795424280
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H6 Shell 40 S 1 bf 104 - 104 0.000000000000 -1.740983911482 -2.339795424280
0.3258000000D+00 0.1000000000D+01
Atom H6 Shell 41 S 1 bf 105 - 105 0.000000000000 -1.740983911482 -2.339795424280
0.1027000000D+00 0.1000000000D+01
Atom H6 Shell 42 P 1 bf 106 - 108 0.000000000000 -1.740983911482 -2.339795424280
0.1407000000D+01 0.1000000000D+01
Atom H6 Shell 43 P 1 bf 109 - 111 0.000000000000 -1.740983911482 -2.339795424280
0.3880000000D+00 0.1000000000D+01
Atom H6 Shell 44 D 1 bf 112 - 116 0.000000000000 -1.740983911482 -2.339795424280
0.1057000000D+01 0.1000000000D+01
There are 27 symmetry adapted cartesian basis functions of AG symmetry.
There are 7 symmetry adapted cartesian basis functions of B1G symmetry.
There are 12 symmetry adapted cartesian basis functions of B2G symmetry.
There are 19 symmetry adapted cartesian basis functions of B3G symmetry.
There are 7 symmetry adapted cartesian basis functions of AU symmetry.
There are 27 symmetry adapted cartesian basis functions of B1U symmetry.
There are 19 symmetry adapted cartesian basis functions of B2U symmetry.
There are 12 symmetry adapted cartesian basis functions of B3U symmetry.
There are 23 symmetry adapted basis functions of AG symmetry.
There are 7 symmetry adapted basis functions of B1G symmetry.
There are 11 symmetry adapted basis functions of B2G symmetry.
There are 17 symmetry adapted basis functions of B3G symmetry.
There are 7 symmetry adapted basis functions of AU symmetry.
There are 23 symmetry adapted basis functions of B1U symmetry.
There are 17 symmetry adapted basis functions of B2U symmetry.
There are 11 symmetry adapted basis functions of B3U symmetry.
116 basis functions, 172 primitive gaussians, 130 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 33.4056044609 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 6 NActive= 6 NUniq= 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 Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 116 RedAO= T EigKep= 8.84D-04 NBF= 23 7 11 17 7 23 17 11
NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 11 17 7 23 17 11
Leave Link 302 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 12:19:51 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -78.2623178651303
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B2U)
(B3U) (AG) (B2G) (B1U) (B2U) (B1G) (AG) (B3G)
(B1U) (B1U) (AU) (B3U) (B3G) (AG) (B2U) (B3G)
(B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B1U)
(B2U) (B3G) (AG) (AU) (B1U) (AG) (B1U) (B3G) (B3U)
(AG) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G)
(B1G) (AG) (B2U) (B3G) (B1G) (B3U) (AG) (AU) (B2G)
(B1U) (B2U) (B1U) (B3G) (B2G) (B1U) (B3U) (AU)
(AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U)
(B3G) (B3U) (AG) (B1G) (B3G) (B1U) (B3U) (B2G)
(B1U) (B2U) (AG) (AU) (B1U) (B2G) (B3U) (B3G)
(AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (B2U)
(AU) (AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Tue Mar 26 12:19:52 2019, MaxMem= 33554432 cpu: 0.1
(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=26071252.
IVT= 71666 IEndB= 71666 NGot= 33554432 MDV= 27559017
LenX= 27559017 LenY= 27541676
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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -77.9091024222013
DIIS: error= 6.52D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -77.9091024222013 IErMin= 1 ErrMin= 6.52D-02
ErrMax= 6.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-01 BMatP= 2.20D-01
IDIUse=3 WtCom= 3.48D-01 WtEn= 6.52D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.445 Goal= None Shift= 0.000
GapD= 0.445 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.41D-03 MaxDP=4.84D-02 OVMax= 1.61D-01
Cycle 2 Pass 1 IDiag 1:
E= -78.0409195699587 Delta-E= -0.131817147757 Rises=F Damp=F
DIIS: error= 2.31D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -78.0409195699587 IErMin= 2 ErrMin= 2.31D-02
ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.20D-01
IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01
Coeff-Com: 0.194D+00 0.806D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.149D+00 0.851D+00
Gap= 0.550 Goal= None Shift= 0.000
RMSDP=8.40D-04 MaxDP=1.84D-02 DE=-1.32D-01 OVMax= 5.39D-02
Cycle 3 Pass 1 IDiag 1:
E= -78.0626913642878 Delta-E= -0.021771794329 Rises=F Damp=F
DIIS: error= 6.42D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -78.0626913642878 IErMin= 3 ErrMin= 6.42D-03
ErrMax= 6.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-03 BMatP= 2.46D-02
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.42D-02
Coeff-Com: -0.266D-01 0.126D+00 0.901D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.248D-01 0.118D+00 0.907D+00
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=1.38D-04 MaxDP=2.42D-03 DE=-2.18D-02 OVMax= 1.13D-02
Cycle 4 Pass 1 IDiag 1:
E= -78.0637818333158 Delta-E= -0.001090469028 Rises=F Damp=F
DIIS: error= 6.61D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -78.0637818333158 IErMin= 4 ErrMin= 6.61D-04
ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-06 BMatP= 1.08D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.61D-03
Coeff-Com: 0.360D-02-0.336D-01-0.165D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.357D-02-0.333D-01-0.163D+00 0.119D+01
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=2.46D-05 MaxDP=4.52D-04 DE=-1.09D-03 OVMax= 1.64D-03
Cycle 5 Pass 1 IDiag 1:
E= -78.0637975402924 Delta-E= -0.000015706977 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -78.0637975402924 IErMin= 5 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 7.77D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: 0.487D-03-0.162D-02-0.133D-01-0.152D+00 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.487D-03-0.162D-02-0.133D-01-0.151D+00 0.117D+01
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=6.52D-06 MaxDP=1.29D-04 DE=-1.57D-05 OVMax= 4.03D-04
Cycle 6 Pass 1 IDiag 1:
E= -78.0637981492771 Delta-E= -0.000000608985 Rises=F Damp=F
DIIS: error= 1.11D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -78.0637981492771 IErMin= 6 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 2.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01
Coeff: -0.123D-03 0.754D-03 0.487D-02 0.922D-02-0.215D+00 0.120D+01
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=1.18D-06 MaxDP=2.35D-05 DE=-6.09D-07 OVMax= 4.08D-05
Cycle 7 Pass 1 IDiag 1:
E= -78.0637981581956 Delta-E= -0.000000008918 Rises=F Damp=F
DIIS: error= 2.12D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -78.0637981581956 IErMin= 7 ErrMin= 2.12D-06
ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 3.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00
Coeff-Com: 0.128D+01
Coeff: 0.173D-04-0.146D-03-0.988D-03 0.163D-02 0.266D-01-0.312D+00
Coeff: 0.128D+01
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=2.11D-07 MaxDP=4.08D-06 DE=-8.92D-09 OVMax= 9.41D-06
Cycle 8 Pass 1 IDiag 1:
E= -78.0637981584964 Delta-E= -0.000000000301 Rises=F Damp=F
DIIS: error= 3.23D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -78.0637981584964 IErMin= 8 ErrMin= 3.23D-07
ErrMax= 3.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.14D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01
Coeff-Com: -0.407D+00 0.133D+01
Coeff: -0.354D-05 0.333D-04 0.231D-03-0.511D-03-0.581D-02 0.807D-01
Coeff: -0.407D+00 0.133D+01
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=2.20D-08 MaxDP=4.85D-07 DE=-3.01D-10 OVMax= 1.63D-06
Cycle 9 Pass 1 IDiag 1:
E= -78.0637981585031 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 4.51D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -78.0637981585031 IErMin= 9 ErrMin= 4.51D-08
ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-14 BMatP= 1.85D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01
Coeff-Com: 0.808D-01-0.343D+00 0.128D+01
Coeff: 0.572D-06-0.558D-05-0.413D-04 0.131D-03 0.823D-03-0.144D-01
Coeff: 0.808D-01-0.343D+00 0.128D+01
Gap= 0.531 Goal= None Shift= 0.000
RMSDP=3.51D-09 MaxDP=8.33D-08 DE=-6.68D-12 OVMax= 1.80D-07
SCF Done: E(ROHF) = -78.0637981585 A.U. after 9 cycles
NFock= 9 Conv=0.35D-08 -V/T= 2.0017
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.792806563563D+01 PE=-2.480809608396D+02 EE= 5.868349258455D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 12:19:54 2019, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 1.03D-01 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 2.10D-04
Largest core mixing into a valence orbital is 3.69D-05
Largest valence mixing into a core orbital is 2.10D-04
Largest core mixing into a valence orbital is 3.69D-05
Range of M.O.s used for correlation: 3 116
NBasis= 116 NAE= 8 NBE= 8 NFC= 2 NFV= 0
NROrb= 114 NOA= 6 NOB= 6 NVA= 108 NVB= 108
**** Warning!!: The largest alpha MO coefficient is 0.10275840D+02
**** Warning!!: The largest beta MO coefficient is 0.10275840D+02
Singles contribution to E2= -0.9270193513D-15
Leave Link 801 at Tue Mar 26 12:19:56 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 6 LenV= 32999219
LASXX= 549213 LTotXX= 549213 LenRXX= 1117599
LTotAB= 568386 MaxLAS= 2080728 LenRXY= 0
NonZer= 1666812 LenScr= 2949120 LnRSAI= 2080728
LnScr1= 3604480 LExtra= 0 Total= 9751927
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 6.
(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= 6 LenV= 32999219
LASXX= 549213 LTotXX= 549213 LenRXX= 1058158
LTotAB= 508945 MaxLAS= 2080728 LenRXY= 0
NonZer= 1607371 LenScr= 2949120 LnRSAI= 2080728
LnScr1= 3604480 LExtra= 0 Total= 9692486
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.1252934652D-01 E2= -0.3543232469D-01
alpha-beta T2 = 0.8755817783D-01 E2= -0.2644862830D+00
beta-beta T2 = 0.1252934652D-01 E2= -0.3543232469D-01
ANorm= 0.1054806556D+01
E2 = -0.3353509324D+00 EUMP2 = -0.78399149090865D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.78063798159D+02 E(PMP2)= -0.78399149091D+02
Leave Link 804 at Tue Mar 26 12:20:00 2019, MaxMem= 33554432 cpu: 3.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=26001348.
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= 6786 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= 102
NAB= 36 NAA= 15 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
MP4(R+Q)= 0.31026703D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.1691516D-02 conv= 1.00D-05.
RLE energy= -0.3268129084
E3= -0.22265622D-01 EROMP3= -0.78421414713D+02
E4(SDQ)= -0.21579954D-02 ROMP4(SDQ)= -0.78423572708D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32658985 E(Corr)= -78.390388010
NORM(A)= 0.10513073D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.7236767D-01 conv= 1.00D-05.
RLE energy= -0.3328530212
DE(Corr)= -0.34840533 E(CORR)= -78.412203492 Delta=-2.18D-02
NORM(A)= 0.10535878D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.9591603D-01 conv= 1.00D-05.
RLE energy= -0.3441185364
DE(Corr)= -0.35080972 E(CORR)= -78.414607875 Delta=-2.40D-03
NORM(A)= 0.10587650D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.8664878D-01 conv= 1.00D-05.
RLE energy= -0.3565274198
DE(Corr)= -0.35408348 E(CORR)= -78.417881637 Delta=-3.27D-03
NORM(A)= 0.10664120D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.9117130D-02 conv= 1.00D-05.
RLE energy= -0.3596489511
DE(Corr)= -0.35871755 E(CORR)= -78.422515705 Delta=-4.63D-03
NORM(A)= 0.10687023D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 4.1821832D-03 conv= 1.00D-05.
RLE energy= -0.3599143399
DE(Corr)= -0.35981060 E(CORR)= -78.423608763 Delta=-1.09D-03
NORM(A)= 0.10689279D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 7.3843731D-04 conv= 1.00D-05.
RLE energy= -0.3599107546
DE(Corr)= -0.35991147 E(CORR)= -78.423709628 Delta=-1.01D-04
NORM(A)= 0.10689315D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.1388954D-04 conv= 1.00D-05.
RLE energy= -0.3599124927
DE(Corr)= -0.35991326 E(CORR)= -78.423711419 Delta=-1.79D-06
NORM(A)= 0.10689306D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 5.2288061D-05 conv= 1.00D-05.
RLE energy= -0.3599119968
DE(Corr)= -0.35991198 E(CORR)= -78.423710136 Delta= 1.28D-06
NORM(A)= 0.10689307D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.4567423D-05 conv= 1.00D-05.
RLE energy= -0.3599121256
DE(Corr)= -0.35991223 E(CORR)= -78.423710391 Delta=-2.54D-07
NORM(A)= 0.10689305D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 4.2969470D-06 conv= 1.00D-05.
RLE energy= -0.3599121595
DE(Corr)= -0.35991214 E(CORR)= -78.423710302 Delta= 8.91D-08
NORM(A)= 0.10689305D+01
CI/CC converged in 11 iterations to DelEn= 8.91D-08 Conv= 1.00D-07 ErrA1= 4.30D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 8 8 9 9 -0.117503D+00
Largest amplitude= 1.18D-01
Time for triples= 820.73 seconds.
T4(CCSD)= -0.15351885D-01
T5(CCSD)= 0.41037762D-03
CCSD(T)= -0.78438651809D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 14:36:26 2019, MaxMem= 33554432 cpu: 841.1
(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 (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U)
Virtual (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B2U)
(B3U) (AG) (B2G) (B1U) (B2U) (AG) (B1U) (B1G)
(B3G) (B1U) (AU) (B3G) (B3U) (AG) (B3G) (B2U)
(B2G) (AG) (B1G) (B3U) (B1U) (B2U) (B2G) (B2U)
(B1U) (AG) (B3G) (AU) (B1U) (B1U) (AG) (B3G) (AG)
(B3U) (B2G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G)
(B1G) (B3G) (B2U) (B3U) (B1G) (AG) (AU) (AG) (B2G)
(B1U) (B2U) (B3G) (B1U) (B2G) (B1U) (B3U) (AU)
(AG) (B1G) (B2U) (B3G) (AU) (B1U) (AG) (B2G) (B2U)
(B3G) (B3U) (B1G) (B3G) (AG) (B1U) (B3U) (B2G)
(B1U) (B2U) (AU) (AG) (B1U) (B2G) (B3U) (B3G)
(AG) (B2U) (AG) (B1G) (B3G) (B2G) (B1U) (AU) (B2U)
(AG) (B1U) (B3G) (B2U) (B1U) (B3G) (AG) (B1U)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -11.22987 -11.22810 -1.03342 -0.79106 -0.64010
Alpha occ. eigenvalues -- -0.58923 -0.50331 -0.37786
Alpha virt. eigenvalues -- 0.15294 0.15911 0.18643 0.19076 0.24152
Alpha virt. eigenvalues -- 0.36913 0.37465 0.43825 0.44598 0.48663
Alpha virt. eigenvalues -- 0.56604 0.59003 0.59309 0.63602 0.63728
Alpha virt. eigenvalues -- 0.67907 0.69479 0.79762 0.82944 0.84700
Alpha virt. eigenvalues -- 0.87495 0.98701 1.08670 1.10390 1.18078
Alpha virt. eigenvalues -- 1.21124 1.21640 1.23518 1.29507 1.31881
Alpha virt. eigenvalues -- 1.38060 1.47260 1.48278 1.55072 1.58330
Alpha virt. eigenvalues -- 1.61024 1.61175 1.80557 1.82075 1.88993
Alpha virt. eigenvalues -- 2.32102 2.36561 2.55235 2.55673 2.61240
Alpha virt. eigenvalues -- 2.63931 2.72009 2.73948 2.89675 2.94537
Alpha virt. eigenvalues -- 3.07871 3.09388 3.09612 3.10768 3.11902
Alpha virt. eigenvalues -- 3.14156 3.16422 3.19950 3.23246 3.35254
Alpha virt. eigenvalues -- 3.40507 3.40647 3.42206 3.48754 3.49390
Alpha virt. eigenvalues -- 3.52795 3.58053 3.61004 3.72388 3.78269
Alpha virt. eigenvalues -- 3.91617 3.92994 3.94014 4.01417 4.01685
Alpha virt. eigenvalues -- 4.05386 4.13204 4.18663 4.22037 4.22709
Alpha virt. eigenvalues -- 4.28022 4.32535 4.35564 4.38979 4.44662
Alpha virt. eigenvalues -- 4.54656 4.67294 4.86008 4.87506 4.90959
Alpha virt. eigenvalues -- 4.94599 5.00766 5.10372 5.20802 5.21257
Alpha virt. eigenvalues -- 5.35641 5.37955 5.43373 5.52126 5.53358
Alpha virt. eigenvalues -- 5.64714 5.76040 6.26849 6.34553 6.39184
Alpha virt. eigenvalues -- 6.82274 11.72814 14.79157
Molecular Orbital Coefficients:
1 2 3 4 5
(AG)--O (B1U)--O (AG)--O (B1U)--O (B2U)--O
Eigenvalues -- -11.22987 -11.22810 -1.03342 -0.79106 -0.64010
1 1 C 1S 0.69181 0.69226 -0.14556 -0.10989 0.00000
2 2S -0.00530 -0.00460 0.34701 0.27596 0.00000
3 3S 0.02940 0.02923 0.07206 0.05810 0.00000
4 4S 0.00247 0.00397 0.12896 0.18543 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.17413
7 5PZ 0.00010 0.00054 -0.06425 0.08904 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.20814
10 6PZ -0.00039 -0.00356 -0.05109 0.10378 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.07533
13 7PZ 0.00023 -0.00145 -0.00553 0.02062 0.00000
14 8D 0 0.00019 0.00065 0.01262 -0.00062 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00476
17 8D+2 -0.00035 -0.00045 -0.00666 -0.00941 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00026 0.00163 0.00938 0.00146 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00433
22 9D+2 -0.00016 0.00112 -0.00950 -0.01802 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00023 -0.00073 -0.00734 -0.00358 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00502
27 10F+2 -0.00030 -0.00038 -0.00493 -0.00335 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00111
31 2 C 1S 0.69181 -0.69226 -0.14556 0.10989 0.00000
32 2S -0.00530 0.00460 0.34701 -0.27596 0.00000
33 3S 0.02940 -0.02923 0.07206 -0.05810 0.00000
34 4S 0.00247 -0.00397 0.12896 -0.18543 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.17413
37 5PZ -0.00010 0.00054 0.06425 0.08904 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.20814
40 6PZ 0.00039 -0.00356 0.05109 0.10378 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.07533
43 7PZ -0.00023 -0.00145 0.00553 0.02062 0.00000
44 8D 0 0.00019 -0.00065 0.01262 0.00062 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00476
47 8D+2 -0.00035 0.00045 -0.00666 0.00941 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00026 -0.00163 0.00938 -0.00146 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00433
52 9D+2 -0.00016 -0.00112 -0.00950 0.01802 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00023 -0.00073 0.00734 -0.00358 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00502
57 10F+2 0.00030 -0.00038 0.00493 -0.00335 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00111
61 3 H 1S 0.00007 0.00006 0.04946 0.08768 0.09322
62 2S 0.00001 0.00169 0.03736 0.10768 0.14563
63 3S -0.00051 -0.00005 0.00210 0.02322 0.04496
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00019 0.00020 -0.00314 -0.00792 -0.00603
66 4PZ 0.00013 0.00013 -0.00300 -0.00334 -0.00683
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY -0.00009 -0.00040 0.00498 -0.00582 -0.00706
69 5PZ 0.00016 -0.00061 0.00253 0.00027 -0.00941
70 6D 0 0.00000 0.00007 0.00056 -0.00082 0.00135
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00018 -0.00016 -0.00037 0.00104 0.00295
73 6D+2 0.00006 0.00008 0.00042 -0.00132 -0.00093
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00007 0.00006 0.04946 0.08768 -0.09322
76 2S 0.00001 0.00169 0.03736 0.10768 -0.14563
77 3S -0.00051 -0.00005 0.00210 0.02322 -0.04496
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY -0.00019 -0.00020 0.00314 0.00792 -0.00603
80 4PZ 0.00013 0.00013 -0.00300 -0.00334 0.00683
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00009 0.00040 -0.00498 0.00582 -0.00706
83 5PZ 0.00016 -0.00061 0.00253 0.00027 0.00941
84 6D 0 0.00000 0.00007 0.00056 -0.00082 -0.00135
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00018 0.00016 0.00037 -0.00104 0.00295
87 6D+2 0.00006 0.00008 0.00042 -0.00132 0.00093
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00007 -0.00006 0.04946 -0.08768 0.09322
90 2S 0.00001 -0.00169 0.03736 -0.10768 0.14563
91 3S -0.00051 0.00005 0.00210 -0.02322 0.04496
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00019 -0.00020 -0.00314 0.00792 -0.00603
94 4PZ -0.00013 0.00013 0.00300 -0.00334 0.00683
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY -0.00009 0.00040 0.00498 0.00582 -0.00706
97 5PZ -0.00016 -0.00061 -0.00253 0.00027 0.00941
98 6D 0 0.00000 -0.00007 0.00056 0.00082 0.00135
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00018 -0.00016 0.00037 0.00104 -0.00295
101 6D+2 0.00006 -0.00008 0.00042 0.00132 -0.00093
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00007 -0.00006 0.04946 -0.08768 -0.09322
104 2S 0.00001 -0.00169 0.03736 -0.10768 -0.14563
105 3S -0.00051 0.00005 0.00210 -0.02322 -0.04496
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY -0.00019 0.00020 0.00314 -0.00792 -0.00603
108 4PZ -0.00013 0.00013 0.00300 -0.00334 -0.00683
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00009 -0.00040 -0.00498 -0.00582 -0.00706
111 5PZ -0.00016 -0.00061 -0.00253 0.00027 -0.00941
112 6D 0 0.00000 -0.00007 0.00056 0.00082 -0.00135
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 -0.00018 0.00016 -0.00037 -0.00104 -0.00295
115 6D+2 0.00006 -0.00008 0.00042 0.00132 0.00093
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(AG)--O (B3G)--O (B3U)--O (B2G)--V (AG)--V
Eigenvalues -- -0.58923 -0.50331 -0.37786 0.15294 0.15911
1 1 C 1S 0.01033 0.00000 0.00000 0.00000 -0.04283
2 2S -0.02740 0.00000 0.00000 0.00000 0.14010
3 3S -0.00489 0.00000 0.00000 0.00000 0.02709
4 4S 0.01778 0.00000 0.00000 0.00000 2.01257
5 5PX 0.00000 0.00000 0.20370 0.18551 0.00000
6 5PY 0.00000 0.16439 0.00000 0.00000 0.00000
7 5PZ 0.22732 0.00000 0.00000 0.00000 0.06214
8 6PX 0.00000 0.00000 0.27739 0.21164 0.00000
9 6PY 0.00000 0.20838 0.00000 0.00000 0.00000
10 6PZ 0.26201 0.00000 0.00000 0.00000 0.21417
11 7PX 0.00000 0.00000 0.21865 0.83889 0.00000
12 7PY 0.00000 0.12732 0.00000 0.00000 0.00000
13 7PZ 0.09811 0.00000 0.00000 0.00000 0.65388
14 8D 0 -0.01590 0.00000 0.00000 0.00000 0.00069
15 8D+1 0.00000 0.00000 -0.01435 0.01697 0.00000
16 8D-1 0.00000 0.02070 0.00000 0.00000 0.00000
17 8D+2 -0.00771 0.00000 0.00000 0.00000 -0.00108
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.01261 0.00000 0.00000 0.00000 0.02131
20 9D+1 0.00000 0.00000 -0.02744 -0.00530 0.00000
21 9D-1 0.00000 0.03630 0.00000 0.00000 0.00000
22 9D+2 -0.00893 0.00000 0.00000 0.00000 -0.09746
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00586 0.00000 0.00000 0.00000 -0.00833
25 10F+1 0.00000 0.00000 0.00714 0.00250 0.00000
26 10F-1 0.00000 -0.00158 0.00000 0.00000 0.00000
27 10F+2 -0.00076 0.00000 0.00000 0.00000 -0.01469
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00143 -0.00152 0.00000
30 10F-3 0.00000 -0.00297 0.00000 0.00000 0.00000
31 2 C 1S 0.01033 0.00000 0.00000 0.00000 -0.04283
32 2S -0.02740 0.00000 0.00000 0.00000 0.14010
33 3S -0.00489 0.00000 0.00000 0.00000 0.02709
34 4S 0.01778 0.00000 0.00000 0.00000 2.01257
35 5PX 0.00000 0.00000 0.20370 -0.18551 0.00000
36 5PY 0.00000 -0.16439 0.00000 0.00000 0.00000
37 5PZ -0.22732 0.00000 0.00000 0.00000 -0.06214
38 6PX 0.00000 0.00000 0.27739 -0.21164 0.00000
39 6PY 0.00000 -0.20838 0.00000 0.00000 0.00000
40 6PZ -0.26201 0.00000 0.00000 0.00000 -0.21417
41 7PX 0.00000 0.00000 0.21865 -0.83889 0.00000
42 7PY 0.00000 -0.12732 0.00000 0.00000 0.00000
43 7PZ -0.09811 0.00000 0.00000 0.00000 -0.65388
44 8D 0 -0.01590 0.00000 0.00000 0.00000 0.00069
45 8D+1 0.00000 0.00000 0.01435 0.01697 0.00000
46 8D-1 0.00000 0.02070 0.00000 0.00000 0.00000
47 8D+2 -0.00771 0.00000 0.00000 0.00000 -0.00108
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.01261 0.00000 0.00000 0.00000 0.02131
50 9D+1 0.00000 0.00000 0.02744 -0.00530 0.00000
51 9D-1 0.00000 0.03630 0.00000 0.00000 0.00000
52 9D+2 -0.00893 0.00000 0.00000 0.00000 -0.09746
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00586 0.00000 0.00000 0.00000 0.00833
55 10F+1 0.00000 0.00000 0.00714 -0.00250 0.00000
56 10F-1 0.00000 0.00158 0.00000 0.00000 0.00000
57 10F+2 0.00076 0.00000 0.00000 0.00000 0.01469
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 -0.00143 0.00152 0.00000
60 10F-3 0.00000 0.00297 0.00000 0.00000 0.00000
61 3 H 1S 0.07580 0.11278 0.00000 0.00000 -0.00023
62 2S 0.11973 0.16632 0.00000 0.00000 -0.18239
63 3S 0.04505 0.08272 0.00000 0.00000 -1.18824
64 4PX 0.00000 0.00000 0.00502 0.00935 0.00000
65 4PY -0.00788 -0.00667 0.00000 0.00000 -0.01298
66 4PZ -0.00097 -0.00541 0.00000 0.00000 -0.00142
67 5PX 0.00000 0.00000 0.01326 0.01716 0.00000
68 5PY -0.01153 -0.00210 0.00000 0.00000 0.13601
69 5PZ 0.00169 -0.00484 0.00000 0.00000 0.06550
70 6D 0 -0.00176 -0.00027 0.00000 0.00000 -0.00006
71 6D+1 0.00000 0.00000 -0.00160 -0.00087 0.00000
72 6D-1 0.00114 0.00159 0.00000 0.00000 -0.00649
73 6D+2 -0.00195 -0.00108 0.00000 0.00000 0.00775
74 6D-2 0.00000 0.00000 -0.00159 -0.00412 0.00000
75 4 H 1S 0.07580 -0.11278 0.00000 0.00000 -0.00023
76 2S 0.11973 -0.16632 0.00000 0.00000 -0.18239
77 3S 0.04505 -0.08272 0.00000 0.00000 -1.18824
78 4PX 0.00000 0.00000 0.00502 0.00935 0.00000
79 4PY 0.00788 -0.00667 0.00000 0.00000 0.01298
80 4PZ -0.00097 0.00541 0.00000 0.00000 -0.00142
81 5PX 0.00000 0.00000 0.01326 0.01716 0.00000
82 5PY 0.01153 -0.00210 0.00000 0.00000 -0.13601
83 5PZ 0.00169 0.00484 0.00000 0.00000 0.06550
84 6D 0 -0.00176 0.00027 0.00000 0.00000 -0.00006
85 6D+1 0.00000 0.00000 -0.00160 -0.00087 0.00000
86 6D-1 -0.00114 0.00159 0.00000 0.00000 0.00649
87 6D+2 -0.00195 0.00108 0.00000 0.00000 0.00775
88 6D-2 0.00000 0.00000 0.00159 0.00412 0.00000
89 5 H 1S 0.07580 -0.11278 0.00000 0.00000 -0.00023
90 2S 0.11973 -0.16632 0.00000 0.00000 -0.18239
91 3S 0.04505 -0.08272 0.00000 0.00000 -1.18824
92 4PX 0.00000 0.00000 0.00502 -0.00935 0.00000
93 4PY -0.00788 0.00667 0.00000 0.00000 -0.01298
94 4PZ 0.00097 -0.00541 0.00000 0.00000 0.00142
95 5PX 0.00000 0.00000 0.01326 -0.01716 0.00000
96 5PY -0.01153 0.00210 0.00000 0.00000 0.13601
97 5PZ -0.00169 -0.00484 0.00000 0.00000 -0.06550
98 6D 0 -0.00176 0.00027 0.00000 0.00000 -0.00006
99 6D+1 0.00000 0.00000 0.00160 -0.00087 0.00000
100 6D-1 -0.00114 0.00159 0.00000 0.00000 0.00649
101 6D+2 -0.00195 0.00108 0.00000 0.00000 0.00775
102 6D-2 0.00000 0.00000 -0.00159 0.00412 0.00000
103 6 H 1S 0.07580 0.11278 0.00000 0.00000 -0.00023
104 2S 0.11973 0.16632 0.00000 0.00000 -0.18239
105 3S 0.04505 0.08272 0.00000 0.00000 -1.18824
106 4PX 0.00000 0.00000 0.00502 -0.00935 0.00000
107 4PY 0.00788 0.00667 0.00000 0.00000 0.01298
108 4PZ 0.00097 0.00541 0.00000 0.00000 0.00142
109 5PX 0.00000 0.00000 0.01326 -0.01716 0.00000
110 5PY 0.01153 0.00210 0.00000 0.00000 -0.13601
111 5PZ -0.00169 0.00484 0.00000 0.00000 -0.06550
112 6D 0 -0.00176 -0.00027 0.00000 0.00000 -0.00006
113 6D+1 0.00000 0.00000 0.00160 -0.00087 0.00000
114 6D-1 0.00114 0.00159 0.00000 0.00000 -0.00649
115 6D+2 -0.00195 -0.00108 0.00000 0.00000 0.00775
116 6D-2 0.00000 0.00000 0.00159 -0.00412 0.00000
11 12 13 14 15
(B1U)--V (B2U)--V (B3G)--V (B1U)--V (AG)--V
Eigenvalues -- 0.18643 0.19076 0.24152 0.36913 0.37465
1 1 C 1S -0.05086 0.00000 0.00000 -0.01143 0.00314
2 2S 0.18452 0.00000 0.00000 0.06581 0.14241
3 3S 0.02627 0.00000 0.00000 -0.00666 0.05628
4 4S 3.40233 0.00000 0.00000 6.32429 0.83327
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.10419 0.08830 0.00000 0.00000
7 5PZ 0.03780 0.00000 0.00000 -0.02274 -0.06993
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.23769 0.29986 0.00000 0.00000
10 6PZ 0.09778 0.00000 0.00000 -0.64040 -0.36549
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.96678 2.72055 0.00000 0.00000
13 7PZ -0.06237 0.00000 0.00000 -5.16605 1.41062
14 8D 0 -0.00499 0.00000 0.00000 -0.01056 0.04336
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00916 0.02080 0.00000 0.00000
17 8D+2 0.00129 0.00000 0.00000 -0.00298 0.01706
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.03610 0.00000 0.00000 0.38406 -0.19690
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.06077 0.05421 0.00000 0.00000
22 9D+2 -0.17063 0.00000 0.00000 0.06509 -0.01752
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00894 0.00000 0.00000 -0.02984 0.02140
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.00160 0.00094 0.00000 0.00000
27 10F+2 -0.00559 0.00000 0.00000 0.01334 -0.00937
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00539 -0.01565 0.00000 0.00000
31 2 C 1S 0.05086 0.00000 0.00000 0.01143 0.00314
32 2S -0.18452 0.00000 0.00000 -0.06581 0.14241
33 3S -0.02627 0.00000 0.00000 0.00666 0.05628
34 4S -3.40233 0.00000 0.00000 -6.32429 0.83327
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.10419 -0.08830 0.00000 0.00000
37 5PZ 0.03780 0.00000 0.00000 -0.02274 0.06993
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.23769 -0.29986 0.00000 0.00000
40 6PZ 0.09778 0.00000 0.00000 -0.64040 0.36549
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 -0.96678 -2.72055 0.00000 0.00000
43 7PZ -0.06237 0.00000 0.00000 -5.16605 -1.41062
44 8D 0 0.00499 0.00000 0.00000 0.01056 0.04336
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 -0.00916 0.02080 0.00000 0.00000
47 8D+2 -0.00129 0.00000 0.00000 0.00298 0.01706
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.03610 0.00000 0.00000 -0.38406 -0.19690
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.06077 0.05421 0.00000 0.00000
52 9D+2 0.17063 0.00000 0.00000 -0.06509 -0.01752
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00894 0.00000 0.00000 -0.02984 -0.02140
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 -0.00160 -0.00094 0.00000 0.00000
57 10F+2 -0.00559 0.00000 0.00000 0.01334 0.00937
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00539 0.01565 0.00000 0.00000
61 3 H 1S -0.00337 0.01414 0.02586 0.02519 -0.01666
62 2S -0.24953 0.07099 -0.23722 0.29145 -0.35086
63 3S -1.35710 1.54825 -2.45137 1.31664 -0.14233
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY -0.01313 0.00995 -0.00964 0.00627 -0.00006
66 4PZ -0.00810 0.01297 -0.01305 -0.01762 0.00922
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.14495 -0.08324 0.11893 -0.07976 -0.07002
69 5PZ 0.09746 -0.07719 0.13177 -0.02221 0.03078
70 6D 0 -0.00210 -0.00029 -0.00195 -0.00042 -0.00610
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00523 0.00404 -0.01134 0.01031 -0.00034
73 6D+2 0.00577 -0.00315 0.00495 -0.00449 -0.01168
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S -0.00337 -0.01414 -0.02586 0.02519 -0.01666
76 2S -0.24953 -0.07099 0.23722 0.29145 -0.35086
77 3S -1.35710 -1.54825 2.45137 1.31664 -0.14233
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.01313 0.00995 -0.00964 -0.00627 0.00006
80 4PZ -0.00810 -0.01297 0.01305 -0.01762 0.00922
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY -0.14495 -0.08324 0.11893 0.07976 0.07002
83 5PZ 0.09746 0.07719 -0.13177 -0.02221 0.03078
84 6D 0 -0.00210 0.00029 0.00195 -0.00042 -0.00610
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00523 0.00404 -0.01134 -0.01031 0.00034
87 6D+2 0.00577 0.00315 -0.00495 -0.00449 -0.01168
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00337 0.01414 -0.02586 -0.02519 -0.01666
90 2S 0.24953 0.07099 0.23722 -0.29145 -0.35086
91 3S 1.35710 1.54825 2.45137 -1.31664 -0.14233
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.01313 0.00995 0.00964 -0.00627 -0.00006
94 4PZ -0.00810 -0.01297 -0.01305 -0.01762 -0.00922
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY -0.14495 -0.08324 -0.11893 0.07976 -0.07002
97 5PZ 0.09746 0.07719 0.13177 -0.02221 -0.03078
98 6D 0 0.00210 -0.00029 0.00195 0.00042 -0.00610
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 -0.00523 -0.00404 -0.01134 0.01031 0.00034
101 6D+2 -0.00577 -0.00315 -0.00495 0.00449 -0.01168
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00337 -0.01414 0.02586 -0.02519 -0.01666
104 2S 0.24953 -0.07099 -0.23722 -0.29145 -0.35086
105 3S 1.35710 -1.54825 -2.45137 -1.31664 -0.14233
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY -0.01313 0.00995 0.00964 0.00627 0.00006
108 4PZ -0.00810 0.01297 0.01305 -0.01762 -0.00922
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.14495 -0.08324 -0.11893 -0.07976 0.07002
111 5PZ 0.09746 -0.07719 -0.13177 -0.02221 -0.03078
112 6D 0 0.00210 0.00029 -0.00195 0.00042 -0.00610
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00523 -0.00404 -0.01134 -0.01031 -0.00034
115 6D+2 -0.00577 0.00315 0.00495 0.00449 -0.01168
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(B2U)--V (B3U)--V (AG)--V (B2G)--V (B1U)--V
Eigenvalues -- 0.43825 0.44598 0.48663 0.56604 0.59003
1 1 C 1S 0.00000 0.00000 0.01385 0.00000 -0.04677
2 2S 0.00000 0.00000 -0.12049 0.00000 0.13045
3 3S 0.00000 0.00000 -0.06772 0.00000 -0.07431
4 4S 0.00000 0.00000 2.06049 0.00000 8.05226
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98 6D 0 0.00825 0.00000 0.00135 0.00000 0.00903
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100 6D-1 0.01291 0.00000 0.02642 0.00000 -0.02705
101 6D+2 0.00965 0.00000 0.02827 0.00000 -0.02064
102 6D-2 0.00000 0.00180 0.00000 0.00555 0.00000
103 6 H 1S 0.06001 0.00000 -0.02425 0.00000 0.03608
104 2S 1.08749 0.00000 -1.03888 0.00000 1.86943
105 3S 0.28507 0.00000 -0.32544 0.00000 -0.16317
106 4PX 0.00000 0.00628 0.00000 -0.00896 0.00000
107 4PY 0.01887 0.00000 -0.01778 0.00000 0.03154
108 4PZ 0.01179 0.00000 -0.00527 0.00000 0.01395
109 5PX 0.00000 -0.04749 0.00000 0.07039 0.00000
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112 6D 0 -0.00825 0.00000 0.00135 0.00000 0.00903
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116 6D-2 0.00000 -0.00180 0.00000 -0.00555 0.00000
21 22 23 24 25
(B2U)--V (AG)--V (B1U)--V (B1G)--V (B3G)--V
Eigenvalues -- 0.59309 0.63602 0.63728 0.67907 0.69479
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12 7PY 2.18759 0.00000 0.00000 0.00000 5.85736
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32 2S 0.00000 -0.19763 0.20427 0.00000 0.00000
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42 7PY 2.18759 0.00000 0.00000 0.00000 -5.85736
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53 9D-2 0.00000 0.00000 0.00000 0.39187 0.00000
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55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00552 0.00000 0.00000 0.00000 -0.01837
57 10F+2 0.00000 0.06705 -0.07125 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00235 0.00000
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60 10F-3 -0.04954 0.00000 0.00000 0.00000 0.05279
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63 3S -1.84336 -1.34567 -1.56611 0.00000 -2.79155
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66 4PZ -0.00307 0.00598 0.00638 0.00000 -0.00299
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68 5PY 0.52112 0.63889 0.75427 0.00000 0.47725
69 5PZ 0.38884 0.27115 0.56672 0.00000 0.38519
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74 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
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76 2S 0.94048 -0.79148 -1.65246 0.00000 1.41199
77 3S 1.84336 -1.34567 -1.56611 0.00000 2.79155
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84 6D 0 -0.00097 0.00424 -0.00890 0.00000 -0.00252
85 6D+1 0.00000 0.00000 0.00000 -0.00314 0.00000
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88 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
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90 2S -0.94048 -0.79148 1.65246 0.00000 1.41199
91 3S -1.84336 -1.34567 1.56611 0.00000 2.79155
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99 6D+1 0.00000 0.00000 0.00000 -0.00314 0.00000
100 6D-1 0.03391 0.03213 -0.04078 0.00000 -0.03061
101 6D+2 0.02057 0.03620 -0.03567 0.00000 -0.01760
102 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
103 6 H 1S -0.05821 0.06744 -0.07572 0.00000 0.04248
104 2S 0.94048 -0.79148 1.65246 0.00000 -1.41199
105 3S 1.84336 -1.34567 1.56611 0.00000 -2.79155
106 4PX 0.00000 0.00000 0.00000 0.02449 0.00000
107 4PY 0.00648 0.00224 0.00664 0.00000 -0.01001
108 4PZ -0.00307 -0.00598 0.00638 0.00000 0.00299
109 5PX 0.00000 0.00000 0.00000 -0.23751 0.00000
110 5PY 0.52112 -0.63889 0.75427 0.00000 -0.47725
111 5PZ 0.38884 -0.27115 0.56672 0.00000 -0.38519
112 6D 0 -0.00097 0.00424 0.00890 0.00000 0.00252
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114 6D-1 0.03391 -0.03213 0.04078 0.00000 -0.03061
115 6D+2 -0.02057 0.03620 -0.03567 0.00000 0.01760
116 6D-2 0.00000 0.00000 0.00000 0.01019 0.00000
26 27 28 29 30
(B1U)--V (AU)--V (B3G)--V (B3U)--V (AG)--V
Eigenvalues -- 0.79762 0.82944 0.84700 0.87495 0.98701
1 1 C 1S 0.07266 0.00000 0.00000 0.00000 -0.01530
2 2S -0.15753 0.00000 0.00000 0.00000 -0.01152
3 3S -0.11610 0.00000 0.00000 0.00000 -0.06957
4 4S 9.12333 0.00000 0.00000 0.00000 1.44369
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10 6PZ -0.43897 0.00000 0.00000 0.00000 0.15436
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12 7PY 0.00000 0.00000 3.75097 0.00000 0.00000
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14 8D 0 0.05195 0.00000 0.00000 0.00000 -0.01520
15 8D+1 0.00000 0.00000 0.00000 0.00745 0.00000
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28 10F-2 0.00000 -0.03130 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.01278 0.00000
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32 2S 0.15753 0.00000 0.00000 0.00000 -0.01152
33 3S 0.11610 0.00000 0.00000 0.00000 -0.06957
34 4S -9.12333 0.00000 0.00000 0.00000 1.44369
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39 6PY 0.00000 0.00000 -0.42157 0.00000 0.00000
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53 9D-2 0.00000 -0.12941 0.00000 0.00000 0.00000
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62 2S -0.37794 0.00000 -1.94429 0.00000 -0.88558
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100 6D-1 0.00135 0.00000 -0.00051 0.00000 0.00318
101 6D+2 0.00423 0.00000 -0.00935 0.00000 -0.00085
102 6D-2 0.00000 0.00836 0.00000 -0.00197 0.00000
103 6 H 1S 0.00842 0.00000 -0.04275 0.00000 -0.01976
104 2S 0.37794 0.00000 -1.94429 0.00000 -0.88558
105 3S -0.79018 0.00000 -0.85445 0.00000 -0.20257
106 4PX 0.00000 -0.03562 0.00000 -0.02757 0.00000
107 4PY 0.00981 0.00000 -0.01798 0.00000 -0.01644
108 4PZ -0.00902 0.00000 -0.02188 0.00000 -0.04105
109 5PX 0.00000 0.49164 0.00000 0.35034 0.00000
110 5PY -0.11155 0.00000 -0.27576 0.00000 -0.02378
111 5PZ 0.21282 0.00000 0.20853 0.00000 0.33483
112 6D 0 0.00772 0.00000 0.02156 0.00000 0.00153
113 6D+1 0.00000 0.00522 0.00000 -0.00545 0.00000
114 6D-1 -0.00135 0.00000 -0.00051 0.00000 -0.00318
115 6D+2 0.00423 0.00000 0.00935 0.00000 -0.00085
116 6D-2 0.00000 0.00836 0.00000 0.00197 0.00000
31 32 33 34 35
(B3G)--V (B2U)--V (B2G)--V (AG)--V (B1G)--V
Eigenvalues -- 1.08670 1.10390 1.18078 1.21124 1.21640
1 1 C 1S 0.00000 0.00000 0.00000 -0.01654 0.00000
2 2S 0.00000 0.00000 0.00000 -0.24990 0.00000
3 3S 0.00000 0.00000 0.00000 -0.20006 0.00000
4 4S 0.00000 0.00000 0.00000 1.35730 0.00000
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12 7PY 2.77704 -1.36334 0.00000 0.00000 0.00000
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32 2S 0.00000 0.00000 0.00000 -0.24990 0.00000
33 3S 0.00000 0.00000 0.00000 -0.20006 0.00000
34 4S 0.00000 0.00000 0.00000 1.35730 0.00000
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52 9D+2 0.00000 0.00000 0.00000 -0.59770 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.86445
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58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.05766
59 10F+3 0.00000 0.00000 0.04464 0.00000 0.00000
60 10F-3 0.01984 0.04746 0.00000 0.00000 0.00000
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62 2S -0.12261 1.59270 0.00000 -0.91879 0.00000
63 3S -0.83985 0.46767 0.00000 -0.12800 0.00000
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66 4PZ -0.02536 0.01548 0.00000 -0.00633 0.00000
67 5PX 0.00000 0.00000 -0.78383 0.00000 -0.81308
68 5PY -0.78166 0.08888 0.00000 0.20584 0.00000
69 5PZ 0.36853 -0.57984 0.00000 0.50549 0.00000
70 6D 0 -0.03547 0.01026 0.00000 0.02252 0.00000
71 6D+1 0.00000 0.00000 0.00819 0.00000 0.01201
72 6D-1 0.00684 0.02414 0.00000 -0.03966 0.00000
73 6D+2 -0.01709 -0.02049 0.00000 0.03515 0.00000
74 6D-2 0.00000 0.00000 0.01301 0.00000 0.03835
75 4 H 1S 0.00396 0.02504 0.00000 -0.01680 0.00000
76 2S 0.12261 -1.59270 0.00000 -0.91879 0.00000
77 3S 0.83985 -0.46767 0.00000 -0.12800 0.00000
78 4PX 0.00000 0.00000 0.05334 0.00000 -0.04708
79 4PY 0.02966 -0.04927 0.00000 -0.04229 0.00000
80 4PZ 0.02536 -0.01548 0.00000 -0.00633 0.00000
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82 5PY -0.78166 0.08888 0.00000 -0.20584 0.00000
83 5PZ -0.36853 0.57984 0.00000 0.50549 0.00000
84 6D 0 0.03547 -0.01026 0.00000 0.02252 0.00000
85 6D+1 0.00000 0.00000 0.00819 0.00000 -0.01201
86 6D-1 0.00684 0.02414 0.00000 0.03966 0.00000
87 6D+2 0.01709 0.02049 0.00000 0.03515 0.00000
88 6D-2 0.00000 0.00000 -0.01301 0.00000 0.03835
89 5 H 1S 0.00396 -0.02504 0.00000 -0.01680 0.00000
90 2S 0.12261 1.59270 0.00000 -0.91879 0.00000
91 3S 0.83985 0.46767 0.00000 -0.12800 0.00000
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97 5PZ 0.36853 0.57984 0.00000 -0.50549 0.00000
98 6D 0 0.03547 0.01026 0.00000 0.02252 0.00000
99 6D+1 0.00000 0.00000 0.00819 0.00000 -0.01201
100 6D-1 0.00684 -0.02414 0.00000 0.03966 0.00000
101 6D+2 0.01709 -0.02049 0.00000 0.03515 0.00000
102 6D-2 0.00000 0.00000 -0.01301 0.00000 0.03835
103 6 H 1S -0.00396 0.02504 0.00000 -0.01680 0.00000
104 2S -0.12261 -1.59270 0.00000 -0.91879 0.00000
105 3S -0.83985 -0.46767 0.00000 -0.12800 0.00000
106 4PX 0.00000 0.00000 -0.05334 0.00000 -0.04708
107 4PY -0.02966 -0.04927 0.00000 -0.04229 0.00000
108 4PZ 0.02536 0.01548 0.00000 0.00633 0.00000
109 5PX 0.00000 0.00000 0.78383 0.00000 0.81308
110 5PY 0.78166 0.08888 0.00000 -0.20584 0.00000
111 5PZ -0.36853 -0.57984 0.00000 -0.50549 0.00000
112 6D 0 -0.03547 -0.01026 0.00000 0.02252 0.00000
113 6D+1 0.00000 0.00000 0.00819 0.00000 0.01201
114 6D-1 0.00684 -0.02414 0.00000 -0.03966 0.00000
115 6D+2 -0.01709 0.02049 0.00000 0.03515 0.00000
116 6D-2 0.00000 0.00000 0.01301 0.00000 0.03835
36 37 38 39 40
(B3U)--V (B1U)--V (B2U)--V (B2G)--V (B2U)--V
Eigenvalues -- 1.23518 1.29507 1.31881 1.38060 1.47260
1 1 C 1S 0.00000 0.03829 0.00000 0.00000 0.00000
2 2S 0.00000 -0.13013 0.00000 0.00000 0.00000
3 3S 0.00000 -0.06198 0.00000 0.00000 0.00000
4 4S 0.00000 -0.67468 0.00000 0.00000 0.00000
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6 5PY 0.00000 0.00000 -0.04790 0.00000 0.13602
7 5PZ 0.00000 0.18861 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.00000 -0.71911 0.00000 3.89741
10 6PZ 0.00000 0.22116 0.00000 0.00000 0.00000
11 7PX -0.28677 0.00000 0.00000 -0.61805 0.00000
12 7PY 0.00000 0.00000 0.18434 0.00000 1.63820
13 7PZ 0.00000 1.55035 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.02236 0.00000 0.00000 0.00000
15 8D+1 0.01772 0.00000 0.00000 -0.04888 0.00000
16 8D-1 0.00000 0.00000 -0.05045 0.00000 0.05554
17 8D+2 0.00000 -0.01885 0.00000 0.00000 0.00000
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21 9D-1 0.00000 0.00000 -1.02152 0.00000 1.82105
22 9D+2 0.00000 -0.25783 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 10F-1 0.00000 0.00000 -0.07448 0.00000 0.03799
27 10F+2 0.00000 -0.05981 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.03412 0.00000 0.00000 -0.04107 0.00000
30 10F-3 0.00000 0.00000 0.03505 0.00000 -0.10812
31 2 C 1S 0.00000 -0.03829 0.00000 0.00000 0.00000
32 2S 0.00000 0.13013 0.00000 0.00000 0.00000
33 3S 0.00000 0.06198 0.00000 0.00000 0.00000
34 4S 0.00000 0.67468 0.00000 0.00000 0.00000
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36 5PY 0.00000 0.00000 -0.04790 0.00000 0.13602
37 5PZ 0.00000 0.18861 0.00000 0.00000 0.00000
38 6PX -0.58982 0.00000 0.00000 0.60007 0.00000
39 6PY 0.00000 0.00000 -0.71911 0.00000 3.89741
40 6PZ 0.00000 0.22116 0.00000 0.00000 0.00000
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42 7PY 0.00000 0.00000 0.18434 0.00000 1.63820
43 7PZ 0.00000 1.55035 0.00000 0.00000 0.00000
44 8D 0 0.00000 -0.02236 0.00000 0.00000 0.00000
45 8D+1 -0.01772 0.00000 0.00000 -0.04888 0.00000
46 8D-1 0.00000 0.00000 0.05045 0.00000 -0.05554
47 8D+2 0.00000 0.01885 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.54069 0.00000 0.00000 0.00000
50 9D+1 0.73177 0.00000 0.00000 1.98146 0.00000
51 9D-1 0.00000 0.00000 1.02152 0.00000 -1.82105
52 9D+2 0.00000 0.25783 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10F+1 -0.02275 0.00000 0.00000 0.10616 0.00000
56 10F-1 0.00000 0.00000 -0.07448 0.00000 0.03799
57 10F+2 0.00000 -0.05981 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.03412 0.00000 0.00000 0.04107 0.00000
60 10F-3 0.00000 0.00000 0.03505 0.00000 -0.10812
61 3 H 1S 0.00000 0.03958 -0.11428 0.00000 0.01007
62 2S 0.00000 -0.48513 1.05163 0.00000 -3.75812
63 3S 0.00000 -0.26768 -0.47723 0.00000 -1.10596
64 4PX -0.05425 0.00000 0.00000 0.01757 0.00000
65 4PY 0.00000 0.00204 -0.01694 0.00000 -0.01150
66 4PZ 0.00000 0.05985 -0.05719 0.00000 -0.00316
67 5PX 0.77194 0.00000 0.00000 -0.44168 0.00000
68 5PY 0.00000 0.22956 -0.30143 0.00000 1.94172
69 5PZ 0.00000 -0.75969 0.51577 0.00000 1.12827
70 6D 0 0.00000 0.00770 -0.01353 0.00000 0.00224
71 6D+1 -0.02546 0.00000 0.00000 0.03061 0.00000
72 6D-1 0.00000 -0.00257 0.00484 0.00000 -0.10041
73 6D+2 0.00000 0.01175 -0.01935 0.00000 0.07013
74 6D-2 -0.02055 0.00000 0.00000 0.02295 0.00000
75 4 H 1S 0.00000 0.03958 0.11428 0.00000 -0.01007
76 2S 0.00000 -0.48513 -1.05163 0.00000 3.75812
77 3S 0.00000 -0.26768 0.47723 0.00000 1.10596
78 4PX -0.05425 0.00000 0.00000 0.01757 0.00000
79 4PY 0.00000 -0.00204 -0.01694 0.00000 -0.01150
80 4PZ 0.00000 0.05985 0.05719 0.00000 0.00316
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82 5PY 0.00000 -0.22956 -0.30143 0.00000 1.94172
83 5PZ 0.00000 -0.75969 -0.51577 0.00000 -1.12827
84 6D 0 0.00000 0.00770 0.01353 0.00000 -0.00224
85 6D+1 -0.02546 0.00000 0.00000 0.03061 0.00000
86 6D-1 0.00000 0.00257 0.00484 0.00000 -0.10041
87 6D+2 0.00000 0.01175 0.01935 0.00000 -0.07013
88 6D-2 0.02055 0.00000 0.00000 -0.02295 0.00000
89 5 H 1S 0.00000 -0.03958 -0.11428 0.00000 0.01007
90 2S 0.00000 0.48513 1.05163 0.00000 -3.75812
91 3S 0.00000 0.26768 -0.47723 0.00000 -1.10596
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93 4PY 0.00000 -0.00204 -0.01694 0.00000 -0.01150
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98 6D 0 0.00000 -0.00770 -0.01353 0.00000 0.00224
99 6D+1 0.02546 0.00000 0.00000 0.03061 0.00000
100 6D-1 0.00000 -0.00257 -0.00484 0.00000 0.10041
101 6D+2 0.00000 -0.01175 -0.01935 0.00000 0.07013
102 6D-2 -0.02055 0.00000 0.00000 -0.02295 0.00000
103 6 H 1S 0.00000 -0.03958 0.11428 0.00000 -0.01007
104 2S 0.00000 0.48513 -1.05163 0.00000 3.75812
105 3S 0.00000 0.26768 0.47723 0.00000 1.10596
106 4PX -0.05425 0.00000 0.00000 -0.01757 0.00000
107 4PY 0.00000 0.00204 -0.01694 0.00000 -0.01150
108 4PZ 0.00000 0.05985 -0.05719 0.00000 -0.00316
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111 5PZ 0.00000 -0.75969 0.51577 0.00000 1.12827
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116 6D-2 0.02055 0.00000 0.00000 0.02295 0.00000
41 42 43 44 45
(B1U)--V (AG)--V (B3G)--V (AU)--V (B1U)--V
Eigenvalues -- 1.48278 1.55072 1.58330 1.61024 1.61175
1 1 C 1S -0.01392 -0.04767 0.00000 0.00000 -0.02415
2 2S 0.03657 0.12983 0.00000 0.00000 0.09307
3 3S -0.03081 -0.04264 0.00000 0.00000 -0.16087
4 4S 4.68738 1.96876 0.00000 0.00000 10.27584
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12 7PY 0.00000 0.00000 2.23783 0.00000 0.00000
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32 2S -0.03657 0.12983 0.00000 0.00000 -0.09307
33 3S 0.03081 -0.04264 0.00000 0.00000 0.16087
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61 3 H 1S -0.02852 -0.06507 -0.07039 0.00000 0.16306
62 2S 1.73855 -0.63282 -2.27641 0.00000 -4.19458
63 3S 0.92284 -0.62608 -1.34783 0.00000 -0.09320
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68 5PY -1.06321 1.15127 1.34875 0.00000 0.44409
69 5PZ -0.74478 -0.61583 1.16337 0.00000 1.72524
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73 6D+2 -0.04527 0.04893 0.05016 0.00000 0.03523
74 6D-2 0.00000 0.00000 0.00000 0.04268 0.00000
75 4 H 1S -0.02852 -0.06507 0.07039 0.00000 0.16306
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77 3S 0.92284 -0.62608 1.34783 0.00000 -0.09320
78 4PX 0.00000 0.00000 0.00000 -0.06023 0.00000
79 4PY -0.02363 0.05840 -0.03559 0.00000 -0.08866
80 4PZ -0.00085 0.04402 0.04979 0.00000 -0.00737
81 5PX 0.00000 0.00000 0.00000 0.96503 0.00000
82 5PY 1.06321 -1.15127 1.34875 0.00000 -0.44409
83 5PZ -0.74478 -0.61583 -1.16337 0.00000 1.72524
84 6D 0 0.00826 0.03105 -0.00233 0.00000 -0.04263
85 6D+1 0.00000 0.00000 0.00000 -0.01565 0.00000
86 6D-1 -0.05273 0.00338 -0.07309 0.00000 0.08827
87 6D+2 -0.04527 0.04893 -0.05016 0.00000 0.03523
88 6D-2 0.00000 0.00000 0.00000 0.04268 0.00000
89 5 H 1S 0.02852 -0.06507 0.07039 0.00000 -0.16306
90 2S -1.73855 -0.63282 2.27641 0.00000 4.19458
91 3S -0.92284 -0.62608 1.34783 0.00000 0.09320
92 4PX 0.00000 0.00000 0.00000 -0.06023 0.00000
93 4PY -0.02363 -0.05840 0.03559 0.00000 -0.08866
94 4PZ -0.00085 -0.04402 -0.04979 0.00000 -0.00737
95 5PX 0.00000 0.00000 0.00000 0.96503 0.00000
96 5PY 1.06321 1.15127 -1.34875 0.00000 -0.44409
97 5PZ -0.74478 0.61583 1.16337 0.00000 1.72524
98 6D 0 -0.00826 0.03105 -0.00233 0.00000 0.04263
99 6D+1 0.00000 0.00000 0.00000 0.01565 0.00000
100 6D-1 0.05273 0.00338 -0.07309 0.00000 -0.08827
101 6D+2 0.04527 0.04893 -0.05016 0.00000 -0.03523
102 6D-2 0.00000 0.00000 0.00000 -0.04268 0.00000
103 6 H 1S 0.02852 -0.06507 -0.07039 0.00000 -0.16306
104 2S -1.73855 -0.63282 -2.27641 0.00000 4.19458
105 3S -0.92284 -0.62608 -1.34783 0.00000 0.09320
106 4PX 0.00000 0.00000 0.00000 0.06023 0.00000
107 4PY 0.02363 0.05840 0.03559 0.00000 0.08866
108 4PZ -0.00085 -0.04402 0.04979 0.00000 -0.00737
109 5PX 0.00000 0.00000 0.00000 -0.96503 0.00000
110 5PY -1.06321 -1.15127 -1.34875 0.00000 0.44409
111 5PZ -0.74478 0.61583 -1.16337 0.00000 1.72524
112 6D 0 -0.00826 0.03105 0.00233 0.00000 0.04263
113 6D+1 0.00000 0.00000 0.00000 -0.01565 0.00000
114 6D-1 -0.05273 -0.00338 -0.07309 0.00000 0.08827
115 6D+2 0.04527 0.04893 0.05016 0.00000 -0.03523
116 6D-2 0.00000 0.00000 0.00000 -0.04268 0.00000
46 47 48 49 50
(B1U)--V (AG)--V (B3G)--V (AG)--V (B3U)--V
Eigenvalues -- 1.80557 1.82075 1.88993 2.32102 2.36561
1 1 C 1S -0.08327 -0.01329 0.00000 -0.05950 0.00000
2 2S 1.09511 1.07913 0.00000 0.94836 0.00000
3 3S 0.57153 0.55041 0.00000 0.61537 0.00000
4 4S 6.22315 1.73603 0.00000 2.63224 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.88465
6 5PY 0.00000 0.00000 0.04517 0.00000 0.00000
7 5PZ -0.03798 0.30948 0.00000 -0.11571 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.04627
9 6PY 0.00000 0.00000 -3.02828 0.00000 0.00000
10 6PZ 1.02317 0.37725 0.00000 1.27493 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.30712
12 7PY 0.00000 0.00000 -1.89697 0.00000 0.00000
13 7PZ -0.44323 0.38040 0.00000 0.49384 0.00000
14 8D 0 -0.08300 0.02405 0.00000 0.05000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.04701
16 8D-1 0.00000 0.00000 -0.02616 0.00000 0.00000
17 8D+2 0.04730 0.04449 0.00000 -0.20896 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.42481 -0.54088 0.00000 -0.06300 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.11098
21 9D-1 0.00000 0.00000 -6.56304 0.00000 0.00000
22 9D+2 -1.15040 -0.73716 0.00000 -0.67726 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.12532 0.08498 0.00000 -0.26258 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.10706
26 10F-1 0.00000 0.00000 -0.09267 0.00000 0.00000
27 10F+2 0.03020 0.04748 0.00000 -0.28536 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.05675
30 10F-3 0.00000 0.00000 0.14594 0.00000 0.00000
31 2 C 1S 0.08327 -0.01329 0.00000 -0.05950 0.00000
32 2S -1.09511 1.07913 0.00000 0.94836 0.00000
33 3S -0.57153 0.55041 0.00000 0.61537 0.00000
34 4S -6.22315 1.73603 0.00000 2.63224 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.88465
36 5PY 0.00000 0.00000 -0.04517 0.00000 0.00000
37 5PZ -0.03798 -0.30948 0.00000 0.11571 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 1.04627
39 6PY 0.00000 0.00000 3.02828 0.00000 0.00000
40 6PZ 1.02317 -0.37725 0.00000 -1.27493 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.30712
42 7PY 0.00000 0.00000 1.89697 0.00000 0.00000
43 7PZ -0.44323 -0.38040 0.00000 -0.49384 0.00000
44 8D 0 0.08300 0.02405 0.00000 0.05000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.04701
46 8D-1 0.00000 0.00000 -0.02616 0.00000 0.00000
47 8D+2 -0.04730 0.04449 0.00000 -0.20896 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.42481 -0.54088 0.00000 -0.06300 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.11098
51 9D-1 0.00000 0.00000 -6.56304 0.00000 0.00000
52 9D+2 1.15040 -0.73716 0.00000 -0.67726 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.12532 -0.08498 0.00000 0.26258 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.10706
56 10F-1 0.00000 0.00000 0.09267 0.00000 0.00000
57 10F+2 0.03020 -0.04748 0.00000 0.28536 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.05675
60 10F-3 0.00000 0.00000 -0.14594 0.00000 0.00000
61 3 H 1S -0.13034 -0.14838 -0.15341 0.45374 0.00000
62 2S -1.97819 -1.13577 6.63828 -2.42842 0.00000
63 3S -0.86269 -0.54313 0.37840 -0.39905 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
65 4PY -0.08622 -0.08721 -0.01948 0.03615 0.00000
66 4PZ -0.03946 -0.07800 -0.07756 0.00371 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
68 5PY 1.10739 0.63500 -2.58305 0.80318 0.00000
69 5PZ 0.51841 0.86911 -0.56930 0.55321 0.00000
70 6D 0 0.00878 -0.00772 -0.05912 0.00027 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.02512
72 6D-1 0.00700 0.02400 0.06159 -0.05397 0.00000
73 6D+2 -0.00412 -0.03110 -0.08503 0.05727 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00560
75 4 H 1S -0.13034 -0.14838 0.15341 0.45374 0.00000
76 2S -1.97819 -1.13577 -6.63828 -2.42842 0.00000
77 3S -0.86269 -0.54313 -0.37840 -0.39905 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
79 4PY 0.08622 0.08721 -0.01948 -0.03615 0.00000
80 4PZ -0.03946 -0.07800 0.07756 0.00371 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
82 5PY -1.10739 -0.63500 -2.58305 -0.80318 0.00000
83 5PZ 0.51841 0.86911 0.56930 0.55321 0.00000
84 6D 0 0.00878 -0.00772 0.05912 0.00027 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.02512
86 6D-1 -0.00700 -0.02400 0.06159 0.05397 0.00000
87 6D+2 -0.00412 -0.03110 0.08503 0.05727 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00560
89 5 H 1S 0.13034 -0.14838 0.15341 0.45374 0.00000
90 2S 1.97819 -1.13577 -6.63828 -2.42842 0.00000
91 3S 0.86269 -0.54313 -0.37840 -0.39905 0.00000
92 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
93 4PY 0.08622 -0.08721 0.01948 0.03615 0.00000
94 4PZ -0.03946 0.07800 -0.07756 -0.00371 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
96 5PY -1.10739 0.63500 2.58305 0.80318 0.00000
97 5PZ 0.51841 -0.86911 -0.56930 -0.55321 0.00000
98 6D 0 -0.00878 -0.00772 0.05912 0.00027 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02512
100 6D-1 0.00700 -0.02400 0.06159 0.05397 0.00000
101 6D+2 0.00412 -0.03110 0.08503 0.05727 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00560
103 6 H 1S 0.13034 -0.14838 -0.15341 0.45374 0.00000
104 2S 1.97819 -1.13577 6.63828 -2.42842 0.00000
105 3S 0.86269 -0.54313 0.37840 -0.39905 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.01263
107 4PY -0.08622 0.08721 0.01948 -0.03615 0.00000
108 4PZ -0.03946 0.07800 0.07756 -0.00371 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 -0.12627
110 5PY 1.10739 -0.63500 2.58305 -0.80318 0.00000
111 5PZ 0.51841 -0.86911 0.56930 -0.55321 0.00000
112 6D 0 -0.00878 -0.00772 -0.05912 0.00027 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02512
114 6D-1 -0.00700 0.02400 0.06159 -0.05397 0.00000
115 6D+2 0.00412 -0.03110 -0.08503 0.05727 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00560
51 52 53 54 55
(B2G)--V (AG)--V (B2U)--V (B1U)--V (B2U)--V
Eigenvalues -- 2.55235 2.55673 2.61240 2.63931 2.72009
1 1 C 1S 0.00000 -0.04698 0.00000 -0.01829 0.00000
2 2S 0.00000 0.17632 0.00000 0.61240 0.00000
3 3S 0.00000 0.25751 0.00000 0.38954 0.00000
4 4S 0.00000 -0.17615 0.00000 0.93178 0.00000
5 5PX -0.88516 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.19490 0.00000 -0.76517
7 5PZ 0.00000 -0.42779 0.00000 -0.46052 0.00000
8 6PX 1.27390 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -1.66576 0.00000 3.17877
10 6PZ 0.00000 0.47699 0.00000 2.11237 0.00000
11 7PX -0.33791 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.81452 0.00000 0.20411
13 7PZ 0.00000 -0.40373 0.00000 0.65433 0.00000
14 8D 0 0.00000 0.05167 0.00000 -0.03780 0.00000
15 8D+1 -0.01276 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.04078 0.00000 -0.02154
17 8D+2 0.00000 -0.03190 0.00000 -0.11243 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.44692 0.00000 0.14880 0.00000
20 9D+1 -0.22228 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.58164 0.00000 1.12116
22 9D+2 0.00000 -0.15242 0.00000 0.02435 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.27728 0.00000 -0.02675 0.00000
25 10F+1 -0.12475 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.14862 0.00000 -0.05180
27 10F+2 0.00000 0.32164 0.00000 -0.31851 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.01097 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.40582 0.00000 0.17517
31 2 C 1S 0.00000 -0.04698 0.00000 0.01829 0.00000
32 2S 0.00000 0.17632 0.00000 -0.61240 0.00000
33 3S 0.00000 0.25751 0.00000 -0.38954 0.00000
34 4S 0.00000 -0.17615 0.00000 -0.93178 0.00000
35 5PX 0.88516 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.19490 0.00000 -0.76517
37 5PZ 0.00000 0.42779 0.00000 -0.46052 0.00000
38 6PX -1.27390 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -1.66576 0.00000 3.17877
40 6PZ 0.00000 -0.47699 0.00000 2.11237 0.00000
41 7PX 0.33791 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 -0.81452 0.00000 0.20411
43 7PZ 0.00000 0.40373 0.00000 0.65433 0.00000
44 8D 0 0.00000 0.05167 0.00000 0.03780 0.00000
45 8D+1 -0.01276 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.04078 0.00000 0.02154
47 8D+2 0.00000 -0.03190 0.00000 0.11243 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.44692 0.00000 -0.14880 0.00000
50 9D+1 -0.22228 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.58164 0.00000 -1.12116
52 9D+2 0.00000 -0.15242 0.00000 -0.02435 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.27728 0.00000 -0.02675 0.00000
55 10F+1 0.12475 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.14862 0.00000 -0.05180
57 10F+2 0.00000 -0.32164 0.00000 -0.31851 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.01097 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.40582 0.00000 0.17517
61 3 H 1S 0.00000 -0.19208 -0.52721 0.54830 0.20611
62 2S 0.00000 0.05811 2.19718 -1.90685 -2.50290
63 3S 0.00000 0.01076 0.16994 -0.16654 0.09339
64 4PX 0.01277 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 -0.02682 -0.09873 0.05242 0.10370
66 4PZ 0.00000 -0.01687 -0.08787 0.10880 0.03245
67 5PX -0.11193 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 -0.05732 -0.54092 0.85875 0.90393
69 5PZ 0.00000 0.29191 -0.50330 0.01181 0.52112
70 6D 0 0.00000 -0.03232 -0.06671 -0.00854 -0.07344
71 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.01651 0.08675 -0.03781 -0.06452
73 6D+2 0.00000 0.06535 0.00122 0.03759 0.14312
74 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 -0.19208 0.52721 0.54830 -0.20611
76 2S 0.00000 0.05811 -2.19718 -1.90685 2.50290
77 3S 0.00000 0.01076 -0.16994 -0.16654 -0.09339
78 4PX 0.01277 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.02682 -0.09873 -0.05242 0.10370
80 4PZ 0.00000 -0.01687 0.08787 0.10880 -0.03245
81 5PX -0.11193 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00000 0.05732 -0.54092 -0.85875 0.90393
83 5PZ 0.00000 0.29191 0.50330 0.01181 -0.52112
84 6D 0 0.00000 -0.03232 0.06671 -0.00854 0.07344
85 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 -0.01651 0.08675 0.03781 -0.06452
87 6D+2 0.00000 0.06535 -0.00122 0.03759 -0.14312
88 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00000 -0.19208 -0.52721 -0.54830 0.20611
90 2S 0.00000 0.05811 2.19718 1.90685 -2.50290
91 3S 0.00000 0.01076 0.16994 0.16654 0.09339
92 4PX -0.01277 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 -0.02682 -0.09873 -0.05242 0.10370
94 4PZ 0.00000 0.01687 0.08787 0.10880 -0.03245
95 5PX 0.11193 0.00000 0.00000 0.00000 0.00000
96 5PY 0.00000 -0.05732 -0.54092 -0.85875 0.90393
97 5PZ 0.00000 -0.29191 0.50330 0.01181 -0.52112
98 6D 0 0.00000 -0.03232 -0.06671 0.00854 -0.07344
99 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 -0.01651 -0.08675 -0.03781 0.06452
101 6D+2 0.00000 0.06535 0.00122 -0.03759 0.14312
102 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 -0.19208 0.52721 -0.54830 -0.20611
104 2S 0.00000 0.05811 -2.19718 1.90685 2.50290
105 3S 0.00000 0.01076 -0.16994 0.16654 -0.09339
106 4PX -0.01277 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.02682 -0.09873 0.05242 0.10370
108 4PZ 0.00000 0.01687 -0.08787 0.10880 0.03245
109 5PX 0.11193 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.05732 -0.54092 0.85875 0.90393
111 5PZ 0.00000 -0.29191 -0.50330 0.01181 0.52112
112 6D 0 0.00000 -0.03232 0.06671 0.00854 0.07344
113 6D+1 -0.04284 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.01651 -0.08675 0.03781 0.06452
115 6D+2 0.00000 0.06535 -0.00122 -0.03759 -0.14312
116 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
(B3U)--V (B3G)--V (B1G)--V (B3G)--V (B2U)--V
Eigenvalues -- 2.73948 2.89675 2.94537 3.07871 3.09388
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.10961 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.26171 0.00000 -0.68028 -0.13458
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.08426 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.15310 0.00000 3.76023 1.06884
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.01202 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 3.19536 0.00000 2.39549 0.30386
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.46840 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.13241 0.00000 0.02784 0.57627
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.43297 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 -0.25726 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -1.51284 0.00000 1.17791 -0.35831
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.10271 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.28913 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.19908 0.00000 -0.15904 -0.39082
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.28674 0.00000 0.00000
29 10F+3 -0.16367 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.44511 0.00000 -0.15682 -0.00288
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.10961 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.26171 0.00000 0.68028 -0.13458
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX -0.08426 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.15310 0.00000 -3.76023 1.06884
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.01202 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 -3.19536 0.00000 -2.39549 0.30386
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 -0.46840 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.13241 0.00000 0.02784 -0.57627
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.43297 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.25726 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 -1.51284 0.00000 1.17791 0.35831
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 -0.10271 0.00000 0.00000
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57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 -0.28674 0.00000 0.00000
59 10F+3 -0.16367 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.44511 0.00000 0.15682 -0.00288
61 3 H 1S 0.00000 0.43987 0.00000 0.44598 0.25537
62 2S 0.00000 -0.25935 0.00000 -3.75592 -0.97570
63 3S 0.00000 -1.05711 0.00000 -0.67403 -0.20829
64 4PX 0.07661 0.00000 0.19709 0.00000 0.00000
65 4PY 0.00000 0.02318 0.00000 0.17365 -0.11707
66 4PZ 0.00000 -0.01278 0.00000 -0.04007 -0.12858
67 5PX -0.04823 0.00000 -0.18431 0.00000 0.00000
68 5PY 0.00000 -0.32165 0.00000 1.10712 0.46156
69 5PZ 0.00000 0.18155 0.00000 1.02312 0.70767
70 6D 0 0.00000 0.07599 0.00000 0.01689 0.01160
71 6D+1 -0.13134 0.00000 -0.02904 0.00000 0.00000
72 6D-1 0.00000 -0.05248 0.00000 -0.03523 -0.05717
73 6D+2 0.00000 -0.07617 0.00000 0.15846 -0.05487
74 6D-2 -0.01782 0.00000 -0.16518 0.00000 0.00000
75 4 H 1S 0.00000 -0.43987 0.00000 -0.44598 -0.25537
76 2S 0.00000 0.25935 0.00000 3.75592 0.97570
77 3S 0.00000 1.05711 0.00000 0.67403 0.20829
78 4PX 0.07661 0.00000 -0.19709 0.00000 0.00000
79 4PY 0.00000 0.02318 0.00000 0.17365 -0.11707
80 4PZ 0.00000 0.01278 0.00000 0.04007 0.12858
81 5PX -0.04823 0.00000 0.18431 0.00000 0.00000
82 5PY 0.00000 -0.32165 0.00000 1.10712 0.46156
83 5PZ 0.00000 -0.18155 0.00000 -1.02312 -0.70767
84 6D 0 0.00000 -0.07599 0.00000 -0.01689 -0.01160
85 6D+1 -0.13134 0.00000 0.02904 0.00000 0.00000
86 6D-1 0.00000 -0.05248 0.00000 -0.03523 -0.05717
87 6D+2 0.00000 0.07617 0.00000 -0.15846 0.05487
88 6D-2 0.01782 0.00000 -0.16518 0.00000 0.00000
89 5 H 1S 0.00000 -0.43987 0.00000 -0.44598 0.25537
90 2S 0.00000 0.25935 0.00000 3.75592 -0.97570
91 3S 0.00000 1.05711 0.00000 0.67403 -0.20829
92 4PX 0.07661 0.00000 0.19709 0.00000 0.00000
93 4PY 0.00000 -0.02318 0.00000 -0.17365 -0.11707
94 4PZ 0.00000 -0.01278 0.00000 -0.04007 0.12858
95 5PX -0.04823 0.00000 -0.18431 0.00000 0.00000
96 5PY 0.00000 0.32165 0.00000 -1.10712 0.46156
97 5PZ 0.00000 0.18155 0.00000 1.02312 -0.70767
98 6D 0 0.00000 -0.07599 0.00000 -0.01689 0.01160
99 6D+1 0.13134 0.00000 0.02904 0.00000 0.00000
100 6D-1 0.00000 -0.05248 0.00000 -0.03523 0.05717
101 6D+2 0.00000 0.07617 0.00000 -0.15846 -0.05487
102 6D-2 -0.01782 0.00000 -0.16518 0.00000 0.00000
103 6 H 1S 0.00000 0.43987 0.00000 0.44598 -0.25537
104 2S 0.00000 -0.25935 0.00000 -3.75592 0.97570
105 3S 0.00000 -1.05711 0.00000 -0.67403 0.20829
106 4PX 0.07661 0.00000 -0.19709 0.00000 0.00000
107 4PY 0.00000 -0.02318 0.00000 -0.17365 -0.11707
108 4PZ 0.00000 0.01278 0.00000 0.04007 -0.12858
109 5PX -0.04823 0.00000 0.18431 0.00000 0.00000
110 5PY 0.00000 0.32165 0.00000 -1.10712 0.46156
111 5PZ 0.00000 -0.18155 0.00000 -1.02312 0.70767
112 6D 0 0.00000 0.07599 0.00000 0.01689 -0.01160
113 6D+1 0.13134 0.00000 -0.02904 0.00000 0.00000
114 6D-1 0.00000 -0.05248 0.00000 -0.03523 0.05717
115 6D+2 0.00000 -0.07617 0.00000 0.15846 0.05487
116 6D-2 0.01782 0.00000 -0.16518 0.00000 0.00000
61 62 63 64 65
(B3U)--V (B1G)--V (AG)--V (AU)--V (AG)--V
Eigenvalues -- 3.09612 3.10768 3.11902 3.14156 3.16422
1 1 C 1S 0.00000 0.00000 -0.05070 0.00000 0.03551
2 2S 0.00000 0.00000 0.07981 0.00000 -0.24282
3 3S 0.00000 0.00000 -0.08409 0.00000 -0.18895
4 4S 0.00000 0.00000 0.92695 0.00000 -0.58823
5 5PX 0.21163 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.13372 0.00000 0.01822
8 6PX -0.44629 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.79206 0.00000 -0.07761
11 7PX -0.13410 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.34592 0.00000 -0.29195
14 8D 0 0.00000 0.00000 -0.72717 0.00000 -0.14014
15 8D+1 0.22317 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.11748 0.00000 -0.60846
18 8D-2 0.00000 -0.49590 0.00000 -0.42811 0.00000
19 9D 0 0.00000 0.00000 1.02637 0.00000 0.65105
20 9D+1 -0.41770 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.19978 0.00000 0.84494
23 9D-2 0.00000 0.76141 0.00000 0.58511 0.00000
24 10F 0 0.00000 0.00000 -0.20231 0.00000 0.16573
25 10F+1 -0.18400 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.16800 0.00000 0.33382
28 10F-2 0.00000 0.62132 0.00000 -0.35266 0.00000
29 10F+3 0.66218 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.05070 0.00000 0.03551
32 2S 0.00000 0.00000 0.07981 0.00000 -0.24282
33 3S 0.00000 0.00000 -0.08409 0.00000 -0.18895
34 4S 0.00000 0.00000 0.92695 0.00000 -0.58823
35 5PX 0.21163 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.13372 0.00000 -0.01822
38 6PX -0.44629 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -0.79206 0.00000 0.07761
41 7PX -0.13410 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.34592 0.00000 0.29195
44 8D 0 0.00000 0.00000 -0.72717 0.00000 -0.14014
45 8D+1 -0.22317 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.11748 0.00000 -0.60846
48 8D-2 0.00000 -0.49590 0.00000 0.42811 0.00000
49 9D 0 0.00000 0.00000 1.02637 0.00000 0.65105
50 9D+1 0.41770 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.19978 0.00000 0.84494
53 9D-2 0.00000 0.76141 0.00000 -0.58511 0.00000
54 10F 0 0.00000 0.00000 0.20231 0.00000 -0.16573
55 10F+1 -0.18400 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.16800 0.00000 -0.33382
58 10F-2 0.00000 -0.62132 0.00000 -0.35266 0.00000
59 10F+3 0.66218 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
62 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
63 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
64 4PX -0.08526 -0.01970 0.00000 -0.20887 0.00000
65 4PY 0.00000 0.00000 0.09194 0.00000 -0.12613
66 4PZ 0.00000 0.00000 -0.06219 0.00000 -0.18949
67 5PX 0.43858 -0.44838 0.00000 0.00194 0.00000
68 5PY 0.00000 0.00000 0.38155 0.00000 0.21132
69 5PZ 0.00000 0.00000 0.06136 0.00000 -0.19875
70 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
71 6D+1 0.02764 0.10168 0.00000 -0.10047 0.00000
72 6D-1 0.00000 0.00000 -0.00566 0.00000 0.04149
73 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
74 6D-2 -0.05661 0.09938 0.00000 0.18982 0.00000
75 4 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
76 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
77 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
78 4PX -0.08526 0.01970 0.00000 0.20887 0.00000
79 4PY 0.00000 0.00000 -0.09194 0.00000 0.12613
80 4PZ 0.00000 0.00000 -0.06219 0.00000 -0.18949
81 5PX 0.43858 0.44838 0.00000 -0.00194 0.00000
82 5PY 0.00000 0.00000 -0.38155 0.00000 -0.21132
83 5PZ 0.00000 0.00000 0.06136 0.00000 -0.19875
84 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
85 6D+1 0.02764 -0.10168 0.00000 0.10047 0.00000
86 6D-1 0.00000 0.00000 0.00566 0.00000 -0.04149
87 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
88 6D-2 0.05661 0.09938 0.00000 0.18982 0.00000
89 5 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
90 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
91 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
92 4PX -0.08526 -0.01970 0.00000 0.20887 0.00000
93 4PY 0.00000 0.00000 0.09194 0.00000 -0.12613
94 4PZ 0.00000 0.00000 0.06219 0.00000 0.18949
95 5PX 0.43858 -0.44838 0.00000 -0.00194 0.00000
96 5PY 0.00000 0.00000 0.38155 0.00000 0.21132
97 5PZ 0.00000 0.00000 -0.06136 0.00000 0.19875
98 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
99 6D+1 -0.02764 -0.10168 0.00000 -0.10047 0.00000
100 6D-1 0.00000 0.00000 0.00566 0.00000 -0.04149
101 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
102 6D-2 -0.05661 0.09938 0.00000 -0.18982 0.00000
103 6 H 1S 0.00000 0.00000 -0.05265 0.00000 0.19988
104 2S 0.00000 0.00000 -0.64631 0.00000 0.42876
105 3S 0.00000 0.00000 -0.13280 0.00000 0.11223
106 4PX -0.08526 0.01970 0.00000 -0.20887 0.00000
107 4PY 0.00000 0.00000 -0.09194 0.00000 0.12613
108 4PZ 0.00000 0.00000 0.06219 0.00000 0.18949
109 5PX 0.43858 0.44838 0.00000 0.00194 0.00000
110 5PY 0.00000 0.00000 -0.38155 0.00000 -0.21132
111 5PZ 0.00000 0.00000 -0.06136 0.00000 0.19875
112 6D 0 0.00000 0.00000 0.14743 0.00000 0.09594
113 6D+1 -0.02764 0.10168 0.00000 0.10047 0.00000
114 6D-1 0.00000 0.00000 -0.00566 0.00000 0.04149
115 6D+2 0.00000 0.00000 0.05754 0.00000 -0.04664
116 6D-2 0.05661 0.09938 0.00000 -0.18982 0.00000
66 67 68 69 70
(B2G)--V (B1U)--V (B2U)--V (B3G)--V (B1U)--V
Eigenvalues -- 3.19950 3.23246 3.35254 3.40507 3.40647
1 1 C 1S 0.00000 0.03455 0.00000 0.00000 0.00084
2 2S 0.00000 -0.74787 0.00000 0.00000 -0.00101
3 3S 0.00000 -0.55945 0.00000 0.00000 0.08691
4 4S 0.00000 -3.20964 0.00000 0.00000 -0.96589
5 5PX 0.11334 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.02008 -0.55725 0.00000
7 5PZ 0.00000 -0.53469 0.00000 0.00000 -0.59949
8 6PX -0.47840 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.56747 3.19673 0.00000
10 6PZ 0.00000 5.44089 0.00000 0.00000 2.96149
11 7PX -0.56498 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.54222 1.26360 0.00000
13 7PZ 0.00000 2.29978 0.00000 0.00000 0.95910
14 8D 0 0.00000 0.13126 0.00000 0.00000 -0.00177
15 8D+1 -0.33963 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.30456 0.54490 0.00000
17 8D+2 0.00000 -0.07304 0.00000 0.00000 -0.32583
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -2.47339 0.00000 0.00000 -0.72280
20 9D+1 0.59702 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.53796 -1.59155 0.00000
22 9D+2 0.00000 -1.17330 0.00000 0.00000 -0.54318
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.60179 0.00000 0.00000 -0.15752
25 10F+1 -0.37771 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.30367 0.50111 0.00000
27 10F+2 0.00000 -0.06607 0.00000 0.00000 0.28383
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.41700 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.32562 0.09025 0.00000
31 2 C 1S 0.00000 -0.03455 0.00000 0.00000 -0.00084
32 2S 0.00000 0.74787 0.00000 0.00000 0.00101
33 3S 0.00000 0.55945 0.00000 0.00000 -0.08691
34 4S 0.00000 3.20964 0.00000 0.00000 0.96589
35 5PX -0.11334 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.02008 0.55725 0.00000
37 5PZ 0.00000 -0.53469 0.00000 0.00000 -0.59949
38 6PX 0.47840 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.56747 -3.19673 0.00000
40 6PZ 0.00000 5.44089 0.00000 0.00000 2.96149
41 7PX 0.56498 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.54222 -1.26360 0.00000
43 7PZ 0.00000 2.29978 0.00000 0.00000 0.95910
44 8D 0 0.00000 -0.13126 0.00000 0.00000 0.00177
45 8D+1 -0.33963 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.30456 0.54490 0.00000
47 8D+2 0.00000 0.07304 0.00000 0.00000 0.32583
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 2.47339 0.00000 0.00000 0.72280
50 9D+1 0.59702 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.53796 -1.59155 0.00000
52 9D+2 0.00000 1.17330 0.00000 0.00000 0.54318
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.60179 0.00000 0.00000 -0.15752
55 10F+1 0.37771 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.30367 -0.50111 0.00000
57 10F+2 0.00000 -0.06607 0.00000 0.00000 0.28383
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.41700 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 -0.32562 -0.09025 0.00000
61 3 H 1S 0.00000 -0.06918 -0.09743 0.05382 -0.10660
62 2S 0.00000 -2.04713 -0.56121 -1.09754 -1.12080
63 3S 0.00000 -0.40088 -0.25278 -0.68039 -0.31069
64 4PX -0.17607 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 -0.04846 0.24728 -0.24234 -0.13313
66 4PZ 0.00000 0.06583 -0.19837 -0.04297 -0.10148
67 5PX 0.26680 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.73696 -0.10193 0.80143 0.65322
69 5PZ 0.00000 0.75625 0.29257 0.75678 0.42431
70 6D 0 0.00000 0.06538 0.03084 0.11151 -0.11638
71 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.16326 0.04793 -0.17867 0.04082
73 6D+2 0.00000 -0.02669 0.12279 0.06861 0.22449
74 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 -0.06918 0.09743 -0.05382 -0.10660
76 2S 0.00000 -2.04713 0.56121 1.09754 -1.12080
77 3S 0.00000 -0.40088 0.25278 0.68039 -0.31069
78 4PX -0.17607 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.04846 0.24728 -0.24234 0.13313
80 4PZ 0.00000 0.06583 0.19837 0.04297 -0.10148
81 5PX 0.26680 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00000 -0.73696 -0.10193 0.80143 -0.65322
83 5PZ 0.00000 0.75625 -0.29257 -0.75678 0.42431
84 6D 0 0.00000 0.06538 -0.03084 -0.11151 -0.11638
85 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.16326 0.04793 -0.17867 -0.04082
87 6D+2 0.00000 -0.02669 -0.12279 -0.06861 0.22449
88 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00000 0.06918 -0.09743 -0.05382 0.10660
90 2S 0.00000 2.04713 -0.56121 1.09754 1.12080
91 3S 0.00000 0.40088 -0.25278 0.68039 0.31069
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93 4PY 0.00000 0.04846 0.24728 0.24234 0.13313
94 4PZ 0.00000 0.06583 0.19837 -0.04297 -0.10148
95 5PX -0.26680 0.00000 0.00000 0.00000 0.00000
96 5PY 0.00000 -0.73696 -0.10193 -0.80143 -0.65322
97 5PZ 0.00000 0.75625 -0.29257 0.75678 0.42431
98 6D 0 0.00000 -0.06538 0.03084 -0.11151 0.11638
99 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 -0.16326 -0.04793 -0.17867 0.04082
101 6D+2 0.00000 0.02669 0.12279 -0.06861 -0.22449
102 6D-2 -0.04698 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.06918 0.09743 0.05382 0.10660
104 2S 0.00000 2.04713 0.56121 -1.09754 1.12080
105 3S 0.00000 0.40088 0.25278 -0.68039 0.31069
106 4PX 0.17607 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 -0.04846 0.24728 0.24234 -0.13313
108 4PZ 0.00000 0.06583 -0.19837 0.04297 -0.10148
109 5PX -0.26680 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.73696 -0.10193 -0.80143 0.65322
111 5PZ 0.00000 0.75625 0.29257 -0.75678 0.42431
112 6D 0 0.00000 -0.06538 -0.03084 0.11151 0.11638
113 6D+1 0.13566 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.16326 -0.04793 -0.17867 -0.04082
115 6D+2 0.00000 0.02669 -0.12279 0.06861 -0.22449
116 6D-2 0.04698 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
(B2G)--V (B1U)--V (B3U)--V (AU)--V (AG)--V
Eigenvalues -- 3.42206 3.48754 3.49390 3.52795 3.58053
1 1 C 1S 0.00000 -0.04918 0.00000 0.00000 0.05388
2 2S 0.00000 0.03363 0.00000 0.00000 -0.09656
3 3S 0.00000 -0.05591 0.00000 0.00000 -0.30299
4 4S 0.00000 3.09807 0.00000 0.00000 -0.31204
5 5PX 0.19735 0.00000 0.02481 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.18665 0.00000 0.00000 0.03234
8 6PX -0.91535 0.00000 0.33597 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 1.35305 0.00000 0.00000 -0.23103
11 7PX -0.29063 0.00000 -0.04730 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.22097 0.00000 0.00000 0.00752
14 8D 0 0.00000 0.12637 0.00000 0.00000 -0.05976
15 8D+1 -0.47052 0.00000 -0.53374 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.60233 0.00000 0.00000 0.27784
18 8D-2 0.00000 0.00000 0.00000 -0.55649 0.00000
19 9D 0 0.00000 -0.84217 0.00000 0.00000 0.06607
20 9D+1 1.66451 0.00000 0.53675 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -1.87980 0.00000 0.00000 0.06640
23 9D-2 0.00000 0.00000 0.00000 1.03927 0.00000
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25 10F+1 -0.52994 0.00000 -0.34045 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.13756 0.00000 0.00000 0.39382
28 10F-2 0.00000 0.00000 0.00000 0.28795 0.00000
29 10F+3 -0.49588 0.00000 0.00033 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 -0.03363 0.00000 0.00000 -0.09656
33 3S 0.00000 0.05591 0.00000 0.00000 -0.30299
34 4S 0.00000 -3.09807 0.00000 0.00000 -0.31204
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36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 1.35305 0.00000 0.00000 0.23103
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42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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47 8D+2 0.00000 -0.60233 0.00000 0.00000 0.27784
48 8D-2 0.00000 0.00000 0.00000 0.55649 0.00000
49 9D 0 0.00000 0.84217 0.00000 0.00000 0.06607
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51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 1.87980 0.00000 0.00000 0.06640
53 9D-2 0.00000 0.00000 0.00000 -1.03927 0.00000
54 10F 0 0.00000 -0.15549 0.00000 0.00000 0.00541
55 10F+1 0.52994 0.00000 -0.34045 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.13756 0.00000 0.00000 -0.39382
58 10F-2 0.00000 0.00000 0.00000 0.28795 0.00000
59 10F+3 0.49588 0.00000 0.00033 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.17788 0.00000 0.00000 0.47062
62 2S 0.00000 -1.62310 0.00000 0.00000 -0.20627
63 3S 0.00000 -0.17439 0.00000 0.00000 0.22713
64 4PX 0.04362 0.00000 -0.12835 -0.11190 0.00000
65 4PY 0.00000 0.11036 0.00000 0.00000 0.17008
66 4PZ 0.00000 0.20263 0.00000 0.00000 0.15654
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68 5PY 0.00000 0.08911 0.00000 0.00000 -0.22098
69 5PZ 0.00000 0.48396 0.00000 0.00000 -0.17329
70 6D 0 0.00000 -0.23720 0.00000 0.00000 0.03977
71 6D+1 -0.08281 0.00000 -0.20177 0.35204 0.00000
72 6D-1 0.00000 -0.05557 0.00000 0.00000 0.11602
73 6D+2 0.00000 0.14604 0.00000 0.00000 -0.24003
74 6D-2 0.12140 0.00000 0.21996 -0.10509 0.00000
75 4 H 1S 0.00000 -0.17788 0.00000 0.00000 0.47062
76 2S 0.00000 -1.62310 0.00000 0.00000 -0.20627
77 3S 0.00000 -0.17439 0.00000 0.00000 0.22713
78 4PX 0.04362 0.00000 -0.12835 0.11190 0.00000
79 4PY 0.00000 -0.11036 0.00000 0.00000 -0.17008
80 4PZ 0.00000 0.20263 0.00000 0.00000 0.15654
81 5PX -0.34861 0.00000 -0.06300 0.38479 0.00000
82 5PY 0.00000 -0.08911 0.00000 0.00000 0.22098
83 5PZ 0.00000 0.48396 0.00000 0.00000 -0.17329
84 6D 0 0.00000 -0.23720 0.00000 0.00000 0.03977
85 6D+1 -0.08281 0.00000 -0.20177 -0.35204 0.00000
86 6D-1 0.00000 0.05557 0.00000 0.00000 -0.11602
87 6D+2 0.00000 0.14604 0.00000 0.00000 -0.24003
88 6D-2 -0.12140 0.00000 -0.21996 -0.10509 0.00000
89 5 H 1S 0.00000 0.17788 0.00000 0.00000 0.47062
90 2S 0.00000 1.62310 0.00000 0.00000 -0.20627
91 3S 0.00000 0.17439 0.00000 0.00000 0.22713
92 4PX -0.04362 0.00000 -0.12835 0.11190 0.00000
93 4PY 0.00000 -0.11036 0.00000 0.00000 0.17008
94 4PZ 0.00000 0.20263 0.00000 0.00000 -0.15654
95 5PX 0.34861 0.00000 -0.06300 0.38479 0.00000
96 5PY 0.00000 -0.08911 0.00000 0.00000 -0.22098
97 5PZ 0.00000 0.48396 0.00000 0.00000 0.17329
98 6D 0 0.00000 0.23720 0.00000 0.00000 0.03977
99 6D+1 -0.08281 0.00000 0.20177 0.35204 0.00000
100 6D-1 0.00000 -0.05557 0.00000 0.00000 -0.11602
101 6D+2 0.00000 -0.14604 0.00000 0.00000 -0.24003
102 6D-2 -0.12140 0.00000 0.21996 0.10509 0.00000
103 6 H 1S 0.00000 0.17788 0.00000 0.00000 0.47062
104 2S 0.00000 1.62310 0.00000 0.00000 -0.20627
105 3S 0.00000 0.17439 0.00000 0.00000 0.22713
106 4PX -0.04362 0.00000 -0.12835 -0.11190 0.00000
107 4PY 0.00000 0.11036 0.00000 0.00000 -0.17008
108 4PZ 0.00000 0.20263 0.00000 0.00000 -0.15654
109 5PX 0.34861 0.00000 -0.06300 -0.38479 0.00000
110 5PY 0.00000 0.08911 0.00000 0.00000 0.22098
111 5PZ 0.00000 0.48396 0.00000 0.00000 0.17329
112 6D 0 0.00000 0.23720 0.00000 0.00000 0.03977
113 6D+1 -0.08281 0.00000 0.20177 -0.35204 0.00000
114 6D-1 0.00000 0.05557 0.00000 0.00000 0.11602
115 6D+2 0.00000 -0.14604 0.00000 0.00000 -0.24003
116 6D-2 0.12140 0.00000 -0.21996 0.10509 0.00000
76 77 78 79 80
(B1G)--V (B2U)--V (B3G)--V (AU)--V (B1U)--V
Eigenvalues -- 3.61004 3.72388 3.78269 3.91617 3.92994
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.04184
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04087
3 3S 0.00000 0.00000 0.00000 0.00000 -0.26431
4 4S 0.00000 0.00000 0.00000 0.00000 3.84392
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.53009 0.04051 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.36615
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 3.70695 -0.07026 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 2.12666
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.84909 0.05689 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.20013
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.08200
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.15146 0.29006 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.30970
18 8D-2 -0.03253 0.00000 0.00000 0.37705 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.77255
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 1.53772 0.50689 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 -1.40368
23 9D-2 0.07553 0.00000 0.00000 -0.56297 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.22792
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.08611 -0.43919 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.49934
28 10F-2 -0.14087 0.00000 0.00000 -0.50251 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.45748 -0.35519 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.04184
32 2S 0.00000 0.00000 0.00000 0.00000 0.04087
33 3S 0.00000 0.00000 0.00000 0.00000 0.26431
34 4S 0.00000 0.00000 0.00000 0.00000 -3.84392
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.53009 -0.04051 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.36615
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 3.70695 0.07026 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 2.12666
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.84909 -0.05689 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -1.20013
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.08200
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 -0.15146 0.29006 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.30970
48 8D-2 -0.03253 0.00000 0.00000 -0.37705 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.77255
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 -1.53772 0.50689 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 1.40368
53 9D-2 0.07553 0.00000 0.00000 0.56297 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.22792
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.08611 0.43919 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.49934
58 10F-2 0.14087 0.00000 0.00000 -0.50251 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 -0.45748 0.35519 0.00000 0.00000
61 3 H 1S 0.00000 -0.39576 -0.24046 0.00000 0.20493
62 2S 0.00000 -2.68445 -0.08813 0.00000 -1.87188
63 3S 0.00000 -0.59241 -0.25875 0.00000 0.16918
64 4PX -0.12029 0.00000 0.00000 -0.39114 0.00000
65 4PY 0.00000 -0.15066 -0.02875 0.00000 0.25543
66 4PZ 0.00000 -0.11145 -0.39745 0.00000 -0.04679
67 5PX 0.06820 0.00000 0.00000 0.56574 0.00000
68 5PY 0.00000 1.35347 0.11301 0.00000 0.14232
69 5PZ 0.00000 0.84851 0.42895 0.00000 0.60827
70 6D 0 0.00000 0.00441 -0.21629 0.00000 0.16921
71 6D+1 0.40269 0.00000 0.00000 0.09539 0.00000
72 6D-1 0.00000 -0.35585 -0.06229 0.00000 0.00494
73 6D+2 0.00000 0.08623 0.10443 0.00000 -0.17448
74 6D-2 -0.29800 0.00000 0.00000 -0.28808 0.00000
75 4 H 1S 0.00000 0.39576 0.24046 0.00000 0.20493
76 2S 0.00000 2.68445 0.08813 0.00000 -1.87188
77 3S 0.00000 0.59241 0.25875 0.00000 0.16918
78 4PX 0.12029 0.00000 0.00000 0.39114 0.00000
79 4PY 0.00000 -0.15066 -0.02875 0.00000 -0.25543
80 4PZ 0.00000 0.11145 0.39745 0.00000 -0.04679
81 5PX -0.06820 0.00000 0.00000 -0.56574 0.00000
82 5PY 0.00000 1.35347 0.11301 0.00000 -0.14232
83 5PZ 0.00000 -0.84851 -0.42895 0.00000 0.60827
84 6D 0 0.00000 -0.00441 0.21629 0.00000 0.16921
85 6D+1 -0.40269 0.00000 0.00000 -0.09539 0.00000
86 6D-1 0.00000 -0.35585 -0.06229 0.00000 -0.00494
87 6D+2 0.00000 -0.08623 -0.10443 0.00000 -0.17448
88 6D-2 -0.29800 0.00000 0.00000 -0.28808 0.00000
89 5 H 1S 0.00000 -0.39576 0.24046 0.00000 -0.20493
90 2S 0.00000 -2.68445 0.08813 0.00000 1.87188
91 3S 0.00000 -0.59241 0.25875 0.00000 -0.16918
92 4PX -0.12029 0.00000 0.00000 0.39114 0.00000
93 4PY 0.00000 -0.15066 0.02875 0.00000 -0.25543
94 4PZ 0.00000 0.11145 -0.39745 0.00000 -0.04679
95 5PX 0.06820 0.00000 0.00000 -0.56574 0.00000
96 5PY 0.00000 1.35347 -0.11301 0.00000 -0.14232
97 5PZ 0.00000 -0.84851 0.42895 0.00000 0.60827
98 6D 0 0.00000 0.00441 0.21629 0.00000 -0.16921
99 6D+1 -0.40269 0.00000 0.00000 0.09539 0.00000
100 6D-1 0.00000 0.35585 -0.06229 0.00000 0.00494
101 6D+2 0.00000 0.08623 -0.10443 0.00000 0.17448
102 6D-2 -0.29800 0.00000 0.00000 0.28808 0.00000
103 6 H 1S 0.00000 0.39576 -0.24046 0.00000 -0.20493
104 2S 0.00000 2.68445 -0.08813 0.00000 1.87188
105 3S 0.00000 0.59241 -0.25875 0.00000 -0.16918
106 4PX 0.12029 0.00000 0.00000 -0.39114 0.00000
107 4PY 0.00000 -0.15066 0.02875 0.00000 0.25543
108 4PZ 0.00000 -0.11145 0.39745 0.00000 -0.04679
109 5PX -0.06820 0.00000 0.00000 0.56574 0.00000
110 5PY 0.00000 1.35347 -0.11301 0.00000 0.14232
111 5PZ 0.00000 0.84851 -0.42895 0.00000 0.60827
112 6D 0 0.00000 -0.00441 -0.21629 0.00000 -0.16921
113 6D+1 0.40269 0.00000 0.00000 -0.09539 0.00000
114 6D-1 0.00000 0.35585 -0.06229 0.00000 -0.00494
115 6D+2 0.00000 -0.08623 0.10443 0.00000 0.17448
116 6D-2 -0.29800 0.00000 0.00000 0.28808 0.00000
81 82 83 84 85
(AG)--V (B2G)--V (B2U)--V (B3G)--V (B3U)--V
Eigenvalues -- 3.94014 4.01417 4.01685 4.05386 4.13204
1 1 C 1S -0.00153 0.00000 0.00000 0.00000 0.00000
2 2S -0.44901 0.00000 0.00000 0.00000 0.00000
3 3S -0.44129 0.00000 0.00000 0.00000 0.00000
4 4S 0.92918 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.14568 0.00000 0.00000 0.07529
6 5PY 0.00000 0.00000 -0.01239 -0.36500 0.00000
7 5PZ 0.27811 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.62559 0.00000 0.00000 0.30911
9 6PY 0.00000 0.00000 0.45122 3.26608 0.00000
10 6PZ 0.04172 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.38033 0.00000 0.00000 0.14304
12 7PY 0.00000 0.00000 0.12833 0.73831 0.00000
13 7PZ -0.04096 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.32128 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 -0.15309 0.00000 0.00000 -0.17624
16 8D-1 0.00000 0.00000 -0.25060 -0.38962 0.00000
17 8D+2 -0.06249 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 1.16013 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 -0.51239 0.00000 0.00000 0.24344
21 9D-1 0.00000 0.00000 0.45289 5.82579 0.00000
22 9D+2 0.00246 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.03687 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.02912 0.00000 0.00000 -0.25130
26 10F-1 0.00000 0.00000 -0.14997 -0.25680 0.00000
27 10F+2 0.04034 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 -0.21641 0.00000 0.00000 -0.06561
30 10F-3 0.00000 0.00000 0.29198 -0.39926 0.00000
31 2 C 1S -0.00153 0.00000 0.00000 0.00000 0.00000
32 2S -0.44901 0.00000 0.00000 0.00000 0.00000
33 3S -0.44129 0.00000 0.00000 0.00000 0.00000
34 4S 0.92918 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.14568 0.00000 0.00000 0.07529
36 5PY 0.00000 0.00000 -0.01239 0.36500 0.00000
37 5PZ -0.27811 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 -0.62559 0.00000 0.00000 0.30911
39 6PY 0.00000 0.00000 0.45122 -3.26608 0.00000
40 6PZ -0.04172 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 -0.38033 0.00000 0.00000 0.14304
42 7PY 0.00000 0.00000 0.12833 -0.73831 0.00000
43 7PZ 0.04096 0.00000 0.00000 0.00000 0.00000
44 8D 0 -0.32128 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 -0.15309 0.00000 0.00000 0.17624
46 8D-1 0.00000 0.00000 0.25060 -0.38962 0.00000
47 8D+2 -0.06249 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 1.16013 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 -0.51239 0.00000 0.00000 -0.24344
51 9D-1 0.00000 0.00000 -0.45289 5.82579 0.00000
52 9D+2 0.00246 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.03687 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 -0.02912 0.00000 0.00000 -0.25130
56 10F-1 0.00000 0.00000 -0.14997 0.25680 0.00000
57 10F+2 -0.04034 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.21641 0.00000 0.00000 -0.06561
60 10F-3 0.00000 0.00000 0.29198 0.39926 0.00000
61 3 H 1S 0.15278 0.00000 0.05149 -0.36061 0.00000
62 2S -0.34136 0.00000 -0.42240 -5.24133 0.00000
63 3S -0.14490 0.00000 0.02228 -0.15841 0.00000
64 4PX 0.00000 0.35275 0.00000 0.00000 0.54104
65 4PY -0.04584 0.00000 0.16406 0.08278 0.00000
66 4PZ 0.13009 0.00000 -0.09245 0.00488 0.00000
67 5PX 0.00000 -0.30901 0.00000 0.00000 -0.52520
68 5PY 0.27739 0.00000 -0.04113 2.02965 0.00000
69 5PZ -0.26679 0.00000 0.07447 0.70866 0.00000
70 6D 0 -0.29800 0.00000 0.19088 0.14561 0.00000
71 6D+1 0.00000 0.42483 0.00000 0.00000 0.25752
72 6D-1 0.28291 0.00000 -0.26436 -0.40975 0.00000
73 6D+2 0.26544 0.00000 -0.36151 -0.15577 0.00000
74 6D-2 0.00000 -0.14290 0.00000 0.00000 0.14508
75 4 H 1S 0.15278 0.00000 -0.05149 0.36061 0.00000
76 2S -0.34136 0.00000 0.42240 5.24133 0.00000
77 3S -0.14490 0.00000 -0.02228 0.15841 0.00000
78 4PX 0.00000 0.35275 0.00000 0.00000 0.54104
79 4PY 0.04584 0.00000 0.16406 0.08278 0.00000
80 4PZ 0.13009 0.00000 0.09245 -0.00488 0.00000
81 5PX 0.00000 -0.30901 0.00000 0.00000 -0.52520
82 5PY -0.27739 0.00000 -0.04113 2.02965 0.00000
83 5PZ -0.26679 0.00000 -0.07447 -0.70866 0.00000
84 6D 0 -0.29800 0.00000 -0.19088 -0.14561 0.00000
85 6D+1 0.00000 0.42483 0.00000 0.00000 0.25752
86 6D-1 -0.28291 0.00000 -0.26436 -0.40975 0.00000
87 6D+2 0.26544 0.00000 0.36151 0.15577 0.00000
88 6D-2 0.00000 0.14290 0.00000 0.00000 -0.14508
89 5 H 1S 0.15278 0.00000 0.05149 0.36061 0.00000
90 2S -0.34136 0.00000 -0.42240 5.24133 0.00000
91 3S -0.14490 0.00000 0.02228 0.15841 0.00000
92 4PX 0.00000 -0.35275 0.00000 0.00000 0.54104
93 4PY -0.04584 0.00000 0.16406 -0.08278 0.00000
94 4PZ -0.13009 0.00000 0.09245 0.00488 0.00000
95 5PX 0.00000 0.30901 0.00000 0.00000 -0.52520
96 5PY 0.27739 0.00000 -0.04113 -2.02965 0.00000
97 5PZ 0.26679 0.00000 -0.07447 0.70866 0.00000
98 6D 0 -0.29800 0.00000 0.19088 -0.14561 0.00000
99 6D+1 0.00000 0.42483 0.00000 0.00000 -0.25752
100 6D-1 -0.28291 0.00000 0.26436 -0.40975 0.00000
101 6D+2 0.26544 0.00000 -0.36151 0.15577 0.00000
102 6D-2 0.00000 0.14290 0.00000 0.00000 0.14508
103 6 H 1S 0.15278 0.00000 -0.05149 -0.36061 0.00000
104 2S -0.34136 0.00000 0.42240 -5.24133 0.00000
105 3S -0.14490 0.00000 -0.02228 -0.15841 0.00000
106 4PX 0.00000 -0.35275 0.00000 0.00000 0.54104
107 4PY 0.04584 0.00000 0.16406 -0.08278 0.00000
108 4PZ -0.13009 0.00000 -0.09245 -0.00488 0.00000
109 5PX 0.00000 0.30901 0.00000 0.00000 -0.52520
110 5PY -0.27739 0.00000 -0.04113 -2.02965 0.00000
111 5PZ 0.26679 0.00000 0.07447 -0.70866 0.00000
112 6D 0 -0.29800 0.00000 -0.19088 0.14561 0.00000
113 6D+1 0.00000 0.42483 0.00000 0.00000 -0.25752
114 6D-1 0.28291 0.00000 0.26436 -0.40975 0.00000
115 6D+2 0.26544 0.00000 0.36151 -0.15577 0.00000
116 6D-2 0.00000 -0.14290 0.00000 0.00000 -0.14508
86 87 88 89 90
(B1G)--V (B3G)--V (AG)--V (B1U)--V (B3U)--V
Eigenvalues -- 4.18663 4.22037 4.22709 4.28022 4.32535
1 1 C 1S 0.00000 0.00000 0.05225 0.04555 0.00000
2 2S 0.00000 0.00000 0.37833 0.51279 0.00000
3 3S 0.00000 0.00000 0.14964 0.30183 0.00000
4 4S 0.00000 0.00000 0.44842 -0.63226 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.06590
6 5PY 0.00000 0.05295 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.31785 -0.14126 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.04368
9 6PY 0.00000 -1.62401 0.00000 0.00000 0.00000
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(B2G)--V (B1U)--V (B2U)--V (AU)--V (AG)--V
Eigenvalues -- 4.35564 4.38979 4.44662 4.54656 4.67294
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(B1U)--V (B2G)--V (B3U)--V (B3G)--V (AG)--V
Eigenvalues -- 4.86008 4.87506 4.90959 4.94599 5.00766
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108 4PZ -0.09641 0.00000 0.00000 -0.08111 0.32179
109 5PX 0.00000 0.14722 -0.40684 0.00000 0.00000
110 5PY 0.81097 0.00000 0.00000 -0.22970 -0.27679
111 5PZ 0.30690 0.00000 0.00000 0.82499 -0.70664
112 6D 0 0.00717 0.00000 0.00000 0.54455 -0.28867
113 6D+1 0.00000 -0.00394 -0.34319 0.00000 0.00000
114 6D-1 -0.29459 0.00000 0.00000 0.33799 -0.30856
115 6D+2 -0.09551 0.00000 0.00000 -0.11496 -0.14581
116 6D-2 0.00000 0.28137 -0.60573 0.00000 0.00000
101 102 103 104 105
(B2U)--V (AG)--V (B1G)--V (B3G)--V (B2G)--V
Eigenvalues -- 5.10372 5.20802 5.21257 5.35641 5.37955
1 1 C 1S 0.00000 -0.26972 0.00000 0.00000 0.00000
2 2S 0.00000 0.20187 0.00000 0.00000 0.00000
3 3S 0.00000 1.00941 0.00000 0.00000 0.00000
4 4S 0.00000 0.11737 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10194
6 5PY -0.60798 0.00000 0.00000 -0.61555 0.00000
7 5PZ 0.00000 0.26308 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.73741
9 6PY 1.29809 0.00000 0.00000 -0.04562 0.00000
10 6PZ 0.00000 0.02633 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03535
12 7PY -0.08144 0.00000 0.00000 -0.77448 0.00000
13 7PZ 0.00000 -0.01488 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.24808 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.47191
16 8D-1 -0.08713 0.00000 0.00000 -0.20369 0.00000
17 8D+2 0.00000 -0.54370 0.00000 0.00000 0.00000
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19 9D 0 0.00000 -0.20709 0.00000 0.00000 0.00000
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21 9D-1 0.87090 0.00000 0.00000 -1.04617 0.00000
22 9D+2 0.00000 0.00217 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.37537 0.00000 0.00000
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26 10F-1 -0.12823 0.00000 0.00000 0.08736 0.00000
27 10F+2 0.00000 0.00415 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.59892 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.84708
30 10F-3 -0.43851 0.00000 0.00000 -0.51919 0.00000
31 2 C 1S 0.00000 -0.26972 0.00000 0.00000 0.00000
32 2S 0.00000 0.20187 0.00000 0.00000 0.00000
33 3S 0.00000 1.00941 0.00000 0.00000 0.00000
34 4S 0.00000 0.11737 0.00000 0.00000 0.00000
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36 5PY -0.60798 0.00000 0.00000 0.61555 0.00000
37 5PZ 0.00000 -0.26308 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.73741
39 6PY 1.29809 0.00000 0.00000 0.04562 0.00000
40 6PZ 0.00000 -0.02633 0.00000 0.00000 0.00000
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42 7PY -0.08144 0.00000 0.00000 0.77448 0.00000
43 7PZ 0.00000 0.01488 0.00000 0.00000 0.00000
44 8D 0 0.00000 -0.24808 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.47191
46 8D-1 0.08713 0.00000 0.00000 -0.20369 0.00000
47 8D+2 0.00000 -0.54370 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.65067 0.00000 0.00000
49 9D 0 0.00000 -0.20709 0.00000 0.00000 0.00000
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51 9D-1 -0.87090 0.00000 0.00000 -1.04617 0.00000
52 9D+2 0.00000 0.00217 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.37537 0.00000 0.00000
54 10F 0 0.00000 0.00316 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.12490
56 10F-1 -0.12823 0.00000 0.00000 -0.08736 0.00000
57 10F+2 0.00000 -0.00415 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 -0.59892 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.84708
60 10F-3 -0.43851 0.00000 0.00000 0.51919 0.00000
61 3 H 1S -0.52517 0.04796 0.00000 -0.44393 0.00000
62 2S -0.40638 -0.46992 0.00000 1.53244 0.00000
63 3S 0.23669 0.01785 0.00000 0.39751 0.00000
64 4PX 0.00000 0.00000 -0.28232 0.00000 0.32530
65 4PY 0.32563 0.25029 0.00000 0.18072 0.00000
66 4PZ 0.39920 0.24354 0.00000 0.22642 0.00000
67 5PX 0.00000 0.00000 -0.33944 0.00000 0.35620
68 5PY -0.25981 0.13091 0.00000 -0.97187 0.00000
69 5PZ -0.26126 0.26153 0.00000 -0.34449 0.00000
70 6D 0 -0.11926 -0.15850 0.00000 -0.34095 0.00000
71 6D+1 0.00000 0.00000 0.33235 0.00000 -0.46541
72 6D-1 0.24567 -0.53600 0.00000 0.37953 0.00000
73 6D+2 -0.33456 0.18038 0.00000 -0.32221 0.00000
74 6D-2 0.00000 0.00000 0.55153 0.00000 -0.47455
75 4 H 1S 0.52517 0.04796 0.00000 0.44393 0.00000
76 2S 0.40638 -0.46992 0.00000 -1.53244 0.00000
77 3S -0.23669 0.01785 0.00000 -0.39751 0.00000
78 4PX 0.00000 0.00000 0.28232 0.00000 0.32530
79 4PY 0.32563 -0.25029 0.00000 0.18072 0.00000
80 4PZ -0.39920 0.24354 0.00000 -0.22642 0.00000
81 5PX 0.00000 0.00000 0.33944 0.00000 0.35620
82 5PY -0.25981 -0.13091 0.00000 -0.97187 0.00000
83 5PZ 0.26126 0.26153 0.00000 0.34449 0.00000
84 6D 0 0.11926 -0.15850 0.00000 0.34095 0.00000
85 6D+1 0.00000 0.00000 -0.33235 0.00000 -0.46541
86 6D-1 0.24567 0.53600 0.00000 0.37953 0.00000
87 6D+2 0.33456 0.18038 0.00000 0.32221 0.00000
88 6D-2 0.00000 0.00000 0.55153 0.00000 0.47455
89 5 H 1S -0.52517 0.04796 0.00000 0.44393 0.00000
90 2S -0.40638 -0.46992 0.00000 -1.53244 0.00000
91 3S 0.23669 0.01785 0.00000 -0.39751 0.00000
92 4PX 0.00000 0.00000 -0.28232 0.00000 -0.32530
93 4PY 0.32563 0.25029 0.00000 -0.18072 0.00000
94 4PZ -0.39920 -0.24354 0.00000 0.22642 0.00000
95 5PX 0.00000 0.00000 -0.33944 0.00000 -0.35620
96 5PY -0.25981 0.13091 0.00000 0.97187 0.00000
97 5PZ 0.26126 -0.26153 0.00000 -0.34449 0.00000
98 6D 0 -0.11926 -0.15850 0.00000 0.34095 0.00000
99 6D+1 0.00000 0.00000 -0.33235 0.00000 -0.46541
100 6D-1 -0.24567 0.53600 0.00000 0.37953 0.00000
101 6D+2 -0.33456 0.18038 0.00000 0.32221 0.00000
102 6D-2 0.00000 0.00000 0.55153 0.00000 0.47455
103 6 H 1S 0.52517 0.04796 0.00000 -0.44393 0.00000
104 2S 0.40638 -0.46992 0.00000 1.53244 0.00000
105 3S -0.23669 0.01785 0.00000 0.39751 0.00000
106 4PX 0.00000 0.00000 0.28232 0.00000 -0.32530
107 4PY 0.32563 -0.25029 0.00000 -0.18072 0.00000
108 4PZ 0.39920 -0.24354 0.00000 -0.22642 0.00000
109 5PX 0.00000 0.00000 0.33944 0.00000 -0.35620
110 5PY -0.25981 -0.13091 0.00000 0.97187 0.00000
111 5PZ -0.26126 -0.26153 0.00000 0.34449 0.00000
112 6D 0 0.11926 -0.15850 0.00000 -0.34095 0.00000
113 6D+1 0.00000 0.00000 0.33235 0.00000 -0.46541
114 6D-1 -0.24567 -0.53600 0.00000 0.37953 0.00000
115 6D+2 0.33456 0.18038 0.00000 -0.32221 0.00000
116 6D-2 0.00000 0.00000 0.55153 0.00000 -0.47455
106 107 108 109 110
(B1U)--V (AU)--V (B2U)--V (AG)--V (B1U)--V
Eigenvalues -- 5.43373 5.52126 5.53358 5.64714 5.76040
1 1 C 1S -0.04698 0.00000 0.00000 -0.07590 -0.01375
2 2S 0.39934 0.00000 0.00000 -1.16193 0.51759
3 3S 0.54524 0.00000 0.00000 -0.70049 0.42087
4 4S -1.75269 0.00000 0.00000 -1.24951 1.04820
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.24675 0.00000 0.00000
7 5PZ 0.04940 0.00000 0.00000 0.26761 0.13716
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 3.36149 0.00000 0.00000
10 6PZ 2.44197 0.00000 0.00000 -1.37771 3.97548
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.56357 0.00000 0.00000
13 7PZ 1.14312 0.00000 0.00000 -0.37851 0.60740
14 8D 0 0.16165 0.00000 0.00000 -0.31405 -0.84928
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.42212 0.00000 0.00000
17 8D+2 -0.03451 0.00000 0.00000 -0.22794 -0.59329
18 8D-2 0.00000 0.42945 0.00000 0.00000 0.00000
19 9D 0 0.44059 0.00000 0.00000 -0.26204 -1.15378
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.72625 0.00000 0.00000
22 9D+2 0.66914 0.00000 0.00000 0.03240 -0.89301
23 9D-2 0.00000 0.41252 0.00000 0.00000 0.00000
24 10F 0 0.43323 0.00000 0.00000 -0.67585 0.36081
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 -0.59280 0.00000 0.00000
27 10F+2 -0.20886 0.00000 0.00000 -0.27564 0.09516
28 10F-2 0.00000 1.09274 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.48807 0.00000 0.00000
31 2 C 1S 0.04698 0.00000 0.00000 -0.07590 0.01375
32 2S -0.39934 0.00000 0.00000 -1.16193 -0.51759
33 3S -0.54524 0.00000 0.00000 -0.70049 -0.42087
34 4S 1.75269 0.00000 0.00000 -1.24951 -1.04820
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.24675 0.00000 0.00000
37 5PZ 0.04940 0.00000 0.00000 -0.26761 0.13716
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 3.36149 0.00000 0.00000
40 6PZ 2.44197 0.00000 0.00000 1.37771 3.97548
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.56357 0.00000 0.00000
43 7PZ 1.14312 0.00000 0.00000 0.37851 0.60740
44 8D 0 -0.16165 0.00000 0.00000 -0.31405 0.84928
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 -0.42212 0.00000 0.00000
47 8D+2 0.03451 0.00000 0.00000 -0.22794 0.59329
48 8D-2 0.00000 -0.42945 0.00000 0.00000 0.00000
49 9D 0 -0.44059 0.00000 0.00000 -0.26204 1.15378
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.72625 0.00000 0.00000
52 9D+2 -0.66914 0.00000 0.00000 0.03240 0.89301
53 9D-2 0.00000 -0.41252 0.00000 0.00000 0.00000
54 10F 0 0.43323 0.00000 0.00000 0.67585 0.36081
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.59280 0.00000 0.00000
57 10F+2 -0.20886 0.00000 0.00000 0.27564 0.09516
58 10F-2 0.00000 1.09274 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 -0.48807 0.00000 0.00000
61 3 H 1S 0.22054 0.00000 0.06898 -0.56448 0.22973
62 2S -0.81032 0.00000 -2.82577 1.50586 -2.72032
63 3S -0.23669 0.00000 -0.20934 0.29170 -0.30183
64 4PX 0.00000 -0.40390 0.00000 0.00000 0.00000
65 4PY 0.08162 0.00000 0.15264 0.20505 0.19621
66 4PZ -0.11394 0.00000 0.47532 0.25050 0.14307
67 5PX 0.00000 -0.34059 0.00000 0.00000 0.00000
68 5PY 1.00372 0.00000 1.11246 -1.07458 1.08604
69 5PZ -0.26988 0.00000 0.97476 -0.20530 0.95112
70 6D 0 0.47528 0.00000 -0.34161 -0.24275 -0.15191
71 6D+1 0.00000 0.21916 0.00000 0.00000 0.00000
72 6D-1 0.05498 0.00000 -0.64613 -0.00634 -0.57531
73 6D+2 0.62336 0.00000 0.22814 -0.52094 0.29806
74 6D-2 0.00000 0.61385 0.00000 0.00000 0.00000
75 4 H 1S 0.22054 0.00000 -0.06898 -0.56448 0.22973
76 2S -0.81032 0.00000 2.82577 1.50586 -2.72032
77 3S -0.23669 0.00000 0.20934 0.29170 -0.30183
78 4PX 0.00000 0.40390 0.00000 0.00000 0.00000
79 4PY -0.08162 0.00000 0.15264 -0.20505 -0.19621
80 4PZ -0.11394 0.00000 -0.47532 0.25050 0.14307
81 5PX 0.00000 0.34059 0.00000 0.00000 0.00000
82 5PY -1.00372 0.00000 1.11246 1.07458 -1.08604
83 5PZ -0.26988 0.00000 -0.97476 -0.20530 0.95112
84 6D 0 0.47528 0.00000 0.34161 -0.24275 -0.15191
85 6D+1 0.00000 -0.21916 0.00000 0.00000 0.00000
86 6D-1 -0.05498 0.00000 -0.64613 0.00634 0.57531
87 6D+2 0.62336 0.00000 -0.22814 -0.52094 0.29806
88 6D-2 0.00000 0.61385 0.00000 0.00000 0.00000
89 5 H 1S -0.22054 0.00000 0.06898 -0.56448 -0.22973
90 2S 0.81032 0.00000 -2.82577 1.50586 2.72032
91 3S 0.23669 0.00000 -0.20934 0.29170 0.30183
92 4PX 0.00000 0.40390 0.00000 0.00000 0.00000
93 4PY -0.08162 0.00000 0.15264 0.20505 -0.19621
94 4PZ -0.11394 0.00000 -0.47532 -0.25050 0.14307
95 5PX 0.00000 0.34059 0.00000 0.00000 0.00000
96 5PY -1.00372 0.00000 1.11246 -1.07458 -1.08604
97 5PZ -0.26988 0.00000 -0.97476 0.20530 0.95112
98 6D 0 -0.47528 0.00000 -0.34161 -0.24275 0.15191
99 6D+1 0.00000 0.21916 0.00000 0.00000 0.00000
100 6D-1 0.05498 0.00000 0.64613 0.00634 -0.57531
101 6D+2 -0.62336 0.00000 0.22814 -0.52094 -0.29806
102 6D-2 0.00000 -0.61385 0.00000 0.00000 0.00000
103 6 H 1S -0.22054 0.00000 -0.06898 -0.56448 -0.22973
104 2S 0.81032 0.00000 2.82577 1.50586 2.72032
105 3S 0.23669 0.00000 0.20934 0.29170 0.30183
106 4PX 0.00000 -0.40390 0.00000 0.00000 0.00000
107 4PY 0.08162 0.00000 0.15264 -0.20505 0.19621
108 4PZ -0.11394 0.00000 0.47532 -0.25050 0.14307
109 5PX 0.00000 -0.34059 0.00000 0.00000 0.00000
110 5PY 1.00372 0.00000 1.11246 1.07458 1.08604
111 5PZ -0.26988 0.00000 0.97476 0.20530 0.95112
112 6D 0 -0.47528 0.00000 0.34161 -0.24275 0.15191
113 6D+1 0.00000 -0.21916 0.00000 0.00000 0.00000
114 6D-1 -0.05498 0.00000 0.64613 -0.00634 0.57531
115 6D+2 -0.62336 0.00000 -0.22814 -0.52094 -0.29806
116 6D-2 0.00000 -0.61385 0.00000 0.00000 0.00000
111 112 113 114 115
(B3G)--V (B2U)--V (B1U)--V (B3G)--V (AG)--V
Eigenvalues -- 6.26849 6.34553 6.39184 6.82274 11.72814
1 1 C 1S 0.00000 0.00000 -0.12572 0.00000 1.51155
2 2S 0.00000 0.00000 -0.32299 0.00000 7.47111
3 3S 0.00000 0.00000 -0.02545 0.00000 -1.57378
4 4S 0.00000 0.00000 -1.05896 0.00000 2.97861
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.10243 0.02601 0.00000 -0.13355 0.00000
7 5PZ 0.00000 0.00000 -0.61836 0.00000 -0.16181
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 5.52644 2.10633 0.00000 -0.07287 0.00000
10 6PZ 0.00000 0.00000 5.00766 0.00000 3.55749
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 2.13393 0.32729 0.00000 -0.60964 0.00000
13 7PZ 0.00000 0.00000 0.77262 0.00000 0.78531
14 8D 0 0.00000 0.00000 -0.26371 0.00000 -0.09962
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.91867 1.09173 0.00000 -0.69024 0.00000
17 8D+2 0.00000 0.00000 -0.38013 0.00000 -0.61734
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.55885 0.80129 0.00000 -0.47155 0.00000
22 9D+2 0.00000 0.00000 -0.83412 0.00000 -1.71859
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.38291 0.00000 -0.30993
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.94760 0.83712 0.00000 2.00503 0.00000
27 10F+2 0.00000 0.00000 -1.21639 0.00000 -0.59695
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.41406 0.00196 0.00000 0.48547 0.00000
31 2 C 1S 0.00000 0.00000 0.12572 0.00000 1.51155
32 2S 0.00000 0.00000 0.32299 0.00000 7.47111
33 3S 0.00000 0.00000 0.02545 0.00000 -1.57378
34 4S 0.00000 0.00000 1.05896 0.00000 2.97861
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.10243 0.02601 0.00000 0.13355 0.00000
37 5PZ 0.00000 0.00000 -0.61836 0.00000 0.16181
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY -5.52644 2.10633 0.00000 0.07287 0.00000
40 6PZ 0.00000 0.00000 5.00766 0.00000 -3.55749
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY -2.13393 0.32729 0.00000 0.60964 0.00000
43 7PZ 0.00000 0.00000 0.77262 0.00000 -0.78531
44 8D 0 0.00000 0.00000 0.26371 0.00000 -0.09962
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.91867 -1.09173 0.00000 -0.69024 0.00000
47 8D+2 0.00000 0.00000 0.38013 0.00000 -0.61734
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.55885 -0.80129 0.00000 -0.47155 0.00000
52 9D+2 0.00000 0.00000 0.83412 0.00000 -1.71859
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.38291 0.00000 0.30993
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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57 10F+2 0.00000 0.00000 -1.21639 0.00000 0.59695
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.41406 0.00196 0.00000 -0.48547 0.00000
61 3 H 1S -0.15954 -0.19319 -0.80208 -0.11355 -0.05165
62 2S -4.10192 -1.92705 -1.65959 0.77954 -5.06383
63 3S -0.61980 -0.07093 0.02162 0.22723 -0.49741
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.79925 0.63053 0.68135 0.24048 0.42185
66 4PZ 0.21434 -0.01164 0.35635 -0.59426 0.24089
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 1.47415 0.83724 0.45465 -0.15587 2.08356
69 5PZ 1.14186 0.30352 0.22559 -0.43238 1.49166
70 6D 0 0.13008 0.42023 0.22502 0.52311 0.00919
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.43059 -0.16477 -0.09764 0.47866 -0.47491
73 6D+2 0.50641 0.45177 0.08702 0.16747 0.37866
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.15954 0.19319 -0.80208 0.11355 -0.05165
76 2S 4.10192 1.92705 -1.65959 -0.77954 -5.06383
77 3S 0.61980 0.07093 0.02162 -0.22723 -0.49741
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.79925 0.63053 -0.68135 0.24048 -0.42185
80 4PZ -0.21434 0.01164 0.35635 0.59426 0.24089
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 1.47415 0.83724 -0.45465 -0.15587 -2.08356
83 5PZ -1.14186 -0.30352 0.22559 0.43238 1.49166
84 6D 0 -0.13008 -0.42023 0.22502 -0.52311 0.00919
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.43059 -0.16477 0.09764 0.47866 0.47491
87 6D+2 -0.50641 -0.45177 0.08702 -0.16747 0.37866
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.15954 -0.19319 0.80208 0.11355 -0.05165
90 2S 4.10192 -1.92705 1.65959 -0.77954 -5.06383
91 3S 0.61980 -0.07093 -0.02162 -0.22723 -0.49741
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY -0.79925 0.63053 -0.68135 -0.24048 0.42185
94 4PZ 0.21434 0.01164 0.35635 -0.59426 -0.24089
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY -1.47415 0.83724 -0.45465 0.15587 2.08356
97 5PZ 1.14186 -0.30352 0.22559 -0.43238 -1.49166
98 6D 0 -0.13008 0.42023 -0.22502 -0.52311 0.00919
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 -0.43059 0.16477 -0.09764 0.47866 0.47491
101 6D+2 -0.50641 0.45177 -0.08702 -0.16747 0.37866
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.15954 0.19319 0.80208 -0.11355 -0.05165
104 2S -4.10192 1.92705 1.65959 0.77954 -5.06383
105 3S -0.61980 0.07093 -0.02162 0.22723 -0.49741
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY -0.79925 0.63053 0.68135 -0.24048 -0.42185
108 4PZ -0.21434 -0.01164 0.35635 0.59426 -0.24089
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY -1.47415 0.83724 0.45465 0.15587 -2.08356
111 5PZ -1.14186 0.30352 0.22559 0.43238 -1.49166
112 6D 0 0.13008 -0.42023 -0.22502 0.52311 0.00919
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 -0.43059 0.16477 0.09764 0.47866 -0.47491
115 6D+2 0.50641 -0.45177 -0.08702 0.16747 0.37866
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116
(B1U)--V
Eigenvalues -- 14.79157
1 1 C 1S 1.76308
2 2S 9.01047
3 3S -1.97392
4 4S 7.65032
5 5PX 0.00000
6 5PY 0.00000
7 5PZ 0.16433
8 6PX 0.00000
9 6PY 0.00000
10 6PZ -2.46620
11 7PX 0.00000
12 7PY 0.00000
13 7PZ -1.70036
14 8D 0 0.59893
15 8D+1 0.00000
16 8D-1 0.00000
17 8D+2 -0.43666
18 8D-2 0.00000
19 9D 0 1.89189
20 9D+1 0.00000
21 9D-1 0.00000
22 9D+2 -1.06446
23 9D-2 0.00000
24 10F 0 -0.89500
25 10F+1 0.00000
26 10F-1 0.00000
27 10F+2 -0.50663
28 10F-2 0.00000
29 10F+3 0.00000
30 10F-3 0.00000
31 2 C 1S -1.76308
32 2S -9.01047
33 3S 1.97392
34 4S -7.65032
35 5PX 0.00000
36 5PY 0.00000
37 5PZ 0.16433
38 6PX 0.00000
39 6PY 0.00000
40 6PZ -2.46620
41 7PX 0.00000
42 7PY 0.00000
43 7PZ -1.70036
44 8D 0 -0.59893
45 8D+1 0.00000
46 8D-1 0.00000
47 8D+2 0.43666
48 8D-2 0.00000
49 9D 0 -1.89189
50 9D+1 0.00000
51 9D-1 0.00000
52 9D+2 1.06446
53 9D-2 0.00000
54 10F 0 -0.89500
55 10F+1 0.00000
56 10F-1 0.00000
57 10F+2 -0.50663
58 10F-2 0.00000
59 10F+3 0.00000
60 10F-3 0.00000
61 3 H 1S -0.10340
62 2S -3.13693
63 3S -0.28954
64 4PX 0.00000
65 4PY 0.32976
66 4PZ 0.24586
67 5PX 0.00000
68 5PY 1.35615
69 5PZ 0.67250
70 6D 0 0.02625
71 6D+1 0.00000
72 6D-1 -0.34030
73 6D+2 0.25736
74 6D-2 0.00000
75 4 H 1S -0.10340
76 2S -3.13693
77 3S -0.28954
78 4PX 0.00000
79 4PY -0.32976
80 4PZ 0.24586
81 5PX 0.00000
82 5PY -1.35615
83 5PZ 0.67250
84 6D 0 0.02625
85 6D+1 0.00000
86 6D-1 0.34030
87 6D+2 0.25736
88 6D-2 0.00000
89 5 H 1S 0.10340
90 2S 3.13693
91 3S 0.28954
92 4PX 0.00000
93 4PY -0.32976
94 4PZ 0.24586
95 5PX 0.00000
96 5PY -1.35615
97 5PZ 0.67250
98 6D 0 -0.02625
99 6D+1 0.00000
100 6D-1 -0.34030
101 6D+2 -0.25736
102 6D-2 0.00000
103 6 H 1S 0.10340
104 2S 3.13693
105 3S 0.28954
106 4PX 0.00000
107 4PY 0.32976
108 4PZ 0.24586
109 5PX 0.00000
110 5PY 1.35615
111 5PZ 0.67250
112 6D 0 -0.02625
113 6D+1 0.00000
114 6D-1 0.34030
115 6D+2 -0.25736
116 6D-2 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99120
2 2S -0.08797 0.19737
3 3S 0.02365 0.04088 0.01031
4 4S -0.03451 0.09541 0.02017 0.05135
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04149
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00236 -0.00395 -0.00055 0.01227 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05650
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00400 0.00375 0.00095 0.01730 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04454
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00129 0.00109 0.00028 0.00485 0.00000
14 8D 0 -0.00135 0.00464 0.00098 0.00123 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00292
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00137 -0.00469 -0.00101 -0.00274 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00070 0.00400 0.00086 0.00126 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00559
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00394 -0.00803 -0.00166 -0.00472 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00086 -0.00369 -0.00079 -0.00151 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00145
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00061 -0.00261 -0.00057 -0.00127 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00029
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00860 -0.02095 -0.00405 0.00075 0.00000
32 2S -0.02095 0.04502 0.00908 -0.00690 0.00000
33 3S -0.00405 0.00908 0.00185 -0.00161 0.00000
34 4S 0.00075 -0.00690 -0.00161 -0.01745 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04149
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.02118 0.05309 0.01093 0.02076 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.05650
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.02374 0.05356 0.01090 0.02116 0.00000
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42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00525 0.01031 0.00203 0.00279 0.00000
44 8D 0 -0.00239 0.00499 0.00101 0.00146 0.00000
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52 9D+2 -0.00158 0.00193 0.00037 0.00195 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00108 0.00172 0.00034 0.00018 0.00000
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56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 -0.00039 0.00077 0.00015 0.00003 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00029
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.01596 0.03928 0.00829 0.02398 0.00000
62 2S -0.01486 0.03939 0.00841 0.02692 0.00000
63 3S -0.00279 0.00591 0.00126 0.00538 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
65 4PY 0.00151 -0.00306 -0.00064 -0.00201 0.00000
66 4PZ 0.00097 -0.00194 -0.00040 -0.00102 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
68 5PY -0.00054 0.00044 0.00006 -0.00064 0.00000
69 5PZ -0.00069 0.00091 0.00018 0.00040 0.00000
70 6D 0 0.00004 0.00002 0.00000 -0.00011 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
72 6D-1 -0.00029 0.00013 0.00002 0.00016 0.00000
73 6D+2 0.00016 -0.00017 -0.00003 -0.00023 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00032
75 4 H 1S -0.01596 0.03928 0.00829 0.02398 0.00000
76 2S -0.01486 0.03939 0.00841 0.02692 0.00000
77 3S -0.00279 0.00591 0.00126 0.00538 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
79 4PY -0.00151 0.00306 0.00064 0.00201 0.00000
80 4PZ 0.00097 -0.00194 -0.00040 -0.00102 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
82 5PY 0.00054 -0.00044 -0.00006 0.00064 0.00000
83 5PZ -0.00069 0.00091 0.00018 0.00040 0.00000
84 6D 0 0.00004 0.00002 0.00000 -0.00011 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
86 6D-1 0.00029 -0.00013 -0.00002 -0.00016 0.00000
87 6D+2 0.00016 -0.00017 -0.00003 -0.00023 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00032
89 5 H 1S 0.00322 -0.00911 -0.00190 -0.00853 0.00000
90 2S 0.00647 -0.02002 -0.00420 -0.01303 0.00000
91 3S 0.00239 -0.00691 -0.00143 -0.00324 0.00000
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
93 4PY -0.00050 0.00131 0.00027 0.00092 0.00000
94 4PZ -0.00006 0.00009 0.00002 -0.00022 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
96 5PY -0.00127 0.00365 0.00076 0.00152 0.00000
97 5PZ -0.00022 -0.00076 -0.00018 -0.00031 0.00000
98 6D 0 -0.00024 0.00047 0.00009 0.00019 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00033
100 6D-1 -0.00016 0.00045 0.00009 0.00022 0.00000
101 6D+2 -0.00024 0.00057 0.00012 0.00027 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00032
103 6 H 1S 0.00322 -0.00911 -0.00190 -0.00853 0.00000
104 2S 0.00647 -0.02002 -0.00420 -0.01303 0.00000
105 3S 0.00239 -0.00691 -0.00143 -0.00324 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
107 4PY 0.00050 -0.00131 -0.00027 -0.00092 0.00000
108 4PZ -0.00006 0.00009 0.00002 -0.00022 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
110 5PY 0.00127 -0.00365 -0.00076 -0.00152 0.00000
111 5PZ -0.00022 -0.00076 -0.00018 -0.00031 0.00000
112 6D 0 -0.00024 0.00047 0.00009 0.00019 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00033
114 6D-1 0.00016 -0.00045 -0.00009 -0.00022 0.00000
115 6D+2 -0.00024 0.00057 0.00012 0.00027 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00032
6 7 8 9 10
6 5PY 0.05734
7 5PZ 0.00000 0.06373
8 6PX 0.00000 0.00000 0.07694
9 6PY 0.07050 0.00000 0.00000 0.08674
10 6PZ 0.00000 0.07208 0.00000 0.00000 0.08205
11 7PX 0.00000 0.00000 0.06065 0.00000 0.00000
12 7PY 0.03405 0.00000 0.00000 0.04221 0.00000
13 7PZ 0.00000 0.02449 0.00000 0.00000 0.02813
14 8D 0 0.00000 -0.00448 0.00000 0.00000 -0.00488
15 8D+1 0.00000 0.00000 -0.00398 0.00000 0.00000
16 8D-1 0.00423 0.00000 0.00000 0.00531 0.00000
17 8D+2 0.00000 -0.00216 0.00000 0.00000 -0.00265
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00334 0.00000 0.00000 -0.00364
20 9D+1 0.00000 0.00000 -0.00761 0.00000 0.00000
21 9D-1 0.00672 0.00000 0.00000 0.00847 0.00000
22 9D+2 0.00000 -0.00302 0.00000 0.00000 -0.00373
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00149 0.00000 0.00000 0.00154
25 10F+1 0.00000 0.00000 0.00198 0.00000 0.00000
26 10F-1 0.00061 0.00000 0.00000 0.00072 0.00000
27 10F+2 0.00000 -0.00015 0.00000 0.00000 -0.00029
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00040 0.00000 0.00000
30 10F-3 -0.00068 0.00000 0.00000 -0.00085 0.00000
31 2 C 1S 0.00000 0.02118 0.00000 0.00000 0.02374
32 2S 0.00000 -0.05309 0.00000 0.00000 -0.05356
33 3S 0.00000 -0.01093 0.00000 0.00000 -0.01090
34 4S 0.00000 -0.02076 0.00000 0.00000 -0.02116
35 5PX 0.00000 0.00000 0.05650 0.00000 0.00000
36 5PY 0.00330 0.00000 0.00000 0.00199 0.00000
37 5PZ 0.00000 -0.04788 0.00000 0.00000 -0.05360
38 6PX 0.00000 0.00000 0.07694 0.00000 0.00000
39 6PY 0.00199 0.00000 0.00000 -0.00010 0.00000
40 6PZ 0.00000 -0.05360 0.00000 0.00000 -0.06048
41 7PX 0.00000 0.00000 0.06065 0.00000 0.00000
42 7PY -0.00781 0.00000 0.00000 -0.01085 0.00000
43 7PZ 0.00000 -0.02082 0.00000 0.00000 -0.02384
44 8D 0 0.00000 -0.00437 0.00000 0.00000 -0.00474
45 8D+1 0.00000 0.00000 0.00398 0.00000 0.00000
46 8D-1 0.00257 0.00000 0.00000 0.00332 0.00000
47 8D+2 0.00000 -0.00049 0.00000 0.00000 -0.00070
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00360 0.00000 0.00000 -0.00393
50 9D+1 0.00000 0.00000 0.00761 0.00000 0.00000
51 9D-1 0.00521 0.00000 0.00000 0.00666 0.00000
52 9D+2 0.00000 0.00018 0.00000 0.00000 0.00002
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00212 0.00000 0.00000 -0.00228
55 10F+1 0.00000 0.00000 0.00198 0.00000 0.00000
56 10F-1 0.00113 0.00000 0.00000 0.00137 0.00000
57 10F+2 0.00000 -0.00044 0.00000 0.00000 -0.00040
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 -0.00040 0.00000 0.00000
60 10F-3 0.00029 0.00000 0.00000 0.00039 0.00000
61 3 H 1S 0.03477 0.02186 0.00000 0.04290 0.02643
62 2S 0.05270 0.03441 0.00000 0.06497 0.04063
63 3S 0.02143 0.01217 0.00000 0.02659 0.01411
64 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
65 4PY -0.00215 -0.00229 0.00000 -0.00265 -0.00273
66 4PZ -0.00208 -0.00033 0.00000 -0.00255 -0.00045
67 5PX 0.00000 0.00000 0.00368 0.00000 0.00000
68 5PY -0.00157 -0.00346 0.00000 -0.00191 -0.00388
69 5PZ -0.00243 0.00024 0.00000 -0.00297 0.00034
70 6D 0 0.00019 -0.00051 0.00000 0.00022 -0.00058
71 6D+1 0.00000 0.00000 -0.00044 0.00000 0.00000
72 6D-1 0.00078 0.00038 0.00000 0.00095 0.00043
73 6D+2 -0.00034 -0.00059 0.00000 -0.00042 -0.00067
74 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000
75 4 H 1S -0.03477 0.02186 0.00000 -0.04290 0.02643
76 2S -0.05270 0.03441 0.00000 -0.06497 0.04063
77 3S -0.02143 0.01217 0.00000 -0.02659 0.01411
78 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
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81 5PX 0.00000 0.00000 0.00368 0.00000 0.00000
82 5PY -0.00157 0.00346 0.00000 -0.00191 0.00388
83 5PZ 0.00243 0.00024 0.00000 0.00297 0.00034
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87 6D+2 0.00034 -0.00059 0.00000 0.00042 -0.00067
88 6D-2 0.00000 0.00000 0.00044 0.00000 0.00000
89 5 H 1S -0.00231 0.00625 0.00000 -0.00410 0.00823
90 2S -0.00198 0.01523 0.00000 -0.00435 0.01829
91 3S -0.00577 0.00804 0.00000 -0.00788 0.00929
92 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
93 4PY 0.00005 -0.00088 0.00000 0.00013 -0.00108
94 4PZ 0.00030 -0.00027 0.00000 0.00029 -0.00025
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96 5PY -0.00088 -0.00242 0.00000 -0.00103 -0.00267
97 5PZ 0.00084 -0.00020 0.00000 0.00095 -0.00028
98 6D 0 0.00028 -0.00036 0.00000 0.00034 -0.00041
99 6D+1 0.00000 0.00000 0.00044 0.00000 0.00000
100 6D-1 -0.00025 -0.00019 0.00000 -0.00028 -0.00021
101 6D+2 0.00002 -0.00035 0.00000 0.00003 -0.00040
102 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000
103 6 H 1S 0.00231 0.00625 0.00000 0.00410 0.00823
104 2S 0.00198 0.01523 0.00000 0.00435 0.01829
105 3S 0.00577 0.00804 0.00000 0.00788 0.00929
106 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
107 4PY 0.00005 0.00088 0.00000 0.00013 0.00108
108 4PZ -0.00030 -0.00027 0.00000 -0.00029 -0.00025
109 5PX 0.00000 0.00000 0.00368 0.00000 0.00000
110 5PY -0.00088 0.00242 0.00000 -0.00103 0.00267
111 5PZ -0.00084 -0.00020 0.00000 -0.00095 -0.00028
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11 7PX 0.04781
12 7PY 0.00000 0.02188
13 7PZ 0.00000 0.00000 0.01008
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97 5PZ 0.00000 -0.00006 0.00006 -0.00001 0.00000
98 6D 0 0.00000 -0.00003 0.00001 0.00000 0.00000
99 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00001 -0.00002 0.00001 0.00000
101 6D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
102 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.00054 -0.00010 0.00012 0.00000
104 2S 0.00000 0.00125 -0.00030 0.00014 0.00000
105 3S 0.00000 0.00052 0.00005 0.00002 0.00000
106 4PX 0.00007 0.00000 0.00000 0.00000 -0.00001
107 4PY 0.00000 0.00006 -0.00001 0.00000 0.00000
108 4PZ 0.00000 0.00001 -0.00003 0.00001 0.00000
109 5PX 0.00018 0.00000 0.00000 0.00000 -0.00002
110 5PY 0.00000 0.00017 -0.00005 -0.00001 0.00000
111 5PZ 0.00000 0.00005 -0.00007 0.00002 0.00000
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113 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
115 6D+2 0.00000 -0.00002 0.00000 0.00000 0.00000
116 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
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86 6D-1 0.00001
87 6D+2 0.00001 0.00001
88 6D-2 0.00000 0.00000 0.00000
89 5 H 1S 0.00012 -0.00005 0.00000 0.03729
90 2S 0.00015 -0.00012 0.00000 0.05270 0.07620
91 3S -0.00003 -0.00010 0.00000 0.01907 0.02828
92 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
93 4PY -0.00001 0.00001 0.00000 -0.00276 -0.00390
94 4PZ 0.00002 0.00000 0.00000 0.00176 0.00248
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97 5PZ 0.00002 0.00001 0.00000 0.00115 0.00185
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100 6D-1 -0.00001 0.00000 0.00000 -0.00061 -0.00093
101 6D+2 0.00000 0.00000 0.00000 -0.00045 -0.00068
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00007 0.00002 0.00000 -0.00553 -0.01197
104 2S -0.00018 -0.00003 0.00000 -0.01197 -0.02154
105 3S -0.00003 -0.00001 0.00000 -0.00797 -0.01233
106 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
107 4PY -0.00001 0.00000 0.00000 0.00013 -0.00007
108 4PZ -0.00001 0.00000 0.00000 -0.00073 -0.00131
109 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
110 5PY -0.00003 -0.00002 0.00000 0.00024 0.00045
111 5PZ -0.00002 0.00000 0.00000 -0.00170 -0.00250
112 6D 0 0.00000 0.00000 0.00000 -0.00027 -0.00043
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 -0.00001 0.00000 0.00000 -0.00030 -0.00046
115 6D+2 0.00000 0.00000 0.00000 -0.00003 -0.00005
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 3S 0.01144
92 4PX 0.00000 0.00003
93 4PY -0.00137 0.00000 0.00022
94 4PZ 0.00088 0.00000 -0.00012 0.00010
95 5PX 0.00000 0.00007 0.00000 0.00000 0.00018
96 5PY -0.00114 0.00000 0.00018 -0.00008 0.00000
97 5PZ 0.00074 0.00000 -0.00007 0.00008 0.00000
98 6D 0 -0.00006 0.00000 0.00001 0.00000 0.00000
99 6D+1 0.00000 0.00001 0.00000 0.00000 0.00002
100 6D-1 -0.00034 0.00000 0.00004 -0.00003 0.00000
101 6D+2 -0.00025 0.00000 0.00004 -0.00002 0.00000
102 6D-2 0.00000 -0.00001 0.00000 0.00000 -0.00002
103 6 H 1S -0.00797 0.00000 -0.00013 -0.00073 0.00000
104 2S -0.01233 0.00000 0.00007 -0.00131 0.00000
105 3S -0.00629 0.00000 0.00028 -0.00063 0.00000
106 4PX 0.00000 0.00003 0.00000 0.00000 0.00007
107 4PY -0.00028 0.00000 -0.00005 -0.00003 0.00000
108 4PZ -0.00063 0.00000 0.00003 -0.00005 0.00000
109 5PX 0.00000 0.00007 0.00000 0.00000 0.00018
110 5PY 0.00015 0.00000 -0.00006 -0.00004 0.00000
111 5PZ -0.00091 0.00000 0.00011 -0.00010 0.00000
112 6D 0 -0.00014 0.00000 0.00002 -0.00001 0.00000
113 6D+1 0.00000 0.00001 0.00000 0.00000 0.00002
114 6D-1 -0.00019 0.00000 0.00001 -0.00003 0.00000
115 6D+2 0.00001 0.00000 0.00001 0.00001 0.00000
116 6D-2 0.00000 0.00001 0.00000 0.00000 0.00002
96 97 98 99 100
96 5PY 0.00025
97 5PZ -0.00007 0.00012
98 6D 0 0.00002 0.00001 0.00001
99 6D+1 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00005 -0.00003 0.00000 0.00000 0.00001
101 6D+2 0.00004 -0.00001 0.00000 0.00000 0.00001
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00024 -0.00170 -0.00027 0.00000 0.00030
104 2S -0.00045 -0.00250 -0.00043 0.00000 0.00046
105 3S -0.00015 -0.00091 -0.00014 0.00000 0.00019
106 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
107 4PY -0.00006 -0.00011 -0.00002 0.00000 0.00001
108 4PZ 0.00004 -0.00010 -0.00001 0.00000 0.00003
109 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
110 5PY -0.00014 -0.00008 -0.00004 0.00000 0.00000
111 5PZ 0.00008 -0.00010 -0.00001 0.00000 0.00004
112 6D 0 0.00004 -0.00001 0.00000 0.00000 0.00001
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 -0.00004 -0.00001 0.00000 0.00001
115 6D+2 0.00002 0.00002 0.00001 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 6D+2 0.00001
102 6D-2 0.00000 0.00000
103 6 H 1S -0.00003 0.00000 0.03729
104 2S -0.00005 0.00000 0.05270 0.07620
105 3S 0.00001 0.00000 0.01907 0.02828 0.01144
106 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
107 4PY -0.00001 0.00000 0.00276 0.00390 0.00137
108 4PZ 0.00001 0.00000 0.00176 0.00248 0.00088
109 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
110 5PY -0.00002 0.00000 0.00203 0.00320 0.00114
111 5PZ 0.00002 0.00000 0.00115 0.00185 0.00074
112 6D 0 0.00001 0.00000 -0.00008 -0.00013 -0.00006
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00061 0.00093 0.00034
115 6D+2 0.00000 0.00000 -0.00045 -0.00068 -0.00025
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 4PX 0.00003
107 4PY 0.00000 0.00022
108 4PZ 0.00000 0.00012 0.00010
109 5PX 0.00007 0.00000 0.00000 0.00018
110 5PY 0.00000 0.00018 0.00008 0.00000 0.00025
111 5PZ 0.00000 0.00007 0.00008 0.00000 0.00007
112 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00002
113 6D+1 0.00001 0.00000 0.00000 0.00002 0.00000
114 6D-1 0.00000 0.00004 0.00003 0.00000 0.00005
115 6D+2 0.00000 -0.00004 -0.00002 0.00000 -0.00004
116 6D-2 0.00001 0.00000 0.00000 0.00002 0.00000
111 112 113 114 115
111 5PZ 0.00012
112 6D 0 0.00001 0.00001
113 6D+1 0.00000 0.00000 0.00000
114 6D-1 0.00003 0.00000 0.00000 0.00001
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116
116 6D-2 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99120
2 2S -0.08797 0.19737
3 3S 0.02365 0.04088 0.01031
4 4S -0.03451 0.09541 0.02017 0.05135
5 5PX 0.00000 0.00000 0.00000 0.00000 0.04149
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00236 -0.00395 -0.00055 0.01227 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.05650
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00400 0.00375 0.00095 0.01730 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04454
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00129 0.00109 0.00028 0.00485 0.00000
14 8D 0 -0.00135 0.00464 0.00098 0.00123 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00292
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00137 -0.00469 -0.00101 -0.00274 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00070 0.00400 0.00086 0.00126 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00559
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00394 -0.00803 -0.00166 -0.00472 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00086 -0.00369 -0.00079 -0.00151 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00145
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00061 -0.00261 -0.00057 -0.00127 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00029
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00860 -0.02095 -0.00405 0.00075 0.00000
32 2S -0.02095 0.04502 0.00908 -0.00690 0.00000
33 3S -0.00405 0.00908 0.00185 -0.00161 0.00000
34 4S 0.00075 -0.00690 -0.00161 -0.01745 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04149
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.02118 0.05309 0.01093 0.02076 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.05650
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.02374 0.05356 0.01090 0.02116 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04454
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00525 0.01031 0.00203 0.00279 0.00000
44 8D 0 -0.00239 0.00499 0.00101 0.00146 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00292
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 -0.00007 0.00050 0.00011 0.00075 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00265 0.00321 0.00060 0.00071 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00559
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 -0.00158 0.00193 0.00037 0.00195 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00108 0.00172 0.00034 0.00018 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00145
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 -0.00039 0.00077 0.00015 0.00003 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00029
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.01596 0.03928 0.00829 0.02398 0.00000
62 2S -0.01486 0.03939 0.00841 0.02692 0.00000
63 3S -0.00279 0.00591 0.00126 0.00538 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
65 4PY 0.00151 -0.00306 -0.00064 -0.00201 0.00000
66 4PZ 0.00097 -0.00194 -0.00040 -0.00102 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
68 5PY -0.00054 0.00044 0.00006 -0.00064 0.00000
69 5PZ -0.00069 0.00091 0.00018 0.00040 0.00000
70 6D 0 0.00004 0.00002 0.00000 -0.00011 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
72 6D-1 -0.00029 0.00013 0.00002 0.00016 0.00000
73 6D+2 0.00016 -0.00017 -0.00003 -0.00023 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00032
75 4 H 1S -0.01596 0.03928 0.00829 0.02398 0.00000
76 2S -0.01486 0.03939 0.00841 0.02692 0.00000
77 3S -0.00279 0.00591 0.00126 0.00538 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
79 4PY -0.00151 0.00306 0.00064 0.00201 0.00000
80 4PZ 0.00097 -0.00194 -0.00040 -0.00102 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
82 5PY 0.00054 -0.00044 -0.00006 0.00064 0.00000
83 5PZ -0.00069 0.00091 0.00018 0.00040 0.00000
84 6D 0 0.00004 0.00002 0.00000 -0.00011 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
86 6D-1 0.00029 -0.00013 -0.00002 -0.00016 0.00000
87 6D+2 0.00016 -0.00017 -0.00003 -0.00023 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00032
89 5 H 1S 0.00322 -0.00911 -0.00190 -0.00853 0.00000
90 2S 0.00647 -0.02002 -0.00420 -0.01303 0.00000
91 3S 0.00239 -0.00691 -0.00143 -0.00324 0.00000
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
93 4PY -0.00050 0.00131 0.00027 0.00092 0.00000
94 4PZ -0.00006 0.00009 0.00002 -0.00022 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
96 5PY -0.00127 0.00365 0.00076 0.00152 0.00000
97 5PZ -0.00022 -0.00076 -0.00018 -0.00031 0.00000
98 6D 0 -0.00024 0.00047 0.00009 0.00019 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00033
100 6D-1 -0.00016 0.00045 0.00009 0.00022 0.00000
101 6D+2 -0.00024 0.00057 0.00012 0.00027 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00032
103 6 H 1S 0.00322 -0.00911 -0.00190 -0.00853 0.00000
104 2S 0.00647 -0.02002 -0.00420 -0.01303 0.00000
105 3S 0.00239 -0.00691 -0.00143 -0.00324 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00102
107 4PY 0.00050 -0.00131 -0.00027 -0.00092 0.00000
108 4PZ -0.00006 0.00009 0.00002 -0.00022 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00270
110 5PY 0.00127 -0.00365 -0.00076 -0.00152 0.00000
111 5PZ -0.00022 -0.00076 -0.00018 -0.00031 0.00000
112 6D 0 -0.00024 0.00047 0.00009 0.00019 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00033
114 6D-1 0.00016 -0.00045 -0.00009 -0.00022 0.00000
115 6D+2 -0.00024 0.00057 0.00012 0.00027 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00032
6 7 8 9 10
6 5PY 0.05734
7 5PZ 0.00000 0.06373
8 6PX 0.00000 0.00000 0.07694
9 6PY 0.07050 0.00000 0.00000 0.08674
10 6PZ 0.00000 0.07208 0.00000 0.00000 0.08205
11 7PX 0.00000 0.00000 0.06065 0.00000 0.00000
12 7PY 0.03405 0.00000 0.00000 0.04221 0.00000
13 7PZ 0.00000 0.02449 0.00000 0.00000 0.02813
14 8D 0 0.00000 -0.00448 0.00000 0.00000 -0.00488
15 8D+1 0.00000 0.00000 -0.00398 0.00000 0.00000
16 8D-1 0.00423 0.00000 0.00000 0.00531 0.00000
17 8D+2 0.00000 -0.00216 0.00000 0.00000 -0.00265
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00334 0.00000 0.00000 -0.00364
20 9D+1 0.00000 0.00000 -0.00761 0.00000 0.00000
21 9D-1 0.00672 0.00000 0.00000 0.00847 0.00000
22 9D+2 0.00000 -0.00302 0.00000 0.00000 -0.00373
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00149 0.00000 0.00000 0.00154
25 10F+1 0.00000 0.00000 0.00198 0.00000 0.00000
26 10F-1 0.00061 0.00000 0.00000 0.00072 0.00000
27 10F+2 0.00000 -0.00015 0.00000 0.00000 -0.00029
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00040 0.00000 0.00000
30 10F-3 -0.00068 0.00000 0.00000 -0.00085 0.00000
31 2 C 1S 0.00000 0.02118 0.00000 0.00000 0.02374
32 2S 0.00000 -0.05309 0.00000 0.00000 -0.05356
33 3S 0.00000 -0.01093 0.00000 0.00000 -0.01090
34 4S 0.00000 -0.02076 0.00000 0.00000 -0.02116
35 5PX 0.00000 0.00000 0.05650 0.00000 0.00000
36 5PY 0.00330 0.00000 0.00000 0.00199 0.00000
37 5PZ 0.00000 -0.04788 0.00000 0.00000 -0.05360
38 6PX 0.00000 0.00000 0.07694 0.00000 0.00000
39 6PY 0.00199 0.00000 0.00000 -0.00010 0.00000
40 6PZ 0.00000 -0.05360 0.00000 0.00000 -0.06048
41 7PX 0.00000 0.00000 0.06065 0.00000 0.00000
42 7PY -0.00781 0.00000 0.00000 -0.01085 0.00000
43 7PZ 0.00000 -0.02082 0.00000 0.00000 -0.02384
44 8D 0 0.00000 -0.00437 0.00000 0.00000 -0.00474
45 8D+1 0.00000 0.00000 0.00398 0.00000 0.00000
46 8D-1 0.00257 0.00000 0.00000 0.00332 0.00000
47 8D+2 0.00000 -0.00049 0.00000 0.00000 -0.00070
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00360 0.00000 0.00000 -0.00393
50 9D+1 0.00000 0.00000 0.00761 0.00000 0.00000
51 9D-1 0.00521 0.00000 0.00000 0.00666 0.00000
52 9D+2 0.00000 0.00018 0.00000 0.00000 0.00002
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00212 0.00000 0.00000 -0.00228
55 10F+1 0.00000 0.00000 0.00198 0.00000 0.00000
56 10F-1 0.00113 0.00000 0.00000 0.00137 0.00000
57 10F+2 0.00000 -0.00044 0.00000 0.00000 -0.00040
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 -0.00040 0.00000 0.00000
60 10F-3 0.00029 0.00000 0.00000 0.00039 0.00000
61 3 H 1S 0.03477 0.02186 0.00000 0.04290 0.02643
62 2S 0.05270 0.03441 0.00000 0.06497 0.04063
63 3S 0.02143 0.01217 0.00000 0.02659 0.01411
64 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
65 4PY -0.00215 -0.00229 0.00000 -0.00265 -0.00273
66 4PZ -0.00208 -0.00033 0.00000 -0.00255 -0.00045
67 5PX 0.00000 0.00000 0.00368 0.00000 0.00000
68 5PY -0.00157 -0.00346 0.00000 -0.00191 -0.00388
69 5PZ -0.00243 0.00024 0.00000 -0.00297 0.00034
70 6D 0 0.00019 -0.00051 0.00000 0.00022 -0.00058
71 6D+1 0.00000 0.00000 -0.00044 0.00000 0.00000
72 6D-1 0.00078 0.00038 0.00000 0.00095 0.00043
73 6D+2 -0.00034 -0.00059 0.00000 -0.00042 -0.00067
74 6D-2 0.00000 0.00000 -0.00044 0.00000 0.00000
75 4 H 1S -0.03477 0.02186 0.00000 -0.04290 0.02643
76 2S -0.05270 0.03441 0.00000 -0.06497 0.04063
77 3S -0.02143 0.01217 0.00000 -0.02659 0.01411
78 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
79 4PY -0.00215 0.00229 0.00000 -0.00265 0.00273
80 4PZ 0.00208 -0.00033 0.00000 0.00255 -0.00045
81 5PX 0.00000 0.00000 0.00368 0.00000 0.00000
82 5PY -0.00157 0.00346 0.00000 -0.00191 0.00388
83 5PZ 0.00243 0.00024 0.00000 0.00297 0.00034
84 6D 0 -0.00019 -0.00051 0.00000 -0.00022 -0.00058
85 6D+1 0.00000 0.00000 -0.00044 0.00000 0.00000
86 6D-1 0.00078 -0.00038 0.00000 0.00095 -0.00043
87 6D+2 0.00034 -0.00059 0.00000 0.00042 -0.00067
88 6D-2 0.00000 0.00000 0.00044 0.00000 0.00000
89 5 H 1S -0.00231 0.00625 0.00000 -0.00410 0.00823
90 2S -0.00198 0.01523 0.00000 -0.00435 0.01829
91 3S -0.00577 0.00804 0.00000 -0.00788 0.00929
92 4PX 0.00000 0.00000 0.00139 0.00000 0.00000
93 4PY 0.00005 -0.00088 0.00000 0.00013 -0.00108
94 4PZ 0.00030 -0.00027 0.00000 0.00029 -0.00025
95 5PX 0.00000 0.00000 0.00368 0.00000 0.00000
96 5PY -0.00088 -0.00242 0.00000 -0.00103 -0.00267
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93 4PY -0.00044 -0.00046 0.00000 -0.00002 -0.00001
94 4PZ -0.00023 0.00011 0.00000 -0.00001 0.00002
95 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
96 5PY 0.00011 -0.00023 0.00000 0.00000 -0.00006
97 5PZ -0.00083 -0.00010 0.00000 -0.00004 0.00005
98 6D 0 -0.00034 -0.00014 0.00000 -0.00002 0.00001
99 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
100 6D-1 0.00015 -0.00003 0.00000 0.00001 -0.00002
101 6D+2 -0.00012 -0.00010 0.00000 -0.00001 0.00000
102 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
103 6 H 1S -0.00370 -0.00366 0.00000 -0.00013 0.00004
104 2S -0.00232 -0.00424 0.00000 -0.00002 0.00004
105 3S -0.00424 -0.00333 0.00000 -0.00010 0.00017
106 4PX 0.00000 0.00000 0.00003 0.00000 0.00000
107 4PY -0.00002 -0.00010 0.00000 0.00000 0.00000
108 4PZ -0.00004 -0.00017 0.00000 0.00000 -0.00002
109 5PX 0.00000 0.00000 0.00007 0.00000 0.00000
110 5PY 0.00125 0.00052 0.00000 0.00006 -0.00001
111 5PZ 0.00030 -0.00005 0.00000 0.00001 -0.00003
112 6D 0 0.00014 0.00002 0.00000 0.00000 -0.00001
113 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
114 6D-1 0.00018 0.00003 0.00000 0.00001 -0.00001
115 6D+2 -0.00003 -0.00001 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
81 82 83 84 85
81 5PX 0.00018
82 5PY 0.00000 0.00025
83 5PZ 0.00000 -0.00007 0.00012
84 6D 0 0.00000 -0.00002 -0.00001 0.00001
85 6D+1 -0.00002 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 -0.00005 0.00003 0.00000 0.00000
87 6D+2 0.00000 -0.00004 0.00001 0.00000 0.00000
88 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
89 5 H 1S 0.00000 -0.00030 0.00056 -0.00019 0.00000
90 2S 0.00000 -0.00011 0.00083 -0.00034 0.00000
91 3S 0.00000 0.00023 0.00010 -0.00014 0.00000
92 4PX 0.00007 0.00000 0.00000 0.00000 -0.00001
93 4PY 0.00000 0.00000 -0.00004 0.00002 0.00000
94 4PZ 0.00000 -0.00006 0.00005 -0.00001 0.00000
95 5PX 0.00018 0.00000 0.00000 0.00000 -0.00002
96 5PY 0.00000 -0.00008 -0.00006 0.00003 0.00000
97 5PZ 0.00000 -0.00006 0.00006 -0.00001 0.00000
98 6D 0 0.00000 -0.00003 0.00001 0.00000 0.00000
99 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00001 -0.00002 0.00001 0.00000
101 6D+2 0.00000 -0.00001 -0.00001 0.00000 0.00000
102 6D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.00054 -0.00010 0.00012 0.00000
104 2S 0.00000 0.00125 -0.00030 0.00014 0.00000
105 3S 0.00000 0.00052 0.00005 0.00002 0.00000
106 4PX 0.00007 0.00000 0.00000 0.00000 -0.00001
107 4PY 0.00000 0.00006 -0.00001 0.00000 0.00000
108 4PZ 0.00000 0.00001 -0.00003 0.00001 0.00000
109 5PX 0.00018 0.00000 0.00000 0.00000 -0.00002
110 5PY 0.00000 0.00017 -0.00005 -0.00001 0.00000
111 5PZ 0.00000 0.00005 -0.00007 0.00002 0.00000
112 6D 0 0.00000 -0.00001 -0.00002 0.00000 0.00000
113 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00003 -0.00002 0.00000 0.00000
115 6D+2 0.00000 -0.00002 0.00000 0.00000 0.00000
116 6D-2 0.00002 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 6D-1 0.00001
87 6D+2 0.00001 0.00001
88 6D-2 0.00000 0.00000 0.00000
89 5 H 1S 0.00012 -0.00005 0.00000 0.03729
90 2S 0.00015 -0.00012 0.00000 0.05270 0.07620
91 3S -0.00003 -0.00010 0.00000 0.01907 0.02828
92 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
93 4PY -0.00001 0.00001 0.00000 -0.00276 -0.00390
94 4PZ 0.00002 0.00000 0.00000 0.00176 0.00248
95 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
96 5PY -0.00001 0.00001 0.00000 -0.00203 -0.00320
97 5PZ 0.00002 0.00001 0.00000 0.00115 0.00185
98 6D 0 0.00001 0.00000 0.00000 -0.00008 -0.00013
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 -0.00001 0.00000 0.00000 -0.00061 -0.00093
101 6D+2 0.00000 0.00000 0.00000 -0.00045 -0.00068
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00007 0.00002 0.00000 -0.00553 -0.01197
104 2S -0.00018 -0.00003 0.00000 -0.01197 -0.02154
105 3S -0.00003 -0.00001 0.00000 -0.00797 -0.01233
106 4PX 0.00000 0.00000 0.00001 0.00000 0.00000
107 4PY -0.00001 0.00000 0.00000 0.00013 -0.00007
108 4PZ -0.00001 0.00000 0.00000 -0.00073 -0.00131
109 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
110 5PY -0.00003 -0.00002 0.00000 0.00024 0.00045
111 5PZ -0.00002 0.00000 0.00000 -0.00170 -0.00250
112 6D 0 0.00000 0.00000 0.00000 -0.00027 -0.00043
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 -0.00001 0.00000 0.00000 -0.00030 -0.00046
115 6D+2 0.00000 0.00000 0.00000 -0.00003 -0.00005
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 3S 0.01144
92 4PX 0.00000 0.00003
93 4PY -0.00137 0.00000 0.00022
94 4PZ 0.00088 0.00000 -0.00012 0.00010
95 5PX 0.00000 0.00007 0.00000 0.00000 0.00018
96 5PY -0.00114 0.00000 0.00018 -0.00008 0.00000
97 5PZ 0.00074 0.00000 -0.00007 0.00008 0.00000
98 6D 0 -0.00006 0.00000 0.00001 0.00000 0.00000
99 6D+1 0.00000 0.00001 0.00000 0.00000 0.00002
100 6D-1 -0.00034 0.00000 0.00004 -0.00003 0.00000
101 6D+2 -0.00025 0.00000 0.00004 -0.00002 0.00000
102 6D-2 0.00000 -0.00001 0.00000 0.00000 -0.00002
103 6 H 1S -0.00797 0.00000 -0.00013 -0.00073 0.00000
104 2S -0.01233 0.00000 0.00007 -0.00131 0.00000
105 3S -0.00629 0.00000 0.00028 -0.00063 0.00000
106 4PX 0.00000 0.00003 0.00000 0.00000 0.00007
107 4PY -0.00028 0.00000 -0.00005 -0.00003 0.00000
108 4PZ -0.00063 0.00000 0.00003 -0.00005 0.00000
109 5PX 0.00000 0.00007 0.00000 0.00000 0.00018
110 5PY 0.00015 0.00000 -0.00006 -0.00004 0.00000
111 5PZ -0.00091 0.00000 0.00011 -0.00010 0.00000
112 6D 0 -0.00014 0.00000 0.00002 -0.00001 0.00000
113 6D+1 0.00000 0.00001 0.00000 0.00000 0.00002
114 6D-1 -0.00019 0.00000 0.00001 -0.00003 0.00000
115 6D+2 0.00001 0.00000 0.00001 0.00001 0.00000
116 6D-2 0.00000 0.00001 0.00000 0.00000 0.00002
96 97 98 99 100
96 5PY 0.00025
97 5PZ -0.00007 0.00012
98 6D 0 0.00002 0.00001 0.00001
99 6D+1 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00005 -0.00003 0.00000 0.00000 0.00001
101 6D+2 0.00004 -0.00001 0.00000 0.00000 0.00001
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00024 -0.00170 -0.00027 0.00000 0.00030
104 2S -0.00045 -0.00250 -0.00043 0.00000 0.00046
105 3S -0.00015 -0.00091 -0.00014 0.00000 0.00019
106 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
107 4PY -0.00006 -0.00011 -0.00002 0.00000 0.00001
108 4PZ 0.00004 -0.00010 -0.00001 0.00000 0.00003
109 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
110 5PY -0.00014 -0.00008 -0.00004 0.00000 0.00000
111 5PZ 0.00008 -0.00010 -0.00001 0.00000 0.00004
112 6D 0 0.00004 -0.00001 0.00000 0.00000 0.00001
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 -0.00004 -0.00001 0.00000 0.00001
115 6D+2 0.00002 0.00002 0.00001 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 6D+2 0.00001
102 6D-2 0.00000 0.00000
103 6 H 1S -0.00003 0.00000 0.03729
104 2S -0.00005 0.00000 0.05270 0.07620
105 3S 0.00001 0.00000 0.01907 0.02828 0.01144
106 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
107 4PY -0.00001 0.00000 0.00276 0.00390 0.00137
108 4PZ 0.00001 0.00000 0.00176 0.00248 0.00088
109 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
110 5PY -0.00002 0.00000 0.00203 0.00320 0.00114
111 5PZ 0.00002 0.00000 0.00115 0.00185 0.00074
112 6D 0 0.00001 0.00000 -0.00008 -0.00013 -0.00006
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00061 0.00093 0.00034
115 6D+2 0.00000 0.00000 -0.00045 -0.00068 -0.00025
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 4PX 0.00003
107 4PY 0.00000 0.00022
108 4PZ 0.00000 0.00012 0.00010
109 5PX 0.00007 0.00000 0.00000 0.00018
110 5PY 0.00000 0.00018 0.00008 0.00000 0.00025
111 5PZ 0.00000 0.00007 0.00008 0.00000 0.00007
112 6D 0 0.00000 -0.00001 0.00000 0.00000 -0.00002
113 6D+1 0.00001 0.00000 0.00000 0.00002 0.00000
114 6D-1 0.00000 0.00004 0.00003 0.00000 0.00005
115 6D+2 0.00000 -0.00004 -0.00002 0.00000 -0.00004
116 6D-2 0.00001 0.00000 0.00000 0.00002 0.00000
111 112 113 114 115
111 5PZ 0.00012
112 6D 0 0.00001 0.00001
113 6D+1 0.00000 0.00000 0.00000
114 6D-1 0.00003 0.00000 0.00000 0.00001
115 6D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116
116 6D-2 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.98241
2 2S -0.01818 0.39474
3 3S 0.02445 0.06255 0.02062
4 4S -0.01018 0.15930 0.02161 0.10271
5 5PX 0.00000 0.00000 0.00000 0.00000 0.08298
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06911
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.01977
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.00160 -0.00003 0.00010 0.00000
32 2S -0.00160 0.03066 0.00324 -0.00640 0.00000
33 3S -0.00003 0.00324 0.00021 -0.00085 0.00000
34 4S 0.00010 -0.00640 -0.00085 -0.02329 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00133
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00022 0.01687 0.00168 0.00423 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01080
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00455 0.05039 0.00765 0.01457 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00987
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00120 0.01240 0.00165 0.00338 0.00000
44 8D 0 -0.00010 0.00145 0.00029 0.00012 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00037
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00091 0.00275 0.00057 0.00026 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00272
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00022 0.00041 0.00017 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00059
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00031 0.01873 0.00172 0.01262 0.00000
62 2S -0.00230 0.03888 0.00508 0.03123 0.00000
63 3S -0.00046 0.00650 0.00081 0.00838 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
65 4PY -0.00006 0.00115 0.00020 0.00035 0.00000
66 4PZ -0.00002 0.00045 0.00008 0.00011 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
68 5PY 0.00015 -0.00041 -0.00005 0.00037 0.00000
69 5PZ 0.00012 -0.00053 -0.00009 -0.00015 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
72 6D-1 -0.00004 0.00003 0.00001 0.00001 0.00000
73 6D+2 -0.00002 0.00003 0.00001 0.00001 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00010
75 4 H 1S -0.00031 0.01873 0.00172 0.01262 0.00000
76 2S -0.00230 0.03888 0.00508 0.03123 0.00000
77 3S -0.00046 0.00650 0.00081 0.00838 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00011
79 4PY -0.00006 0.00115 0.00020 0.00035 0.00000
80 4PZ -0.00002 0.00045 0.00008 0.00011 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00095
82 5PY 0.00015 -0.00041 -0.00005 0.00037 0.00000
83 5PZ 0.00012 -0.00053 -0.00009 -0.00015 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
86 6D-1 -0.00004 0.00003 0.00001 0.00001 0.00000
87 6D+2 -0.00002 0.00003 0.00001 0.00001 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00010
89 5 H 1S 0.00000 -0.00016 0.00000 -0.00115 0.00000
90 2S 0.00003 -0.00273 -0.00015 -0.00512 0.00000
91 3S 0.00012 -0.00300 -0.00031 -0.00258 0.00000
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00000
94 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
96 5PY 0.00001 -0.00041 -0.00003 -0.00028 0.00000
97 5PZ 0.00000 -0.00017 -0.00001 -0.00012 0.00000
98 6D 0 0.00000 0.00002 0.00000 0.00001 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 -0.00002 0.00000 -0.00001 0.00000
101 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 -0.00016 0.00000 -0.00115 0.00000
104 2S 0.00003 -0.00273 -0.00015 -0.00512 0.00000
105 3S 0.00012 -0.00300 -0.00031 -0.00258 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 -0.00002 0.00000 -0.00004 0.00000
108 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
110 5PY 0.00001 -0.00041 -0.00003 -0.00028 0.00000
111 5PZ 0.00000 -0.00017 -0.00001 -0.00012 0.00000
112 6D 0 0.00000 0.00002 0.00000 0.00001 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 -0.00002 0.00000 -0.00001 0.00000
115 6D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.11469
7 5PZ 0.00000 0.12746
8 6PX 0.00000 0.00000 0.15389
9 6PY 0.08623 0.00000 0.00000 0.17349
10 6PZ 0.00000 0.08817 0.00000 0.00000 0.16409
11 7PX 0.00000 0.00000 0.08181 0.00000 0.00000
12 7PY 0.01511 0.00000 0.00000 0.05694 0.00000
13 7PZ 0.00000 0.01087 0.00000 0.00000 0.03795
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.00022 0.00000 0.00000 -0.00455
32 2S 0.00000 0.01687 0.00000 0.00000 0.05039
33 3S 0.00000 0.00168 0.00000 0.00000 0.00765
34 4S 0.00000 0.00423 0.00000 0.00000 0.01457
35 5PX 0.00000 0.00000 0.01080 0.00000 0.00000
36 5PY 0.00011 0.00000 0.00000 0.00038 0.00000
37 5PZ 0.00000 0.01033 0.00000 0.00000 0.02769
38 6PX 0.00000 0.00000 0.04618 0.00000 0.00000
39 6PY 0.00038 0.00000 0.00000 -0.00006 0.00000
40 6PZ 0.00000 0.02769 0.00000 0.00000 0.05108
41 7PX 0.00000 0.00000 0.04590 0.00000 0.00000
42 7PY -0.00173 0.00000 0.00000 -0.00821 0.00000
43 7PZ 0.00000 0.00179 0.00000 0.00000 0.00281
44 8D 0 0.00000 0.00171 0.00000 0.00000 0.00141
45 8D+1 0.00000 0.00000 0.00130 0.00000 0.00000
46 8D-1 0.00033 0.00000 0.00000 0.00109 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00122 0.00000 0.00000 0.00043
50 9D+1 0.00000 0.00000 0.00780 0.00000 0.00000
51 9D-1 0.00254 0.00000 0.00000 0.00683 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00107 0.00000 0.00000 0.00009
55 10F+1 0.00000 0.00000 0.00094 0.00000 0.00000
56 10F-1 0.00046 0.00000 0.00000 0.00065 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00835 0.00327 0.00000 0.03107 0.01194
62 2S 0.01910 0.00778 0.00000 0.06106 0.02381
63 3S 0.00300 0.00106 0.00000 0.01273 0.00421
64 4PX 0.00000 0.00000 0.00048 0.00000 0.00000
65 4PY 0.00071 0.00063 0.00000 0.00075 0.00106
66 4PZ 0.00057 0.00002 0.00000 0.00100 -0.00004
67 5PX 0.00000 0.00000 0.00327 0.00000 0.00000
68 5PY 0.00045 0.00137 0.00000 0.00028 0.00251
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108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 6D-1 0.00003
87 6D+2 0.00000 0.00002
88 6D-2 0.00000 0.00000 0.00001
89 5 H 1S 0.00000 0.00000 0.00000 0.07458
90 2S 0.00000 0.00000 0.00000 0.07444 0.15240
91 3S 0.00000 0.00000 0.00000 0.01425 0.04461
92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
96 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00074
104 2S 0.00000 0.00000 0.00000 -0.00074 -0.00598
105 3S 0.00000 0.00000 0.00000 -0.00188 -0.00755
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00000 0.00000 0.00000 0.00003 0.00020
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00003
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 3S 0.02287
92 4PX 0.00000 0.00005
93 4PY 0.00000 0.00000 0.00043
94 4PZ 0.00000 0.00000 0.00000 0.00019
95 5PX 0.00000 0.00008 0.00000 0.00000 0.00035
96 5PY 0.00000 0.00000 0.00022 0.00000 0.00000
97 5PZ 0.00000 0.00000 0.00000 0.00010 0.00000
98 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
99 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S -0.00188 0.00000 0.00000 0.00000 0.00000
104 2S -0.00755 0.00000 -0.00001 0.00000 0.00000
105 3S -0.00675 0.00000 -0.00003 0.00000 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
110 5PY 0.00008 0.00000 0.00001 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 5PY 0.00049
97 5PZ 0.00000 0.00024
98 6D 0 0.00000 0.00000 0.00001
99 6D+1 0.00000 0.00000 0.00000 0.00001
100 6D-1 0.00000 0.00000 0.00000 0.00000 0.00003
101 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
102 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
103 6 H 1S 0.00003 0.00000 0.00000 0.00000 0.00000
104 2S 0.00020 0.00000 0.00003 0.00000 0.00000
105 3S 0.00008 0.00000 0.00000 0.00000 0.00000
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00010 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 6D+2 0.00002
102 6D-2 0.00000 0.00001
103 6 H 1S 0.00000 0.00000 0.07458
104 2S 0.00000 0.00000 0.07444 0.15240
105 3S 0.00000 0.00000 0.01425 0.04461 0.02287
106 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
109 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
110 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
111 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109 110
106 4PX 0.00005
107 4PY 0.00000 0.00043
108 4PZ 0.00000 0.00000 0.00019
109 5PX 0.00008 0.00000 0.00000 0.00035
110 5PY 0.00000 0.00022 0.00000 0.00000 0.00049
111 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
112 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
113 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
114 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114 115
111 5PZ 0.00024
112 6D 0 0.00000 0.00001
113 6D+1 0.00000 0.00000 0.00001
114 6D-1 0.00000 0.00000 0.00000 0.00003
115 6D+2 0.00000 0.00000 0.00000 0.00000 0.00002
116 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
116
116 6D-2 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96417 0.98209 0.98209 0.00000
2 2S 0.82529 0.41264 0.41264 0.00000
3 3S 0.15831 0.07915 0.07915 0.00000
4 4S 0.35279 0.17640 0.17640 0.00000
5 5PX 0.20007 0.10003 0.10003 0.00000
6 5PY 0.28485 0.14242 0.14242 0.00000
7 5PZ 0.31920 0.15960 0.15960 0.00000
8 6PX 0.42661 0.21330 0.21330 0.00000
9 6PY 0.53173 0.26586 0.26586 0.00000
10 6PZ 0.51175 0.25588 0.25588 0.00000
11 7PX 0.33103 0.16551 0.16551 0.00000
12 7PY 0.19326 0.09663 0.09663 0.00000
13 7PZ 0.09110 0.04555 0.04555 0.00000
14 8D 0 0.00599 0.00299 0.00299 0.00000
15 8D+1 0.00316 0.00158 0.00158 0.00000
16 8D-1 0.00768 0.00384 0.00384 0.00000
17 8D+2 0.00271 0.00135 0.00135 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00313 0.00156 0.00156 0.00000
20 9D+1 0.01696 0.00848 0.00848 0.00000
21 9D-1 0.03592 0.01796 0.01796 0.00000
22 9D+2 0.00768 0.00384 0.00384 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00178 0.00089 0.00089 0.00000
25 10F+1 0.00194 0.00097 0.00097 0.00000
26 10F-1 0.00151 0.00075 0.00075 0.00000
27 10F+2 0.00096 0.00048 0.00048 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00003 0.00002 0.00002 0.00000
30 10F-3 0.00048 0.00024 0.00024 0.00000
31 2 C 1S 1.96417 0.98209 0.98209 0.00000
32 2S 0.82529 0.41264 0.41264 0.00000
33 3S 0.15831 0.07915 0.07915 0.00000
34 4S 0.35279 0.17640 0.17640 0.00000
35 5PX 0.20007 0.10003 0.10003 0.00000
36 5PY 0.28485 0.14242 0.14242 0.00000
37 5PZ 0.31920 0.15960 0.15960 0.00000
38 6PX 0.42661 0.21330 0.21330 0.00000
39 6PY 0.53173 0.26586 0.26586 0.00000
40 6PZ 0.51175 0.25588 0.25588 0.00000
41 7PX 0.33103 0.16551 0.16551 0.00000
42 7PY 0.19326 0.09663 0.09663 0.00000
43 7PZ 0.09110 0.04555 0.04555 0.00000
44 8D 0 0.00599 0.00299 0.00299 0.00000
45 8D+1 0.00316 0.00158 0.00158 0.00000
46 8D-1 0.00768 0.00384 0.00384 0.00000
47 8D+2 0.00271 0.00135 0.00135 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00313 0.00156 0.00156 0.00000
50 9D+1 0.01696 0.00848 0.00848 0.00000
51 9D-1 0.03592 0.01796 0.01796 0.00000
52 9D+2 0.00768 0.00384 0.00384 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00178 0.00089 0.00089 0.00000
55 10F+1 0.00194 0.00097 0.00097 0.00000
56 10F-1 0.00151 0.00075 0.00075 0.00000
57 10F+2 0.00096 0.00048 0.00048 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00003 0.00002 0.00002 0.00000
60 10F-3 0.00048 0.00024 0.00024 0.00000
61 3 H 1S 0.26618 0.13309 0.13309 0.00000
62 2S 0.46807 0.23404 0.23404 0.00000
63 3S 0.09897 0.04949 0.04949 0.00000
64 4PX 0.00106 0.00053 0.00053 0.00000
65 4PY 0.00541 0.00270 0.00270 0.00000
66 4PZ 0.00257 0.00129 0.00129 0.00000
67 5PX 0.00843 0.00421 0.00421 0.00000
68 5PY 0.00384 0.00192 0.00192 0.00000
69 5PZ 0.00333 0.00166 0.00166 0.00000
70 6D 0 0.00055 0.00027 0.00027 0.00000
71 6D+1 0.00027 0.00013 0.00013 0.00000
72 6D-1 0.00051 0.00025 0.00025 0.00000
73 6D+2 0.00043 0.00021 0.00021 0.00000
74 6D-2 0.00035 0.00017 0.00017 0.00000
75 4 H 1S 0.26618 0.13309 0.13309 0.00000
76 2S 0.46807 0.23404 0.23404 0.00000
77 3S 0.09897 0.04949 0.04949 0.00000
78 4PX 0.00106 0.00053 0.00053 0.00000
79 4PY 0.00541 0.00270 0.00270 0.00000
80 4PZ 0.00257 0.00129 0.00129 0.00000
81 5PX 0.00843 0.00421 0.00421 0.00000
82 5PY 0.00384 0.00192 0.00192 0.00000
83 5PZ 0.00333 0.00166 0.00166 0.00000
84 6D 0 0.00055 0.00027 0.00027 0.00000
85 6D+1 0.00027 0.00013 0.00013 0.00000
86 6D-1 0.00051 0.00025 0.00025 0.00000
87 6D+2 0.00043 0.00021 0.00021 0.00000
88 6D-2 0.00035 0.00017 0.00017 0.00000
89 5 H 1S 0.26618 0.13309 0.13309 0.00000
90 2S 0.46807 0.23404 0.23404 0.00000
91 3S 0.09897 0.04949 0.04949 0.00000
92 4PX 0.00106 0.00053 0.00053 0.00000
93 4PY 0.00541 0.00270 0.00270 0.00000
94 4PZ 0.00257 0.00129 0.00129 0.00000
95 5PX 0.00843 0.00421 0.00421 0.00000
96 5PY 0.00384 0.00192 0.00192 0.00000
97 5PZ 0.00333 0.00166 0.00166 0.00000
98 6D 0 0.00055 0.00027 0.00027 0.00000
99 6D+1 0.00027 0.00013 0.00013 0.00000
100 6D-1 0.00051 0.00025 0.00025 0.00000
101 6D+2 0.00043 0.00021 0.00021 0.00000
102 6D-2 0.00035 0.00017 0.00017 0.00000
103 6 H 1S 0.26618 0.13309 0.13309 0.00000
104 2S 0.46807 0.23404 0.23404 0.00000
105 3S 0.09897 0.04949 0.04949 0.00000
106 4PX 0.00106 0.00053 0.00053 0.00000
107 4PY 0.00541 0.00270 0.00270 0.00000
108 4PZ 0.00257 0.00129 0.00129 0.00000
109 5PX 0.00843 0.00421 0.00421 0.00000
110 5PY 0.00384 0.00192 0.00192 0.00000
111 5PZ 0.00333 0.00166 0.00166 0.00000
112 6D 0 0.00055 0.00027 0.00027 0.00000
113 6D+1 0.00027 0.00013 0.00013 0.00000
114 6D-1 0.00051 0.00025 0.00025 0.00000
115 6D+2 0.00043 0.00021 0.00021 0.00000
116 6D-2 0.00035 0.00017 0.00017 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.900130 0.632674 0.419373 0.419373 -0.045739 -0.045739
2 C 0.632674 4.900130 -0.045739 -0.045739 0.419373 0.419373
3 H 0.419373 -0.045739 0.519077 -0.032308 -0.005384 0.004944
4 H 0.419373 -0.045739 -0.032308 0.519077 0.004944 -0.005384
5 H -0.045739 0.419373 -0.005384 0.004944 0.519077 -0.032308
6 H -0.045739 0.419373 0.004944 -0.005384 -0.032308 0.519077
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.280074 0.000000
2 C -0.280074 0.000000
3 H 0.140037 0.000000
4 H 0.140037 0.000000
5 H 0.140037 0.000000
6 H 0.140037 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
2 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 82.8839
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= -15.8636 YY= -12.3958 ZZ= -12.0791
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.4174 YY= 1.0504 ZZ= 1.3671
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -19.2036 YYYY= -26.7375 ZZZZ= -67.6840 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.4219 XXZZ= -15.4343 YYZZ= -13.0152
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.340560446093D+01 E-N=-2.480809605109D+02 KE= 7.792806563563D+01
Symmetry AG KE= 3.755972627120D+01
Symmetry B1G KE= 1.397277886752D-32
Symmetry B2G KE=-2.474060064996D-20
Symmetry B3G KE= 2.086195289980D+00
Symmetry AU KE= 1.977140048849D-21
Symmetry B1U KE= 3.450840561144D+01
Symmetry B2U KE= 1.852946111840D+00
Symmetry B3U KE= 1.920792351165D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (AG)--O -11.229869 16.007047
2 (B1U)--O -11.228104 16.026710
3 (AG)--O -1.033416 1.495223
4 (B1U)--O -0.791061 1.227493
5 (B2U)--O -0.640099 0.926473
6 (AG)--O -0.589227 1.277593
7 (B3G)--O -0.503315 1.043098
8 (B3U)--O -0.377864 0.960396
9 (B2G)--V 0.152942 0.887587
10 (AG)--V 0.159105 0.414705
11 (B1U)--V 0.186425 0.460151
12 (B2U)--V 0.190759 0.427381
13 (B3G)--V 0.241522 0.410931
14 (B1U)--V 0.369128 0.524460
15 (AG)--V 0.374650 0.591488
16 (B2U)--V 0.438248 0.781234
17 (B3U)--V 0.445984 0.923982
18 (AG)--V 0.486629 0.859258
19 (B2G)--V 0.566039 1.364810
20 (B1U)--V 0.590030 1.034855
21 (B2U)--V 0.593088 1.221931
22 (AG)--V 0.636015 1.486371
23 (B1U)--V 0.637277 1.460724
24 (B1G)--V 0.679073 0.949001
25 (B3G)--V 0.694787 1.339372
26 (B1U)--V 0.797622 1.909964
27 (AU)--V 0.829442 1.058148
28 (B3G)--V 0.846996 1.285560
29 (B3U)--V 0.874954 1.164762
30 (AG)--V 0.987007 1.266773
31 (B3G)--V 1.086704 1.309472
32 (B2U)--V 1.103895 1.388691
33 (B2G)--V 1.180779 1.477211
34 (AG)--V 1.211238 1.516498
35 (B1G)--V 1.216400 1.368749
36 (B3U)--V 1.235178 1.494236
37 (B1U)--V 1.295074 1.910896
38 (B2U)--V 1.318814 1.728845
39 (B2G)--V 1.380598 1.662514
40 (B2U)--V 1.472597 2.001984
41 (B1U)--V 1.482776 2.404744
42 (AG)--V 1.550715 1.920176
43 (B3G)--V 1.583303 2.471008
44 (AU)--V 1.610241 1.811457
45 (B1U)--V 1.611747 1.949984
46 (B1U)--V 1.805567 3.321863
47 (AG)--V 1.820752 3.160955
48 (B3G)--V 1.889928 2.184050
49 (AG)--V 2.321018 3.687650
50 (B3U)--V 2.365613 5.006797
51 (B2G)--V 2.552346 5.028196
52 (AG)--V 2.556725 3.647119
53 (B2U)--V 2.612396 3.582555
54 (B1U)--V 2.639314 4.131126
55 (B2U)--V 2.720093 4.521668
56 (B3U)--V 2.739479 3.577491
57 (B3G)--V 2.896745 3.705926
58 (B1G)--V 2.945372 3.673299
59 (B3G)--V 3.078708 4.624358
60 (B2U)--V 3.093884 3.946146
61 (B3U)--V 3.096118 3.739261
62 (B1G)--V 3.107683 3.810891
63 (AG)--V 3.119017 4.293899
64 (AU)--V 3.141557 3.766561
65 (AG)--V 3.164225 4.099196
66 (B2G)--V 3.199505 3.859353
67 (B1U)--V 3.232456 4.509805
68 (B2U)--V 3.352542 3.972020
69 (B3G)--V 3.405069 4.690485
70 (B1U)--V 3.406473 4.652118
71 (B2G)--V 3.422065 4.155909
72 (B1U)--V 3.487543 4.375581
73 (B3U)--V 3.493899 4.075763
74 (AU)--V 3.527954 4.125165
75 (AG)--V 3.580529 4.422964
76 (B1G)--V 3.610045 3.894204
77 (B2U)--V 3.723881 4.885085
78 (B3G)--V 3.782685 4.440697
79 (AU)--V 3.916170 4.535612
80 (B1U)--V 3.929939 4.701510
81 (AG)--V 3.940136 4.482483
82 (B2G)--V 4.014170 4.456667
83 (B2U)--V 4.016846 4.381178
84 (B3G)--V 4.053857 4.780842
85 (B3U)--V 4.132043 4.654533
86 (B1G)--V 4.186635 4.649378
87 (B3G)--V 4.220365 4.706642
88 (AG)--V 4.227088 5.043422
89 (B1U)--V 4.280223 4.829504
90 (B3U)--V 4.325347 4.775589
91 (B2G)--V 4.355643 4.817346
92 (B1U)--V 4.389793 4.986346
93 (B2U)--V 4.446619 4.856237
94 (AU)--V 4.546559 4.976894
95 (AG)--V 4.672942 6.697823
96 (B1U)--V 4.860083 7.365750
97 (B2G)--V 4.875061 5.663547
98 (B3U)--V 4.909592 5.396123
99 (B3G)--V 4.945994 5.533465
100 (AG)--V 5.007656 6.131662
101 (B2U)--V 5.103721 6.256169
102 (AG)--V 5.208020 7.688623
103 (B1G)--V 5.212574 5.895877
104 (B3G)--V 5.356407 6.492491
105 (B2G)--V 5.379552 5.965804
106 (B1U)--V 5.433731 6.085204
107 (AU)--V 5.521257 6.111207
108 (B2U)--V 5.533578 6.369011
109 (AG)--V 5.647135 6.585480
110 (B1U)--V 5.760405 6.833730
111 (B3G)--V 6.268490 7.210941
112 (B2U)--V 6.345525 7.368058
113 (B1U)--V 6.391841 8.070964
114 (B3G)--V 6.822742 7.637708
115 (AG)--V 11.728144 26.709696
116 (B1U)--V 14.791571 34.076094
Total kinetic energy from orbitals= 7.792806563563D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 14:36:27 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C2H4\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\C\C,1,1.32718886\H,1,1.
08577456,2,121.95017938\H,1,1.08577456,2,121.95017938,3,180.,0\H,2,1.0
8577456,1,121.95017938,3,0.,0\H,2,1.08577456,1,121.95017938,3,180.,0\\
Version=ES64L-G09RevD.01\State=1-AG\HF=-78.0637982\MP2=-78.3991491\MP3
=-78.4214147\PUHF=-78.0637982\PMP2-0=-78.3991491\MP4SDQ=-78.4235727\CC
SD=-78.4237103\CCSD(T)=-78.4386518\RMSD=3.508e-09\PG=D02H [C2"(C1.C1),
SG(H4)]\\@
THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE
BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND
BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS.
POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS.
ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER,
AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING,
THROW AWAY THE COOT AND EAT THE BRICK.
Job cpu time: 0 days 0 hours 14 minutes 8.1 seconds.
File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 14:36:27 2019.
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