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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=pyrazine_MP5.inp
Output=pyrazine_MP5.out
Initial command:
MP5
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145420/Gau-20047.inp" -scrdir="/mnt/beegfs/tmpdir/1145420/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 20048.
MP5 and CCSD(T)
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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
MP5
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5-Nov-2020
MP5 and CCSD(T)
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******************************************
%nproc=8
Will use up to 8 processors via shared memory.
MP5
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%mem=120gb
MP5 and CCSD(T)
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-------------------------------
#p MP5/cc-pvdz pop=full unit=au
-------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
MP5
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Leave Link 1 at Thu Nov 5 15:56:45 2020, MaxMem= 16106127360 cpu: 0.4
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--------
pyrazine
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.13189 1.31511
C 0. -2.13189 1.31511
C 0. 2.13189 -1.31511
C 0. -2.13189 -1.31511
N 0. 0. 2.6662
N 0. 0. -2.6662
H 0. 3.88751 2.35234
H 0. -3.88751 2.35234
H 0. 3.88751 -2.35234
H 0. -3.88751 -2.35234
NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
MP5
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Leave Link 101 at Thu Nov 5 15:56:45 2020, MaxMem= 16106127360 cpu: 0.4
MP5 and CCSD(T)
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(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 1.128146 0.695926
2 6 0 0.000000 -1.128146 0.695926
3 6 0 0.000000 1.128146 -0.695926
4 6 0 0.000000 -1.128146 -0.695926
5 7 0 0.000000 0.000000 1.410893
6 7 0 0.000000 0.000000 -1.410893
7 1 0 0.000000 2.057184 1.244806
8 1 0 0.000000 -2.057184 1.244806
9 1 0 0.000000 2.057184 -1.244806
10 1 0 0.000000 -2.057184 -1.244806
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.256292 0.000000
3 C 1.391851 2.651057 0.000000
4 C 2.651057 1.391851 2.256292 0.000000
5 N 1.335624 1.335624 2.389853 2.389853 0.000000
6 N 2.389853 2.389853 1.335624 1.335624 2.821786
7 H 1.079065 3.232274 2.151639 3.729982 2.063878
8 H 3.232274 1.079065 3.729982 2.151639 2.063878
9 H 2.151639 3.729982 1.079065 3.232274 3.359277
10 H 3.729982 2.151639 3.232274 1.079065 3.359277
6 7 8 9 10
6 N 0.000000
7 H 3.359277 0.000000
8 H 3.359277 4.114368 0.000000
9 H 2.063878 2.489612 4.808970 0.000000
10 H 2.063878 4.808970 2.489612 4.114368 0.000000
Stoichiometry C4H4N2
Framework group D2H[C2"(N.N),SG(C4H4)]
Deg. of freedom 5
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 1.128146 0.695926
2 6 0 0.000000 -1.128146 0.695926
3 6 0 0.000000 1.128146 -0.695926
4 6 0 0.000000 -1.128146 -0.695926
5 7 0 0.000000 0.000000 1.410893
6 7 0 0.000000 0.000000 -1.410893
7 1 0 0.000000 2.057184 1.244806
8 1 0 0.000000 -2.057184 1.244806
9 1 0 0.000000 2.057184 -1.244806
10 1 0 0.000000 -2.057184 -1.244806
---------------------------------------------------------------------
Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095
MP5
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Leave Link 202 at Thu Nov 5 15:56:45 2020, MaxMem= 16106127360 cpu: 0.1
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 152 were deleted.
There are 23 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 18 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 23 symmetry adapted cartesian basis functions of B1U symmetry.
There are 18 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 21 symmetry adapted basis functions of AG symmetry.
There are 6 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 17 symmetry adapted basis functions of B3G symmetry.
There are 6 symmetry adapted basis functions of AU symmetry.
There are 21 symmetry adapted basis functions of B1U symmetry.
There are 17 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 209.0820443772 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= 10 NActive= 10 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
MP5
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Leave Link 301 at Thu Nov 5 15:56:46 2020, MaxMem= 16106127360 cpu: 0.3
MP5 and CCSD(T)
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(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= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8
MP5
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Leave Link 302 at Thu Nov 5 15:56:46 2020, MaxMem= 16106127360 cpu: 1.3
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
MP5
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Leave Link 303 at Thu Nov 5 15:56:47 2020, MaxMem= 16106127360 cpu: 0.2
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -262.928285299370
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G)
(B2G) (B1U) (B1G) (AG)
Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U)
(B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U)
(AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U)
(B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U)
(B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U)
(B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G)
(B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U)
(B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U)
Beta Orbitals:
Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G)
(B2G) (B1U) (B1G) (AG)
Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U)
(B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U)
(AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U)
(B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U)
(B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U)
(B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G)
(B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U)
(B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U)
The electronic state of the initial guess is 1-AG.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
MP5
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Leave Link 401 at Thu Nov 5 15:56:47 2020, MaxMem= 16106127360 cpu: 1.6
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF 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=16939106.
MP5
2020-11-06 00:00:20 +01:00
IVT= 57238 IEndB= 57238 NGot= 16106127360 MDV= 16102138471
LenX= 16102138471 LenY= 16102125930
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.559695828846
DIIS: error= 4.43D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.559695828846 IErMin= 1 ErrMin= 4.43D-02
ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-01 BMatP= 7.50D-01
IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.461 Goal= None Shift= 0.000
Gap= 0.461 Goal= None Shift= 0.000
GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01
Cycle 2 Pass 1 IDiag 1:
MP5
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E= -262.692712731568 Delta-E= -0.133016902722 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 9.52D-03 at cycle 2 NSaved= 2.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 2 IEnMin= 2 EnMin= -262.692712731568 IErMin= 2 ErrMin= 9.52D-03
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 7.50D-01
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02
Coeff-Com: 0.914D-01 0.909D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.827D-01 0.917D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02
Cycle 3 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.702098882006 Delta-E= -0.009386150438 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 3.37D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.702098882006 IErMin= 3 ErrMin= 3.37D-03
ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 4.36D-02
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02
Coeff-Com: -0.202D-01 0.165D+00 0.855D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.195D-01 0.159D+00 0.860D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03
Cycle 4 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.702973390239 Delta-E= -0.000874508233 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 8.22D-04 at cycle 4 NSaved= 4.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 4 IEnMin= 4 EnMin= -262.702973390239 IErMin= 4 ErrMin= 8.22D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 3.36D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03
Cycle 5 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.703005808072 Delta-E= -0.000032417833 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 2.87D-04 at cycle 5 NSaved= 5.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 5 IEnMin= 5 EnMin= -262.703005808072 IErMin= 5 ErrMin= 2.87D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 8.95D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03
Cycle 6 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.703010021740 Delta-E= -0.000004213668 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.11D-04 at cycle 6 NSaved= 6.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 6 IEnMin= 6 EnMin= -262.703010021740 IErMin= 6 ErrMin= 1.11D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.47D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04
Cycle 7 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.703010818905 Delta-E= -0.000000797165 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 2.84D-05 at cycle 7 NSaved= 7.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 7 IEnMin= 7 EnMin= -262.703010818905 IErMin= 7 ErrMin= 2.84D-05
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.56D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
Coeff-Com: 0.170D+01
Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
Coeff: 0.170D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04
Cycle 8 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.703010942567 Delta-E= -0.000000123662 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 3.14D-06 at cycle 8 NSaved= 8.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 8 IEnMin= 8 EnMin= -262.703010942567 IErMin= 8 ErrMin= 3.14D-06
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.52D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
Coeff-Com: -0.509D+00 0.134D+01
Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
Coeff: -0.509D+00 0.134D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05
Cycle 9 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.703010944500 Delta-E= -0.000000001933 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 6.21D-07 at cycle 9 NSaved= 9.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 9 IEnMin= 9 EnMin= -262.703010944500 IErMin= 9 ErrMin= 6.21D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.75D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
Coeff-Com: 0.539D-01-0.271D+00 0.123D+01
Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
Coeff: 0.539D-01-0.271D+00 0.123D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06
Cycle 10 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.703010944536 Delta-E= -0.000000000037 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 8.48D-08 at cycle 10 NSaved= 10.
MP5
2020-11-06 00:00:20 +01:00
NSaved=10 IEnMin=10 EnMin= -262.703010944536 IErMin=10 ErrMin= 8.48D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 5.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-3.66D-11 OVMax= 4.77D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Cycle 11 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -262.703010944530 Delta-E= 0.000000000006 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 8.18D-09 at cycle 11 NSaved= 11.
MP5
2020-11-06 00:00:20 +01:00
NSaved=11 IEnMin=10 EnMin= -262.703010944536 IErMin=11 ErrMin= 8.18D-09
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.51D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 6.03D-12 OVMax= 6.66D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
SCF Done: E(UHF) = -262.703010945 A.U. after 11 cycles
NFock= 11 Conv=0.31D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
MP5
2020-11-06 00:00:20 +01:00
Leave Link 502 at Thu Nov 5 15:56:48 2020, MaxMem= 16106127360 cpu: 5.9
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.12D-04
Largest core mixing into a valence orbital is 5.55D-05
Largest valence mixing into a core orbital is 1.12D-04
Largest core mixing into a valence orbital is 5.55D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
MP5
2020-11-06 00:00:20 +01:00
Leave Link 801 at Thu Nov 5 15:56:49 2020, MaxMem= 16106127360 cpu: 0.7
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
MP5
2020-11-06 00:00:20 +01:00
Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Semi-Direct transformation.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 98 LenV= 16105664395
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
LTotAB= 23532201 MaxLAS= 8804565 LenRXY= 0
MP5
2020-11-06 00:00:20 +01:00
NonZer= 47676743 LenScr= 72089600 LnRSAI= 17431260
LnScr1= 26673152 LExtra= 0 Total= 151798484
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 98.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 98 LenV= 16105664395
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
LTotAB= 0 MaxLAS= 8804565 LenRXY= 0
NonZer= 24144542 LenScr= 36765696 LnRSAI= 17431260
LnScr1= 26673152 LExtra= 0 Total= 92942379
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 98.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4280007545D-01 E2= -0.1132418773D+00
alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00
beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00
ANorm= 0.1141628130D+01
E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.26270301094D+03 E(PMP2)= -0.26353762868D+03
MP5
2020-11-06 00:00:20 +01:00
Leave Link 804 at Thu Nov 5 15:56:55 2020, MaxMem= 16106127360 cpu: 45.2
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
MP5
2020-11-06 00:00:20 +01:00
CIDS: MDV= 16106127360.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.26355666630D+03
MP4(D)= -0.22611214D-01
MP4(S)= -0.74838086D-02
MP4(R+Q)= 0.23758498D-01
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 579.08 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MP4(T)= -0.42915211D-01
E3= -0.19037621D-01 EUMP3= -0.26355666630D+03
E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03
E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03
E4(SDTQ)= -0.49251735D-01 UMP4(SDTQ)= -0.26360591803D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.26335799880D+03 E(CISD,4)= -0.26333360942D+03
Largest amplitude= 7.86D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
s+1,s+2 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
s+1 to s+3 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
s+1 to s+4 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
s+1 to s+5 0.00000 0.00000 -262.703011
s+1 to s+6 0.00000 0.00000 -262.703011
MP5
2020-11-06 00:00:20 +01:00
Leave Link 916 at Thu Nov 5 15:58:24 2020, MaxMem= 16106127360 cpu: 704.6
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
MP5
2020-11-06 00:00:20 +01:00
UMP5: MDV=**********.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 973326060 words of disk space.
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 3191.29 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Disk space used for TT scratch files : 1929781125 words
E5TTaaa = 0.49878697D-05
MP5
2020-11-06 00:00:20 +01:00
E5TTaab = -0.14416753D-02
E5TTabb = -0.14416753D-02
E5TTbbb = 0.49878697D-05
E5TT = -0.28733748D-02
E5TQ2 = 0.10714233D-01
EQQ2 = -0.66135324D-02
EMP5QQ(I) = 0.18337422034D-02
Time for triples= 3798.73 seconds.
EMP5DT = 0.51156380215D-02
EMP5(ST+TQ(I)) = 0.32682012559D-02
EMP5DQ = 0.25886070508D-02
EMP5DD = -0.46990080497D-02
EMP5SS = -0.15450916145D-02
EMP5SD = 0.12826118102D-02
DEMP5 = 0.90720262517D-02 MP5 = -0.26359684601D+03
Pade Approximates from MP energies
[1,0] = -0.26355711068D+03
[1,1] = -0.26352563326D+03
[2,1] = -0.26360073845D+03
Leave Link 915 at Thu Nov 5 17:54:28 2020, MaxMem= 16106127360 cpu: 53361.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G)
(B1U) (B2G) (AG) (B1G)
Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U)
(B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U)
(B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G)
(B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U)
(B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU)
(B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U)
(B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U)
(B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U)
Beta Orbitals:
Occupied (B1U) (AG) (B2U) (AG) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (AG) (B2U) (B1U) (B2U) (B3U) (B3G)
(B1U) (B2G) (AG) (B1G)
Virtual (B3U) (AU) (AG) (B2U) (B1U) (B3G) (B2G) (AG) (B2U)
(B1U) (B3G) (B1U) (B3G) (AG) (B2U) (B3U) (B2U)
(B1G) (AG) (B2G) (AG) (B1U) (AU) (B3G) (B2U) (B3G)
(B1U) (AG) (B3U) (B1U) (AG) (B3U) (B1U) (B2U)
(B2G) (B3G) (B1G) (B1G) (B1U) (B3G) (B2U) (AU)
(B2G) (B3U) (AG) (B3G) (AG) (B2U) (AG) (AU) (B1U)
(B3G) (AG) (B3U) (B1U) (B2U) (B2G) (B1G) (B1U)
(B2G) (B2U) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B1U) (B3G) (B3G) (B1U)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593
Alpha occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249
Alpha occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892
Alpha occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920
Alpha occ. eigenvalues -- -0.35778
Alpha virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242
Alpha virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910
Alpha virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085
Alpha virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989
Alpha virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124
Alpha virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381
Alpha virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680
Alpha virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985
Alpha virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194
Alpha virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223
Alpha virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577
Alpha virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921
Alpha virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814
Alpha virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877
Alpha virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629
Alpha virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414
Alpha virt. eigenvalues -- 3.23599 3.32525 3.77329
Beta occ. eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593
Beta occ. eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249
Beta occ. eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892
Beta occ. eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920
Beta occ. eigenvalues -- -0.35778
Beta virt. eigenvalues -- 0.09274 0.12167 0.19575 0.20894 0.24242
Beta virt. eigenvalues -- 0.24715 0.33067 0.33207 0.43413 0.45910
Beta virt. eigenvalues -- 0.46370 0.57855 0.60784 0.63275 0.64085
Beta virt. eigenvalues -- 0.65510 0.70075 0.70309 0.70971 0.74989
Beta virt. eigenvalues -- 0.77172 0.77838 0.80183 0.85822 0.91124
Beta virt. eigenvalues -- 0.93816 0.95385 0.97819 1.07219 1.07381
Beta virt. eigenvalues -- 1.07693 1.10380 1.10956 1.14433 1.16680
Beta virt. eigenvalues -- 1.18292 1.19304 1.25759 1.27572 1.31985
Beta virt. eigenvalues -- 1.37971 1.39634 1.41295 1.42795 1.52194
Beta virt. eigenvalues -- 1.58356 1.62682 1.74271 1.80678 1.82223
Beta virt. eigenvalues -- 1.82529 1.84134 1.88793 1.90607 1.91577
Beta virt. eigenvalues -- 1.91778 1.96183 1.97165 2.02626 2.10921
Beta virt. eigenvalues -- 2.12410 2.20956 2.23138 2.26127 2.27814
Beta virt. eigenvalues -- 2.34749 2.44763 2.47070 2.52761 2.53877
Beta virt. eigenvalues -- 2.54889 2.69978 2.81791 2.85145 2.85629
Beta virt. eigenvalues -- 2.87712 2.89885 3.13151 3.17666 3.20414
Beta virt. eigenvalues -- 3.23599 3.32525 3.77329
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O
Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593
1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867
2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908
3 3S 0.00390 0.00140 -0.00187 -0.00181 -0.00115
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00004 0.00007 -0.00023 -0.00029 -0.00026
6 4PZ -0.00008 0.00008 0.00011 0.00027 0.00012
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00273 -0.00080 0.00032 -0.00074 -0.00213
9 5PZ -0.00077 0.00014 0.00066 -0.00013 -0.00013
10 6D 0 0.00011 0.00003 0.00009 0.00001 0.00032
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00053 0.00029 -0.00005 -0.00009 -0.00010
13 6D+2 0.00020 0.00010 -0.00012 -0.00032 -0.00059
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00006 0.00006 -0.49855 0.49852 0.49867
16 2S 0.00014 -0.00003 -0.00892 0.00878 0.00908
17 3S 0.00390 0.00140 0.00187 -0.00181 -0.00115
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00004 -0.00007 -0.00023 0.00029 0.00026
20 4PZ -0.00008 0.00008 -0.00011 0.00027 0.00012
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00273 0.00080 0.00032 0.00074 0.00213
23 5PZ -0.00077 0.00014 -0.00066 -0.00013 -0.00013
24 6D 0 0.00011 0.00003 -0.00009 0.00001 0.00032
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00053 -0.00029 -0.00005 0.00009 0.00010
27 6D+2 0.00020 0.00010 0.00012 -0.00032 -0.00059
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00006 0.00006 0.49855 0.49852 -0.49867
30 2S -0.00014 -0.00003 0.00892 0.00878 -0.00908
31 3S -0.00390 0.00140 -0.00187 -0.00181 0.00115
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00004 0.00007 -0.00023 -0.00029 0.00026
34 4PZ -0.00008 -0.00008 -0.00011 -0.00027 0.00012
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00273 -0.00080 0.00032 -0.00074 0.00213
37 5PZ -0.00077 -0.00014 -0.00066 0.00013 -0.00013
38 6D 0 -0.00011 0.00003 0.00009 0.00001 -0.00032
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00053 -0.00029 0.00005 0.00009 -0.00010
41 6D+2 -0.00020 0.00010 -0.00012 -0.00032 0.00059
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00006 0.00006 -0.49855 0.49852 -0.49867
44 2S -0.00014 -0.00003 -0.00892 0.00878 -0.00908
45 3S -0.00390 0.00140 0.00187 -0.00181 0.00115
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00004 -0.00007 -0.00023 0.00029 -0.00026
48 4PZ -0.00008 -0.00008 0.00011 -0.00027 0.00012
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00273 0.00080 0.00032 0.00074 -0.00213
51 5PZ -0.00077 -0.00014 0.00066 0.00013 -0.00013
52 6D 0 -0.00011 0.00003 -0.00009 0.00001 -0.00032
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00053 0.00029 0.00005 -0.00009 0.00010
55 6D+2 -0.00020 0.00010 0.00012 -0.00032 0.00059
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.70525 0.70520 0.00000 -0.00024 -0.00021
58 2S 0.01248 0.01191 0.00000 0.00047 0.00079
59 3S -0.00829 -0.00556 0.00000 -0.00178 -0.00412
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00014 0.00000 0.00000
62 4PZ -0.00159 -0.00151 0.00000 -0.00006 -0.00001
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000
65 5PZ 0.00258 0.00176 0.00000 0.00106 0.00165
66 6D 0 0.00003 0.00003 0.00000 -0.00007 -0.00011
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
69 6D+2 -0.00027 -0.00024 0.00000 0.00033 0.00043
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.70525 0.70520 0.00000 -0.00024 0.00021
72 2S -0.01248 0.01191 0.00000 0.00047 -0.00079
73 3S 0.00829 -0.00556 0.00000 -0.00178 0.00412
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00014 0.00000 0.00000
76 4PZ -0.00159 0.00151 0.00000 0.00006 -0.00001
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000
79 5PZ 0.00258 -0.00176 0.00000 -0.00106 0.00165
80 6D 0 -0.00003 0.00003 0.00000 -0.00007 0.00011
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00007 0.00000 0.00000
83 6D+2 0.00027 -0.00024 0.00000 0.00033 -0.00043
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00002 -0.00013 -0.00029 -0.00012 -0.00009
86 2S 0.00067 0.00016 0.00036 0.00094 0.00109
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00019 0.00010 0.00016 0.00019 0.00033
89 3PZ -0.00007 -0.00006 -0.00001 0.00002 0.00016
90 8 H 1S -0.00002 -0.00013 0.00029 -0.00012 -0.00009
91 2S 0.00067 0.00016 -0.00036 0.00094 0.00109
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00019 -0.00010 0.00016 -0.00019 -0.00033
94 3PZ -0.00007 -0.00006 0.00001 0.00002 0.00016
95 9 H 1S 0.00002 -0.00013 -0.00029 -0.00012 0.00009
96 2S -0.00067 0.00016 0.00036 0.00094 -0.00109
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00019 0.00010 0.00016 0.00019 -0.00033
99 3PZ -0.00007 0.00006 0.00001 -0.00002 0.00016
100 10 H 1S 0.00002 -0.00013 0.00029 -0.00012 0.00009
101 2S -0.00067 0.00016 -0.00036 0.00094 -0.00109
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00019 -0.00010 0.00016 -0.00019 0.00033
104 3PZ -0.00007 0.00006 -0.00001 -0.00002 0.00016
6 7 8 9 10
(B3G)--O (AG)--O (B1U)--O (B2U)--O (AG)--O
Eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249
1 1 C 1S 0.49873 -0.07564 -0.05595 -0.10849 0.06816
2 2S 0.00935 0.15164 0.10810 0.21829 -0.14133
3 3S -0.00558 0.05786 0.04344 0.12743 -0.10454
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00018 -0.07741 -0.08073 -0.00172 -0.11295
6 4PZ 0.00011 -0.00447 0.07120 -0.05452 0.15772
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00020 -0.00555 -0.00127 -0.01277 -0.02812
9 5PZ 0.00311 -0.00699 0.00552 -0.03296 0.03940
10 6D 0 0.00032 0.00233 -0.01022 0.01466 -0.01563
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00002 -0.00894 -0.01814 -0.00482 -0.00801
13 6D+2 -0.00041 -0.00970 -0.01349 -0.00174 -0.00603
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.49873 -0.07564 -0.05595 0.10849 0.06816
16 2S -0.00935 0.15164 0.10810 -0.21829 -0.14133
17 3S 0.00558 0.05786 0.04344 -0.12743 -0.10454
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00018 0.07741 0.08073 -0.00172 0.11295
20 4PZ -0.00011 -0.00447 0.07120 0.05452 0.15772
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00020 0.00555 0.00127 -0.01277 0.02812
23 5PZ -0.00311 -0.00699 0.00552 0.03296 0.03940
24 6D 0 -0.00032 0.00233 -0.01022 -0.01466 -0.01563
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00002 0.00894 0.01814 -0.00482 0.00801
27 6D+2 0.00041 -0.00970 -0.01349 0.00174 -0.00603
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.49873 -0.07564 0.05595 -0.10849 0.06816
30 2S -0.00935 0.15164 -0.10810 0.21829 -0.14133
31 3S 0.00558 0.05786 -0.04344 0.12743 -0.10454
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00018 -0.07741 0.08073 -0.00172 -0.11295
34 4PZ 0.00011 0.00447 0.07120 0.05452 -0.15772
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00020 -0.00555 0.00127 -0.01277 -0.02812
37 5PZ 0.00311 0.00699 0.00552 0.03296 -0.03940
38 6D 0 -0.00032 0.00233 0.01022 0.01466 -0.01563
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00002 0.00894 -0.01814 0.00482 0.00801
41 6D+2 0.00041 -0.00970 0.01349 -0.00174 -0.00603
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.49873 -0.07564 0.05595 0.10849 0.06816
44 2S 0.00935 0.15164 -0.10810 -0.21829 -0.14133
45 3S -0.00558 0.05786 -0.04344 -0.12743 -0.10454
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00018 0.07741 -0.08073 -0.00172 0.11295
48 4PZ -0.00011 0.00447 0.07120 -0.05452 -0.15772
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00020 0.00555 -0.00127 -0.01277 0.02812
51 5PZ -0.00311 0.00699 0.00552 -0.03296 -0.03940
52 6D 0 0.00032 0.00233 0.01022 -0.01466 -0.01563
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00002 -0.00894 0.01814 0.00482 -0.00801
55 6D+2 -0.00041 -0.00970 0.01349 0.00174 -0.00603
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.11068 -0.13343 0.00000 -0.08211
58 2S 0.00000 0.22605 0.27123 0.00000 0.18131
59 3S 0.00000 0.19970 0.26074 0.00000 0.18369
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00017 0.00000 0.00000 0.13346 0.00000
62 4PZ 0.00000 -0.08421 -0.07373 0.00000 0.01440
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.00192 0.00000 0.00000 0.05921 0.00000
65 5PZ 0.00000 -0.03193 -0.03177 0.00000 0.01349
66 6D 0 0.00000 0.00392 0.00124 0.00000 -0.00407
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00018 0.00000 0.00000 -0.01817 0.00000
69 6D+2 0.00000 -0.00938 -0.01061 0.00000 -0.00363
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.11068 0.13343 0.00000 -0.08211
72 2S 0.00000 0.22605 -0.27123 0.00000 0.18131
73 3S 0.00000 0.19970 -0.26074 0.00000 0.18369
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.00017 0.00000 0.00000 0.13346 0.00000
76 4PZ 0.00000 0.08421 -0.07373 0.00000 -0.01440
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00192 0.00000 0.00000 0.05921 0.00000
79 5PZ 0.00000 0.03193 -0.03177 0.00000 -0.01349
80 6D 0 0.00000 0.00392 -0.00124 0.00000 -0.00407
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00018 0.00000 0.00000 0.01817 0.00000
83 6D+2 0.00000 -0.00938 0.01061 0.00000 -0.00363
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00028 0.03079 0.03045 0.09075 -0.08662
86 2S 0.00004 -0.00058 -0.00069 0.01484 -0.00811
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00032 -0.00607 -0.00735 -0.01042 0.00734
89 3PZ 0.00004 -0.00192 0.00038 -0.00809 0.00891
90 8 H 1S 0.00028 0.03079 0.03045 -0.09075 -0.08662
91 2S -0.00004 -0.00058 -0.00069 -0.01484 -0.00811
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00032 0.00607 0.00735 -0.01042 -0.00734
94 3PZ -0.00004 -0.00192 0.00038 0.00809 0.00891
95 9 H 1S 0.00028 0.03079 -0.03045 0.09075 -0.08662
96 2S -0.00004 -0.00058 0.00069 0.01484 -0.00811
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00032 -0.00607 0.00735 -0.01042 0.00734
99 3PZ 0.00004 0.00192 0.00038 0.00809 -0.00891
100 10 H 1S -0.00028 0.03079 -0.03045 -0.09075 -0.08662
101 2S 0.00004 -0.00058 0.00069 -0.01484 -0.00811
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00032 0.00607 -0.00735 -0.01042 -0.00734
104 3PZ -0.00004 0.00192 0.00038 -0.00809 -0.00891
11 12 13 14 15
(B3G)--O (AG)--O (B2U)--O (B1U)--O (B2U)--O
Eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892
1 1 C 1S -0.08278 -0.00571 0.00578 -0.04970 0.01550
2 2S 0.17082 0.00517 -0.00977 0.10692 -0.04247
3 3S 0.16589 0.02591 -0.02279 0.09975 -0.04366
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.02488 0.15236 -0.14027 0.17213 0.19766
6 4PZ 0.11936 0.15567 0.23569 0.07056 0.17600
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.02433 0.04972 -0.04066 0.06117 0.08772
9 5PZ -0.01631 0.04755 0.06078 0.02473 0.05640
10 6D 0 -0.00159 -0.00014 -0.00708 -0.00070 -0.01248
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.01158 -0.00652 -0.01045 0.02080 0.00362
13 6D+2 -0.00749 0.00460 -0.00615 0.00369 -0.00597
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.08278 -0.00571 -0.00578 -0.04970 -0.01550
16 2S -0.17082 0.00517 0.00977 0.10692 0.04247
17 3S -0.16589 0.02591 0.02279 0.09975 0.04366
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02488 -0.15236 -0.14027 -0.17213 0.19766
20 4PZ -0.11936 0.15567 -0.23569 0.07056 -0.17600
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.02433 -0.04972 -0.04066 -0.06117 0.08772
23 5PZ 0.01631 0.04755 -0.06078 0.02473 -0.05640
24 6D 0 0.00159 -0.00014 0.00708 -0.00070 0.01248
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.01158 0.00652 -0.01045 -0.02080 0.00362
27 6D+2 0.00749 0.00460 0.00615 0.00369 0.00597
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.08278 -0.00571 0.00578 0.04970 0.01550
30 2S -0.17082 0.00517 -0.00977 -0.10692 -0.04247
31 3S -0.16589 0.02591 -0.02279 -0.09975 -0.04366
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.02488 0.15236 -0.14027 -0.17213 0.19766
34 4PZ 0.11936 -0.15567 -0.23569 0.07056 -0.17600
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.02433 0.04972 -0.04066 -0.06117 0.08772
37 5PZ -0.01631 -0.04755 -0.06078 0.02473 -0.05640
38 6D 0 0.00159 -0.00014 -0.00708 0.00070 -0.01248
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.01158 0.00652 0.01045 0.02080 -0.00362
41 6D+2 0.00749 0.00460 -0.00615 -0.00369 -0.00597
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.08278 -0.00571 -0.00578 0.04970 -0.01550
44 2S 0.17082 0.00517 0.00977 -0.10692 0.04247
45 3S 0.16589 0.02591 0.02279 -0.09975 0.04366
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.02488 -0.15236 -0.14027 0.17213 0.19766
48 4PZ -0.11936 -0.15567 0.23569 0.07056 0.17600
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.02433 -0.04972 -0.04066 0.06117 0.08772
51 5PZ 0.01631 -0.04755 0.06078 0.02473 0.05640
52 6D 0 -0.00159 -0.00014 0.00708 0.00070 0.01248
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.01158 -0.00652 0.01045 -0.02080 -0.00362
55 6D+2 -0.00749 0.00460 0.00615 -0.00369 0.00597
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.03237 0.00000 0.03845 0.00000
58 2S 0.00000 0.07264 0.00000 -0.08422 0.00000
59 3S 0.00000 0.10999 0.00000 -0.09489 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.23548 0.00000 0.28367 0.00000 -0.07876
62 4PZ 0.00000 0.16913 0.00000 0.06161 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.10235 0.00000 0.13064 0.00000 -0.02210
65 5PZ 0.00000 0.09424 0.00000 0.02277 0.00000
66 6D 0 0.00000 -0.01706 0.00000 -0.01046 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.02009 0.00000 -0.01808 0.00000 0.01578
69 6D+2 0.00000 -0.00487 0.00000 -0.00695 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.03237 0.00000 -0.03845 0.00000
72 2S 0.00000 0.07264 0.00000 0.08422 0.00000
73 3S 0.00000 0.10999 0.00000 0.09489 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.23548 0.00000 0.28367 0.00000 -0.07876
76 4PZ 0.00000 -0.16913 0.00000 0.06161 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.10235 0.00000 0.13064 0.00000 -0.02210
79 5PZ 0.00000 -0.09424 0.00000 0.02277 0.00000
80 6D 0 0.00000 -0.01706 0.00000 0.01046 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.02009 0.00000 0.01808 0.00000 -0.01578
83 6D+2 0.00000 -0.00487 0.00000 0.00695 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.11908 0.15735 -0.00926 0.21706 0.19386
86 2S 0.03008 0.03691 0.00132 0.05960 0.06256
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.01286 -0.01247 -0.00063 -0.01399 -0.01218
89 3PZ -0.00538 -0.00732 0.00435 -0.01165 -0.00479
90 8 H 1S -0.11908 0.15735 0.00926 0.21706 -0.19386
91 2S -0.03008 0.03691 -0.00132 0.05960 -0.06256
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01286 0.01247 -0.00063 0.01399 -0.01218
94 3PZ 0.00538 -0.00732 -0.00435 -0.01165 0.00479
95 9 H 1S -0.11908 0.15735 -0.00926 -0.21706 0.19386
96 2S -0.03008 0.03691 0.00132 -0.05960 0.06256
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.01286 -0.01247 -0.00063 0.01399 -0.01218
99 3PZ -0.00538 0.00732 -0.00435 -0.01165 0.00479
100 10 H 1S 0.11908 0.15735 0.00926 -0.21706 -0.19386
101 2S 0.03008 0.03691 -0.00132 -0.05960 -0.06256
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.01286 0.01247 -0.00063 -0.01399 -0.01218
104 3PZ 0.00538 0.00732 0.00435 -0.01165 -0.00479
16 17 18 19 20
(B3U)--O (B3G)--O (B1U)--O (B2G)--O (AG)--O
Eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920
1 1 C 1S 0.00000 0.00858 0.03724 0.00000 0.00048
2 2S 0.00000 -0.01062 -0.08547 0.00000 -0.00768
3 3S 0.00000 -0.02734 -0.08003 0.00000 0.04802
4 4PX 0.20756 0.00000 0.00000 0.15407 0.00000
5 4PY 0.00000 -0.22900 0.07202 0.00000 0.03173
6 4PZ 0.00000 0.00630 -0.01128 0.00000 -0.20879
7 5PX 0.11757 0.00000 0.00000 0.12548 0.00000
8 5PY 0.00000 -0.09272 -0.04178 0.00000 -0.02062
9 5PZ 0.00000 0.00552 0.04016 0.00000 -0.06734
10 6D 0 0.00000 0.00736 0.02120 0.00000 0.02410
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12 6D-1 0.00000 -0.03481 -0.00838 0.00000 -0.01076
13 6D+2 0.00000 0.00090 0.01383 0.00000 0.01584
14 6D-2 -0.01886 0.00000 0.00000 -0.02425 0.00000
15 2 C 1S 0.00000 -0.00858 0.03724 0.00000 0.00048
16 2S 0.00000 0.01062 -0.08547 0.00000 -0.00768
17 3S 0.00000 0.02734 -0.08003 0.00000 0.04802
18 4PX 0.20756 0.00000 0.00000 0.15407 0.00000
19 4PY 0.00000 -0.22900 -0.07202 0.00000 -0.03173
20 4PZ 0.00000 -0.00630 -0.01128 0.00000 -0.20879
21 5PX 0.11757 0.00000 0.00000 0.12548 0.00000
22 5PY 0.00000 -0.09272 0.04178 0.00000 0.02062
23 5PZ 0.00000 -0.00552 0.04016 0.00000 -0.06734
24 6D 0 0.00000 -0.00736 0.02120 0.00000 0.02410
25 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000
26 6D-1 0.00000 -0.03481 0.00838 0.00000 0.01076
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28 6D-2 0.01886 0.00000 0.00000 0.02425 0.00000
29 3 C 1S 0.00000 -0.00858 -0.03724 0.00000 0.00048
30 2S 0.00000 0.01062 0.08547 0.00000 -0.00768
31 3S 0.00000 0.02734 0.08003 0.00000 0.04802
32 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000
33 4PY 0.00000 0.22900 -0.07202 0.00000 0.03173
34 4PZ 0.00000 0.00630 -0.01128 0.00000 0.20879
35 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000
36 5PY 0.00000 0.09272 0.04178 0.00000 -0.02062
37 5PZ 0.00000 0.00552 0.04016 0.00000 0.06734
38 6D 0 0.00000 -0.00736 -0.02120 0.00000 0.02410
39 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000
40 6D-1 0.00000 -0.03481 -0.00838 0.00000 0.01076
41 6D+2 0.00000 -0.00090 -0.01383 0.00000 0.01584
42 6D-2 -0.01886 0.00000 0.00000 0.02425 0.00000
43 4 C 1S 0.00000 0.00858 -0.03724 0.00000 0.00048
44 2S 0.00000 -0.01062 0.08547 0.00000 -0.00768
45 3S 0.00000 -0.02734 0.08003 0.00000 0.04802
46 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000
47 4PY 0.00000 0.22900 0.07202 0.00000 -0.03173
48 4PZ 0.00000 -0.00630 -0.01128 0.00000 0.20879
49 5PX 0.11757 0.00000 0.00000 -0.12548 0.00000
50 5PY 0.00000 0.09272 -0.04178 0.00000 0.02062
51 5PZ 0.00000 -0.00552 0.04016 0.00000 0.06734
52 6D 0 0.00000 0.00736 -0.02120 0.00000 0.02410
53 6D+1 0.00582 0.00000 0.00000 0.01937 0.00000
54 6D-1 0.00000 -0.03481 0.00838 0.00000 -0.01076
55 6D+2 0.00000 0.00090 -0.01383 0.00000 0.01584
56 6D-2 0.01886 0.00000 0.00000 -0.02425 0.00000
57 5 N 1S 0.00000 0.00000 -0.05439 0.00000 -0.04203
58 2S 0.00000 0.00000 0.13315 0.00000 0.09728
59 3S 0.00000 0.00000 0.14403 0.00000 0.15503
60 4PX 0.24198 0.00000 0.00000 0.33597 0.00000
61 4PY 0.00000 0.23810 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.39075 0.00000 0.34129
63 5PX 0.15758 0.00000 0.00000 0.25140 0.00000
64 5PY 0.00000 0.11012 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.29489 0.00000 0.29505
66 6D 0 0.00000 0.00000 -0.01523 0.00000 -0.00664
67 6D+1 -0.02102 0.00000 0.00000 -0.02238 0.00000
68 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00637 0.00000 0.01099
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.05439 0.00000 -0.04203
72 2S 0.00000 0.00000 -0.13315 0.00000 0.09728
73 3S 0.00000 0.00000 -0.14403 0.00000 0.15503
74 4PX 0.24198 0.00000 0.00000 -0.33597 0.00000
75 4PY 0.00000 -0.23810 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.39075 0.00000 -0.34129
77 5PX 0.15758 0.00000 0.00000 -0.25140 0.00000
78 5PY 0.00000 -0.11012 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00000 0.29489 0.00000 -0.29505
80 6D 0 0.00000 0.00000 0.01523 0.00000 -0.00664
81 6D+1 0.02102 0.00000 0.00000 -0.02238 0.00000
82 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 -0.00637 0.00000 0.01099
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.19743 -0.02033 0.00000 -0.11380
86 2S 0.00000 -0.08275 0.00910 0.00000 -0.05656
87 3PX 0.00680 0.00000 0.00000 0.00515 0.00000
88 3PY 0.00000 0.00777 0.00223 0.00000 0.00673
89 3PZ 0.00000 0.00887 -0.00297 0.00000 -0.00397
90 8 H 1S 0.00000 0.19743 -0.02033 0.00000 -0.11380
91 2S 0.00000 0.08275 0.00910 0.00000 -0.05656
92 3PX 0.00680 0.00000 0.00000 0.00515 0.00000
93 3PY 0.00000 0.00777 -0.00223 0.00000 -0.00673
94 3PZ 0.00000 -0.00887 -0.00297 0.00000 -0.00397
95 9 H 1S 0.00000 0.19743 0.02033 0.00000 -0.11380
96 2S 0.00000 0.08275 -0.00910 0.00000 -0.05656
97 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000
98 3PY 0.00000 -0.00777 -0.00223 0.00000 0.00673
99 3PZ 0.00000 0.00887 -0.00297 0.00000 0.00397
100 10 H 1S 0.00000 -0.19743 0.02033 0.00000 -0.11380
101 2S 0.00000 -0.08275 -0.00910 0.00000 -0.05656
102 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000
103 3PY 0.00000 -0.00777 0.00223 0.00000 -0.00673
104 3PZ 0.00000 -0.00887 -0.00297 0.00000 0.00397
21 22 23 24 25
(B1G)--O (B3U)--V (AU)--V (AG)--V (B2U)--V
Eigenvalues -- -0.35778 0.09274 0.12167 0.19575 0.20894
1 1 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636
2 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484
3 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531
4 4PX 0.28744 -0.16875 0.28626 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819
6 4PZ 0.00000 0.00000 0.00000 -0.08366 -0.06361
7 5PX 0.22528 -0.23906 0.50604 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429
9 5PZ 0.00000 0.00000 0.00000 -0.26603 -0.37134
10 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017
11 6D+1 -0.01890 0.03157 0.02448 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.00054 -0.00290
13 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891
14 6D-2 -0.00374 -0.02483 -0.00383 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636
16 2S 0.00000 0.00000 0.00000 -0.04543 0.02484
17 3S 0.00000 0.00000 0.00000 -0.76403 0.80531
18 4PX -0.28744 -0.16875 -0.28626 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819
20 4PZ 0.00000 0.00000 0.00000 -0.08366 0.06361
21 5PX -0.22528 -0.23906 -0.50604 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429
23 5PZ 0.00000 0.00000 0.00000 -0.26603 0.37134
24 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017
25 6D+1 0.01890 0.03157 -0.02448 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00054 -0.00290
27 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891
28 6D-2 -0.00374 0.02483 -0.00383 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636
30 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484
31 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531
32 4PX 0.28744 -0.16875 -0.28626 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819
34 4PZ 0.00000 0.00000 0.00000 0.08366 0.06361
35 5PX 0.22528 -0.23906 -0.50604 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429
37 5PZ 0.00000 0.00000 0.00000 0.26603 0.37134
38 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017
39 6D+1 0.01890 -0.03157 0.02448 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00054 0.00290
41 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891
42 6D-2 -0.00374 -0.02483 0.00383 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636
44 2S 0.00000 0.00000 0.00000 -0.04543 0.02484
45 3S 0.00000 0.00000 0.00000 -0.76403 0.80531
46 4PX -0.28744 -0.16875 0.28626 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819
48 4PZ 0.00000 0.00000 0.00000 0.08366 -0.06361
49 5PX -0.22528 -0.23906 0.50604 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429
51 5PZ 0.00000 0.00000 0.00000 0.26603 -0.37134
52 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017
53 6D+1 -0.01890 -0.03157 -0.02448 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 -0.00054 0.00290
55 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891
56 6D-2 -0.00374 0.02483 0.00383 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000
58 2S 0.00000 0.00000 0.00000 -0.00241 0.00000
59 3S 0.00000 0.00000 0.00000 0.00301 0.00000
60 4PX 0.00000 0.33256 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678
62 4PZ 0.00000 0.00000 0.00000 0.02525 0.00000
63 5PX 0.00000 0.46739 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 0.10722
65 5PZ 0.00000 0.00000 0.00000 0.13007 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000
67 6D+1 0.00000 -0.00469 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00517
69 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000
70 6D-2 0.02310 0.00000 0.03020 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000
72 2S 0.00000 0.00000 0.00000 -0.00241 0.00000
73 3S 0.00000 0.00000 0.00000 0.00301 0.00000
74 4PX 0.00000 0.33256 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678
76 4PZ 0.00000 0.00000 0.00000 -0.02525 0.00000
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78 5PY 0.00000 0.00000 0.00000 0.00000 0.10722
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81 6D+1 0.00000 0.00469 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00517
83 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000
84 6D-2 0.02310 0.00000 -0.03020 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762
86 2S 0.00000 0.00000 0.00000 1.03144 1.17239
87 3PX 0.01013 -0.00953 0.01501 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573
89 3PZ 0.00000 0.00000 0.00000 -0.00818 -0.00780
90 8 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762
91 2S 0.00000 0.00000 0.00000 1.03144 -1.17239
92 3PX -0.01013 -0.00953 -0.01501 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573
94 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00780
95 9 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762
96 2S 0.00000 0.00000 0.00000 1.03144 1.17239
97 3PX 0.01013 -0.00953 -0.01501 0.00000 0.00000
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99 3PZ 0.00000 0.00000 0.00000 0.00818 0.00780
100 10 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762
101 2S 0.00000 0.00000 0.00000 1.03144 -1.17239
102 3PX -0.01013 -0.00953 0.01501 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573
104 3PZ 0.00000 0.00000 0.00000 0.00818 -0.00780
26 27 28 29 30
(B1U)--V (B3G)--V (B2G)--V (AG)--V (B2U)--V
Eigenvalues -- 0.24242 0.24715 0.33067 0.33207 0.43413
1 1 C 1S 0.04277 0.04273 0.00000 0.02593 -0.02546
2 2S -0.06295 -0.08090 0.00000 0.00499 0.01533
3 3S -0.42365 -0.52631 0.00000 -0.83836 1.33963
4 4PX 0.00000 0.00000 0.23327 0.00000 0.00000
5 4PY -0.08697 -0.08547 0.00000 0.06766 -0.05532
6 4PZ -0.05399 -0.02219 0.00000 -0.04294 -0.03472
7 5PX 0.00000 0.00000 0.65394 0.00000 0.00000
8 5PY -0.83325 -1.05655 0.00000 0.55823 -0.75794
9 5PZ -0.44424 -0.25067 0.00000 -0.48204 0.84235
10 6D 0 0.00416 0.01662 0.00000 0.00162 0.00650
11 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
12 6D-1 -0.01537 -0.01630 0.00000 -0.01211 0.02217
13 6D+2 -0.00645 -0.00005 0.00000 -0.00509 -0.01362
14 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000
15 2 C 1S 0.04277 -0.04273 0.00000 0.02593 0.02546
16 2S -0.06295 0.08090 0.00000 0.00499 -0.01533
17 3S -0.42365 0.52631 0.00000 -0.83836 -1.33963
18 4PX 0.00000 0.00000 0.23327 0.00000 0.00000
19 4PY 0.08697 -0.08547 0.00000 -0.06766 -0.05532
20 4PZ -0.05399 0.02219 0.00000 -0.04294 0.03472
21 5PX 0.00000 0.00000 0.65394 0.00000 0.00000
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23 5PZ -0.44424 0.25067 0.00000 -0.48204 -0.84235
24 6D 0 0.00416 -0.01662 0.00000 0.00162 -0.00650
25 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
26 6D-1 0.01537 -0.01630 0.00000 0.01211 0.02217
27 6D+2 -0.00645 0.00005 0.00000 -0.00509 0.01362
28 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000
29 3 C 1S -0.04277 -0.04273 0.00000 0.02593 -0.02546
30 2S 0.06295 0.08090 0.00000 0.00499 0.01533
31 3S 0.42365 0.52631 0.00000 -0.83836 1.33963
32 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000
33 4PY 0.08697 0.08547 0.00000 0.06766 -0.05532
34 4PZ -0.05399 -0.02219 0.00000 0.04294 0.03472
35 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000
36 5PY 0.83325 1.05655 0.00000 0.55823 -0.75794
37 5PZ -0.44424 -0.25067 0.00000 0.48204 -0.84235
38 6D 0 -0.00416 -0.01662 0.00000 0.00162 0.00650
39 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
40 6D-1 -0.01537 -0.01630 0.00000 0.01211 -0.02217
41 6D+2 0.00645 0.00005 0.00000 -0.00509 -0.01362
42 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000
43 4 C 1S -0.04277 0.04273 0.00000 0.02593 0.02546
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45 3S 0.42365 -0.52631 0.00000 -0.83836 -1.33963
46 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000
47 4PY -0.08697 0.08547 0.00000 -0.06766 -0.05532
48 4PZ -0.05399 0.02219 0.00000 0.04294 -0.03472
49 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000
50 5PY -0.83325 1.05655 0.00000 -0.55823 -0.75794
51 5PZ -0.44424 0.25067 0.00000 0.48204 0.84235
52 6D 0 -0.00416 0.01662 0.00000 0.00162 -0.00650
53 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
54 6D-1 0.01537 -0.01630 0.00000 -0.01211 -0.02217
55 6D+2 0.00645 -0.00005 0.00000 -0.00509 0.01362
56 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000
57 5 N 1S 0.00098 0.00000 0.00000 -0.09575 0.00000
58 2S 0.05466 0.00000 0.00000 0.08712 0.00000
59 3S -0.48121 0.00000 0.00000 1.74010 0.00000
60 4PX 0.00000 0.00000 -0.27565 0.00000 0.00000
61 4PY 0.00000 0.04690 0.00000 0.00000 -0.23481
62 4PZ -0.06000 0.00000 0.00000 -0.10231 0.00000
63 5PX 0.00000 0.00000 -0.55014 0.00000 0.00000
64 5PY 0.00000 -0.10109 0.00000 0.00000 -1.18704
65 5PZ 0.17569 0.00000 0.00000 -0.49445 0.00000
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68 6D-1 0.00000 0.01203 0.00000 0.00000 0.02847
69 6D+2 0.01077 0.00000 0.00000 -0.01726 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00098 0.00000 0.00000 -0.09575 0.00000
72 2S -0.05466 0.00000 0.00000 0.08712 0.00000
73 3S 0.48121 0.00000 0.00000 1.74010 0.00000
74 4PX 0.00000 0.00000 0.27565 0.00000 0.00000
75 4PY 0.00000 -0.04690 0.00000 0.00000 -0.23481
76 4PZ -0.06000 0.00000 0.00000 0.10231 0.00000
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78 5PY 0.00000 0.10109 0.00000 0.00000 -1.18704
79 5PZ 0.17569 0.00000 0.00000 0.49445 0.00000
80 6D 0 -0.00633 0.00000 0.00000 0.00538 0.00000
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83 6D+2 -0.01077 0.00000 0.00000 -0.01726 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.02410 0.01150 0.00000 -0.01225 0.09082
86 2S 1.38063 1.43171 0.00000 0.02120 -0.03864
87 3PX 0.00000 0.00000 0.02224 0.00000 0.00000
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89 3PZ -0.00500 -0.00905 0.00000 -0.01685 0.02125
90 8 H 1S 0.02410 -0.01150 0.00000 -0.01225 -0.09082
91 2S 1.38063 -1.43171 0.00000 0.02120 0.03864
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96 2S -1.38063 -1.43171 0.00000 0.02120 -0.03864
97 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000
98 3PY 0.01034 0.01184 0.00000 0.00279 0.00853
99 3PZ -0.00500 -0.00905 0.00000 0.01685 -0.02125
100 10 H 1S -0.02410 0.01150 0.00000 -0.01225 -0.09082
101 2S -1.38063 1.43171 0.00000 0.02120 0.03864
102 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000
103 3PY -0.01034 0.01184 0.00000 -0.00279 0.00853
104 3PZ -0.00500 0.00905 0.00000 0.01685 0.02125
31 32 33 34 35
(B1U)--V (B3G)--V (B1U)--V (B3G)--V (AG)--V
Eigenvalues -- 0.45910 0.46370 0.57855 0.60784 0.63275
1 1 C 1S 0.02334 0.06936 -0.08007 0.07100 0.02149
2 2S -0.02475 -0.07413 -0.05342 -0.07933 0.20768
3 3S 0.13035 -2.21839 3.33607 -1.17234 -0.30963
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.05530 0.10240 0.11039 0.03206 -0.03881
6 4PZ -0.07922 0.10469 -0.24547 0.10208 -0.21442
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 1.22501 0.07848 -1.30689 2.05638 0.08736
9 5PZ -1.23916 2.50506 -1.94157 -1.31105 0.14702
10 6D 0 0.02111 -0.00062 -0.03766 0.05512 0.03996
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02400 -0.01539 -0.02136 0.03327 0.12156
13 6D+2 -0.00026 -0.00175 -0.02187 -0.01366 -0.11828
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.02334 -0.06936 -0.08007 -0.07100 0.02149
16 2S -0.02475 0.07413 -0.05342 0.07933 0.20768
17 3S 0.13035 2.21839 3.33607 1.17234 -0.30963
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.05530 0.10240 -0.11039 0.03206 0.03881
20 4PZ -0.07922 -0.10469 -0.24547 -0.10208 -0.21442
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -1.22501 0.07848 1.30689 2.05638 -0.08736
23 5PZ -1.23916 -2.50506 -1.94157 1.31105 0.14702
24 6D 0 0.02111 0.00062 -0.03766 -0.05512 0.03996
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.02400 -0.01539 0.02136 0.03327 -0.12156
27 6D+2 -0.00026 0.00175 -0.02187 0.01366 -0.11828
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02334 -0.06936 0.08007 -0.07100 0.02149
30 2S 0.02475 0.07413 0.05342 0.07933 0.20768
31 3S -0.13035 2.21839 -3.33607 1.17234 -0.30963
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.05530 -0.10240 -0.11039 -0.03206 -0.03881
34 4PZ -0.07922 0.10469 -0.24547 0.10208 0.21442
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.22501 -0.07848 1.30689 -2.05638 0.08736
37 5PZ -1.23916 2.50506 -1.94157 -1.31105 -0.14702
38 6D 0 -0.02111 0.00062 0.03766 -0.05512 0.03996
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.02400 -0.01539 -0.02136 0.03327 -0.12156
41 6D+2 0.00026 0.00175 0.02187 0.01366 -0.11828
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02334 0.06936 0.08007 0.07100 0.02149
44 2S 0.02475 -0.07413 0.05342 -0.07933 0.20768
45 3S -0.13035 -2.21839 -3.33607 -1.17234 -0.30963
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.05530 -0.10240 0.11039 -0.03206 0.03881
48 4PZ -0.07922 -0.10469 -0.24547 -0.10208 0.21442
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 1.22501 -0.07848 -1.30689 -2.05638 -0.08736
51 5PZ -1.23916 -2.50506 -1.94157 1.31105 -0.14702
52 6D 0 -0.02111 -0.00062 0.03766 0.05512 0.03996
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.02400 -0.01539 0.02136 0.03327 0.12156
55 6D+2 0.00026 -0.00175 0.02187 -0.01366 -0.11828
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.09979 0.00000 0.03099 0.00000 -0.02588
58 2S 0.06621 0.00000 0.02954 0.00000 0.03622
59 3S 2.51943 0.00000 -1.50799 0.00000 0.40612
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.02708 0.00000 0.26164 0.00000
62 4PZ 0.03724 0.00000 0.08211 0.00000 0.08576
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.44807 0.00000 1.77688 0.00000
65 5PZ -0.40067 0.00000 1.00078 0.00000 -0.21409
66 6D 0 0.01183 0.00000 -0.00318 0.00000 0.03767
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000
69 6D+2 -0.01636 0.00000 0.06195 0.00000 -0.01627
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.09979 0.00000 -0.03099 0.00000 -0.02588
72 2S -0.06621 0.00000 -0.02954 0.00000 0.03622
73 3S -2.51943 0.00000 1.50799 0.00000 0.40612
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.02708 0.00000 -0.26164 0.00000
76 4PZ 0.03724 0.00000 0.08211 0.00000 -0.08576
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.44807 0.00000 -1.77688 0.00000
79 5PZ -0.40067 0.00000 1.00078 0.00000 0.21409
80 6D 0 -0.01183 0.00000 0.00318 0.00000 0.03767
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.05020 0.00000 -0.02561 0.00000
83 6D+2 0.01636 0.00000 -0.06195 0.00000 -0.01627
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.12038 -0.00474 -0.06942 0.18721 0.38432
86 2S -0.04711 -0.79765 0.73981 -0.33774 -0.26372
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.01218 0.00140 0.01152 0.01427 0.07389
89 3PZ 0.00416 -0.00420 -0.03223 0.03526 0.05583
90 8 H 1S 0.12038 0.00474 -0.06942 -0.18721 0.38432
91 2S -0.04711 0.79765 0.73981 0.33774 -0.26372
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01218 0.00140 -0.01152 0.01427 -0.07389
94 3PZ 0.00416 0.00420 -0.03223 -0.03526 0.05583
95 9 H 1S -0.12038 0.00474 0.06942 -0.18721 0.38432
96 2S 0.04711 0.79765 -0.73981 0.33774 -0.26372
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.01218 -0.00140 -0.01152 -0.01427 0.07389
99 3PZ 0.00416 -0.00420 -0.03223 0.03526 -0.05583
100 10 H 1S -0.12038 -0.00474 0.06942 0.18721 0.38432
101 2S 0.04711 -0.79765 -0.73981 -0.33774 -0.26372
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.01218 -0.00140 0.01152 -0.01427 -0.07389
104 3PZ 0.00416 0.00420 -0.03223 -0.03526 -0.05583
36 37 38 39 40
(B2U)--V (B3U)--V (B2U)--V (B1G)--V (AG)--V
Eigenvalues -- 0.64085 0.65510 0.70075 0.70309 0.70971
1 1 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369
2 2S -0.16523 0.00000 -0.26400 0.00000 0.46791
3 3S 0.45057 0.00000 0.68336 0.00000 -0.33757
4 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000
5 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090
6 4PZ -0.17823 0.00000 0.32429 0.00000 -0.14332
7 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000
8 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848
9 5PZ 0.46037 0.00000 -0.17992 0.00000 0.40377
10 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070
11 6D+1 0.00000 -0.05850 0.00000 0.07449 0.00000
12 6D-1 -0.12992 0.00000 -0.03055 0.00000 -0.06842
13 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016
14 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000
15 2 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369
16 2S 0.16523 0.00000 0.26400 0.00000 0.46791
17 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757
18 4PX 0.00000 0.48755 0.00000 0.47578 0.00000
19 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090
20 4PZ 0.17823 0.00000 -0.32429 0.00000 -0.14332
21 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000
22 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848
23 5PZ -0.46037 0.00000 0.17992 0.00000 0.40377
24 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070
25 6D+1 0.00000 -0.05850 0.00000 -0.07449 0.00000
26 6D-1 -0.12992 0.00000 -0.03055 0.00000 0.06842
27 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016
28 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000
29 3 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369
30 2S -0.16523 0.00000 -0.26400 0.00000 0.46791
31 3S 0.45057 0.00000 0.68336 0.00000 -0.33757
32 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000
33 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090
34 4PZ 0.17823 0.00000 -0.32429 0.00000 0.14332
35 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000
36 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848
37 5PZ -0.46037 0.00000 0.17992 0.00000 -0.40377
38 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070
39 6D+1 0.00000 0.05850 0.00000 -0.07449 0.00000
40 6D-1 0.12992 0.00000 0.03055 0.00000 0.06842
41 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016
42 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000
43 4 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369
44 2S 0.16523 0.00000 0.26400 0.00000 0.46791
45 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757
46 4PX 0.00000 0.48755 0.00000 0.47578 0.00000
47 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090
48 4PZ -0.17823 0.00000 0.32429 0.00000 0.14332
49 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000
50 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848
51 5PZ 0.46037 0.00000 -0.17992 0.00000 -0.40377
52 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070
53 6D+1 0.00000 0.05850 0.00000 0.07449 0.00000
54 6D-1 0.12992 0.00000 0.03055 0.00000 -0.06842
55 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016
56 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862
58 2S 0.00000 0.00000 0.00000 0.00000 0.03414
59 3S 0.00000 0.00000 0.00000 0.00000 -0.07316
60 4PX 0.00000 0.05539 0.00000 0.00000 0.00000
61 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11768
63 5PX 0.00000 0.14546 0.00000 0.00000 0.00000
64 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23757
66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01373
67 6D+1 0.00000 -0.02911 0.00000 0.00000 0.00000
68 6D-1 0.09121 0.00000 -0.01722 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383
70 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862
72 2S 0.00000 0.00000 0.00000 0.00000 0.03414
73 3S 0.00000 0.00000 0.00000 0.00000 -0.07316
74 4PX 0.00000 0.05539 0.00000 0.00000 0.00000
75 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.11768
77 5PX 0.00000 0.14546 0.00000 0.00000 0.00000
78 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.23757
80 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01373
81 6D+1 0.00000 0.02911 0.00000 0.00000 0.00000
82 6D-1 -0.09121 0.00000 0.01722 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383
84 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000
85 7 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075
86 2S 0.27769 0.00000 0.24597 0.00000 0.26035
87 3PX 0.00000 0.02130 0.00000 0.00346 0.00000
88 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297
89 3PZ -0.02979 0.00000 -0.03146 0.00000 -0.00075
90 8 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075
91 2S -0.27769 0.00000 -0.24597 0.00000 0.26035
92 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000
93 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297
94 3PZ 0.02979 0.00000 0.03146 0.00000 -0.00075
95 9 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075
96 2S 0.27769 0.00000 0.24597 0.00000 0.26035
97 3PX 0.00000 0.02130 0.00000 0.00346 0.00000
98 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297
99 3PZ 0.02979 0.00000 0.03146 0.00000 0.00075
100 10 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075
101 2S -0.27769 0.00000 -0.24597 0.00000 0.26035
102 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000
103 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297
104 3PZ -0.02979 0.00000 -0.03146 0.00000 0.00075
41 42 43 44 45
(B2G)--V (AG)--V (B1U)--V (AU)--V (B3G)--V
Eigenvalues -- 0.74989 0.77172 0.77838 0.80183 0.85822
1 1 C 1S 0.00000 -0.02836 0.04010 0.00000 0.01831
2 2S 0.00000 0.16868 -0.21282 0.00000 -0.00313
3 3S 0.00000 -0.56024 -0.98943 0.00000 -0.79750
4 4PX -0.51465 0.00000 0.00000 -0.52351 0.00000
5 4PY 0.00000 -0.26055 0.08687 0.00000 -0.46163
6 4PZ 0.00000 0.23083 -0.25406 0.00000 -0.10741
7 5PX 0.83137 0.00000 0.00000 0.92935 0.00000
8 5PY 0.00000 0.40092 -0.03525 0.00000 1.10394
9 5PZ 0.00000 -0.46690 1.53948 0.00000 1.51227
10 6D 0 0.00000 0.06114 -0.15948 0.00000 -0.07345
11 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000
12 6D-1 0.00000 0.14690 0.05999 0.00000 0.05562
13 6D+2 0.00000 0.10926 -0.14861 0.00000 -0.04722
14 6D-2 0.03046 0.00000 0.00000 0.03344 0.00000
15 2 C 1S 0.00000 -0.02836 0.04010 0.00000 -0.01831
16 2S 0.00000 0.16868 -0.21282 0.00000 0.00313
17 3S 0.00000 -0.56024 -0.98943 0.00000 0.79750
18 4PX -0.51465 0.00000 0.00000 0.52351 0.00000
19 4PY 0.00000 0.26055 -0.08687 0.00000 -0.46163
20 4PZ 0.00000 0.23083 -0.25406 0.00000 0.10741
21 5PX 0.83137 0.00000 0.00000 -0.92935 0.00000
22 5PY 0.00000 -0.40092 0.03525 0.00000 1.10394
23 5PZ 0.00000 -0.46690 1.53948 0.00000 -1.51227
24 6D 0 0.00000 0.06114 -0.15948 0.00000 0.07345
25 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000
26 6D-1 0.00000 -0.14690 -0.05999 0.00000 0.05562
27 6D+2 0.00000 0.10926 -0.14861 0.00000 0.04722
28 6D-2 -0.03046 0.00000 0.00000 0.03344 0.00000
29 3 C 1S 0.00000 -0.02836 -0.04010 0.00000 -0.01831
30 2S 0.00000 0.16868 0.21282 0.00000 0.00313
31 3S 0.00000 -0.56024 0.98943 0.00000 0.79750
32 4PX 0.51465 0.00000 0.00000 0.52351 0.00000
33 4PY 0.00000 -0.26055 -0.08687 0.00000 0.46163
34 4PZ 0.00000 -0.23083 -0.25406 0.00000 -0.10741
35 5PX -0.83137 0.00000 0.00000 -0.92935 0.00000
36 5PY 0.00000 0.40092 0.03525 0.00000 -1.10394
37 5PZ 0.00000 0.46690 1.53948 0.00000 1.51227
38 6D 0 0.00000 0.06114 0.15948 0.00000 0.07345
39 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000
40 6D-1 0.00000 -0.14690 0.05999 0.00000 0.05562
41 6D+2 0.00000 0.10926 0.14861 0.00000 0.04722
42 6D-2 -0.03046 0.00000 0.00000 -0.03344 0.00000
43 4 C 1S 0.00000 -0.02836 -0.04010 0.00000 0.01831
44 2S 0.00000 0.16868 0.21282 0.00000 -0.00313
45 3S 0.00000 -0.56024 0.98943 0.00000 -0.79750
46 4PX 0.51465 0.00000 0.00000 -0.52351 0.00000
47 4PY 0.00000 0.26055 0.08687 0.00000 0.46163
48 4PZ 0.00000 -0.23083 -0.25406 0.00000 0.10741
49 5PX -0.83137 0.00000 0.00000 0.92935 0.00000
50 5PY 0.00000 -0.40092 -0.03525 0.00000 -1.10394
51 5PZ 0.00000 0.46690 1.53948 0.00000 -1.51227
52 6D 0 0.00000 0.06114 0.15948 0.00000 -0.07345
53 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000
54 6D-1 0.00000 0.14690 -0.05999 0.00000 0.05562
55 6D+2 0.00000 0.10926 0.14861 0.00000 -0.04722
56 6D-2 0.03046 0.00000 0.00000 -0.03344 0.00000
57 5 N 1S 0.00000 0.01848 -0.01776 0.00000 0.00000
58 2S 0.00000 -0.19793 0.08652 0.00000 0.00000
59 3S 0.00000 1.13034 -0.58022 0.00000 0.00000
60 4PX -0.07802 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.08595
62 4PZ 0.00000 0.39590 -0.24872 0.00000 0.00000
63 5PX -0.15638 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 -0.46324
65 5PZ 0.00000 -0.32831 -0.01450 0.00000 0.00000
66 6D 0 0.00000 -0.01313 0.03447 0.00000 0.00000
67 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283
69 6D+2 0.00000 -0.12083 0.07638 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.04175 0.00000
71 6 N 1S 0.00000 0.01848 0.01776 0.00000 0.00000
72 2S 0.00000 -0.19793 -0.08652 0.00000 0.00000
73 3S 0.00000 1.13034 0.58022 0.00000 0.00000
74 4PX 0.07802 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.08595
76 4PZ 0.00000 -0.39590 -0.24872 0.00000 0.00000
77 5PX 0.15638 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.46324
79 5PZ 0.00000 0.32831 -0.01450 0.00000 0.00000
80 6D 0 0.00000 -0.01313 -0.03447 0.00000 0.00000
81 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283
83 6D+2 0.00000 -0.12083 -0.07638 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.04175 0.00000
85 7 H 1S 0.00000 -0.00108 0.24135 0.00000 0.19007
86 2S 0.00000 0.00447 -0.82074 0.00000 -1.20124
87 3PX -0.01762 0.00000 0.00000 0.00454 0.00000
88 3PY 0.00000 -0.00375 0.09914 0.00000 0.10708
89 3PZ 0.00000 0.00843 0.02977 0.00000 0.08909
90 8 H 1S 0.00000 -0.00108 0.24135 0.00000 -0.19007
91 2S 0.00000 0.00447 -0.82074 0.00000 1.20124
92 3PX -0.01762 0.00000 0.00000 -0.00454 0.00000
93 3PY 0.00000 0.00375 -0.09914 0.00000 0.10708
94 3PZ 0.00000 0.00843 0.02977 0.00000 -0.08909
95 9 H 1S 0.00000 -0.00108 -0.24135 0.00000 -0.19007
96 2S 0.00000 0.00447 0.82074 0.00000 1.20124
97 3PX 0.01762 0.00000 0.00000 -0.00454 0.00000
98 3PY 0.00000 -0.00375 -0.09914 0.00000 -0.10708
99 3PZ 0.00000 -0.00843 0.02977 0.00000 0.08909
100 10 H 1S 0.00000 -0.00108 -0.24135 0.00000 0.19007
101 2S 0.00000 0.00447 0.82074 0.00000 -1.20124
102 3PX 0.01762 0.00000 0.00000 0.00454 0.00000
103 3PY 0.00000 0.00375 0.09914 0.00000 -0.10708
104 3PZ 0.00000 -0.00843 0.02977 0.00000 -0.08909
46 47 48 49 50
(B2U)--V (B3G)--V (B1U)--V (AG)--V (B3U)--V
Eigenvalues -- 0.91124 0.93816 0.95385 0.97819 1.07219
1 1 C 1S 0.00926 -0.00039 -0.03139 -0.01245 0.00000
2 2S -0.54782 -0.05550 0.17407 -0.43342 0.00000
3 3S 1.35126 -1.01657 -0.50665 1.43024 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
5 4PY -0.27166 0.11374 -0.46544 -0.37284 0.00000
6 4PZ -0.18608 -0.49060 -0.23078 -0.11746 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
8 5PY 1.00691 1.16331 1.42010 0.68006 0.00000
9 5PZ 0.74889 0.68615 0.71958 0.47109 0.00000
10 6D 0 -0.03914 -0.15482 -0.09048 -0.05692 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309
12 6D-1 0.08795 -0.05016 0.09046 0.10065 0.00000
13 6D+2 -0.00912 -0.01164 0.02045 -0.08966 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910
15 2 C 1S -0.00926 0.00039 -0.03139 -0.01245 0.00000
16 2S 0.54782 0.05550 0.17407 -0.43342 0.00000
17 3S -1.35126 1.01657 -0.50665 1.43024 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
19 4PY -0.27166 0.11374 0.46544 0.37284 0.00000
20 4PZ 0.18608 0.49060 -0.23078 -0.11746 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
22 5PY 1.00691 1.16331 -1.42010 -0.68006 0.00000
23 5PZ -0.74889 -0.68615 0.71958 0.47109 0.00000
24 6D 0 0.03914 0.15482 -0.09048 -0.05692 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309
26 6D-1 0.08795 -0.05016 -0.09046 -0.10065 0.00000
27 6D+2 0.00912 0.01164 0.02045 -0.08966 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910
29 3 C 1S 0.00926 0.00039 0.03139 -0.01245 0.00000
30 2S -0.54782 0.05550 -0.17407 -0.43342 0.00000
31 3S 1.35126 1.01657 0.50665 1.43024 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
33 4PY -0.27166 -0.11374 0.46544 -0.37284 0.00000
34 4PZ 0.18608 -0.49060 -0.23078 0.11746 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
36 5PY 1.00691 -1.16331 -1.42010 0.68006 0.00000
37 5PZ -0.74889 0.68615 0.71958 -0.47109 0.00000
38 6D 0 -0.03914 0.15482 0.09048 -0.05692 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309
40 6D-1 -0.08795 -0.05016 0.09046 -0.10065 0.00000
41 6D+2 -0.00912 0.01164 -0.02045 -0.08966 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910
43 4 C 1S -0.00926 -0.00039 0.03139 -0.01245 0.00000
44 2S 0.54782 -0.05550 -0.17407 -0.43342 0.00000
45 3S -1.35126 -1.01657 0.50665 1.43024 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
47 4PY -0.27166 -0.11374 -0.46544 0.37284 0.00000
48 4PZ -0.18608 0.49060 -0.23078 0.11746 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
50 5PY 1.00691 -1.16331 1.42010 -0.68006 0.00000
51 5PZ 0.74889 -0.68615 0.71958 -0.47109 0.00000
52 6D 0 0.03914 -0.15482 0.09048 -0.05692 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.20309
54 6D-1 -0.08795 -0.05016 -0.09046 0.10065 0.00000
55 6D+2 0.00912 -0.01164 -0.02045 -0.08966 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910
57 5 N 1S 0.00000 0.00000 0.02874 0.01861 0.00000
58 2S 0.00000 0.00000 -0.23753 -0.09029 0.00000
59 3S 0.00000 0.00000 1.10359 -0.15501 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.18560
61 4PY -0.00374 0.23456 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.23046 -0.17719 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857
64 5PY -0.10369 0.62730 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 -0.26687 0.19184 0.00000
66 6D 0 0.00000 0.00000 0.05907 0.01927 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.07568
68 6D-1 0.00849 0.05165 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 -0.06909 -0.00895 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.02874 0.01861 0.00000
72 2S 0.00000 0.00000 0.23753 -0.09029 0.00000
73 3S 0.00000 0.00000 -1.10359 -0.15501 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.18560
75 4PY -0.00374 -0.23456 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.23046 0.17719 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.06857
78 5PY -0.10369 -0.62730 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00000 -0.26687 -0.19184 0.00000
80 6D 0 0.00000 0.00000 -0.05907 0.01927 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.07568
82 6D-1 -0.00849 0.05165 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.06909 -0.00895 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.16667 -0.13689 -0.07329 -0.15304 0.00000
86 2S -1.14470 -0.59280 -0.85541 -0.95417 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
88 3PY 0.12371 0.05333 0.07443 0.13302 0.00000
89 3PZ 0.05012 -0.05858 0.06557 0.06731 0.00000
90 8 H 1S 0.16667 0.13689 -0.07329 -0.15304 0.00000
91 2S 1.14470 0.59280 -0.85541 -0.95417 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
93 3PY 0.12371 0.05333 -0.07443 -0.13302 0.00000
94 3PZ -0.05012 0.05858 0.06557 0.06731 0.00000
95 9 H 1S -0.16667 0.13689 0.07329 -0.15304 0.00000
96 2S -1.14470 0.59280 0.85541 -0.95417 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
98 3PY 0.12371 -0.05333 -0.07443 0.13302 0.00000
99 3PZ -0.05012 -0.05858 0.06557 -0.06731 0.00000
100 10 H 1S 0.16667 -0.13689 0.07329 -0.15304 0.00000
101 2S 1.14470 -0.59280 0.85541 -0.95417 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
103 3PY 0.12371 -0.05333 0.07443 -0.13302 0.00000
104 3PZ 0.05012 0.05858 0.06557 -0.06731 0.00000
51 52 53 54 55
(B1U)--V (AG)--V (B3U)--V (B1U)--V (B2U)--V
Eigenvalues -- 1.07381 1.07693 1.10380 1.10956 1.14433
1 1 C 1S -0.01005 0.00189 0.00000 -0.01713 -0.00439
2 2S -0.65779 0.39460 0.00000 -0.37972 0.38163
3 3S 0.89979 -0.47779 0.00000 4.45496 -1.58400
4 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
5 4PY 0.04072 -0.07681 0.00000 -0.20494 -0.09671
6 4PZ -0.10401 0.21925 0.00000 0.29155 -0.02635
7 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000
8 5PY 0.37640 -0.35454 0.00000 -1.75607 1.14956
9 5PZ 0.31072 -0.63807 0.00000 -2.74077 -0.33486
10 6D 0 0.09659 -0.04134 0.00000 0.14445 0.09028
11 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000
12 6D-1 -0.03418 0.02900 0.00000 0.09380 0.18773
13 6D+2 0.12874 -0.16677 0.00000 -0.09490 0.06168
14 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000
15 2 C 1S -0.01005 0.00189 0.00000 -0.01713 0.00439
16 2S -0.65779 0.39460 0.00000 -0.37972 -0.38163
17 3S 0.89979 -0.47779 0.00000 4.45496 1.58400
18 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
19 4PY -0.04072 0.07681 0.00000 0.20494 -0.09671
20 4PZ -0.10401 0.21925 0.00000 0.29155 0.02635
21 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000
22 5PY -0.37640 0.35454 0.00000 1.75607 1.14956
23 5PZ 0.31072 -0.63807 0.00000 -2.74077 0.33486
24 6D 0 0.09659 -0.04134 0.00000 0.14445 -0.09028
25 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000
26 6D-1 0.03418 -0.02900 0.00000 -0.09380 0.18773
27 6D+2 0.12874 -0.16677 0.00000 -0.09490 -0.06168
28 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000
29 3 C 1S 0.01005 0.00189 0.00000 0.01713 -0.00439
30 2S 0.65779 0.39460 0.00000 0.37972 0.38163
31 3S -0.89979 -0.47779 0.00000 -4.45496 -1.58400
32 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
33 4PY -0.04072 -0.07681 0.00000 0.20494 -0.09671
34 4PZ -0.10401 -0.21925 0.00000 0.29155 0.02635
35 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000
36 5PY -0.37640 -0.35454 0.00000 1.75607 1.14956
37 5PZ 0.31072 0.63807 0.00000 -2.74077 0.33486
38 6D 0 -0.09659 -0.04134 0.00000 -0.14445 0.09028
39 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000
40 6D-1 -0.03418 -0.02900 0.00000 0.09380 -0.18773
41 6D+2 -0.12874 -0.16677 0.00000 0.09490 0.06168
42 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000
43 4 C 1S 0.01005 0.00189 0.00000 0.01713 0.00439
44 2S 0.65779 0.39460 0.00000 0.37972 -0.38163
45 3S -0.89979 -0.47779 0.00000 -4.45496 1.58400
46 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
47 4PY 0.04072 0.07681 0.00000 -0.20494 -0.09671
48 4PZ -0.10401 -0.21925 0.00000 0.29155 -0.02635
49 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000
50 5PY 0.37640 0.35454 0.00000 -1.75607 1.14956
51 5PZ 0.31072 0.63807 0.00000 -2.74077 -0.33486
52 6D 0 -0.09659 -0.04134 0.00000 -0.14445 -0.09028
53 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000
54 6D-1 0.03418 0.02900 0.00000 -0.09380 -0.18773
55 6D+2 -0.12874 -0.16677 0.00000 0.09490 -0.06168
56 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000
57 5 N 1S -0.02682 0.04399 0.00000 0.05982 0.00000
58 2S 0.08806 -0.19680 0.00000 -0.12076 0.00000
59 3S -0.04860 -0.11910 0.00000 -1.85359 0.00000
60 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506
62 4PZ 0.35050 -0.37075 0.00000 -0.02496 0.00000
63 5PX 0.00000 0.00000 1.03015 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 1.70068
65 5PZ -0.88898 1.24755 0.00000 1.51297 0.00000
66 6D 0 -0.06232 0.05368 0.00000 -0.02628 0.00000
67 6D+1 0.00000 0.00000 0.05768 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06272
69 6D+2 0.08180 -0.05688 0.00000 0.01872 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.02682 0.04399 0.00000 -0.05982 0.00000
72 2S -0.08806 -0.19680 0.00000 0.12076 0.00000
73 3S 0.04860 -0.11910 0.00000 1.85359 0.00000
74 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506
76 4PZ 0.35050 0.37075 0.00000 -0.02496 0.00000
77 5PX 0.00000 0.00000 1.03015 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 1.70068
79 5PZ -0.88898 -1.24755 0.00000 1.51297 0.00000
80 6D 0 0.06232 0.05368 0.00000 0.02628 0.00000
81 6D+1 0.00000 0.00000 -0.05768 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.06272
83 6D+2 -0.08180 -0.05688 0.00000 -0.01872 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.02025 0.03467 0.00000 0.43446 -0.26218
86 2S -0.48285 0.36112 0.00000 0.60206 -0.17887
87 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
88 3PY 0.04149 -0.02066 0.00000 0.11115 -0.07560
89 3PZ 0.02054 -0.01964 0.00000 0.07231 0.01225
90 8 H 1S -0.02025 0.03467 0.00000 0.43446 0.26218
91 2S -0.48285 0.36112 0.00000 0.60206 0.17887
92 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
93 3PY -0.04149 0.02066 0.00000 -0.11115 -0.07560
94 3PZ 0.02054 -0.01964 0.00000 0.07231 -0.01225
95 9 H 1S 0.02025 0.03467 0.00000 -0.43446 -0.26218
96 2S 0.48285 0.36112 0.00000 -0.60206 -0.17887
97 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
98 3PY -0.04149 -0.02066 0.00000 -0.11115 -0.07560
99 3PZ 0.02054 0.01964 0.00000 0.07231 -0.01225
100 10 H 1S 0.02025 0.03467 0.00000 -0.43446 0.26218
101 2S 0.48285 0.36112 0.00000 -0.60206 0.17887
102 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
103 3PY 0.04149 0.02066 0.00000 0.11115 -0.07560
104 3PZ 0.02054 0.01964 0.00000 0.07231 0.01225
56 57 58 59 60
(B2G)--V (B3G)--V (B1G)--V (B1G)--V (B1U)--V
Eigenvalues -- 1.16680 1.18292 1.19304 1.25759 1.27572
1 1 C 1S 0.00000 -0.02939 0.00000 0.00000 -0.02045
2 2S 0.00000 -0.81296 0.00000 0.00000 -0.58964
3 3S 0.00000 3.49384 0.00000 0.00000 3.30399
4 4PX 0.10538 0.00000 0.11193 0.11400 0.00000
5 4PY 0.00000 -0.09872 0.00000 0.00000 -0.12472
6 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115
7 5PX -0.61145 0.00000 -0.05146 -0.18599 0.00000
8 5PY 0.00000 1.09549 0.00000 0.00000 1.14416
9 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619
10 6D 0 0.00000 0.13464 0.00000 0.00000 0.02847
11 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000
12 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663
13 6D+2 0.00000 0.08628 0.00000 0.00000 -0.02284
14 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000
15 2 C 1S 0.00000 0.02939 0.00000 0.00000 -0.02045
16 2S 0.00000 0.81296 0.00000 0.00000 -0.58964
17 3S 0.00000 -3.49384 0.00000 0.00000 3.30399
18 4PX 0.10538 0.00000 -0.11193 -0.11400 0.00000
19 4PY 0.00000 -0.09872 0.00000 0.00000 0.12472
20 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115
21 5PX -0.61145 0.00000 0.05146 0.18599 0.00000
22 5PY 0.00000 1.09549 0.00000 0.00000 -1.14416
23 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619
24 6D 0 0.00000 -0.13464 0.00000 0.00000 0.02847
25 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000
26 6D-1 0.00000 -0.04464 0.00000 0.00000 0.07663
27 6D+2 0.00000 -0.08628 0.00000 0.00000 -0.02284
28 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000
29 3 C 1S 0.00000 0.02939 0.00000 0.00000 0.02045
30 2S 0.00000 0.81296 0.00000 0.00000 0.58964
31 3S 0.00000 -3.49384 0.00000 0.00000 -3.30399
32 4PX -0.10538 0.00000 0.11193 0.11400 0.00000
33 4PY 0.00000 0.09872 0.00000 0.00000 0.12472
34 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115
35 5PX 0.61145 0.00000 -0.05146 -0.18599 0.00000
36 5PY 0.00000 -1.09549 0.00000 0.00000 -1.14416
37 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619
38 6D 0 0.00000 -0.13464 0.00000 0.00000 -0.02847
39 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000
40 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663
41 6D+2 0.00000 -0.08628 0.00000 0.00000 0.02284
42 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000
43 4 C 1S 0.00000 -0.02939 0.00000 0.00000 0.02045
44 2S 0.00000 -0.81296 0.00000 0.00000 0.58964
45 3S 0.00000 3.49384 0.00000 0.00000 -3.30399
46 4PX -0.10538 0.00000 -0.11193 -0.11400 0.00000
47 4PY 0.00000 0.09872 0.00000 0.00000 -0.12472
48 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115
49 5PX 0.61145 0.00000 0.05146 0.18599 0.00000
50 5PY 0.00000 -1.09549 0.00000 0.00000 1.14416
51 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619
52 6D 0 0.00000 0.13464 0.00000 0.00000 -0.02847
53 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000
54 6D-1 0.00000 -0.04464 0.00000 0.00000 0.07663
55 6D+2 0.00000 0.08628 0.00000 0.00000 0.02284
56 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00356
58 2S 0.00000 0.00000 0.00000 0.00000 0.00912
59 3S 0.00000 0.00000 0.00000 0.00000 0.26848
60 4PX -0.70186 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.02987 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.42817
63 5PX 1.17732 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.26574 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.80206
66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00878
67 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00580
70 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00356
72 2S 0.00000 0.00000 0.00000 0.00000 -0.00912
73 3S 0.00000 0.00000 0.00000 0.00000 -0.26848
74 4PX 0.70186 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.02987 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.42817
77 5PX -1.17732 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.26574 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.80206
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00878
81 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00580
84 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000
85 7 H 1S 0.00000 -0.43458 0.00000 0.00000 -0.46686
86 2S 0.00000 -0.53184 0.00000 0.00000 -0.50344
87 3PX -0.08328 0.00000 0.08470 0.19774 0.00000
88 3PY 0.00000 0.05499 0.00000 0.00000 0.06734
89 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123
90 8 H 1S 0.00000 0.43458 0.00000 0.00000 -0.46686
91 2S 0.00000 0.53184 0.00000 0.00000 -0.50344
92 3PX -0.08328 0.00000 -0.08470 -0.19774 0.00000
93 3PY 0.00000 0.05499 0.00000 0.00000 -0.06734
94 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123
95 9 H 1S 0.00000 0.43458 0.00000 0.00000 0.46686
96 2S 0.00000 0.53184 0.00000 0.00000 0.50344
97 3PX 0.08328 0.00000 0.08470 0.19774 0.00000
98 3PY 0.00000 -0.05499 0.00000 0.00000 -0.06734
99 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123
100 10 H 1S 0.00000 -0.43458 0.00000 0.00000 0.46686
101 2S 0.00000 -0.53184 0.00000 0.00000 0.50344
102 3PX 0.08328 0.00000 -0.08470 -0.19774 0.00000
103 3PY 0.00000 -0.05499 0.00000 0.00000 0.06734
104 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123
61 62 63 64 65
(B3G)--V (B2U)--V (AU)--V (B2G)--V (B3U)--V
Eigenvalues -- 1.31985 1.37971 1.39634 1.41295 1.42795
1 1 C 1S 0.00997 -0.00748 0.00000 0.00000 0.00000
2 2S 0.36860 -0.41602 0.00000 0.00000 0.00000
3 3S -3.53716 -1.62623 0.00000 0.00000 0.00000
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84 6D-2 0.00000 0.00000 0.14715 0.00000 0.00000
85 7 H 1S -0.34767 0.46610 0.00000 0.00000 0.00000
86 2S -0.57442 0.48530 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.26809 -0.20752 0.07647
88 3PY -0.06284 0.02030 0.00000 0.00000 0.00000
89 3PZ -0.00713 -0.00547 0.00000 0.00000 0.00000
90 8 H 1S 0.34767 -0.46610 0.00000 0.00000 0.00000
91 2S 0.57442 -0.48530 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 -0.26809 -0.20752 0.07647
93 3PY -0.06284 0.02030 0.00000 0.00000 0.00000
94 3PZ 0.00713 0.00547 0.00000 0.00000 0.00000
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96 2S 0.57442 0.48530 0.00000 0.00000 0.00000
97 3PX 0.00000 0.00000 -0.26809 0.20752 0.07647
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101 2S -0.57442 -0.48530 0.00000 0.00000 0.00000
102 3PX 0.00000 0.00000 0.26809 0.20752 0.07647
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66 67 68 69 70
(AG)--V (B3G)--V (AG)--V (B2U)--V (AG)--V
Eigenvalues -- 1.52194 1.58356 1.62682 1.74271 1.80678
1 1 C 1S -0.02646 -0.05097 0.01312 -0.00851 0.01419
2 2S -0.23395 -0.59286 0.18600 0.08530 -0.12382
3 3S 0.37237 3.09216 -1.16040 0.21261 -0.47145
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.14538 0.19655 0.13342 0.03282 0.12881
6 4PZ -0.04070 -0.14335 -0.17474 -0.11831 -0.01600
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8 5PY 0.48440 -2.27873 0.56107 -0.36933 0.31907
9 5PZ 0.42031 -2.75502 -0.15574 0.37878 -0.52914
10 6D 0 0.07588 0.05698 -0.05960 -0.25278 0.04116
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.22303 0.22328 0.20349 -0.03065 0.24443
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14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02646 0.05097 0.01312 0.00851 0.01419
16 2S -0.23395 0.59286 0.18600 -0.08530 -0.12382
17 3S 0.37237 -3.09216 -1.16040 -0.21261 -0.47145
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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20 4PZ -0.04070 0.14335 -0.17474 0.11831 -0.01600
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22 5PY -0.48440 -2.27873 -0.56107 -0.36933 -0.31907
23 5PZ 0.42031 2.75502 -0.15574 -0.37878 -0.52914
24 6D 0 0.07588 -0.05698 -0.05960 0.25278 0.04116
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28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02646 0.05097 0.01312 -0.00851 0.01419
30 2S -0.23395 0.59286 0.18600 0.08530 -0.12382
31 3S 0.37237 -3.09216 -1.16040 0.21261 -0.47145
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.14538 -0.19655 0.13342 0.03282 0.12881
34 4PZ 0.04070 -0.14335 0.17474 0.11831 0.01600
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36 5PY 0.48440 2.27873 0.56107 -0.36933 0.31907
37 5PZ -0.42031 -2.75502 0.15574 -0.37878 0.52914
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40 6D-1 -0.22303 0.22328 -0.20349 0.03065 -0.24443
41 6D+2 -0.32349 -0.09086 0.26967 -0.21886 0.19166
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02646 -0.05097 0.01312 0.00851 0.01419
44 2S -0.23395 -0.59286 0.18600 -0.08530 -0.12382
45 3S 0.37237 3.09216 -1.16040 -0.21261 -0.47145
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47 4PY -0.14538 -0.19655 -0.13342 0.03282 -0.12881
48 4PZ 0.04070 0.14335 0.17474 -0.11831 0.01600
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.48440 2.27873 -0.56107 -0.36933 -0.31907
51 5PZ -0.42031 2.75502 0.15574 0.37878 0.52914
52 6D 0 0.07588 0.05698 -0.05960 0.25278 0.04116
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.22303 0.22328 0.20349 0.03065 0.24443
55 6D+2 -0.32349 0.09086 0.26967 0.21886 0.19166
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692
58 2S -0.38317 0.00000 -0.98064 0.00000 0.26264
59 3S 0.78473 0.00000 3.17477 0.00000 1.10107
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.25729 0.00000 -0.28501 0.00000
62 4PZ 0.20857 0.00000 -0.16574 0.00000 -0.33148
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 1.23648 0.00000 0.12652 0.00000
65 5PZ -0.72784 0.00000 -0.78138 0.00000 0.06496
66 6D 0 0.07576 0.00000 -0.09222 0.00000 0.10959
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69 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692
72 2S -0.38317 0.00000 -0.98064 0.00000 0.26264
73 3S 0.78473 0.00000 3.17477 0.00000 1.10107
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.25729 0.00000 -0.28501 0.00000
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81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.60519 0.54028 0.04181 -0.09718 -0.02017
86 2S -0.19565 1.03355 -0.02109 0.12127 0.04021
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.07810 0.13248 0.03000 0.13912 -0.25670
89 3PZ -0.03796 0.07352 -0.12935 -0.33518 0.31833
90 8 H 1S -0.60519 -0.54028 0.04181 0.09718 -0.02017
91 2S -0.19565 -1.03355 -0.02109 -0.12127 0.04021
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.07810 0.13248 -0.03000 0.13912 0.25670
94 3PZ -0.03796 -0.07352 -0.12935 0.33518 0.31833
95 9 H 1S -0.60519 -0.54028 0.04181 -0.09718 -0.02017
96 2S -0.19565 -1.03355 -0.02109 0.12127 0.04021
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.07810 -0.13248 0.03000 0.13912 -0.25670
99 3PZ 0.03796 0.07352 0.12935 0.33518 -0.31833
100 10 H 1S -0.60519 0.54028 0.04181 0.09718 -0.02017
101 2S -0.19565 1.03355 -0.02109 -0.12127 0.04021
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.07810 -0.13248 -0.03000 0.13912 0.25670
104 3PZ 0.03796 -0.07352 0.12935 -0.33518 -0.31833
71 72 73 74 75
(AU)--V (B1U)--V (B3G)--V (AG)--V (B3U)--V
Eigenvalues -- 1.82223 1.82529 1.84134 1.88793 1.90607
1 1 C 1S 0.00000 -0.00673 -0.00836 -0.01387 0.00000
2 2S 0.00000 -0.18270 0.20034 -0.40728 0.00000
3 3S 0.00000 1.08134 0.48582 -0.33937 0.00000
4 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418
5 4PY 0.00000 0.10384 0.06298 0.07851 0.00000
6 4PZ 0.00000 -0.02006 -0.32967 0.15513 0.00000
7 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632
8 5PY 0.00000 1.11472 1.35092 0.09515 0.00000
9 5PZ 0.00000 -1.40862 -1.15687 -0.54153 0.00000
10 6D 0 0.00000 -0.01621 0.18948 0.39542 0.00000
11 6D+1 0.48182 0.00000 0.00000 0.00000 -0.24814
12 6D-1 0.00000 0.27675 0.07171 -0.10106 0.00000
13 6D+2 0.00000 0.14255 0.16162 -0.03037 0.00000
14 6D-2 -0.07227 0.00000 0.00000 0.00000 -0.17601
15 2 C 1S 0.00000 -0.00673 0.00836 -0.01387 0.00000
16 2S 0.00000 -0.18270 -0.20034 -0.40728 0.00000
17 3S 0.00000 1.08134 -0.48582 -0.33937 0.00000
18 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418
19 4PY 0.00000 -0.10384 0.06298 -0.07851 0.00000
20 4PZ 0.00000 -0.02006 0.32967 0.15513 0.00000
21 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632
22 5PY 0.00000 -1.11472 1.35092 -0.09515 0.00000
23 5PZ 0.00000 -1.40862 1.15687 -0.54153 0.00000
24 6D 0 0.00000 -0.01621 -0.18948 0.39542 0.00000
25 6D+1 -0.48182 0.00000 0.00000 0.00000 -0.24814
26 6D-1 0.00000 -0.27675 0.07171 0.10106 0.00000
27 6D+2 0.00000 0.14255 -0.16162 -0.03037 0.00000
28 6D-2 -0.07227 0.00000 0.00000 0.00000 0.17601
29 3 C 1S 0.00000 0.00673 0.00836 -0.01387 0.00000
30 2S 0.00000 0.18270 -0.20034 -0.40728 0.00000
31 3S 0.00000 -1.08134 -0.48582 -0.33937 0.00000
32 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418
33 4PY 0.00000 -0.10384 -0.06298 0.07851 0.00000
34 4PZ 0.00000 -0.02006 -0.32967 -0.15513 0.00000
35 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632
36 5PY 0.00000 -1.11472 -1.35092 0.09515 0.00000
37 5PZ 0.00000 -1.40862 -1.15687 0.54153 0.00000
38 6D 0 0.00000 0.01621 -0.18948 0.39542 0.00000
39 6D+1 0.48182 0.00000 0.00000 0.00000 0.24814
40 6D-1 0.00000 0.27675 0.07171 0.10106 0.00000
41 6D+2 0.00000 -0.14255 -0.16162 -0.03037 0.00000
42 6D-2 0.07227 0.00000 0.00000 0.00000 -0.17601
43 4 C 1S 0.00000 0.00673 -0.00836 -0.01387 0.00000
44 2S 0.00000 0.18270 0.20034 -0.40728 0.00000
45 3S 0.00000 -1.08134 0.48582 -0.33937 0.00000
46 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418
47 4PY 0.00000 0.10384 -0.06298 -0.07851 0.00000
48 4PZ 0.00000 -0.02006 0.32967 -0.15513 0.00000
49 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632
50 5PY 0.00000 1.11472 -1.35092 -0.09515 0.00000
51 5PZ 0.00000 -1.40862 1.15687 0.54153 0.00000
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53 6D+1 -0.48182 0.00000 0.00000 0.00000 0.24814
54 6D-1 0.00000 -0.27675 0.07171 -0.10106 0.00000
55 6D+2 0.00000 -0.14255 0.16162 -0.03037 0.00000
56 6D-2 0.07227 0.00000 0.00000 0.00000 0.17601
57 5 N 1S 0.00000 -0.03994 0.00000 -0.01781 0.00000
58 2S 0.00000 -0.24503 0.00000 -0.65506 0.00000
59 3S 0.00000 2.43099 0.00000 1.40976 0.00000
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61 4PY 0.00000 0.00000 0.25662 0.00000 0.00000
62 4PZ 0.00000 -0.23206 0.00000 -0.12541 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.24494
64 5PY 0.00000 0.00000 0.62050 0.00000 0.00000
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67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.12013
68 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000
69 6D+2 0.00000 0.06255 0.00000 -0.02244 0.00000
70 6D-2 0.25234 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.03994 0.00000 -0.01781 0.00000
72 2S 0.00000 0.24503 0.00000 -0.65506 0.00000
73 3S 0.00000 -2.43099 0.00000 1.40976 0.00000
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75 4PY 0.00000 0.00000 -0.25662 0.00000 0.00000
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78 5PY 0.00000 0.00000 -0.62050 0.00000 0.00000
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81 6D+1 0.00000 0.00000 0.00000 0.00000 0.12013
82 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000
83 6D+2 0.00000 -0.06255 0.00000 -0.02244 0.00000
84 6D-2 -0.25234 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.26448 -0.14145 0.19105 0.00000
86 2S 0.00000 0.00424 -0.15244 -0.01347 0.00000
87 3PX 0.27567 0.00000 0.00000 0.00000 0.55426
88 3PY 0.00000 -0.23099 -0.20108 0.01678 0.00000
89 3PZ 0.00000 0.36102 0.42342 0.10931 0.00000
90 8 H 1S 0.00000 -0.26448 0.14145 0.19105 0.00000
91 2S 0.00000 0.00424 0.15244 -0.01347 0.00000
92 3PX -0.27567 0.00000 0.00000 0.00000 0.55426
93 3PY 0.00000 0.23099 -0.20108 -0.01678 0.00000
94 3PZ 0.00000 0.36102 -0.42342 0.10931 0.00000
95 9 H 1S 0.00000 0.26448 0.14145 0.19105 0.00000
96 2S 0.00000 -0.00424 0.15244 -0.01347 0.00000
97 3PX -0.27567 0.00000 0.00000 0.00000 0.55426
98 3PY 0.00000 0.23099 0.20108 0.01678 0.00000
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100 10 H 1S 0.00000 0.26448 -0.14145 0.19105 0.00000
101 2S 0.00000 -0.00424 -0.15244 -0.01347 0.00000
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103 3PY 0.00000 -0.23099 0.20108 -0.01678 0.00000
104 3PZ 0.00000 0.36102 -0.42342 -0.10931 0.00000
76 77 78 79 80
(B1U)--V (B2U)--V (B2G)--V (B1G)--V (B1U)--V
Eigenvalues -- 1.91577 1.91778 1.96183 1.97165 2.02626
1 1 C 1S 0.03471 -0.01936 0.00000 0.00000 0.02719
2 2S 0.41795 -0.41856 0.00000 0.00000 -0.02968
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5 4PY 0.12800 0.05630 0.00000 0.00000 0.00268
6 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422
7 5PX 0.00000 0.00000 -0.42979 -0.06845 0.00000
8 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350
9 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622
10 6D 0 0.00793 0.03456 0.00000 0.00000 -0.16530
11 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000
12 6D-1 -0.06520 0.26820 0.00000 0.00000 0.24232
13 6D+2 0.37711 -0.30590 0.00000 0.00000 0.00208
14 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000
15 2 C 1S 0.03471 0.01936 0.00000 0.00000 0.02719
16 2S 0.41795 0.41856 0.00000 0.00000 -0.02968
17 3S -2.94804 -0.79153 0.00000 0.00000 -4.05778
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19 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268
20 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422
21 5PX 0.00000 0.00000 -0.42979 0.06845 0.00000
22 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350
23 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622
24 6D 0 0.00793 -0.03456 0.00000 0.00000 -0.16530
25 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000
26 6D-1 0.06520 0.26820 0.00000 0.00000 -0.24232
27 6D+2 0.37711 0.30590 0.00000 0.00000 0.00208
28 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000
29 3 C 1S -0.03471 -0.01936 0.00000 0.00000 -0.02719
30 2S -0.41795 -0.41856 0.00000 0.00000 0.02968
31 3S 2.94804 0.79153 0.00000 0.00000 4.05778
32 4PX 0.00000 0.00000 0.14104 -0.11845 0.00000
33 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268
34 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422
35 5PX 0.00000 0.00000 0.42979 -0.06845 0.00000
36 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350
37 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622
38 6D 0 -0.00793 0.03456 0.00000 0.00000 0.16530
39 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000
40 6D-1 -0.06520 -0.26820 0.00000 0.00000 0.24232
41 6D+2 -0.37711 -0.30590 0.00000 0.00000 -0.00208
42 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000
43 4 C 1S -0.03471 0.01936 0.00000 0.00000 -0.02719
44 2S -0.41795 0.41856 0.00000 0.00000 0.02968
45 3S 2.94804 -0.79153 0.00000 0.00000 4.05778
46 4PX 0.00000 0.00000 0.14104 0.11845 0.00000
47 4PY 0.12800 0.05630 0.00000 0.00000 0.00268
48 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422
49 5PX 0.00000 0.00000 0.42979 0.06845 0.00000
50 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350
51 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622
52 6D 0 -0.00793 -0.03456 0.00000 0.00000 0.16530
53 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000
54 6D-1 0.06520 -0.26820 0.00000 0.00000 -0.24232
55 6D+2 -0.37711 0.30590 0.00000 0.00000 -0.00208
56 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000
57 5 N 1S -0.04689 0.00000 0.00000 0.00000 -0.04963
58 2S -0.79987 0.00000 0.00000 0.00000 -1.15514
59 3S 3.57192 0.00000 0.00000 0.00000 4.27783
60 4PX 0.00000 0.00000 -0.25919 0.00000 0.00000
61 4PY 0.00000 0.30872 0.00000 0.00000 0.00000
62 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476
63 5PX 0.00000 0.00000 0.32744 0.00000 0.00000
64 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000
65 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321
66 6D 0 -0.29118 0.00000 0.00000 0.00000 0.07001
67 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000
68 6D-1 0.00000 0.05666 0.00000 0.00000 0.00000
69 6D+2 0.11080 0.00000 0.00000 0.00000 0.16694
70 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000
71 6 N 1S 0.04689 0.00000 0.00000 0.00000 0.04963
72 2S 0.79987 0.00000 0.00000 0.00000 1.15514
73 3S -3.57192 0.00000 0.00000 0.00000 -4.27783
74 4PX 0.00000 0.00000 0.25919 0.00000 0.00000
75 4PY 0.00000 0.30872 0.00000 0.00000 0.00000
76 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476
77 5PX 0.00000 0.00000 -0.32744 0.00000 0.00000
78 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000
79 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321
80 6D 0 0.29118 0.00000 0.00000 0.00000 -0.07001
81 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000
82 6D-1 0.00000 -0.05666 0.00000 0.00000 0.00000
83 6D+2 -0.11080 0.00000 0.00000 0.00000 -0.16694
84 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000
85 7 H 1S 0.24509 -0.31256 0.00000 0.00000 -0.29355
86 2S -0.28105 0.14365 0.00000 0.00000 -0.51124
87 3PX 0.00000 0.00000 0.43371 0.54886 0.00000
88 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697
89 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976
90 8 H 1S 0.24509 0.31256 0.00000 0.00000 -0.29355
91 2S -0.28105 -0.14365 0.00000 0.00000 -0.51124
92 3PX 0.00000 0.00000 0.43371 -0.54886 0.00000
93 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697
94 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976
95 9 H 1S -0.24509 -0.31256 0.00000 0.00000 0.29355
96 2S 0.28105 0.14365 0.00000 0.00000 0.51124
97 3PX 0.00000 0.00000 -0.43371 0.54886 0.00000
98 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697
99 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976
100 10 H 1S -0.24509 0.31256 0.00000 0.00000 0.29355
101 2S 0.28105 -0.14365 0.00000 0.00000 0.51124
102 3PX 0.00000 0.00000 -0.43371 -0.54886 0.00000
103 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697
104 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976
81 82 83 84 85
(B2G)--V (B2U)--V (B1U)--V (AG)--V (B3G)--V
Eigenvalues -- 2.10921 2.12410 2.20956 2.23138 2.26127
1 1 C 1S 0.00000 0.05795 -0.05030 -0.00446 -0.07259
2 2S 0.00000 0.52854 -0.09760 0.31482 -0.50546
3 3S 0.00000 -0.37199 2.52090 -0.31349 3.80673
4 4PX -0.08374 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00297 0.04701 -0.09164 -0.21987
6 4PZ 0.00000 -0.23833 -0.60537 0.03982 -0.42414
7 5PX 0.14501 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.83160 0.12629 0.16577 -1.19164
9 5PZ 0.00000 0.61731 -1.59431 -0.08795 -1.67066
10 6D 0 0.00000 -0.12741 0.71760 -0.22965 0.46630
11 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.31150 0.05277 -0.29785 0.14500
13 6D+2 0.00000 0.44089 -0.23190 -0.18667 -0.38562
14 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.05795 -0.05030 -0.00446 0.07259
16 2S 0.00000 -0.52854 -0.09760 0.31482 0.50546
17 3S 0.00000 0.37199 2.52090 -0.31349 -3.80673
18 4PX -0.08374 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00297 -0.04701 0.09164 -0.21987
20 4PZ 0.00000 0.23833 -0.60537 0.03982 0.42414
21 5PX 0.14501 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.83160 -0.12629 -0.16577 -1.19164
23 5PZ 0.00000 -0.61731 -1.59431 -0.08795 1.67066
24 6D 0 0.00000 0.12741 0.71760 -0.22965 -0.46630
25 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.31150 -0.05277 0.29785 0.14500
27 6D+2 0.00000 -0.44089 -0.23190 -0.18667 0.38562
28 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.05795 0.05030 -0.00446 0.07259
30 2S 0.00000 0.52854 0.09760 0.31482 0.50546
31 3S 0.00000 -0.37199 -2.52090 -0.31349 -3.80673
32 4PX 0.08374 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00297 -0.04701 -0.09164 0.21987
34 4PZ 0.00000 0.23833 -0.60537 -0.03982 -0.42414
35 5PX -0.14501 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.83160 -0.12629 0.16577 1.19164
37 5PZ 0.00000 -0.61731 -1.59431 0.08795 -1.67066
38 6D 0 0.00000 -0.12741 -0.71760 -0.22965 -0.46630
39 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.31150 0.05277 0.29785 0.14500
41 6D+2 0.00000 0.44089 0.23190 -0.18667 0.38562
42 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.05795 0.05030 -0.00446 -0.07259
44 2S 0.00000 -0.52854 0.09760 0.31482 -0.50546
45 3S 0.00000 0.37199 -2.52090 -0.31349 3.80673
46 4PX 0.08374 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00297 0.04701 0.09164 0.21987
48 4PZ 0.00000 -0.23833 -0.60537 -0.03982 0.42414
49 5PX -0.14501 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.83160 0.12629 -0.16577 1.19164
51 5PZ 0.00000 0.61731 -1.59431 0.08795 1.67066
52 6D 0 0.00000 0.12741 -0.71760 -0.22965 0.46630
53 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 -0.31150 -0.05277 -0.29785 0.14500
55 6D+2 0.00000 -0.44089 0.23190 -0.18667 -0.38562
56 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 -0.01461 0.00408 0.00000
58 2S 0.00000 0.00000 -0.51905 -0.75036 0.00000
59 3S 0.00000 0.00000 0.89878 0.84681 0.00000
60 4PX -0.04796 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.58587 0.00000 0.00000 -0.15400
62 4PZ 0.00000 0.00000 -0.04733 0.35284 0.00000
63 5PX -0.37125 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.29098 0.00000 0.00000 -0.33581
65 5PZ 0.00000 0.00000 0.06079 -0.24651 0.00000
66 6D 0 0.00000 0.00000 -0.07901 0.13620 0.00000
67 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.08422 0.00000 0.00000 0.09990
69 6D+2 0.00000 0.00000 -0.09028 0.24613 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.01461 0.00408 0.00000
72 2S 0.00000 0.00000 0.51905 -0.75036 0.00000
73 3S 0.00000 0.00000 -0.89878 0.84681 0.00000
74 4PX 0.04796 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.58587 0.00000 0.00000 0.15400
76 4PZ 0.00000 0.00000 -0.04733 -0.35284 0.00000
77 5PX 0.37125 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.29098 0.00000 0.00000 0.33581
79 5PZ 0.00000 0.00000 0.06079 0.24651 0.00000
80 6D 0 0.00000 0.00000 0.07901 0.13620 0.00000
81 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.08422 0.00000 0.00000 0.09990
83 6D+2 0.00000 0.00000 0.09028 0.24613 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.17578 -0.15740 0.01518 -0.06267
86 2S 0.00000 -0.34412 0.20284 -0.04759 0.61420
87 3PX -0.30290 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.03474 -0.07878 -0.07386 -0.27836
89 3PZ 0.00000 -0.19996 -0.01834 0.40471 -0.16425
90 8 H 1S 0.00000 0.17578 -0.15740 0.01518 0.06267
91 2S 0.00000 0.34412 0.20284 -0.04759 -0.61420
92 3PX -0.30290 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.03474 0.07878 0.07386 -0.27836
94 3PZ 0.00000 0.19996 -0.01834 0.40471 0.16425
95 9 H 1S 0.00000 -0.17578 0.15740 0.01518 0.06267
96 2S 0.00000 -0.34412 -0.20284 -0.04759 -0.61420
97 3PX 0.30290 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.03474 0.07878 -0.07386 0.27836
99 3PZ 0.00000 0.19996 -0.01834 -0.40471 -0.16425
100 10 H 1S 0.00000 0.17578 0.15740 0.01518 -0.06267
101 2S 0.00000 0.34412 -0.20284 -0.04759 0.61420
102 3PX 0.30290 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.03474 -0.07878 0.07386 0.27836
104 3PZ 0.00000 -0.19996 -0.01834 -0.40471 0.16425
86 87 88 89 90
(AU)--V (B2U)--V (B3U)--V (B3G)--V (AG)--V
Eigenvalues -- 2.27814 2.34749 2.44763 2.47070 2.52761
1 1 C 1S 0.00000 0.03426 0.00000 -0.03862 -0.00323
2 2S 0.00000 0.21039 0.00000 0.50119 0.06792
3 3S 0.00000 -1.61213 0.00000 2.20401 -0.01951
4 4PX 0.01517 0.00000 0.07429 0.00000 0.00000
5 4PY 0.00000 0.08650 0.00000 0.10619 0.57224
6 4PZ 0.00000 -0.36216 0.00000 -0.22699 0.08854
7 5PX 0.00999 0.00000 0.11082 0.00000 0.00000
8 5PY 0.00000 0.52895 0.00000 -1.46012 0.43417
9 5PZ 0.00000 -0.56890 0.00000 0.48110 0.17056
10 6D 0 0.00000 -0.49634 0.00000 0.68636 0.07765
11 6D+1 -0.44282 0.00000 0.05733 0.00000 0.00000
12 6D-1 0.00000 -0.02218 0.00000 -0.29716 0.24418
13 6D+2 0.00000 0.03184 0.00000 -0.20087 0.06568
14 6D-2 -0.48402 0.00000 -0.34127 0.00000 0.00000
15 2 C 1S 0.00000 -0.03426 0.00000 0.03862 -0.00323
16 2S 0.00000 -0.21039 0.00000 -0.50119 0.06792
17 3S 0.00000 1.61213 0.00000 -2.20401 -0.01951
18 4PX -0.01517 0.00000 0.07429 0.00000 0.00000
19 4PY 0.00000 0.08650 0.00000 0.10619 -0.57224
20 4PZ 0.00000 0.36216 0.00000 0.22699 0.08854
21 5PX -0.00999 0.00000 0.11082 0.00000 0.00000
22 5PY 0.00000 0.52895 0.00000 -1.46012 -0.43417
23 5PZ 0.00000 0.56890 0.00000 -0.48110 0.17056
24 6D 0 0.00000 0.49634 0.00000 -0.68636 0.07765
25 6D+1 0.44282 0.00000 0.05733 0.00000 0.00000
26 6D-1 0.00000 -0.02218 0.00000 -0.29716 -0.24418
27 6D+2 0.00000 -0.03184 0.00000 0.20087 0.06568
28 6D-2 -0.48402 0.00000 0.34127 0.00000 0.00000
29 3 C 1S 0.00000 0.03426 0.00000 0.03862 -0.00323
30 2S 0.00000 0.21039 0.00000 -0.50119 0.06792
31 3S 0.00000 -1.61213 0.00000 -2.20401 -0.01951
32 4PX -0.01517 0.00000 0.07429 0.00000 0.00000
33 4PY 0.00000 0.08650 0.00000 -0.10619 0.57224
34 4PZ 0.00000 0.36216 0.00000 -0.22699 -0.08854
35 5PX -0.00999 0.00000 0.11082 0.00000 0.00000
36 5PY 0.00000 0.52895 0.00000 1.46012 0.43417
37 5PZ 0.00000 0.56890 0.00000 0.48110 -0.17056
38 6D 0 0.00000 -0.49634 0.00000 -0.68636 0.07765
39 6D+1 -0.44282 0.00000 -0.05733 0.00000 0.00000
40 6D-1 0.00000 0.02218 0.00000 -0.29716 -0.24418
41 6D+2 0.00000 0.03184 0.00000 0.20087 0.06568
42 6D-2 0.48402 0.00000 -0.34127 0.00000 0.00000
43 4 C 1S 0.00000 -0.03426 0.00000 -0.03862 -0.00323
44 2S 0.00000 -0.21039 0.00000 0.50119 0.06792
45 3S 0.00000 1.61213 0.00000 2.20401 -0.01951
46 4PX 0.01517 0.00000 0.07429 0.00000 0.00000
47 4PY 0.00000 0.08650 0.00000 -0.10619 -0.57224
48 4PZ 0.00000 -0.36216 0.00000 0.22699 -0.08854
49 5PX 0.00999 0.00000 0.11082 0.00000 0.00000
50 5PY 0.00000 0.52895 0.00000 1.46012 -0.43417
51 5PZ 0.00000 -0.56890 0.00000 -0.48110 -0.17056
52 6D 0 0.00000 0.49634 0.00000 0.68636 0.07765
53 6D+1 0.44282 0.00000 -0.05733 0.00000 0.00000
54 6D-1 0.00000 0.02218 0.00000 -0.29716 0.24418
55 6D+2 0.00000 -0.03184 0.00000 -0.20087 0.06568
56 6D-2 0.48402 0.00000 0.34127 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513
58 2S 0.00000 0.00000 0.00000 0.00000 -0.31777
59 3S 0.00000 0.00000 0.00000 0.00000 1.44176
60 4PX 0.00000 0.00000 0.02198 0.00000 0.00000
61 4PY 0.00000 -0.08083 0.00000 -0.22484 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09092
63 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000
64 5PY 0.00000 1.62168 0.00000 -1.79240 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.70263
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261
67 6D+1 0.00000 0.00000 0.74745 0.00000 0.00000
68 6D-1 0.00000 -0.19901 0.00000 0.16473 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270
70 6D-2 -0.03883 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513
72 2S 0.00000 0.00000 0.00000 0.00000 -0.31777
73 3S 0.00000 0.00000 0.00000 0.00000 1.44176
74 4PX 0.00000 0.00000 0.02198 0.00000 0.00000
75 4PY 0.00000 -0.08083 0.00000 0.22484 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.09092
77 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000
78 5PY 0.00000 1.62168 0.00000 1.79240 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.70263
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261
81 6D+1 0.00000 0.00000 -0.74745 0.00000 0.00000
82 6D-1 0.00000 0.19901 0.00000 0.16473 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270
84 6D-2 0.03883 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.14931 0.00000 -0.07939 -0.44087
86 2S 0.00000 0.07403 0.00000 -0.03573 -0.32446
87 3PX 0.48653 0.00000 0.12457 0.00000 0.00000
88 3PY 0.00000 -0.31931 0.00000 0.44295 0.53307
89 3PZ 0.00000 0.36585 0.00000 0.00681 0.19953
90 8 H 1S 0.00000 -0.14931 0.00000 0.07939 -0.44087
91 2S 0.00000 -0.07403 0.00000 0.03573 -0.32446
92 3PX -0.48653 0.00000 0.12457 0.00000 0.00000
93 3PY 0.00000 -0.31931 0.00000 0.44295 -0.53307
94 3PZ 0.00000 -0.36585 0.00000 -0.00681 0.19953
95 9 H 1S 0.00000 0.14931 0.00000 0.07939 -0.44087
96 2S 0.00000 0.07403 0.00000 0.03573 -0.32446
97 3PX -0.48653 0.00000 0.12457 0.00000 0.00000
98 3PY 0.00000 -0.31931 0.00000 -0.44295 0.53307
99 3PZ 0.00000 -0.36585 0.00000 0.00681 -0.19953
100 10 H 1S 0.00000 -0.14931 0.00000 -0.07939 -0.44087
101 2S 0.00000 -0.07403 0.00000 -0.03573 -0.32446
102 3PX 0.48653 0.00000 0.12457 0.00000 0.00000
103 3PY 0.00000 -0.31931 0.00000 -0.44295 -0.53307
104 3PZ 0.00000 0.36585 0.00000 -0.00681 -0.19953
91 92 93 94 95
(B1U)--V (B1G)--V (B2G)--V (B2U)--V (B3G)--V
Eigenvalues -- 2.53877 2.54889 2.69978 2.81791 2.85145
1 1 C 1S 0.00155 0.00000 0.00000 0.00224 -0.05603
2 2S 0.15242 0.00000 0.00000 -0.47737 -0.59164
3 3S -1.07487 0.00000 0.00000 -0.47077 1.90273
4 4PX 0.00000 -0.15778 0.06884 0.00000 0.00000
5 4PY 0.58048 0.00000 0.00000 -0.52835 0.41430
6 4PZ 0.10219 0.00000 0.00000 -0.26011 0.06548
7 5PX 0.00000 -0.08306 0.21589 0.00000 0.00000
8 5PY 0.55959 0.00000 0.00000 -0.37703 0.52714
9 5PZ 0.67657 0.00000 0.00000 -0.22026 -1.89844
10 6D 0 0.09674 0.00000 0.00000 0.16796 -0.22168
11 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000
12 6D-1 0.18409 0.00000 0.00000 -0.39789 -0.19538
13 6D+2 -0.00779 0.00000 0.00000 0.35134 -0.45089
14 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000
15 2 C 1S 0.00155 0.00000 0.00000 -0.00224 0.05603
16 2S 0.15242 0.00000 0.00000 0.47737 0.59164
17 3S -1.07487 0.00000 0.00000 0.47077 -1.90273
18 4PX 0.00000 0.15778 0.06884 0.00000 0.00000
19 4PY -0.58048 0.00000 0.00000 -0.52835 0.41430
20 4PZ 0.10219 0.00000 0.00000 0.26011 -0.06548
21 5PX 0.00000 0.08306 0.21589 0.00000 0.00000
22 5PY -0.55959 0.00000 0.00000 -0.37703 0.52714
23 5PZ 0.67657 0.00000 0.00000 0.22026 1.89844
24 6D 0 0.09674 0.00000 0.00000 -0.16796 0.22168
25 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000
26 6D-1 -0.18409 0.00000 0.00000 -0.39789 -0.19538
27 6D+2 -0.00779 0.00000 0.00000 -0.35134 0.45089
28 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000
29 3 C 1S -0.00155 0.00000 0.00000 0.00224 0.05603
30 2S -0.15242 0.00000 0.00000 -0.47737 0.59164
31 3S 1.07487 0.00000 0.00000 -0.47077 -1.90273
32 4PX 0.00000 -0.15778 -0.06884 0.00000 0.00000
33 4PY -0.58048 0.00000 0.00000 -0.52835 -0.41430
34 4PZ 0.10219 0.00000 0.00000 0.26011 0.06548
35 5PX 0.00000 -0.08306 -0.21589 0.00000 0.00000
36 5PY -0.55959 0.00000 0.00000 -0.37703 -0.52714
37 5PZ 0.67657 0.00000 0.00000 0.22026 -1.89844
38 6D 0 -0.09674 0.00000 0.00000 0.16796 0.22168
39 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000
40 6D-1 0.18409 0.00000 0.00000 0.39789 -0.19538
41 6D+2 0.00779 0.00000 0.00000 0.35134 0.45089
42 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000
43 4 C 1S -0.00155 0.00000 0.00000 -0.00224 -0.05603
44 2S -0.15242 0.00000 0.00000 0.47737 -0.59164
45 3S 1.07487 0.00000 0.00000 0.47077 1.90273
46 4PX 0.00000 0.15778 -0.06884 0.00000 0.00000
47 4PY 0.58048 0.00000 0.00000 -0.52835 -0.41430
48 4PZ 0.10219 0.00000 0.00000 -0.26011 -0.06548
49 5PX 0.00000 0.08306 -0.21589 0.00000 0.00000
50 5PY 0.55959 0.00000 0.00000 -0.37703 -0.52714
51 5PZ 0.67657 0.00000 0.00000 -0.22026 1.89844
52 6D 0 -0.09674 0.00000 0.00000 -0.16796 -0.22168
53 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000
54 6D-1 -0.18409 0.00000 0.00000 0.39789 -0.19538
55 6D+2 0.00779 0.00000 0.00000 -0.35134 -0.45089
56 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000
57 5 N 1S -0.03149 0.00000 0.00000 0.00000 0.00000
58 2S -0.43884 0.00000 0.00000 0.00000 0.00000
59 3S 1.54263 0.00000 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 -0.03631 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 -0.10149 -0.46784
62 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.43733 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.04705 1.63716
65 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.36549 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.10067 -0.35917
69 6D+2 -0.31987 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000
71 6 N 1S 0.03149 0.00000 0.00000 0.00000 0.00000
72 2S 0.43884 0.00000 0.00000 0.00000 0.00000
73 3S -1.54263 0.00000 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.03631 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.10149 0.46784
76 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.43733 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.04705 -1.63716
79 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.36549 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.10067 -0.35917
83 6D+2 0.31987 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000
85 7 H 1S -0.40390 0.00000 0.00000 0.85586 -0.30781
86 2S -0.39577 0.00000 0.00000 0.38272 0.06313
87 3PX 0.00000 0.05798 0.24287 0.00000 0.00000
88 3PY 0.54765 0.00000 0.00000 -0.64771 0.02495
89 3PZ 0.18196 0.00000 0.00000 -0.48160 0.46983
90 8 H 1S -0.40390 0.00000 0.00000 -0.85586 0.30781
91 2S -0.39577 0.00000 0.00000 -0.38272 -0.06313
92 3PX 0.00000 -0.05798 0.24287 0.00000 0.00000
93 3PY -0.54765 0.00000 0.00000 -0.64771 0.02495
94 3PZ 0.18196 0.00000 0.00000 0.48160 -0.46983
95 9 H 1S 0.40390 0.00000 0.00000 0.85586 0.30781
96 2S 0.39577 0.00000 0.00000 0.38272 -0.06313
97 3PX 0.00000 0.05798 -0.24287 0.00000 0.00000
98 3PY -0.54765 0.00000 0.00000 -0.64771 -0.02495
99 3PZ 0.18196 0.00000 0.00000 0.48160 0.46983
100 10 H 1S 0.40390 0.00000 0.00000 -0.85586 -0.30781
101 2S 0.39577 0.00000 0.00000 -0.38272 0.06313
102 3PX 0.00000 -0.05798 -0.24287 0.00000 0.00000
103 3PY 0.54765 0.00000 0.00000 -0.64771 -0.02495
104 3PZ 0.18196 0.00000 0.00000 -0.48160 -0.46983
96 97 98 99 100
(AU)--V (B1U)--V (AG)--V (B2U)--V (AG)--V
Eigenvalues -- 2.85629 2.87712 2.89885 3.13151 3.17666
1 1 C 1S 0.00000 -0.05405 0.00481 -0.00943 0.02725
2 2S 0.00000 0.00896 -0.51745 -0.50207 0.07390
3 3S 0.00000 2.90894 -0.96607 -0.55701 -0.54949
4 4PX -0.01598 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00686 -0.17801 0.48604 0.25872
6 4PZ 0.00000 0.34667 -0.33003 -0.08853 -0.34811
7 5PX 0.01764 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.05557 0.10210 0.21483 0.23668
9 5PZ 0.00000 -0.94512 -0.15399 -0.39093 -0.16679
10 6D 0 0.00000 -0.23432 0.13019 0.24669 -0.45398
11 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.43950 -0.32412 0.25438 0.20808
13 6D+2 0.00000 -0.67086 0.38703 0.15213 -0.07925
14 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.05405 0.00481 0.00943 0.02725
16 2S 0.00000 0.00896 -0.51745 0.50207 0.07390
17 3S 0.00000 2.90894 -0.96607 0.55701 -0.54949
18 4PX 0.01598 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00686 0.17801 0.48604 -0.25872
20 4PZ 0.00000 0.34667 -0.33003 0.08853 -0.34811
21 5PX -0.01764 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.05557 -0.10210 0.21483 -0.23668
23 5PZ 0.00000 -0.94512 -0.15399 0.39093 -0.16679
24 6D 0 0.00000 -0.23432 0.13019 -0.24669 -0.45398
25 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.43950 0.32412 0.25438 -0.20808
27 6D+2 0.00000 -0.67086 0.38703 -0.15213 -0.07925
28 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.05405 0.00481 -0.00943 0.02725
30 2S 0.00000 -0.00896 -0.51745 -0.50207 0.07390
31 3S 0.00000 -2.90894 -0.96607 -0.55701 -0.54949
32 4PX 0.01598 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.00686 -0.17801 0.48604 0.25872
34 4PZ 0.00000 0.34667 0.33003 0.08853 0.34811
35 5PX -0.01764 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.05557 0.10210 0.21483 0.23668
37 5PZ 0.00000 -0.94512 0.15399 0.39093 0.16679
38 6D 0 0.00000 0.23432 0.13019 0.24669 -0.45398
39 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.43950 0.32412 -0.25438 -0.20808
41 6D+2 0.00000 0.67086 0.38703 0.15213 -0.07925
42 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.05405 0.00481 0.00943 0.02725
44 2S 0.00000 -0.00896 -0.51745 0.50207 0.07390
45 3S 0.00000 -2.90894 -0.96607 0.55701 -0.54949
46 4PX -0.01598 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00686 0.17801 0.48604 -0.25872
48 4PZ 0.00000 0.34667 0.33003 -0.08853 0.34811
49 5PX 0.01764 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.05557 -0.10210 0.21483 -0.23668
51 5PZ 0.00000 -0.94512 0.15399 -0.39093 0.16679
52 6D 0 0.00000 0.23432 0.13019 -0.24669 -0.45398
53 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.43950 -0.32412 -0.25438 0.20808
55 6D+2 0.00000 0.67086 0.38703 -0.15213 -0.07925
56 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.03646 -0.05041 0.00000 -0.04038
58 2S 0.00000 -0.27371 -0.71779 0.00000 -0.34112
59 3S 0.00000 -1.45434 1.96611 0.00000 1.52027
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.13675 0.00000
62 4PZ 0.00000 0.34112 0.02406 0.00000 0.00011
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 1.19524 0.00000
65 5PZ 0.00000 0.85242 -0.84998 0.00000 -0.17263
66 6D 0 0.00000 -0.19987 0.43874 0.00000 -0.54909
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.96650 0.00000
69 6D+2 0.00000 0.39866 -0.36109 0.00000 -0.68002
70 6D-2 0.80382 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.03646 -0.05041 0.00000 -0.04038
72 2S 0.00000 0.27371 -0.71779 0.00000 -0.34112
73 3S 0.00000 1.45434 1.96611 0.00000 1.52027
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.13675 0.00000
76 4PZ 0.00000 0.34112 -0.02406 0.00000 -0.00011
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 1.19524 0.00000
79 5PZ 0.00000 0.85242 0.84998 0.00000 0.17263
80 6D 0 0.00000 0.19987 0.43874 0.00000 -0.54909
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.96650 0.00000
83 6D+2 0.00000 -0.39866 -0.36109 0.00000 -0.68002
84 6D-2 -0.80382 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.43517 0.69002 -0.05564 -0.11807
86 2S 0.00000 -0.16730 0.21224 -0.03795 0.02201
87 3PX -0.01797 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.10738 -0.52118 0.15644 -0.07945
89 3PZ 0.00000 0.52621 -0.33163 -0.04617 0.26413
90 8 H 1S 0.00000 -0.43517 0.69002 0.05564 -0.11807
91 2S 0.00000 -0.16730 0.21224 0.03795 0.02201
92 3PX 0.01797 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.10738 0.52118 0.15644 0.07945
94 3PZ 0.00000 0.52621 -0.33163 0.04617 0.26413
95 9 H 1S 0.00000 0.43517 0.69002 -0.05564 -0.11807
96 2S 0.00000 0.16730 0.21224 -0.03795 0.02201
97 3PX 0.01797 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.10738 -0.52118 0.15644 -0.07945
99 3PZ 0.00000 0.52621 0.33163 0.04617 -0.26413
100 10 H 1S 0.00000 0.43517 0.69002 0.05564 -0.11807
101 2S 0.00000 0.16730 0.21224 0.03795 0.02201
102 3PX -0.01797 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.10738 0.52118 0.15644 0.07945
104 3PZ 0.00000 0.52621 0.33163 -0.04617 -0.26413
101 102 103 104
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
Eigenvalues -- 3.20414 3.23599 3.32525 3.77329
1 1 C 1S 0.01988 -0.03369 -0.02656 0.00292
2 2S -0.58007 0.05392 0.11043 -0.10175
3 3S -2.31451 1.36091 1.23726 0.23129
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.06776 -0.23386 0.40008 0.25539
6 4PZ -0.04839 0.47576 0.22636 0.20287
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.90985 -0.60329 0.12618 0.44549
9 5PZ 0.27971 0.16703 -0.23887 -0.13486
10 6D 0 -0.47652 -0.44882 -0.03525 -0.50156
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.45903 -0.32789 1.12829 1.08378
13 6D+2 0.17228 -0.50918 -0.39637 -0.28288
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01988 0.03369 0.02656 0.00292
16 2S -0.58007 -0.05392 -0.11043 -0.10175
17 3S -2.31451 -1.36091 -1.23726 0.23129
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.06776 -0.23386 0.40008 -0.25539
20 4PZ -0.04839 -0.47576 -0.22636 0.20287
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY -0.90985 -0.60329 0.12618 -0.44549
23 5PZ 0.27971 -0.16703 0.23887 -0.13486
24 6D 0 -0.47652 0.44882 0.03525 -0.50156
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.45903 -0.32789 1.12829 -1.08378
27 6D+2 0.17228 0.50918 0.39637 -0.28288
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01988 0.03369 0.02656 -0.00292
30 2S 0.58007 -0.05392 -0.11043 0.10175
31 3S 2.31451 -1.36091 -1.23726 -0.23129
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.06776 0.23386 -0.40008 -0.25539
34 4PZ -0.04839 0.47576 0.22636 0.20287
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.90985 0.60329 -0.12618 -0.44549
37 5PZ 0.27971 0.16703 -0.23887 -0.13486
38 6D 0 0.47652 0.44882 0.03525 0.50156
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.45903 -0.32789 1.12829 1.08378
41 6D+2 -0.17228 0.50918 0.39637 0.28288
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01988 -0.03369 -0.02656 -0.00292
44 2S 0.58007 0.05392 0.11043 0.10175
45 3S 2.31451 1.36091 1.23726 -0.23129
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.06776 0.23386 -0.40008 0.25539
48 4PZ -0.04839 -0.47576 -0.22636 0.20287
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY 0.90985 0.60329 -0.12618 0.44549
51 5PZ 0.27971 -0.16703 0.23887 -0.13486
52 6D 0 0.47652 -0.44882 -0.03525 0.50156
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.45903 -0.32789 1.12829 -1.08378
55 6D+2 -0.17228 -0.50918 -0.39637 0.28288
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.07845 0.00000 0.00000 -0.00974
58 2S -1.11783 0.00000 0.00000 0.28270
59 3S 3.36716 0.00000 0.00000 0.80351
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.32079 0.38927 0.00000
62 4PZ 0.12794 0.00000 0.00000 -0.07267
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -1.15058 0.13611 0.00000
65 5PZ -1.00185 0.00000 0.00000 0.15944
66 6D 0 -0.03461 0.00000 0.00000 -0.77449
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.95064 -0.08546 0.00000
69 6D+2 -0.57056 0.00000 0.00000 -0.56450
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.07845 0.00000 0.00000 0.00974
72 2S 1.11783 0.00000 0.00000 -0.28270
73 3S -3.36716 0.00000 0.00000 -0.80351
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.32079 -0.38927 0.00000
76 4PZ 0.12794 0.00000 0.00000 -0.07267
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 1.15058 -0.13611 0.00000
79 5PZ -1.00185 0.00000 0.00000 0.15944
80 6D 0 0.03461 0.00000 0.00000 0.77449
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.95064 -0.08546 0.00000
83 6D+2 0.57056 0.00000 0.00000 0.56450
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.46538 -0.18445 -1.04590 -0.79594
86 2S -0.02062 0.00099 -0.17390 -0.12926
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY -0.51571 -0.02155 0.69468 0.36750
89 3PZ 0.02821 0.30544 0.22769 0.24444
90 8 H 1S 0.46538 0.18445 1.04590 -0.79594
91 2S -0.02062 -0.00099 0.17390 -0.12926
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY 0.51571 -0.02155 0.69468 -0.36750
94 3PZ 0.02821 -0.30544 -0.22769 0.24444
95 9 H 1S -0.46538 0.18445 1.04590 0.79594
96 2S 0.02062 -0.00099 0.17390 0.12926
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY 0.51571 0.02155 -0.69468 -0.36750
99 3PZ 0.02821 0.30544 0.22769 0.24444
100 10 H 1S -0.46538 -0.18445 -1.04590 0.79594
101 2S 0.02062 0.00099 -0.17390 0.12926
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY -0.51571 0.02155 -0.69468 0.36750
104 3PZ 0.02821 -0.30544 -0.22769 0.24444
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(B1U)--O (AG)--O (B2U)--O (AG)--O (B1U)--O
Eigenvalues -- -15.59508 -15.59506 -11.28714 -11.28710 -11.28593
1 1 C 1S 0.00006 0.00006 0.49855 0.49852 0.49867
2 2S 0.00014 -0.00003 0.00892 0.00878 0.00908
3 3S 0.00390 0.00140 -0.00187 -0.00181 -0.00115
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00004 0.00007 -0.00023 -0.00029 -0.00026
6 4PZ -0.00008 0.00008 0.00011 0.00027 0.00012
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00273 -0.00080 0.00032 -0.00074 -0.00213
9 5PZ -0.00077 0.00014 0.00066 -0.00013 -0.00013
10 6D 0 0.00011 0.00003 0.00009 0.00001 0.00032
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00053 0.00029 -0.00005 -0.00009 -0.00010
13 6D+2 0.00020 0.00010 -0.00012 -0.00032 -0.00059
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00006 0.00006 -0.49855 0.49852 0.49867
16 2S 0.00014 -0.00003 -0.00892 0.00878 0.00908
17 3S 0.00390 0.00140 0.00187 -0.00181 -0.00115
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00004 -0.00007 -0.00023 0.00029 0.00026
20 4PZ -0.00008 0.00008 -0.00011 0.00027 0.00012
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00273 0.00080 0.00032 0.00074 0.00213
23 5PZ -0.00077 0.00014 -0.00066 -0.00013 -0.00013
24 6D 0 0.00011 0.00003 -0.00009 0.00001 0.00032
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00053 -0.00029 -0.00005 0.00009 0.00010
27 6D+2 0.00020 0.00010 0.00012 -0.00032 -0.00059
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00006 0.00006 0.49855 0.49852 -0.49867
30 2S -0.00014 -0.00003 0.00892 0.00878 -0.00908
31 3S -0.00390 0.00140 -0.00187 -0.00181 0.00115
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00004 0.00007 -0.00023 -0.00029 0.00026
34 4PZ -0.00008 -0.00008 -0.00011 -0.00027 0.00012
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00273 -0.00080 0.00032 -0.00074 0.00213
37 5PZ -0.00077 -0.00014 -0.00066 0.00013 -0.00013
38 6D 0 -0.00011 0.00003 0.00009 0.00001 -0.00032
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43 4 C 1S -0.00006 0.00006 -0.49855 0.49852 -0.49867
44 2S -0.00014 -0.00003 -0.00892 0.00878 -0.00908
45 3S -0.00390 0.00140 0.00187 -0.00181 0.00115
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47 4PY -0.00004 -0.00007 -0.00023 0.00029 -0.00026
48 4PZ -0.00008 -0.00008 0.00011 -0.00027 0.00012
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50 5PY -0.00273 0.00080 0.00032 0.00074 -0.00213
51 5PZ -0.00077 -0.00014 0.00066 0.00013 -0.00013
52 6D 0 -0.00011 0.00003 -0.00009 0.00001 -0.00032
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00053 0.00029 0.00005 -0.00009 0.00010
55 6D+2 -0.00020 0.00010 0.00012 -0.00032 0.00059
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.70525 0.70520 0.00000 -0.00024 -0.00021
58 2S 0.01248 0.01191 0.00000 0.00047 0.00079
59 3S -0.00829 -0.00556 0.00000 -0.00178 -0.00412
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62 4PZ -0.00159 -0.00151 0.00000 -0.00006 -0.00001
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64 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000
65 5PZ 0.00258 0.00176 0.00000 0.00106 0.00165
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68 6D-1 0.00000 0.00000 0.00007 0.00000 0.00000
69 6D+2 -0.00027 -0.00024 0.00000 0.00033 0.00043
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.70525 0.70520 0.00000 -0.00024 0.00021
72 2S -0.01248 0.01191 0.00000 0.00047 -0.00079
73 3S 0.00829 -0.00556 0.00000 -0.00178 0.00412
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00014 0.00000 0.00000
76 4PZ -0.00159 0.00151 0.00000 0.00006 -0.00001
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78 5PY 0.00000 0.00000 -0.00103 0.00000 0.00000
79 5PZ 0.00258 -0.00176 0.00000 -0.00106 0.00165
80 6D 0 -0.00003 0.00003 0.00000 -0.00007 0.00011
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00007 0.00000 0.00000
83 6D+2 0.00027 -0.00024 0.00000 0.00033 -0.00043
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00002 -0.00013 -0.00029 -0.00012 -0.00009
86 2S 0.00067 0.00016 0.00036 0.00094 0.00109
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00019 0.00010 0.00016 0.00019 0.00033
89 3PZ -0.00007 -0.00006 -0.00001 0.00002 0.00016
90 8 H 1S -0.00002 -0.00013 0.00029 -0.00012 -0.00009
91 2S 0.00067 0.00016 -0.00036 0.00094 0.00109
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00019 -0.00010 0.00016 -0.00019 -0.00033
94 3PZ -0.00007 -0.00006 0.00001 0.00002 0.00016
95 9 H 1S 0.00002 -0.00013 -0.00029 -0.00012 0.00009
96 2S -0.00067 0.00016 0.00036 0.00094 -0.00109
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00019 0.00010 0.00016 0.00019 -0.00033
99 3PZ -0.00007 0.00006 0.00001 -0.00002 0.00016
100 10 H 1S 0.00002 -0.00013 0.00029 -0.00012 0.00009
101 2S -0.00067 0.00016 -0.00036 0.00094 -0.00109
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00019 -0.00010 0.00016 -0.00019 0.00033
104 3PZ -0.00007 0.00006 -0.00001 -0.00002 0.00016
6 7 8 9 10
(B3G)--O (AG)--O (B1U)--O (B2U)--O (AG)--O
Eigenvalues -- -11.28592 -1.30850 -1.22045 -1.05409 -0.90249
1 1 C 1S 0.49873 -0.07564 -0.05595 -0.10849 0.06816
2 2S 0.00935 0.15164 0.10810 0.21829 -0.14133
3 3S -0.00558 0.05786 0.04344 0.12743 -0.10454
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00018 -0.07741 -0.08073 -0.00172 -0.11295
6 4PZ 0.00011 -0.00447 0.07120 -0.05452 0.15772
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00020 -0.00555 -0.00127 -0.01277 -0.02812
9 5PZ 0.00311 -0.00699 0.00552 -0.03296 0.03940
10 6D 0 0.00032 0.00233 -0.01022 0.01466 -0.01563
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00002 -0.00894 -0.01814 -0.00482 -0.00801
13 6D+2 -0.00041 -0.00970 -0.01349 -0.00174 -0.00603
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.49873 -0.07564 -0.05595 0.10849 0.06816
16 2S -0.00935 0.15164 0.10810 -0.21829 -0.14133
17 3S 0.00558 0.05786 0.04344 -0.12743 -0.10454
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00018 0.07741 0.08073 -0.00172 0.11295
20 4PZ -0.00011 -0.00447 0.07120 0.05452 0.15772
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00020 0.00555 0.00127 -0.01277 0.02812
23 5PZ -0.00311 -0.00699 0.00552 0.03296 0.03940
24 6D 0 -0.00032 0.00233 -0.01022 -0.01466 -0.01563
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00002 0.00894 0.01814 -0.00482 0.00801
27 6D+2 0.00041 -0.00970 -0.01349 0.00174 -0.00603
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.49873 -0.07564 0.05595 -0.10849 0.06816
30 2S -0.00935 0.15164 -0.10810 0.21829 -0.14133
31 3S 0.00558 0.05786 -0.04344 0.12743 -0.10454
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00018 -0.07741 0.08073 -0.00172 -0.11295
34 4PZ 0.00011 0.00447 0.07120 0.05452 -0.15772
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00020 -0.00555 0.00127 -0.01277 -0.02812
37 5PZ 0.00311 0.00699 0.00552 0.03296 -0.03940
38 6D 0 -0.00032 0.00233 0.01022 0.01466 -0.01563
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00002 0.00894 -0.01814 0.00482 0.00801
41 6D+2 0.00041 -0.00970 0.01349 -0.00174 -0.00603
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.49873 -0.07564 0.05595 0.10849 0.06816
44 2S 0.00935 0.15164 -0.10810 -0.21829 -0.14133
45 3S -0.00558 0.05786 -0.04344 -0.12743 -0.10454
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00018 0.07741 -0.08073 -0.00172 0.11295
48 4PZ -0.00011 0.00447 0.07120 -0.05452 -0.15772
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00020 0.00555 -0.00127 -0.01277 0.02812
51 5PZ -0.00311 0.00699 0.00552 -0.03296 -0.03940
52 6D 0 0.00032 0.00233 0.01022 -0.01466 -0.01563
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00002 -0.00894 0.01814 0.00482 -0.00801
55 6D+2 -0.00041 -0.00970 0.01349 0.00174 -0.00603
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.11068 -0.13343 0.00000 -0.08211
58 2S 0.00000 0.22605 0.27123 0.00000 0.18131
59 3S 0.00000 0.19970 0.26074 0.00000 0.18369
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00017 0.00000 0.00000 0.13346 0.00000
62 4PZ 0.00000 -0.08421 -0.07373 0.00000 0.01440
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.00192 0.00000 0.00000 0.05921 0.00000
65 5PZ 0.00000 -0.03193 -0.03177 0.00000 0.01349
66 6D 0 0.00000 0.00392 0.00124 0.00000 -0.00407
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00018 0.00000 0.00000 -0.01817 0.00000
69 6D+2 0.00000 -0.00938 -0.01061 0.00000 -0.00363
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.11068 0.13343 0.00000 -0.08211
72 2S 0.00000 0.22605 -0.27123 0.00000 0.18131
73 3S 0.00000 0.19970 -0.26074 0.00000 0.18369
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.00017 0.00000 0.00000 0.13346 0.00000
76 4PZ 0.00000 0.08421 -0.07373 0.00000 -0.01440
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00192 0.00000 0.00000 0.05921 0.00000
79 5PZ 0.00000 0.03193 -0.03177 0.00000 -0.01349
80 6D 0 0.00000 0.00392 -0.00124 0.00000 -0.00407
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00018 0.00000 0.00000 0.01817 0.00000
83 6D+2 0.00000 -0.00938 0.01061 0.00000 -0.00363
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00028 0.03079 0.03045 0.09075 -0.08662
86 2S 0.00004 -0.00058 -0.00069 0.01484 -0.00811
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00032 -0.00607 -0.00735 -0.01042 0.00734
89 3PZ 0.00004 -0.00192 0.00038 -0.00809 0.00891
90 8 H 1S 0.00028 0.03079 0.03045 -0.09075 -0.08662
91 2S -0.00004 -0.00058 -0.00069 -0.01484 -0.00811
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00032 0.00607 0.00735 -0.01042 -0.00734
94 3PZ -0.00004 -0.00192 0.00038 0.00809 0.00891
95 9 H 1S 0.00028 0.03079 -0.03045 0.09075 -0.08662
96 2S -0.00004 -0.00058 0.00069 0.01484 -0.00811
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00032 -0.00607 0.00735 -0.01042 0.00734
99 3PZ 0.00004 0.00192 0.00038 0.00809 -0.00891
100 10 H 1S -0.00028 0.03079 -0.03045 -0.09075 -0.08662
101 2S 0.00004 -0.00058 0.00069 -0.01484 -0.00811
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00032 0.00607 -0.00735 -0.01042 -0.00734
104 3PZ -0.00004 0.00192 0.00038 -0.00809 -0.00891
11 12 13 14 15
(B3G)--O (AG)--O (B2U)--O (B1U)--O (B2U)--O
Eigenvalues -- -0.88781 -0.72631 -0.70201 -0.67648 -0.60892
1 1 C 1S -0.08278 -0.00571 0.00578 -0.04970 0.01550
2 2S 0.17082 0.00517 -0.00977 0.10692 -0.04247
3 3S 0.16589 0.02591 -0.02279 0.09975 -0.04366
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.02488 0.15236 -0.14027 0.17213 0.19766
6 4PZ 0.11936 0.15567 0.23569 0.07056 0.17600
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.02433 0.04972 -0.04066 0.06117 0.08772
9 5PZ -0.01631 0.04755 0.06078 0.02473 0.05640
10 6D 0 -0.00159 -0.00014 -0.00708 -0.00070 -0.01248
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.01158 -0.00652 -0.01045 0.02080 0.00362
13 6D+2 -0.00749 0.00460 -0.00615 0.00369 -0.00597
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.08278 -0.00571 -0.00578 -0.04970 -0.01550
16 2S -0.17082 0.00517 0.00977 0.10692 0.04247
17 3S -0.16589 0.02591 0.02279 0.09975 0.04366
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02488 -0.15236 -0.14027 -0.17213 0.19766
20 4PZ -0.11936 0.15567 -0.23569 0.07056 -0.17600
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.02433 -0.04972 -0.04066 -0.06117 0.08772
23 5PZ 0.01631 0.04755 -0.06078 0.02473 -0.05640
24 6D 0 0.00159 -0.00014 0.00708 -0.00070 0.01248
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.01158 0.00652 -0.01045 -0.02080 0.00362
27 6D+2 0.00749 0.00460 0.00615 0.00369 0.00597
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.08278 -0.00571 0.00578 0.04970 0.01550
30 2S -0.17082 0.00517 -0.00977 -0.10692 -0.04247
31 3S -0.16589 0.02591 -0.02279 -0.09975 -0.04366
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.02488 0.15236 -0.14027 -0.17213 0.19766
34 4PZ 0.11936 -0.15567 -0.23569 0.07056 -0.17600
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.02433 0.04972 -0.04066 -0.06117 0.08772
37 5PZ -0.01631 -0.04755 -0.06078 0.02473 -0.05640
38 6D 0 0.00159 -0.00014 -0.00708 0.00070 -0.01248
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.01158 0.00652 0.01045 0.02080 -0.00362
41 6D+2 0.00749 0.00460 -0.00615 -0.00369 -0.00597
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.08278 -0.00571 -0.00578 0.04970 -0.01550
44 2S 0.17082 0.00517 0.00977 -0.10692 0.04247
45 3S 0.16589 0.02591 0.02279 -0.09975 0.04366
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.02488 -0.15236 -0.14027 0.17213 0.19766
48 4PZ -0.11936 -0.15567 0.23569 0.07056 0.17600
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.02433 -0.04972 -0.04066 0.06117 0.08772
51 5PZ 0.01631 -0.04755 0.06078 0.02473 0.05640
52 6D 0 -0.00159 -0.00014 0.00708 0.00070 0.01248
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.01158 -0.00652 0.01045 -0.02080 -0.00362
55 6D+2 -0.00749 0.00460 0.00615 -0.00369 0.00597
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.03237 0.00000 0.03845 0.00000
58 2S 0.00000 0.07264 0.00000 -0.08422 0.00000
59 3S 0.00000 0.10999 0.00000 -0.09489 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.23548 0.00000 0.28367 0.00000 -0.07876
62 4PZ 0.00000 0.16913 0.00000 0.06161 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.10235 0.00000 0.13064 0.00000 -0.02210
65 5PZ 0.00000 0.09424 0.00000 0.02277 0.00000
66 6D 0 0.00000 -0.01706 0.00000 -0.01046 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.02009 0.00000 -0.01808 0.00000 0.01578
69 6D+2 0.00000 -0.00487 0.00000 -0.00695 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.03237 0.00000 -0.03845 0.00000
72 2S 0.00000 0.07264 0.00000 0.08422 0.00000
73 3S 0.00000 0.10999 0.00000 0.09489 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.23548 0.00000 0.28367 0.00000 -0.07876
76 4PZ 0.00000 -0.16913 0.00000 0.06161 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.10235 0.00000 0.13064 0.00000 -0.02210
79 5PZ 0.00000 -0.09424 0.00000 0.02277 0.00000
80 6D 0 0.00000 -0.01706 0.00000 0.01046 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.02009 0.00000 0.01808 0.00000 -0.01578
83 6D+2 0.00000 -0.00487 0.00000 0.00695 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.11908 0.15735 -0.00926 0.21706 0.19386
86 2S 0.03008 0.03691 0.00132 0.05960 0.06256
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.01286 -0.01247 -0.00063 -0.01399 -0.01218
89 3PZ -0.00538 -0.00732 0.00435 -0.01165 -0.00479
90 8 H 1S -0.11908 0.15735 0.00926 0.21706 -0.19386
91 2S -0.03008 0.03691 -0.00132 0.05960 -0.06256
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01286 0.01247 -0.00063 0.01399 -0.01218
94 3PZ 0.00538 -0.00732 -0.00435 -0.01165 0.00479
95 9 H 1S -0.11908 0.15735 -0.00926 -0.21706 0.19386
96 2S -0.03008 0.03691 0.00132 -0.05960 0.06256
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.01286 -0.01247 -0.00063 0.01399 -0.01218
99 3PZ -0.00538 0.00732 -0.00435 -0.01165 0.00479
100 10 H 1S 0.11908 0.15735 0.00926 -0.21706 -0.19386
101 2S 0.03008 0.03691 -0.00132 -0.05960 -0.06256
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.01286 0.01247 -0.00063 -0.01399 -0.01218
104 3PZ 0.00538 0.00732 0.00435 -0.01165 -0.00479
16 17 18 19 20
(B3U)--O (B3G)--O (B1U)--O (B2G)--O (AG)--O
Eigenvalues -- -0.57240 -0.54851 -0.49872 -0.43268 -0.40920
1 1 C 1S 0.00000 0.00858 0.03724 0.00000 0.00048
2 2S 0.00000 -0.01062 -0.08547 0.00000 -0.00768
3 3S 0.00000 -0.02734 -0.08003 0.00000 0.04802
4 4PX 0.20756 0.00000 0.00000 0.15407 0.00000
5 4PY 0.00000 -0.22900 0.07202 0.00000 0.03173
6 4PZ 0.00000 0.00630 -0.01128 0.00000 -0.20879
7 5PX 0.11757 0.00000 0.00000 0.12548 0.00000
8 5PY 0.00000 -0.09272 -0.04178 0.00000 -0.02062
9 5PZ 0.00000 0.00552 0.04016 0.00000 -0.06734
10 6D 0 0.00000 0.00736 0.02120 0.00000 0.02410
11 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000
12 6D-1 0.00000 -0.03481 -0.00838 0.00000 -0.01076
13 6D+2 0.00000 0.00090 0.01383 0.00000 0.01584
14 6D-2 -0.01886 0.00000 0.00000 -0.02425 0.00000
15 2 C 1S 0.00000 -0.00858 0.03724 0.00000 0.00048
16 2S 0.00000 0.01062 -0.08547 0.00000 -0.00768
17 3S 0.00000 0.02734 -0.08003 0.00000 0.04802
18 4PX 0.20756 0.00000 0.00000 0.15407 0.00000
19 4PY 0.00000 -0.22900 -0.07202 0.00000 -0.03173
20 4PZ 0.00000 -0.00630 -0.01128 0.00000 -0.20879
21 5PX 0.11757 0.00000 0.00000 0.12548 0.00000
22 5PY 0.00000 -0.09272 0.04178 0.00000 0.02062
23 5PZ 0.00000 -0.00552 0.04016 0.00000 -0.06734
24 6D 0 0.00000 -0.00736 0.02120 0.00000 0.02410
25 6D+1 -0.00582 0.00000 0.00000 0.01937 0.00000
26 6D-1 0.00000 -0.03481 0.00838 0.00000 0.01076
27 6D+2 0.00000 -0.00090 0.01383 0.00000 0.01584
28 6D-2 0.01886 0.00000 0.00000 0.02425 0.00000
29 3 C 1S 0.00000 -0.00858 -0.03724 0.00000 0.00048
30 2S 0.00000 0.01062 0.08547 0.00000 -0.00768
31 3S 0.00000 0.02734 0.08003 0.00000 0.04802
32 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000
33 4PY 0.00000 0.22900 -0.07202 0.00000 0.03173
34 4PZ 0.00000 0.00630 -0.01128 0.00000 0.20879
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41 6D+2 0.00000 -0.00090 -0.01383 0.00000 0.01584
42 6D-2 -0.01886 0.00000 0.00000 0.02425 0.00000
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45 3S 0.00000 -0.02734 0.08003 0.00000 0.04802
46 4PX 0.20756 0.00000 0.00000 -0.15407 0.00000
47 4PY 0.00000 0.22900 0.07202 0.00000 -0.03173
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58 2S 0.00000 0.00000 0.13315 0.00000 0.09728
59 3S 0.00000 0.00000 0.14403 0.00000 0.15503
60 4PX 0.24198 0.00000 0.00000 0.33597 0.00000
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62 4PZ 0.00000 0.00000 0.39075 0.00000 0.34129
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68 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00637 0.00000 0.01099
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.05439 0.00000 -0.04203
72 2S 0.00000 0.00000 -0.13315 0.00000 0.09728
73 3S 0.00000 0.00000 -0.14403 0.00000 0.15503
74 4PX 0.24198 0.00000 0.00000 -0.33597 0.00000
75 4PY 0.00000 -0.23810 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.39075 0.00000 -0.34129
77 5PX 0.15758 0.00000 0.00000 -0.25140 0.00000
78 5PY 0.00000 -0.11012 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00000 0.29489 0.00000 -0.29505
80 6D 0 0.00000 0.00000 0.01523 0.00000 -0.00664
81 6D+1 0.02102 0.00000 0.00000 -0.02238 0.00000
82 6D-1 0.00000 -0.01964 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 -0.00637 0.00000 0.01099
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.19743 -0.02033 0.00000 -0.11380
86 2S 0.00000 -0.08275 0.00910 0.00000 -0.05656
87 3PX 0.00680 0.00000 0.00000 0.00515 0.00000
88 3PY 0.00000 0.00777 0.00223 0.00000 0.00673
89 3PZ 0.00000 0.00887 -0.00297 0.00000 -0.00397
90 8 H 1S 0.00000 0.19743 -0.02033 0.00000 -0.11380
91 2S 0.00000 0.08275 0.00910 0.00000 -0.05656
92 3PX 0.00680 0.00000 0.00000 0.00515 0.00000
93 3PY 0.00000 0.00777 -0.00223 0.00000 -0.00673
94 3PZ 0.00000 -0.00887 -0.00297 0.00000 -0.00397
95 9 H 1S 0.00000 0.19743 0.02033 0.00000 -0.11380
96 2S 0.00000 0.08275 -0.00910 0.00000 -0.05656
97 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000
98 3PY 0.00000 -0.00777 -0.00223 0.00000 0.00673
99 3PZ 0.00000 0.00887 -0.00297 0.00000 0.00397
100 10 H 1S 0.00000 -0.19743 0.02033 0.00000 -0.11380
101 2S 0.00000 -0.08275 -0.00910 0.00000 -0.05656
102 3PX 0.00680 0.00000 0.00000 -0.00515 0.00000
103 3PY 0.00000 -0.00777 0.00223 0.00000 -0.00673
104 3PZ 0.00000 -0.00887 -0.00297 0.00000 0.00397
21 22 23 24 25
(B1G)--O (B3U)--V (AU)--V (AG)--V (B2U)--V
Eigenvalues -- -0.35778 0.09274 0.12167 0.19575 0.20894
1 1 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636
2 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484
3 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531
4 4PX 0.28744 -0.16875 0.28626 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819
6 4PZ 0.00000 0.00000 0.00000 -0.08366 -0.06361
7 5PX 0.22528 -0.23906 0.50604 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429
9 5PZ 0.00000 0.00000 0.00000 -0.26603 -0.37134
10 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017
11 6D+1 -0.01890 0.03157 0.02448 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.00054 -0.00290
13 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891
14 6D-2 -0.00374 -0.02483 -0.00383 0.00000 0.00000
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16 2S 0.00000 0.00000 0.00000 -0.04543 0.02484
17 3S 0.00000 0.00000 0.00000 -0.76403 0.80531
18 4PX -0.28744 -0.16875 -0.28626 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819
20 4PZ 0.00000 0.00000 0.00000 -0.08366 0.06361
21 5PX -0.22528 -0.23906 -0.50604 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429
23 5PZ 0.00000 0.00000 0.00000 -0.26603 0.37134
24 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017
25 6D+1 0.01890 0.03157 -0.02448 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00054 -0.00290
27 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891
28 6D-2 -0.00374 0.02483 -0.00383 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.04315 0.02636
30 2S 0.00000 0.00000 0.00000 -0.04543 -0.02484
31 3S 0.00000 0.00000 0.00000 -0.76403 -0.80531
32 4PX 0.28744 -0.16875 -0.28626 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.09066 -0.12819
34 4PZ 0.00000 0.00000 0.00000 0.08366 0.06361
35 5PX 0.22528 -0.23906 -0.50604 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.33962 -0.49429
37 5PZ 0.00000 0.00000 0.00000 0.26603 0.37134
38 6D 0 0.00000 0.00000 0.00000 -0.00437 0.00017
39 6D+1 0.01890 -0.03157 0.02448 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00054 0.00290
41 6D+2 0.00000 0.00000 0.00000 0.00611 0.00891
42 6D-2 -0.00374 -0.02483 0.00383 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.04315 -0.02636
44 2S 0.00000 0.00000 0.00000 -0.04543 0.02484
45 3S 0.00000 0.00000 0.00000 -0.76403 0.80531
46 4PX -0.28744 -0.16875 0.28626 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.09066 -0.12819
48 4PZ 0.00000 0.00000 0.00000 0.08366 -0.06361
49 5PX -0.22528 -0.23906 0.50604 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.33962 -0.49429
51 5PZ 0.00000 0.00000 0.00000 0.26603 -0.37134
52 6D 0 0.00000 0.00000 0.00000 -0.00437 -0.00017
53 6D+1 -0.01890 -0.03157 -0.02448 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 -0.00054 0.00290
55 6D+2 0.00000 0.00000 0.00000 0.00611 -0.00891
56 6D-2 -0.00374 0.02483 0.00383 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000
58 2S 0.00000 0.00000 0.00000 -0.00241 0.00000
59 3S 0.00000 0.00000 0.00000 0.00301 0.00000
60 4PX 0.00000 0.33256 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678
62 4PZ 0.00000 0.00000 0.00000 0.02525 0.00000
63 5PX 0.00000 0.46739 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 0.10722
65 5PZ 0.00000 0.00000 0.00000 0.13007 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000
67 6D+1 0.00000 -0.00469 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00517
69 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000
70 6D-2 0.02310 0.00000 0.03020 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00093 0.00000
72 2S 0.00000 0.00000 0.00000 -0.00241 0.00000
73 3S 0.00000 0.00000 0.00000 0.00301 0.00000
74 4PX 0.00000 0.33256 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.00678
76 4PZ 0.00000 0.00000 0.00000 -0.02525 0.00000
77 5PX 0.00000 0.46739 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.10722
79 5PZ 0.00000 0.00000 0.00000 -0.13007 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00767 0.00000
81 6D+1 0.00000 0.00469 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00517
83 6D+2 0.00000 0.00000 0.00000 0.00949 0.00000
84 6D-2 0.02310 0.00000 -0.03020 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762
86 2S 0.00000 0.00000 0.00000 1.03144 1.17239
87 3PX 0.01013 -0.00953 0.01501 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573
89 3PZ 0.00000 0.00000 0.00000 -0.00818 -0.00780
90 8 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762
91 2S 0.00000 0.00000 0.00000 1.03144 -1.17239
92 3PX -0.01013 -0.00953 -0.01501 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573
94 3PZ 0.00000 0.00000 0.00000 -0.00818 0.00780
95 9 H 1S 0.00000 0.00000 0.00000 0.01067 0.00762
96 2S 0.00000 0.00000 0.00000 1.03144 1.17239
97 3PX 0.01013 -0.00953 -0.01501 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 -0.00991 -0.01573
99 3PZ 0.00000 0.00000 0.00000 0.00818 0.00780
100 10 H 1S 0.00000 0.00000 0.00000 0.01067 -0.00762
101 2S 0.00000 0.00000 0.00000 1.03144 -1.17239
102 3PX -0.01013 -0.00953 0.01501 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00991 -0.01573
104 3PZ 0.00000 0.00000 0.00000 0.00818 -0.00780
26 27 28 29 30
(B1U)--V (B3G)--V (B2G)--V (AG)--V (B2U)--V
Eigenvalues -- 0.24242 0.24715 0.33067 0.33207 0.43413
1 1 C 1S 0.04277 0.04273 0.00000 0.02593 -0.02546
2 2S -0.06295 -0.08090 0.00000 0.00499 0.01533
3 3S -0.42365 -0.52631 0.00000 -0.83836 1.33963
4 4PX 0.00000 0.00000 0.23327 0.00000 0.00000
5 4PY -0.08697 -0.08547 0.00000 0.06766 -0.05532
6 4PZ -0.05399 -0.02219 0.00000 -0.04294 -0.03472
7 5PX 0.00000 0.00000 0.65394 0.00000 0.00000
8 5PY -0.83325 -1.05655 0.00000 0.55823 -0.75794
9 5PZ -0.44424 -0.25067 0.00000 -0.48204 0.84235
10 6D 0 0.00416 0.01662 0.00000 0.00162 0.00650
11 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
12 6D-1 -0.01537 -0.01630 0.00000 -0.01211 0.02217
13 6D+2 -0.00645 -0.00005 0.00000 -0.00509 -0.01362
14 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000
15 2 C 1S 0.04277 -0.04273 0.00000 0.02593 0.02546
16 2S -0.06295 0.08090 0.00000 0.00499 -0.01533
17 3S -0.42365 0.52631 0.00000 -0.83836 -1.33963
18 4PX 0.00000 0.00000 0.23327 0.00000 0.00000
19 4PY 0.08697 -0.08547 0.00000 -0.06766 -0.05532
20 4PZ -0.05399 0.02219 0.00000 -0.04294 0.03472
21 5PX 0.00000 0.00000 0.65394 0.00000 0.00000
22 5PY 0.83325 -1.05655 0.00000 -0.55823 -0.75794
23 5PZ -0.44424 0.25067 0.00000 -0.48204 -0.84235
24 6D 0 0.00416 -0.01662 0.00000 0.00162 -0.00650
25 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
26 6D-1 0.01537 -0.01630 0.00000 0.01211 0.02217
27 6D+2 -0.00645 0.00005 0.00000 -0.00509 0.01362
28 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000
29 3 C 1S -0.04277 -0.04273 0.00000 0.02593 -0.02546
30 2S 0.06295 0.08090 0.00000 0.00499 0.01533
31 3S 0.42365 0.52631 0.00000 -0.83836 1.33963
32 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000
33 4PY 0.08697 0.08547 0.00000 0.06766 -0.05532
34 4PZ -0.05399 -0.02219 0.00000 0.04294 0.03472
35 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000
36 5PY 0.83325 1.05655 0.00000 0.55823 -0.75794
37 5PZ -0.44424 -0.25067 0.00000 0.48204 -0.84235
38 6D 0 -0.00416 -0.01662 0.00000 0.00162 0.00650
39 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
40 6D-1 -0.01537 -0.01630 0.00000 0.01211 -0.02217
41 6D+2 0.00645 0.00005 0.00000 -0.00509 -0.01362
42 6D-2 0.00000 0.00000 -0.02002 0.00000 0.00000
43 4 C 1S -0.04277 0.04273 0.00000 0.02593 0.02546
44 2S 0.06295 -0.08090 0.00000 0.00499 -0.01533
45 3S 0.42365 -0.52631 0.00000 -0.83836 -1.33963
46 4PX 0.00000 0.00000 -0.23327 0.00000 0.00000
47 4PY -0.08697 0.08547 0.00000 -0.06766 -0.05532
48 4PZ -0.05399 0.02219 0.00000 0.04294 -0.03472
49 5PX 0.00000 0.00000 -0.65394 0.00000 0.00000
50 5PY -0.83325 1.05655 0.00000 -0.55823 -0.75794
51 5PZ -0.44424 0.25067 0.00000 0.48204 0.84235
52 6D 0 -0.00416 0.01662 0.00000 0.00162 -0.00650
53 6D+1 0.00000 0.00000 0.00708 0.00000 0.00000
54 6D-1 0.01537 -0.01630 0.00000 -0.01211 -0.02217
55 6D+2 0.00645 -0.00005 0.00000 -0.00509 0.01362
56 6D-2 0.00000 0.00000 0.02002 0.00000 0.00000
57 5 N 1S 0.00098 0.00000 0.00000 -0.09575 0.00000
58 2S 0.05466 0.00000 0.00000 0.08712 0.00000
59 3S -0.48121 0.00000 0.00000 1.74010 0.00000
60 4PX 0.00000 0.00000 -0.27565 0.00000 0.00000
61 4PY 0.00000 0.04690 0.00000 0.00000 -0.23481
62 4PZ -0.06000 0.00000 0.00000 -0.10231 0.00000
63 5PX 0.00000 0.00000 -0.55014 0.00000 0.00000
64 5PY 0.00000 -0.10109 0.00000 0.00000 -1.18704
65 5PZ 0.17569 0.00000 0.00000 -0.49445 0.00000
66 6D 0 0.00633 0.00000 0.00000 0.00538 0.00000
67 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000
68 6D-1 0.00000 0.01203 0.00000 0.00000 0.02847
69 6D+2 0.01077 0.00000 0.00000 -0.01726 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00098 0.00000 0.00000 -0.09575 0.00000
72 2S -0.05466 0.00000 0.00000 0.08712 0.00000
73 3S 0.48121 0.00000 0.00000 1.74010 0.00000
74 4PX 0.00000 0.00000 0.27565 0.00000 0.00000
75 4PY 0.00000 -0.04690 0.00000 0.00000 -0.23481
76 4PZ -0.06000 0.00000 0.00000 0.10231 0.00000
77 5PX 0.00000 0.00000 0.55014 0.00000 0.00000
78 5PY 0.00000 0.10109 0.00000 0.00000 -1.18704
79 5PZ 0.17569 0.00000 0.00000 0.49445 0.00000
80 6D 0 -0.00633 0.00000 0.00000 0.00538 0.00000
81 6D+1 0.00000 0.00000 0.00154 0.00000 0.00000
82 6D-1 0.00000 0.01203 0.00000 0.00000 -0.02847
83 6D+2 -0.01077 0.00000 0.00000 -0.01726 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.02410 0.01150 0.00000 -0.01225 0.09082
86 2S 1.38063 1.43171 0.00000 0.02120 -0.03864
87 3PX 0.00000 0.00000 0.02224 0.00000 0.00000
88 3PY -0.01034 -0.01184 0.00000 0.00279 0.00853
89 3PZ -0.00500 -0.00905 0.00000 -0.01685 0.02125
90 8 H 1S 0.02410 -0.01150 0.00000 -0.01225 -0.09082
91 2S 1.38063 -1.43171 0.00000 0.02120 0.03864
92 3PX 0.00000 0.00000 0.02224 0.00000 0.00000
93 3PY 0.01034 -0.01184 0.00000 -0.00279 0.00853
94 3PZ -0.00500 0.00905 0.00000 -0.01685 -0.02125
95 9 H 1S -0.02410 -0.01150 0.00000 -0.01225 0.09082
96 2S -1.38063 -1.43171 0.00000 0.02120 -0.03864
97 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000
98 3PY 0.01034 0.01184 0.00000 0.00279 0.00853
99 3PZ -0.00500 -0.00905 0.00000 0.01685 -0.02125
100 10 H 1S -0.02410 0.01150 0.00000 -0.01225 -0.09082
101 2S -1.38063 1.43171 0.00000 0.02120 0.03864
102 3PX 0.00000 0.00000 -0.02224 0.00000 0.00000
103 3PY -0.01034 0.01184 0.00000 -0.00279 0.00853
104 3PZ -0.00500 0.00905 0.00000 0.01685 0.02125
31 32 33 34 35
(B1U)--V (B3G)--V (B1U)--V (B3G)--V (AG)--V
Eigenvalues -- 0.45910 0.46370 0.57855 0.60784 0.63275
1 1 C 1S 0.02334 0.06936 -0.08007 0.07100 0.02149
2 2S -0.02475 -0.07413 -0.05342 -0.07933 0.20768
3 3S 0.13035 -2.21839 3.33607 -1.17234 -0.30963
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.05530 0.10240 0.11039 0.03206 -0.03881
6 4PZ -0.07922 0.10469 -0.24547 0.10208 -0.21442
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 1.22501 0.07848 -1.30689 2.05638 0.08736
9 5PZ -1.23916 2.50506 -1.94157 -1.31105 0.14702
10 6D 0 0.02111 -0.00062 -0.03766 0.05512 0.03996
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02400 -0.01539 -0.02136 0.03327 0.12156
13 6D+2 -0.00026 -0.00175 -0.02187 -0.01366 -0.11828
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.02334 -0.06936 -0.08007 -0.07100 0.02149
16 2S -0.02475 0.07413 -0.05342 0.07933 0.20768
17 3S 0.13035 2.21839 3.33607 1.17234 -0.30963
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.05530 0.10240 -0.11039 0.03206 0.03881
20 4PZ -0.07922 -0.10469 -0.24547 -0.10208 -0.21442
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -1.22501 0.07848 1.30689 2.05638 -0.08736
23 5PZ -1.23916 -2.50506 -1.94157 1.31105 0.14702
24 6D 0 0.02111 0.00062 -0.03766 -0.05512 0.03996
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.02400 -0.01539 0.02136 0.03327 -0.12156
27 6D+2 -0.00026 0.00175 -0.02187 0.01366 -0.11828
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02334 -0.06936 0.08007 -0.07100 0.02149
30 2S 0.02475 0.07413 0.05342 0.07933 0.20768
31 3S -0.13035 2.21839 -3.33607 1.17234 -0.30963
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.05530 -0.10240 -0.11039 -0.03206 -0.03881
34 4PZ -0.07922 0.10469 -0.24547 0.10208 0.21442
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.22501 -0.07848 1.30689 -2.05638 0.08736
37 5PZ -1.23916 2.50506 -1.94157 -1.31105 -0.14702
38 6D 0 -0.02111 0.00062 0.03766 -0.05512 0.03996
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.02400 -0.01539 -0.02136 0.03327 -0.12156
41 6D+2 0.00026 0.00175 0.02187 0.01366 -0.11828
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02334 0.06936 0.08007 0.07100 0.02149
44 2S 0.02475 -0.07413 0.05342 -0.07933 0.20768
45 3S -0.13035 -2.21839 -3.33607 -1.17234 -0.30963
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.05530 -0.10240 0.11039 -0.03206 0.03881
48 4PZ -0.07922 -0.10469 -0.24547 -0.10208 0.21442
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50 5PY 1.22501 -0.07848 -1.30689 -2.05638 -0.08736
51 5PZ -1.23916 -2.50506 -1.94157 1.31105 -0.14702
52 6D 0 -0.02111 -0.00062 0.03766 0.05512 0.03996
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58 2S 0.06621 0.00000 0.02954 0.00000 0.03622
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61 4PY 0.00000 0.02708 0.00000 0.26164 0.00000
62 4PZ 0.03724 0.00000 0.08211 0.00000 0.08576
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65 5PZ -0.40067 0.00000 1.00078 0.00000 -0.21409
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70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.09979 0.00000 -0.03099 0.00000 -0.02588
72 2S -0.06621 0.00000 -0.02954 0.00000 0.03622
73 3S -2.51943 0.00000 1.50799 0.00000 0.40612
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75 4PY 0.00000 -0.02708 0.00000 -0.26164 0.00000
76 4PZ 0.03724 0.00000 0.08211 0.00000 -0.08576
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79 5PZ -0.40067 0.00000 1.00078 0.00000 0.21409
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83 6D+2 0.01636 0.00000 -0.06195 0.00000 -0.01627
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.12038 -0.00474 -0.06942 0.18721 0.38432
86 2S -0.04711 -0.79765 0.73981 -0.33774 -0.26372
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.01218 0.00140 0.01152 0.01427 0.07389
89 3PZ 0.00416 -0.00420 -0.03223 0.03526 0.05583
90 8 H 1S 0.12038 0.00474 -0.06942 -0.18721 0.38432
91 2S -0.04711 0.79765 0.73981 0.33774 -0.26372
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01218 0.00140 -0.01152 0.01427 -0.07389
94 3PZ 0.00416 0.00420 -0.03223 -0.03526 0.05583
95 9 H 1S -0.12038 0.00474 0.06942 -0.18721 0.38432
96 2S 0.04711 0.79765 -0.73981 0.33774 -0.26372
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.01218 -0.00140 -0.01152 -0.01427 0.07389
99 3PZ 0.00416 -0.00420 -0.03223 0.03526 -0.05583
100 10 H 1S -0.12038 -0.00474 0.06942 0.18721 0.38432
101 2S 0.04711 -0.79765 -0.73981 -0.33774 -0.26372
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.01218 -0.00140 0.01152 -0.01427 -0.07389
104 3PZ 0.00416 0.00420 -0.03223 -0.03526 -0.05583
36 37 38 39 40
(B2U)--V (B3U)--V (B2U)--V (B1G)--V (AG)--V
Eigenvalues -- 0.64085 0.65510 0.70075 0.70309 0.70971
1 1 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369
2 2S -0.16523 0.00000 -0.26400 0.00000 0.46791
3 3S 0.45057 0.00000 0.68336 0.00000 -0.33757
4 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000
5 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090
6 4PZ -0.17823 0.00000 0.32429 0.00000 -0.14332
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8 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848
9 5PZ 0.46037 0.00000 -0.17992 0.00000 0.40377
10 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070
11 6D+1 0.00000 -0.05850 0.00000 0.07449 0.00000
12 6D-1 -0.12992 0.00000 -0.03055 0.00000 -0.06842
13 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016
14 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000
15 2 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369
16 2S 0.16523 0.00000 0.26400 0.00000 0.46791
17 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757
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19 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090
20 4PZ 0.17823 0.00000 -0.32429 0.00000 -0.14332
21 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000
22 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848
23 5PZ -0.46037 0.00000 0.17992 0.00000 0.40377
24 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070
25 6D+1 0.00000 -0.05850 0.00000 -0.07449 0.00000
26 6D-1 -0.12992 0.00000 -0.03055 0.00000 0.06842
27 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016
28 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000
29 3 C 1S -0.00032 0.00000 -0.04287 0.00000 -0.01369
30 2S -0.16523 0.00000 -0.26400 0.00000 0.46791
31 3S 0.45057 0.00000 0.68336 0.00000 -0.33757
32 4PX 0.00000 0.48755 0.00000 -0.47578 0.00000
33 4PY 0.27750 0.00000 -0.01331 0.00000 -0.11090
34 4PZ 0.17823 0.00000 -0.32429 0.00000 0.14332
35 5PX 0.00000 -0.44071 0.00000 0.50547 0.00000
36 5PY -0.36550 0.00000 -0.34958 0.00000 0.10848
37 5PZ -0.46037 0.00000 0.17992 0.00000 -0.40377
38 6D 0 0.03409 0.00000 -0.06457 0.00000 0.09070
39 6D+1 0.00000 0.05850 0.00000 -0.07449 0.00000
40 6D-1 0.12992 0.00000 0.03055 0.00000 0.06842
41 6D+2 0.01978 0.00000 0.10937 0.00000 0.05016
42 6D-2 0.00000 -0.00667 0.00000 0.05598 0.00000
43 4 C 1S 0.00032 0.00000 0.04287 0.00000 -0.01369
44 2S 0.16523 0.00000 0.26400 0.00000 0.46791
45 3S -0.45057 0.00000 -0.68336 0.00000 -0.33757
46 4PX 0.00000 0.48755 0.00000 0.47578 0.00000
47 4PY 0.27750 0.00000 -0.01331 0.00000 0.11090
48 4PZ -0.17823 0.00000 0.32429 0.00000 0.14332
49 5PX 0.00000 -0.44071 0.00000 -0.50547 0.00000
50 5PY -0.36550 0.00000 -0.34958 0.00000 -0.10848
51 5PZ 0.46037 0.00000 -0.17992 0.00000 -0.40377
52 6D 0 -0.03409 0.00000 0.06457 0.00000 0.09070
53 6D+1 0.00000 0.05850 0.00000 0.07449 0.00000
54 6D-1 0.12992 0.00000 0.03055 0.00000 -0.06842
55 6D+2 -0.01978 0.00000 -0.10937 0.00000 0.05016
56 6D-2 0.00000 0.00667 0.00000 0.05598 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862
58 2S 0.00000 0.00000 0.00000 0.00000 0.03414
59 3S 0.00000 0.00000 0.00000 0.00000 -0.07316
60 4PX 0.00000 0.05539 0.00000 0.00000 0.00000
61 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11768
63 5PX 0.00000 0.14546 0.00000 0.00000 0.00000
64 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.23757
66 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01373
67 6D+1 0.00000 -0.02911 0.00000 0.00000 0.00000
68 6D-1 0.09121 0.00000 -0.01722 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383
70 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00862
72 2S 0.00000 0.00000 0.00000 0.00000 0.03414
73 3S 0.00000 0.00000 0.00000 0.00000 -0.07316
74 4PX 0.00000 0.05539 0.00000 0.00000 0.00000
75 4PY 0.07888 0.00000 -0.19982 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.11768
77 5PX 0.00000 0.14546 0.00000 0.00000 0.00000
78 5PY -0.15572 0.00000 -0.45543 0.00000 0.00000
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81 6D+1 0.00000 0.02911 0.00000 0.00000 0.00000
82 6D-1 -0.09121 0.00000 0.01722 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.04383
84 6D-2 0.00000 0.00000 0.00000 -0.03849 0.00000
85 7 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075
86 2S 0.27769 0.00000 0.24597 0.00000 0.26035
87 3PX 0.00000 0.02130 0.00000 0.00346 0.00000
88 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297
89 3PZ -0.02979 0.00000 -0.03146 0.00000 -0.00075
90 8 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075
91 2S -0.27769 0.00000 -0.24597 0.00000 0.26035
92 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000
93 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297
94 3PZ 0.02979 0.00000 0.03146 0.00000 -0.00075
95 9 H 1S -0.31998 0.00000 -0.27595 0.00000 -0.24075
96 2S 0.27769 0.00000 0.24597 0.00000 0.26035
97 3PX 0.00000 0.02130 0.00000 0.00346 0.00000
98 3PY -0.05370 0.00000 -0.05770 0.00000 -0.05297
99 3PZ 0.02979 0.00000 0.03146 0.00000 0.00075
100 10 H 1S 0.31998 0.00000 0.27595 0.00000 -0.24075
101 2S -0.27769 0.00000 -0.24597 0.00000 0.26035
102 3PX 0.00000 0.02130 0.00000 -0.00346 0.00000
103 3PY -0.05370 0.00000 -0.05770 0.00000 0.05297
104 3PZ -0.02979 0.00000 -0.03146 0.00000 0.00075
41 42 43 44 45
(B2G)--V (AG)--V (B1U)--V (AU)--V (B3G)--V
Eigenvalues -- 0.74989 0.77172 0.77838 0.80183 0.85822
1 1 C 1S 0.00000 -0.02836 0.04010 0.00000 0.01831
2 2S 0.00000 0.16868 -0.21282 0.00000 -0.00313
3 3S 0.00000 -0.56024 -0.98943 0.00000 -0.79750
4 4PX -0.51465 0.00000 0.00000 -0.52351 0.00000
5 4PY 0.00000 -0.26055 0.08687 0.00000 -0.46163
6 4PZ 0.00000 0.23083 -0.25406 0.00000 -0.10741
7 5PX 0.83137 0.00000 0.00000 0.92935 0.00000
8 5PY 0.00000 0.40092 -0.03525 0.00000 1.10394
9 5PZ 0.00000 -0.46690 1.53948 0.00000 1.51227
10 6D 0 0.00000 0.06114 -0.15948 0.00000 -0.07345
11 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000
12 6D-1 0.00000 0.14690 0.05999 0.00000 0.05562
13 6D+2 0.00000 0.10926 -0.14861 0.00000 -0.04722
14 6D-2 0.03046 0.00000 0.00000 0.03344 0.00000
15 2 C 1S 0.00000 -0.02836 0.04010 0.00000 -0.01831
16 2S 0.00000 0.16868 -0.21282 0.00000 0.00313
17 3S 0.00000 -0.56024 -0.98943 0.00000 0.79750
18 4PX -0.51465 0.00000 0.00000 0.52351 0.00000
19 4PY 0.00000 0.26055 -0.08687 0.00000 -0.46163
20 4PZ 0.00000 0.23083 -0.25406 0.00000 0.10741
21 5PX 0.83137 0.00000 0.00000 -0.92935 0.00000
22 5PY 0.00000 -0.40092 0.03525 0.00000 1.10394
23 5PZ 0.00000 -0.46690 1.53948 0.00000 -1.51227
24 6D 0 0.00000 0.06114 -0.15948 0.00000 0.07345
25 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000
26 6D-1 0.00000 -0.14690 -0.05999 0.00000 0.05562
27 6D+2 0.00000 0.10926 -0.14861 0.00000 0.04722
28 6D-2 -0.03046 0.00000 0.00000 0.03344 0.00000
29 3 C 1S 0.00000 -0.02836 -0.04010 0.00000 -0.01831
30 2S 0.00000 0.16868 0.21282 0.00000 0.00313
31 3S 0.00000 -0.56024 0.98943 0.00000 0.79750
32 4PX 0.51465 0.00000 0.00000 0.52351 0.00000
33 4PY 0.00000 -0.26055 -0.08687 0.00000 0.46163
34 4PZ 0.00000 -0.23083 -0.25406 0.00000 -0.10741
35 5PX -0.83137 0.00000 0.00000 -0.92935 0.00000
36 5PY 0.00000 0.40092 0.03525 0.00000 -1.10394
37 5PZ 0.00000 0.46690 1.53948 0.00000 1.51227
38 6D 0 0.00000 0.06114 0.15948 0.00000 0.07345
39 6D+1 -0.04775 0.00000 0.00000 -0.05051 0.00000
40 6D-1 0.00000 -0.14690 0.05999 0.00000 0.05562
41 6D+2 0.00000 0.10926 0.14861 0.00000 0.04722
42 6D-2 -0.03046 0.00000 0.00000 -0.03344 0.00000
43 4 C 1S 0.00000 -0.02836 -0.04010 0.00000 0.01831
44 2S 0.00000 0.16868 0.21282 0.00000 -0.00313
45 3S 0.00000 -0.56024 0.98943 0.00000 -0.79750
46 4PX 0.51465 0.00000 0.00000 -0.52351 0.00000
47 4PY 0.00000 0.26055 0.08687 0.00000 0.46163
48 4PZ 0.00000 -0.23083 -0.25406 0.00000 0.10741
49 5PX -0.83137 0.00000 0.00000 0.92935 0.00000
50 5PY 0.00000 -0.40092 -0.03525 0.00000 -1.10394
51 5PZ 0.00000 0.46690 1.53948 0.00000 -1.51227
52 6D 0 0.00000 0.06114 0.15948 0.00000 -0.07345
53 6D+1 -0.04775 0.00000 0.00000 0.05051 0.00000
54 6D-1 0.00000 0.14690 -0.05999 0.00000 0.05562
55 6D+2 0.00000 0.10926 0.14861 0.00000 -0.04722
56 6D-2 0.03046 0.00000 0.00000 -0.03344 0.00000
57 5 N 1S 0.00000 0.01848 -0.01776 0.00000 0.00000
58 2S 0.00000 -0.19793 0.08652 0.00000 0.00000
59 3S 0.00000 1.13034 -0.58022 0.00000 0.00000
60 4PX -0.07802 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.08595
62 4PZ 0.00000 0.39590 -0.24872 0.00000 0.00000
63 5PX -0.15638 0.00000 0.00000 0.00000 0.00000
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65 5PZ 0.00000 -0.32831 -0.01450 0.00000 0.00000
66 6D 0 0.00000 -0.01313 0.03447 0.00000 0.00000
67 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283
69 6D+2 0.00000 -0.12083 0.07638 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.04175 0.00000
71 6 N 1S 0.00000 0.01848 0.01776 0.00000 0.00000
72 2S 0.00000 -0.19793 -0.08652 0.00000 0.00000
73 3S 0.00000 1.13034 0.58022 0.00000 0.00000
74 4PX 0.07802 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.08595
76 4PZ 0.00000 -0.39590 -0.24872 0.00000 0.00000
77 5PX 0.15638 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.46324
79 5PZ 0.00000 0.32831 -0.01450 0.00000 0.00000
80 6D 0 0.00000 -0.01313 -0.03447 0.00000 0.00000
81 6D+1 0.05328 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06283
83 6D+2 0.00000 -0.12083 -0.07638 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.04175 0.00000
85 7 H 1S 0.00000 -0.00108 0.24135 0.00000 0.19007
86 2S 0.00000 0.00447 -0.82074 0.00000 -1.20124
87 3PX -0.01762 0.00000 0.00000 0.00454 0.00000
88 3PY 0.00000 -0.00375 0.09914 0.00000 0.10708
89 3PZ 0.00000 0.00843 0.02977 0.00000 0.08909
90 8 H 1S 0.00000 -0.00108 0.24135 0.00000 -0.19007
91 2S 0.00000 0.00447 -0.82074 0.00000 1.20124
92 3PX -0.01762 0.00000 0.00000 -0.00454 0.00000
93 3PY 0.00000 0.00375 -0.09914 0.00000 0.10708
94 3PZ 0.00000 0.00843 0.02977 0.00000 -0.08909
95 9 H 1S 0.00000 -0.00108 -0.24135 0.00000 -0.19007
96 2S 0.00000 0.00447 0.82074 0.00000 1.20124
97 3PX 0.01762 0.00000 0.00000 -0.00454 0.00000
98 3PY 0.00000 -0.00375 -0.09914 0.00000 -0.10708
99 3PZ 0.00000 -0.00843 0.02977 0.00000 0.08909
100 10 H 1S 0.00000 -0.00108 -0.24135 0.00000 0.19007
101 2S 0.00000 0.00447 0.82074 0.00000 -1.20124
102 3PX 0.01762 0.00000 0.00000 0.00454 0.00000
103 3PY 0.00000 0.00375 0.09914 0.00000 -0.10708
104 3PZ 0.00000 -0.00843 0.02977 0.00000 -0.08909
46 47 48 49 50
(B2U)--V (B3G)--V (B1U)--V (AG)--V (B3U)--V
Eigenvalues -- 0.91124 0.93816 0.95385 0.97819 1.07219
1 1 C 1S 0.00926 -0.00039 -0.03139 -0.01245 0.00000
2 2S -0.54782 -0.05550 0.17407 -0.43342 0.00000
3 3S 1.35126 -1.01657 -0.50665 1.43024 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
5 4PY -0.27166 0.11374 -0.46544 -0.37284 0.00000
6 4PZ -0.18608 -0.49060 -0.23078 -0.11746 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
8 5PY 1.00691 1.16331 1.42010 0.68006 0.00000
9 5PZ 0.74889 0.68615 0.71958 0.47109 0.00000
10 6D 0 -0.03914 -0.15482 -0.09048 -0.05692 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309
12 6D-1 0.08795 -0.05016 0.09046 0.10065 0.00000
13 6D+2 -0.00912 -0.01164 0.02045 -0.08966 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910
15 2 C 1S -0.00926 0.00039 -0.03139 -0.01245 0.00000
16 2S 0.54782 0.05550 0.17407 -0.43342 0.00000
17 3S -1.35126 1.01657 -0.50665 1.43024 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
19 4PY -0.27166 0.11374 0.46544 0.37284 0.00000
20 4PZ 0.18608 0.49060 -0.23078 -0.11746 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
22 5PY 1.00691 1.16331 -1.42010 -0.68006 0.00000
23 5PZ -0.74889 -0.68615 0.71958 0.47109 0.00000
24 6D 0 0.03914 0.15482 -0.09048 -0.05692 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.20309
26 6D-1 0.08795 -0.05016 -0.09046 -0.10065 0.00000
27 6D+2 0.00912 0.01164 0.02045 -0.08966 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28910
29 3 C 1S 0.00926 0.00039 0.03139 -0.01245 0.00000
30 2S -0.54782 0.05550 -0.17407 -0.43342 0.00000
31 3S 1.35126 1.01657 0.50665 1.43024 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
33 4PY -0.27166 -0.11374 0.46544 -0.37284 0.00000
34 4PZ 0.18608 -0.49060 -0.23078 0.11746 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00251
36 5PY 1.00691 -1.16331 -1.42010 0.68006 0.00000
37 5PZ -0.74889 0.68615 0.71958 -0.47109 0.00000
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40 6D-1 -0.08795 -0.05016 0.09046 -0.10065 0.00000
41 6D+2 -0.00912 0.01164 -0.02045 -0.08966 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.28910
43 4 C 1S -0.00926 -0.00039 0.03139 -0.01245 0.00000
44 2S 0.54782 -0.05550 -0.17407 -0.43342 0.00000
45 3S -1.35126 -1.01657 0.50665 1.43024 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.05313
47 4PY -0.27166 -0.11374 -0.46544 0.37284 0.00000
48 4PZ -0.18608 0.49060 -0.23078 0.11746 0.00000
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50 5PY 1.00691 -1.16331 1.42010 -0.68006 0.00000
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71 6 N 1S 0.00000 0.00000 -0.02874 0.01861 0.00000
72 2S 0.00000 0.00000 0.23753 -0.09029 0.00000
73 3S 0.00000 0.00000 -1.10359 -0.15501 0.00000
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75 4PY -0.00374 -0.23456 0.00000 0.00000 0.00000
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78 5PY -0.10369 -0.62730 0.00000 0.00000 0.00000
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82 6D-1 -0.00849 0.05165 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.06909 -0.00895 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.16667 -0.13689 -0.07329 -0.15304 0.00000
86 2S -1.14470 -0.59280 -0.85541 -0.95417 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
88 3PY 0.12371 0.05333 0.07443 0.13302 0.00000
89 3PZ 0.05012 -0.05858 0.06557 0.06731 0.00000
90 8 H 1S 0.16667 0.13689 -0.07329 -0.15304 0.00000
91 2S 1.14470 0.59280 -0.85541 -0.95417 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
93 3PY 0.12371 0.05333 -0.07443 -0.13302 0.00000
94 3PZ -0.05012 0.05858 0.06557 0.06731 0.00000
95 9 H 1S -0.16667 0.13689 0.07329 -0.15304 0.00000
96 2S -1.14470 0.59280 0.85541 -0.95417 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
98 3PY 0.12371 -0.05333 -0.07443 0.13302 0.00000
99 3PZ -0.05012 -0.05858 0.06557 -0.06731 0.00000
100 10 H 1S 0.16667 -0.13689 0.07329 -0.15304 0.00000
101 2S 1.14470 -0.59280 0.85541 -0.95417 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.14606
103 3PY 0.12371 -0.05333 0.07443 -0.13302 0.00000
104 3PZ 0.05012 0.05858 0.06557 -0.06731 0.00000
51 52 53 54 55
(B1U)--V (AG)--V (B3U)--V (B1U)--V (B2U)--V
Eigenvalues -- 1.07381 1.07693 1.10380 1.10956 1.14433
1 1 C 1S -0.01005 0.00189 0.00000 -0.01713 -0.00439
2 2S -0.65779 0.39460 0.00000 -0.37972 0.38163
3 3S 0.89979 -0.47779 0.00000 4.45496 -1.58400
4 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
5 4PY 0.04072 -0.07681 0.00000 -0.20494 -0.09671
6 4PZ -0.10401 0.21925 0.00000 0.29155 -0.02635
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8 5PY 0.37640 -0.35454 0.00000 -1.75607 1.14956
9 5PZ 0.31072 -0.63807 0.00000 -2.74077 -0.33486
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12 6D-1 -0.03418 0.02900 0.00000 0.09380 0.18773
13 6D+2 0.12874 -0.16677 0.00000 -0.09490 0.06168
14 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000
15 2 C 1S -0.01005 0.00189 0.00000 -0.01713 0.00439
16 2S -0.65779 0.39460 0.00000 -0.37972 -0.38163
17 3S 0.89979 -0.47779 0.00000 4.45496 1.58400
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20 4PZ -0.10401 0.21925 0.00000 0.29155 0.02635
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22 5PY -0.37640 0.35454 0.00000 1.75607 1.14956
23 5PZ 0.31072 -0.63807 0.00000 -2.74077 0.33486
24 6D 0 0.09659 -0.04134 0.00000 0.14445 -0.09028
25 6D+1 0.00000 0.00000 0.00570 0.00000 0.00000
26 6D-1 0.03418 -0.02900 0.00000 -0.09380 0.18773
27 6D+2 0.12874 -0.16677 0.00000 -0.09490 -0.06168
28 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000
29 3 C 1S 0.01005 0.00189 0.00000 0.01713 -0.00439
30 2S 0.65779 0.39460 0.00000 0.37972 0.38163
31 3S -0.89979 -0.47779 0.00000 -4.45496 -1.58400
32 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
33 4PY -0.04072 -0.07681 0.00000 0.20494 -0.09671
34 4PZ -0.10401 -0.21925 0.00000 0.29155 0.02635
35 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000
36 5PY -0.37640 -0.35454 0.00000 1.75607 1.14956
37 5PZ 0.31072 0.63807 0.00000 -2.74077 0.33486
38 6D 0 -0.09659 -0.04134 0.00000 -0.14445 0.09028
39 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000
40 6D-1 -0.03418 -0.02900 0.00000 0.09380 -0.18773
41 6D+2 -0.12874 -0.16677 0.00000 0.09490 0.06168
42 6D-2 0.00000 0.00000 0.11289 0.00000 0.00000
43 4 C 1S 0.01005 0.00189 0.00000 0.01713 0.00439
44 2S 0.65779 0.39460 0.00000 0.37972 -0.38163
45 3S -0.89979 -0.47779 0.00000 -4.45496 1.58400
46 4PX 0.00000 0.00000 0.05414 0.00000 0.00000
47 4PY 0.04072 0.07681 0.00000 -0.20494 -0.09671
48 4PZ -0.10401 -0.21925 0.00000 0.29155 -0.02635
49 5PX 0.00000 0.00000 -0.27334 0.00000 0.00000
50 5PY 0.37640 0.35454 0.00000 -1.75607 1.14956
51 5PZ 0.31072 0.63807 0.00000 -2.74077 -0.33486
52 6D 0 -0.09659 -0.04134 0.00000 -0.14445 -0.09028
53 6D+1 0.00000 0.00000 -0.00570 0.00000 0.00000
54 6D-1 0.03418 0.02900 0.00000 -0.09380 -0.18773
55 6D+2 -0.12874 -0.16677 0.00000 0.09490 -0.06168
56 6D-2 0.00000 0.00000 -0.11289 0.00000 0.00000
57 5 N 1S -0.02682 0.04399 0.00000 0.05982 0.00000
58 2S 0.08806 -0.19680 0.00000 -0.12076 0.00000
59 3S -0.04860 -0.11910 0.00000 -1.85359 0.00000
60 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506
62 4PZ 0.35050 -0.37075 0.00000 -0.02496 0.00000
63 5PX 0.00000 0.00000 1.03015 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 1.70068
65 5PZ -0.88898 1.24755 0.00000 1.51297 0.00000
66 6D 0 -0.06232 0.05368 0.00000 -0.02628 0.00000
67 6D+1 0.00000 0.00000 0.05768 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.06272
69 6D+2 0.08180 -0.05688 0.00000 0.01872 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.02682 0.04399 0.00000 -0.05982 0.00000
72 2S -0.08806 -0.19680 0.00000 0.12076 0.00000
73 3S 0.04860 -0.11910 0.00000 1.85359 0.00000
74 4PX 0.00000 0.00000 -0.69813 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.49506
76 4PZ 0.35050 0.37075 0.00000 -0.02496 0.00000
77 5PX 0.00000 0.00000 1.03015 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 1.70068
79 5PZ -0.88898 -1.24755 0.00000 1.51297 0.00000
80 6D 0 0.06232 0.05368 0.00000 0.02628 0.00000
81 6D+1 0.00000 0.00000 -0.05768 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.06272
83 6D+2 -0.08180 -0.05688 0.00000 -0.01872 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.02025 0.03467 0.00000 0.43446 -0.26218
86 2S -0.48285 0.36112 0.00000 0.60206 -0.17887
87 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
88 3PY 0.04149 -0.02066 0.00000 0.11115 -0.07560
89 3PZ 0.02054 -0.01964 0.00000 0.07231 0.01225
90 8 H 1S -0.02025 0.03467 0.00000 0.43446 0.26218
91 2S -0.48285 0.36112 0.00000 0.60206 0.17887
92 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
93 3PY -0.04149 0.02066 0.00000 -0.11115 -0.07560
94 3PZ 0.02054 -0.01964 0.00000 0.07231 -0.01225
95 9 H 1S 0.02025 0.03467 0.00000 -0.43446 -0.26218
96 2S 0.48285 0.36112 0.00000 -0.60206 -0.17887
97 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
98 3PY -0.04149 -0.02066 0.00000 -0.11115 -0.07560
99 3PZ 0.02054 0.01964 0.00000 0.07231 -0.01225
100 10 H 1S 0.02025 0.03467 0.00000 -0.43446 0.26218
101 2S 0.48285 0.36112 0.00000 -0.60206 0.17887
102 3PX 0.00000 0.00000 0.00349 0.00000 0.00000
103 3PY 0.04149 0.02066 0.00000 0.11115 -0.07560
104 3PZ 0.02054 0.01964 0.00000 0.07231 0.01225
56 57 58 59 60
(B2G)--V (B3G)--V (B1G)--V (B1G)--V (B1U)--V
Eigenvalues -- 1.16680 1.18292 1.19304 1.25759 1.27572
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2 2S 0.00000 -0.81296 0.00000 0.00000 -0.58964
3 3S 0.00000 3.49384 0.00000 0.00000 3.30399
4 4PX 0.10538 0.00000 0.11193 0.11400 0.00000
5 4PY 0.00000 -0.09872 0.00000 0.00000 -0.12472
6 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115
7 5PX -0.61145 0.00000 -0.05146 -0.18599 0.00000
8 5PY 0.00000 1.09549 0.00000 0.00000 1.14416
9 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619
10 6D 0 0.00000 0.13464 0.00000 0.00000 0.02847
11 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000
12 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663
13 6D+2 0.00000 0.08628 0.00000 0.00000 -0.02284
14 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000
15 2 C 1S 0.00000 0.02939 0.00000 0.00000 -0.02045
16 2S 0.00000 0.81296 0.00000 0.00000 -0.58964
17 3S 0.00000 -3.49384 0.00000 0.00000 3.30399
18 4PX 0.10538 0.00000 -0.11193 -0.11400 0.00000
19 4PY 0.00000 -0.09872 0.00000 0.00000 0.12472
20 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115
21 5PX -0.61145 0.00000 0.05146 0.18599 0.00000
22 5PY 0.00000 1.09549 0.00000 0.00000 -1.14416
23 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619
24 6D 0 0.00000 -0.13464 0.00000 0.00000 0.02847
25 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000
26 6D-1 0.00000 -0.04464 0.00000 0.00000 0.07663
27 6D+2 0.00000 -0.08628 0.00000 0.00000 -0.02284
28 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000
29 3 C 1S 0.00000 0.02939 0.00000 0.00000 0.02045
30 2S 0.00000 0.81296 0.00000 0.00000 0.58964
31 3S 0.00000 -3.49384 0.00000 0.00000 -3.30399
32 4PX -0.10538 0.00000 0.11193 0.11400 0.00000
33 4PY 0.00000 0.09872 0.00000 0.00000 0.12472
34 4PZ 0.00000 0.11837 0.00000 0.00000 0.09115
35 5PX 0.61145 0.00000 -0.05146 -0.18599 0.00000
36 5PY 0.00000 -1.09549 0.00000 0.00000 -1.14416
37 5PZ 0.00000 -1.08183 0.00000 0.00000 -1.18619
38 6D 0 0.00000 -0.13464 0.00000 0.00000 -0.02847
39 6D+1 -0.05171 0.00000 -0.36735 -0.02254 0.00000
40 6D-1 0.00000 -0.04464 0.00000 0.00000 -0.07663
41 6D+2 0.00000 -0.08628 0.00000 0.00000 0.02284
42 6D-2 -0.06191 0.00000 -0.09143 0.36523 0.00000
43 4 C 1S 0.00000 -0.02939 0.00000 0.00000 0.02045
44 2S 0.00000 -0.81296 0.00000 0.00000 0.58964
45 3S 0.00000 3.49384 0.00000 0.00000 -3.30399
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47 4PY 0.00000 0.09872 0.00000 0.00000 -0.12472
48 4PZ 0.00000 -0.11837 0.00000 0.00000 0.09115
49 5PX 0.61145 0.00000 0.05146 0.18599 0.00000
50 5PY 0.00000 -1.09549 0.00000 0.00000 1.14416
51 5PZ 0.00000 1.08183 0.00000 0.00000 -1.18619
52 6D 0 0.00000 0.13464 0.00000 0.00000 -0.02847
53 6D+1 -0.05171 0.00000 0.36735 0.02254 0.00000
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55 6D+2 0.00000 0.08628 0.00000 0.00000 0.02284
56 6D-2 0.06191 0.00000 -0.09143 0.36523 0.00000
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58 2S 0.00000 0.00000 0.00000 0.00000 0.00912
59 3S 0.00000 0.00000 0.00000 0.00000 0.26848
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62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.42817
63 5PX 1.17732 0.00000 0.00000 0.00000 0.00000
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67 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00580
70 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00356
72 2S 0.00000 0.00000 0.00000 0.00000 -0.00912
73 3S 0.00000 0.00000 0.00000 0.00000 -0.26848
74 4PX 0.70186 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.02987 0.00000 0.00000 0.00000
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81 6D+1 0.03002 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.04212 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00580
84 6D-2 0.00000 0.00000 0.13183 -0.05866 0.00000
85 7 H 1S 0.00000 -0.43458 0.00000 0.00000 -0.46686
86 2S 0.00000 -0.53184 0.00000 0.00000 -0.50344
87 3PX -0.08328 0.00000 0.08470 0.19774 0.00000
88 3PY 0.00000 0.05499 0.00000 0.00000 0.06734
89 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123
90 8 H 1S 0.00000 0.43458 0.00000 0.00000 -0.46686
91 2S 0.00000 0.53184 0.00000 0.00000 -0.50344
92 3PX -0.08328 0.00000 -0.08470 -0.19774 0.00000
93 3PY 0.00000 0.05499 0.00000 0.00000 -0.06734
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96 2S 0.00000 0.53184 0.00000 0.00000 0.50344
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99 3PZ 0.00000 0.00757 0.00000 0.00000 -0.04123
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101 2S 0.00000 -0.53184 0.00000 0.00000 0.50344
102 3PX 0.08328 0.00000 -0.08470 -0.19774 0.00000
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104 3PZ 0.00000 -0.00757 0.00000 0.00000 -0.04123
61 62 63 64 65
(B3G)--V (B2U)--V (AU)--V (B2G)--V (B3U)--V
Eigenvalues -- 1.31985 1.37971 1.39634 1.41295 1.42795
1 1 C 1S 0.00997 -0.00748 0.00000 0.00000 0.00000
2 2S 0.36860 -0.41602 0.00000 0.00000 0.00000
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6 4PZ -0.01820 -0.01729 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.26909 0.53532 0.08656
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10 6D 0 -0.06397 -0.02150 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 -0.07558 -0.13458 0.34215
12 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000
13 6D+2 0.18746 0.15615 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.32895 -0.36194 -0.30000
15 2 C 1S -0.00997 0.00748 0.00000 0.00000 0.00000
16 2S -0.36860 0.41602 0.00000 0.00000 0.00000
17 3S 3.53716 1.62623 0.00000 0.00000 0.00000
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19 4PY -0.13566 0.29660 0.00000 0.00000 0.00000
20 4PZ 0.01820 0.01729 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.26909 0.53532 0.08656
22 5PY 3.93667 -0.37677 0.00000 0.00000 0.00000
23 5PZ 0.92269 1.43794 0.00000 0.00000 0.00000
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25 6D+1 0.00000 0.00000 0.07558 -0.13458 0.34215
26 6D-1 0.15334 0.18643 0.00000 0.00000 0.00000
27 6D+2 -0.18746 -0.15615 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.32895 0.36194 0.30000
29 3 C 1S -0.00997 -0.00748 0.00000 0.00000 0.00000
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31 3S 3.53716 -1.62623 0.00000 0.00000 0.00000
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33 4PY 0.13566 0.29660 0.00000 0.00000 0.00000
34 4PZ -0.01820 0.01729 0.00000 0.00000 0.00000
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37 5PZ -0.92269 1.43794 0.00000 0.00000 0.00000
38 6D 0 0.06397 -0.02150 0.00000 0.00000 0.00000
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42 6D-2 0.00000 0.00000 -0.32895 0.36194 -0.30000
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45 3S -3.53716 1.62623 0.00000 0.00000 0.00000
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47 4PY 0.13566 0.29660 0.00000 0.00000 0.00000
48 4PZ 0.01820 -0.01729 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 -0.26909 -0.53532 0.08656
50 5PY -3.93667 -0.37677 0.00000 0.00000 0.00000
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52 6D 0 -0.06397 0.02150 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.07558 -0.13458 -0.34215
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58 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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61 4PY -0.53245 -0.11826 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 -0.52539 -0.32949
64 5PY 3.49708 2.13285 0.00000 0.00000 0.00000
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70 6D-2 0.00000 0.00000 -0.14715 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00000 0.00000 0.00000 0.00000 0.00000
73 3S 0.00000 0.00000 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 0.02234 -0.16595
75 4PY 0.53245 -0.11826 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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78 5PY -3.49708 2.13285 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.20366 0.13594
82 6D-1 -0.08730 -0.07601 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.14715 0.00000 0.00000
85 7 H 1S -0.34767 0.46610 0.00000 0.00000 0.00000
86 2S -0.57442 0.48530 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.26809 -0.20752 0.07647
88 3PY -0.06284 0.02030 0.00000 0.00000 0.00000
89 3PZ -0.00713 -0.00547 0.00000 0.00000 0.00000
90 8 H 1S 0.34767 -0.46610 0.00000 0.00000 0.00000
91 2S 0.57442 -0.48530 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 -0.26809 -0.20752 0.07647
93 3PY -0.06284 0.02030 0.00000 0.00000 0.00000
94 3PZ 0.00713 0.00547 0.00000 0.00000 0.00000
95 9 H 1S 0.34767 0.46610 0.00000 0.00000 0.00000
96 2S 0.57442 0.48530 0.00000 0.00000 0.00000
97 3PX 0.00000 0.00000 -0.26809 0.20752 0.07647
98 3PY 0.06284 0.02030 0.00000 0.00000 0.00000
99 3PZ -0.00713 0.00547 0.00000 0.00000 0.00000
100 10 H 1S -0.34767 -0.46610 0.00000 0.00000 0.00000
101 2S -0.57442 -0.48530 0.00000 0.00000 0.00000
102 3PX 0.00000 0.00000 0.26809 0.20752 0.07647
103 3PY 0.06284 0.02030 0.00000 0.00000 0.00000
104 3PZ 0.00713 -0.00547 0.00000 0.00000 0.00000
66 67 68 69 70
(AG)--V (B3G)--V (AG)--V (B2U)--V (AG)--V
Eigenvalues -- 1.52194 1.58356 1.62682 1.74271 1.80678
1 1 C 1S -0.02646 -0.05097 0.01312 -0.00851 0.01419
2 2S -0.23395 -0.59286 0.18600 0.08530 -0.12382
3 3S 0.37237 3.09216 -1.16040 0.21261 -0.47145
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.14538 0.19655 0.13342 0.03282 0.12881
6 4PZ -0.04070 -0.14335 -0.17474 -0.11831 -0.01600
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.48440 -2.27873 0.56107 -0.36933 0.31907
9 5PZ 0.42031 -2.75502 -0.15574 0.37878 -0.52914
10 6D 0 0.07588 0.05698 -0.05960 -0.25278 0.04116
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.22303 0.22328 0.20349 -0.03065 0.24443
13 6D+2 -0.32349 0.09086 0.26967 -0.21886 0.19166
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02646 0.05097 0.01312 0.00851 0.01419
16 2S -0.23395 0.59286 0.18600 -0.08530 -0.12382
17 3S 0.37237 -3.09216 -1.16040 -0.21261 -0.47145
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.14538 0.19655 -0.13342 0.03282 -0.12881
20 4PZ -0.04070 0.14335 -0.17474 0.11831 -0.01600
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.48440 -2.27873 -0.56107 -0.36933 -0.31907
23 5PZ 0.42031 2.75502 -0.15574 -0.37878 -0.52914
24 6D 0 0.07588 -0.05698 -0.05960 0.25278 0.04116
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.22303 0.22328 -0.20349 -0.03065 -0.24443
27 6D+2 -0.32349 -0.09086 0.26967 0.21886 0.19166
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02646 0.05097 0.01312 -0.00851 0.01419
30 2S -0.23395 0.59286 0.18600 0.08530 -0.12382
31 3S 0.37237 -3.09216 -1.16040 0.21261 -0.47145
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.14538 -0.19655 0.13342 0.03282 0.12881
34 4PZ 0.04070 -0.14335 0.17474 0.11831 0.01600
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.48440 2.27873 0.56107 -0.36933 0.31907
37 5PZ -0.42031 -2.75502 0.15574 -0.37878 0.52914
38 6D 0 0.07588 -0.05698 -0.05960 -0.25278 0.04116
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.22303 0.22328 -0.20349 0.03065 -0.24443
41 6D+2 -0.32349 -0.09086 0.26967 -0.21886 0.19166
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02646 -0.05097 0.01312 0.00851 0.01419
44 2S -0.23395 -0.59286 0.18600 -0.08530 -0.12382
45 3S 0.37237 3.09216 -1.16040 -0.21261 -0.47145
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.14538 -0.19655 -0.13342 0.03282 -0.12881
48 4PZ 0.04070 0.14335 0.17474 -0.11831 0.01600
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.48440 2.27873 -0.56107 -0.36933 -0.31907
51 5PZ -0.42031 2.75502 0.15574 0.37878 0.52914
52 6D 0 0.07588 0.05698 -0.05960 0.25278 0.04116
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.22303 0.22328 0.20349 0.03065 0.24443
55 6D+2 -0.32349 0.09086 0.26967 0.21886 0.19166
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692
58 2S -0.38317 0.00000 -0.98064 0.00000 0.26264
59 3S 0.78473 0.00000 3.17477 0.00000 1.10107
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.25729 0.00000 -0.28501 0.00000
62 4PZ 0.20857 0.00000 -0.16574 0.00000 -0.33148
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 1.23648 0.00000 0.12652 0.00000
65 5PZ -0.72784 0.00000 -0.78138 0.00000 0.06496
66 6D 0 0.07576 0.00000 -0.09222 0.00000 0.10959
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.08857 0.00000 -0.01333 0.00000
69 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.01651 0.00000 -0.04112 0.00000 -0.03692
72 2S -0.38317 0.00000 -0.98064 0.00000 0.26264
73 3S 0.78473 0.00000 3.17477 0.00000 1.10107
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.25729 0.00000 -0.28501 0.00000
76 4PZ -0.20857 0.00000 0.16574 0.00000 0.33148
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -1.23648 0.00000 0.12652 0.00000
79 5PZ 0.72784 0.00000 0.78138 0.00000 -0.06496
80 6D 0 0.07576 0.00000 -0.09222 0.00000 0.10959
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.08857 0.00000 0.01333 0.00000
83 6D+2 -0.00895 0.00000 0.15534 0.00000 0.00163
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.60519 0.54028 0.04181 -0.09718 -0.02017
86 2S -0.19565 1.03355 -0.02109 0.12127 0.04021
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.07810 0.13248 0.03000 0.13912 -0.25670
89 3PZ -0.03796 0.07352 -0.12935 -0.33518 0.31833
90 8 H 1S -0.60519 -0.54028 0.04181 0.09718 -0.02017
91 2S -0.19565 -1.03355 -0.02109 -0.12127 0.04021
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.07810 0.13248 -0.03000 0.13912 0.25670
94 3PZ -0.03796 -0.07352 -0.12935 0.33518 0.31833
95 9 H 1S -0.60519 -0.54028 0.04181 -0.09718 -0.02017
96 2S -0.19565 -1.03355 -0.02109 0.12127 0.04021
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.07810 -0.13248 0.03000 0.13912 -0.25670
99 3PZ 0.03796 0.07352 0.12935 0.33518 -0.31833
100 10 H 1S -0.60519 0.54028 0.04181 0.09718 -0.02017
101 2S -0.19565 1.03355 -0.02109 -0.12127 0.04021
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.07810 -0.13248 -0.03000 0.13912 0.25670
104 3PZ 0.03796 -0.07352 0.12935 -0.33518 -0.31833
71 72 73 74 75
(AU)--V (B1U)--V (B3G)--V (AG)--V (B3U)--V
Eigenvalues -- 1.82223 1.82529 1.84134 1.88793 1.90607
1 1 C 1S 0.00000 -0.00673 -0.00836 -0.01387 0.00000
2 2S 0.00000 -0.18270 0.20034 -0.40728 0.00000
3 3S 0.00000 1.08134 0.48582 -0.33937 0.00000
4 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418
5 4PY 0.00000 0.10384 0.06298 0.07851 0.00000
6 4PZ 0.00000 -0.02006 -0.32967 0.15513 0.00000
7 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632
8 5PY 0.00000 1.11472 1.35092 0.09515 0.00000
9 5PZ 0.00000 -1.40862 -1.15687 -0.54153 0.00000
10 6D 0 0.00000 -0.01621 0.18948 0.39542 0.00000
11 6D+1 0.48182 0.00000 0.00000 0.00000 -0.24814
12 6D-1 0.00000 0.27675 0.07171 -0.10106 0.00000
13 6D+2 0.00000 0.14255 0.16162 -0.03037 0.00000
14 6D-2 -0.07227 0.00000 0.00000 0.00000 -0.17601
15 2 C 1S 0.00000 -0.00673 0.00836 -0.01387 0.00000
16 2S 0.00000 -0.18270 -0.20034 -0.40728 0.00000
17 3S 0.00000 1.08134 -0.48582 -0.33937 0.00000
18 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418
19 4PY 0.00000 -0.10384 0.06298 -0.07851 0.00000
20 4PZ 0.00000 -0.02006 0.32967 0.15513 0.00000
21 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632
22 5PY 0.00000 -1.11472 1.35092 -0.09515 0.00000
23 5PZ 0.00000 -1.40862 1.15687 -0.54153 0.00000
24 6D 0 0.00000 -0.01621 -0.18948 0.39542 0.00000
25 6D+1 -0.48182 0.00000 0.00000 0.00000 -0.24814
26 6D-1 0.00000 -0.27675 0.07171 0.10106 0.00000
27 6D+2 0.00000 0.14255 -0.16162 -0.03037 0.00000
28 6D-2 -0.07227 0.00000 0.00000 0.00000 0.17601
29 3 C 1S 0.00000 0.00673 0.00836 -0.01387 0.00000
30 2S 0.00000 0.18270 -0.20034 -0.40728 0.00000
31 3S 0.00000 -1.08134 -0.48582 -0.33937 0.00000
32 4PX 0.16035 0.00000 0.00000 0.00000 -0.14418
33 4PY 0.00000 -0.10384 -0.06298 0.07851 0.00000
34 4PZ 0.00000 -0.02006 -0.32967 -0.15513 0.00000
35 5PX 0.46686 0.00000 0.00000 0.00000 -0.16632
36 5PY 0.00000 -1.11472 -1.35092 0.09515 0.00000
37 5PZ 0.00000 -1.40862 -1.15687 0.54153 0.00000
38 6D 0 0.00000 0.01621 -0.18948 0.39542 0.00000
39 6D+1 0.48182 0.00000 0.00000 0.00000 0.24814
40 6D-1 0.00000 0.27675 0.07171 0.10106 0.00000
41 6D+2 0.00000 -0.14255 -0.16162 -0.03037 0.00000
42 6D-2 0.07227 0.00000 0.00000 0.00000 -0.17601
43 4 C 1S 0.00000 0.00673 -0.00836 -0.01387 0.00000
44 2S 0.00000 0.18270 0.20034 -0.40728 0.00000
45 3S 0.00000 -1.08134 0.48582 -0.33937 0.00000
46 4PX -0.16035 0.00000 0.00000 0.00000 -0.14418
47 4PY 0.00000 0.10384 -0.06298 -0.07851 0.00000
48 4PZ 0.00000 -0.02006 0.32967 -0.15513 0.00000
49 5PX -0.46686 0.00000 0.00000 0.00000 -0.16632
50 5PY 0.00000 1.11472 -1.35092 -0.09515 0.00000
51 5PZ 0.00000 -1.40862 1.15687 0.54153 0.00000
52 6D 0 0.00000 0.01621 0.18948 0.39542 0.00000
53 6D+1 -0.48182 0.00000 0.00000 0.00000 0.24814
54 6D-1 0.00000 -0.27675 0.07171 -0.10106 0.00000
55 6D+2 0.00000 -0.14255 0.16162 -0.03037 0.00000
56 6D-2 0.07227 0.00000 0.00000 0.00000 0.17601
57 5 N 1S 0.00000 -0.03994 0.00000 -0.01781 0.00000
58 2S 0.00000 -0.24503 0.00000 -0.65506 0.00000
59 3S 0.00000 2.43099 0.00000 1.40976 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200
61 4PY 0.00000 0.00000 0.25662 0.00000 0.00000
62 4PZ 0.00000 -0.23206 0.00000 -0.12541 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.24494
64 5PY 0.00000 0.00000 0.62050 0.00000 0.00000
65 5PZ 0.00000 -0.02441 0.00000 -0.11082 0.00000
66 6D 0 0.00000 0.17371 0.00000 -0.23423 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.12013
68 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000
69 6D+2 0.00000 0.06255 0.00000 -0.02244 0.00000
70 6D-2 0.25234 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.03994 0.00000 -0.01781 0.00000
72 2S 0.00000 0.24503 0.00000 -0.65506 0.00000
73 3S 0.00000 -2.43099 0.00000 1.40976 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 -0.06200
75 4PY 0.00000 0.00000 -0.25662 0.00000 0.00000
76 4PZ 0.00000 -0.23206 0.00000 0.12541 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.24494
78 5PY 0.00000 0.00000 -0.62050 0.00000 0.00000
79 5PZ 0.00000 -0.02441 0.00000 0.11082 0.00000
80 6D 0 0.00000 -0.17371 0.00000 -0.23423 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.12013
82 6D-1 0.00000 0.00000 0.02529 0.00000 0.00000
83 6D+2 0.00000 -0.06255 0.00000 -0.02244 0.00000
84 6D-2 -0.25234 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.26448 -0.14145 0.19105 0.00000
86 2S 0.00000 0.00424 -0.15244 -0.01347 0.00000
87 3PX 0.27567 0.00000 0.00000 0.00000 0.55426
88 3PY 0.00000 -0.23099 -0.20108 0.01678 0.00000
89 3PZ 0.00000 0.36102 0.42342 0.10931 0.00000
90 8 H 1S 0.00000 -0.26448 0.14145 0.19105 0.00000
91 2S 0.00000 0.00424 0.15244 -0.01347 0.00000
92 3PX -0.27567 0.00000 0.00000 0.00000 0.55426
93 3PY 0.00000 0.23099 -0.20108 -0.01678 0.00000
94 3PZ 0.00000 0.36102 -0.42342 0.10931 0.00000
95 9 H 1S 0.00000 0.26448 0.14145 0.19105 0.00000
96 2S 0.00000 -0.00424 0.15244 -0.01347 0.00000
97 3PX -0.27567 0.00000 0.00000 0.00000 0.55426
98 3PY 0.00000 0.23099 0.20108 0.01678 0.00000
99 3PZ 0.00000 0.36102 0.42342 -0.10931 0.00000
100 10 H 1S 0.00000 0.26448 -0.14145 0.19105 0.00000
101 2S 0.00000 -0.00424 -0.15244 -0.01347 0.00000
102 3PX 0.27567 0.00000 0.00000 0.00000 0.55426
103 3PY 0.00000 -0.23099 0.20108 -0.01678 0.00000
104 3PZ 0.00000 0.36102 -0.42342 -0.10931 0.00000
76 77 78 79 80
(B1U)--V (B2U)--V (B2G)--V (B1G)--V (B1U)--V
Eigenvalues -- 1.91577 1.91778 1.96183 1.97165 2.02626
1 1 C 1S 0.03471 -0.01936 0.00000 0.00000 0.02719
2 2S 0.41795 -0.41856 0.00000 0.00000 -0.02968
3 3S -2.94804 0.79153 0.00000 0.00000 -4.05778
4 4PX 0.00000 0.00000 -0.14104 -0.11845 0.00000
5 4PY 0.12800 0.05630 0.00000 0.00000 0.00268
6 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422
7 5PX 0.00000 0.00000 -0.42979 -0.06845 0.00000
8 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350
9 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622
10 6D 0 0.00793 0.03456 0.00000 0.00000 -0.16530
11 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000
12 6D-1 -0.06520 0.26820 0.00000 0.00000 0.24232
13 6D+2 0.37711 -0.30590 0.00000 0.00000 0.00208
14 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000
15 2 C 1S 0.03471 0.01936 0.00000 0.00000 0.02719
16 2S 0.41795 0.41856 0.00000 0.00000 -0.02968
17 3S -2.94804 -0.79153 0.00000 0.00000 -4.05778
18 4PX 0.00000 0.00000 -0.14104 0.11845 0.00000
19 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268
20 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422
21 5PX 0.00000 0.00000 -0.42979 0.06845 0.00000
22 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350
23 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622
24 6D 0 0.00793 -0.03456 0.00000 0.00000 -0.16530
25 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000
26 6D-1 0.06520 0.26820 0.00000 0.00000 -0.24232
27 6D+2 0.37711 0.30590 0.00000 0.00000 0.00208
28 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000
29 3 C 1S -0.03471 -0.01936 0.00000 0.00000 -0.02719
30 2S -0.41795 -0.41856 0.00000 0.00000 0.02968
31 3S 2.94804 0.79153 0.00000 0.00000 4.05778
32 4PX 0.00000 0.00000 0.14104 -0.11845 0.00000
33 4PY -0.12800 0.05630 0.00000 0.00000 -0.00268
34 4PZ -0.13919 -0.02399 0.00000 0.00000 0.20422
35 5PX 0.00000 0.00000 0.42979 -0.06845 0.00000
36 5PY -1.21555 -0.25398 0.00000 0.00000 -1.96350
37 5PZ 0.52366 -0.07074 0.00000 0.00000 1.68622
38 6D 0 -0.00793 0.03456 0.00000 0.00000 0.16530
39 6D+1 0.00000 0.00000 0.22955 0.17480 0.00000
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41 6D+2 -0.37711 -0.30590 0.00000 0.00000 -0.00208
42 6D-2 0.00000 0.00000 0.26519 -0.35590 0.00000
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45 3S 2.94804 -0.79153 0.00000 0.00000 4.05778
46 4PX 0.00000 0.00000 0.14104 0.11845 0.00000
47 4PY 0.12800 0.05630 0.00000 0.00000 0.00268
48 4PZ -0.13919 0.02399 0.00000 0.00000 0.20422
49 5PX 0.00000 0.00000 0.42979 0.06845 0.00000
50 5PY 1.21555 -0.25398 0.00000 0.00000 1.96350
51 5PZ 0.52366 0.07074 0.00000 0.00000 1.68622
52 6D 0 -0.00793 -0.03456 0.00000 0.00000 0.16530
53 6D+1 0.00000 0.00000 0.22955 -0.17480 0.00000
54 6D-1 0.06520 -0.26820 0.00000 0.00000 -0.24232
55 6D+2 -0.37711 0.30590 0.00000 0.00000 -0.00208
56 6D-2 0.00000 0.00000 -0.26519 -0.35590 0.00000
57 5 N 1S -0.04689 0.00000 0.00000 0.00000 -0.04963
58 2S -0.79987 0.00000 0.00000 0.00000 -1.15514
59 3S 3.57192 0.00000 0.00000 0.00000 4.27783
60 4PX 0.00000 0.00000 -0.25919 0.00000 0.00000
61 4PY 0.00000 0.30872 0.00000 0.00000 0.00000
62 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476
63 5PX 0.00000 0.00000 0.32744 0.00000 0.00000
64 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000
65 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321
66 6D 0 -0.29118 0.00000 0.00000 0.00000 0.07001
67 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000
68 6D-1 0.00000 0.05666 0.00000 0.00000 0.00000
69 6D+2 0.11080 0.00000 0.00000 0.00000 0.16694
70 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000
71 6 N 1S 0.04689 0.00000 0.00000 0.00000 0.04963
72 2S 0.79987 0.00000 0.00000 0.00000 1.15514
73 3S -3.57192 0.00000 0.00000 0.00000 -4.27783
74 4PX 0.00000 0.00000 0.25919 0.00000 0.00000
75 4PY 0.00000 0.30872 0.00000 0.00000 0.00000
76 4PZ -0.28157 0.00000 0.00000 0.00000 0.19476
77 5PX 0.00000 0.00000 -0.32744 0.00000 0.00000
78 5PY 0.00000 -0.61439 0.00000 0.00000 0.00000
79 5PZ -0.78294 0.00000 0.00000 0.00000 -1.72321
80 6D 0 0.29118 0.00000 0.00000 0.00000 -0.07001
81 6D+1 0.00000 0.00000 -0.27133 0.00000 0.00000
82 6D-1 0.00000 -0.05666 0.00000 0.00000 0.00000
83 6D+2 -0.11080 0.00000 0.00000 0.00000 -0.16694
84 6D-2 0.00000 0.00000 0.00000 -0.07562 0.00000
85 7 H 1S 0.24509 -0.31256 0.00000 0.00000 -0.29355
86 2S -0.28105 0.14365 0.00000 0.00000 -0.51124
87 3PX 0.00000 0.00000 0.43371 0.54886 0.00000
88 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697
89 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976
90 8 H 1S 0.24509 0.31256 0.00000 0.00000 -0.29355
91 2S -0.28105 -0.14365 0.00000 0.00000 -0.51124
92 3PX 0.00000 0.00000 0.43371 -0.54886 0.00000
93 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697
94 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976
95 9 H 1S -0.24509 -0.31256 0.00000 0.00000 0.29355
96 2S 0.28105 0.14365 0.00000 0.00000 0.51124
97 3PX 0.00000 0.00000 -0.43371 0.54886 0.00000
98 3PY -0.09333 -0.25115 0.00000 0.00000 0.01697
99 3PZ 0.03871 0.04220 0.00000 0.00000 -0.28976
100 10 H 1S -0.24509 0.31256 0.00000 0.00000 0.29355
101 2S 0.28105 -0.14365 0.00000 0.00000 0.51124
102 3PX 0.00000 0.00000 -0.43371 -0.54886 0.00000
103 3PY 0.09333 -0.25115 0.00000 0.00000 -0.01697
104 3PZ 0.03871 -0.04220 0.00000 0.00000 -0.28976
81 82 83 84 85
(B2G)--V (B2U)--V (B1U)--V (AG)--V (B3G)--V
Eigenvalues -- 2.10921 2.12410 2.20956 2.23138 2.26127
1 1 C 1S 0.00000 0.05795 -0.05030 -0.00446 -0.07259
2 2S 0.00000 0.52854 -0.09760 0.31482 -0.50546
3 3S 0.00000 -0.37199 2.52090 -0.31349 3.80673
4 4PX -0.08374 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00297 0.04701 -0.09164 -0.21987
6 4PZ 0.00000 -0.23833 -0.60537 0.03982 -0.42414
7 5PX 0.14501 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.83160 0.12629 0.16577 -1.19164
9 5PZ 0.00000 0.61731 -1.59431 -0.08795 -1.67066
10 6D 0 0.00000 -0.12741 0.71760 -0.22965 0.46630
11 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.31150 0.05277 -0.29785 0.14500
13 6D+2 0.00000 0.44089 -0.23190 -0.18667 -0.38562
14 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.05795 -0.05030 -0.00446 0.07259
16 2S 0.00000 -0.52854 -0.09760 0.31482 0.50546
17 3S 0.00000 0.37199 2.52090 -0.31349 -3.80673
18 4PX -0.08374 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00297 -0.04701 0.09164 -0.21987
20 4PZ 0.00000 0.23833 -0.60537 0.03982 0.42414
21 5PX 0.14501 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.83160 -0.12629 -0.16577 -1.19164
23 5PZ 0.00000 -0.61731 -1.59431 -0.08795 1.67066
24 6D 0 0.00000 0.12741 0.71760 -0.22965 -0.46630
25 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.31150 -0.05277 0.29785 0.14500
27 6D+2 0.00000 -0.44089 -0.23190 -0.18667 0.38562
28 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.05795 0.05030 -0.00446 0.07259
30 2S 0.00000 0.52854 0.09760 0.31482 0.50546
31 3S 0.00000 -0.37199 -2.52090 -0.31349 -3.80673
32 4PX 0.08374 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00297 -0.04701 -0.09164 0.21987
34 4PZ 0.00000 0.23833 -0.60537 -0.03982 -0.42414
35 5PX -0.14501 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.83160 -0.12629 0.16577 1.19164
37 5PZ 0.00000 -0.61731 -1.59431 0.08795 -1.67066
38 6D 0 0.00000 -0.12741 -0.71760 -0.22965 -0.46630
39 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.31150 0.05277 0.29785 0.14500
41 6D+2 0.00000 0.44089 0.23190 -0.18667 0.38562
42 6D-2 0.04439 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.05795 0.05030 -0.00446 -0.07259
44 2S 0.00000 -0.52854 0.09760 0.31482 -0.50546
45 3S 0.00000 0.37199 -2.52090 -0.31349 3.80673
46 4PX 0.08374 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00297 0.04701 0.09164 0.21987
48 4PZ 0.00000 -0.23833 -0.60537 -0.03982 0.42414
49 5PX -0.14501 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.83160 0.12629 -0.16577 1.19164
51 5PZ 0.00000 0.61731 -1.59431 0.08795 1.67066
52 6D 0 0.00000 0.12741 -0.71760 -0.22965 0.46630
53 6D+1 0.72101 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 -0.31150 -0.05277 -0.29785 0.14500
55 6D+2 0.00000 -0.44089 0.23190 -0.18667 -0.38562
56 6D-2 -0.04439 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 -0.01461 0.00408 0.00000
58 2S 0.00000 0.00000 -0.51905 -0.75036 0.00000
59 3S 0.00000 0.00000 0.89878 0.84681 0.00000
60 4PX -0.04796 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.58587 0.00000 0.00000 -0.15400
62 4PZ 0.00000 0.00000 -0.04733 0.35284 0.00000
63 5PX -0.37125 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.29098 0.00000 0.00000 -0.33581
65 5PZ 0.00000 0.00000 0.06079 -0.24651 0.00000
66 6D 0 0.00000 0.00000 -0.07901 0.13620 0.00000
67 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.08422 0.00000 0.00000 0.09990
69 6D+2 0.00000 0.00000 -0.09028 0.24613 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.01461 0.00408 0.00000
72 2S 0.00000 0.00000 0.51905 -0.75036 0.00000
73 3S 0.00000 0.00000 -0.89878 0.84681 0.00000
74 4PX 0.04796 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.58587 0.00000 0.00000 0.15400
76 4PZ 0.00000 0.00000 -0.04733 -0.35284 0.00000
77 5PX 0.37125 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.29098 0.00000 0.00000 0.33581
79 5PZ 0.00000 0.00000 0.06079 0.24651 0.00000
80 6D 0 0.00000 0.00000 0.07901 0.13620 0.00000
81 6D+1 0.16221 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.08422 0.00000 0.00000 0.09990
83 6D+2 0.00000 0.00000 0.09028 0.24613 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.17578 -0.15740 0.01518 -0.06267
86 2S 0.00000 -0.34412 0.20284 -0.04759 0.61420
87 3PX -0.30290 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.03474 -0.07878 -0.07386 -0.27836
89 3PZ 0.00000 -0.19996 -0.01834 0.40471 -0.16425
90 8 H 1S 0.00000 0.17578 -0.15740 0.01518 0.06267
91 2S 0.00000 0.34412 0.20284 -0.04759 -0.61420
92 3PX -0.30290 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.03474 0.07878 0.07386 -0.27836
94 3PZ 0.00000 0.19996 -0.01834 0.40471 0.16425
95 9 H 1S 0.00000 -0.17578 0.15740 0.01518 0.06267
96 2S 0.00000 -0.34412 -0.20284 -0.04759 -0.61420
97 3PX 0.30290 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.03474 0.07878 -0.07386 0.27836
99 3PZ 0.00000 0.19996 -0.01834 -0.40471 -0.16425
100 10 H 1S 0.00000 0.17578 0.15740 0.01518 -0.06267
101 2S 0.00000 0.34412 -0.20284 -0.04759 0.61420
102 3PX 0.30290 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.03474 -0.07878 0.07386 0.27836
104 3PZ 0.00000 -0.19996 -0.01834 -0.40471 0.16425
86 87 88 89 90
(AU)--V (B2U)--V (B3U)--V (B3G)--V (AG)--V
Eigenvalues -- 2.27814 2.34749 2.44763 2.47070 2.52761
1 1 C 1S 0.00000 0.03426 0.00000 -0.03862 -0.00323
2 2S 0.00000 0.21039 0.00000 0.50119 0.06792
3 3S 0.00000 -1.61213 0.00000 2.20401 -0.01951
4 4PX 0.01517 0.00000 0.07429 0.00000 0.00000
5 4PY 0.00000 0.08650 0.00000 0.10619 0.57224
6 4PZ 0.00000 -0.36216 0.00000 -0.22699 0.08854
7 5PX 0.00999 0.00000 0.11082 0.00000 0.00000
8 5PY 0.00000 0.52895 0.00000 -1.46012 0.43417
9 5PZ 0.00000 -0.56890 0.00000 0.48110 0.17056
10 6D 0 0.00000 -0.49634 0.00000 0.68636 0.07765
11 6D+1 -0.44282 0.00000 0.05733 0.00000 0.00000
12 6D-1 0.00000 -0.02218 0.00000 -0.29716 0.24418
13 6D+2 0.00000 0.03184 0.00000 -0.20087 0.06568
14 6D-2 -0.48402 0.00000 -0.34127 0.00000 0.00000
15 2 C 1S 0.00000 -0.03426 0.00000 0.03862 -0.00323
16 2S 0.00000 -0.21039 0.00000 -0.50119 0.06792
17 3S 0.00000 1.61213 0.00000 -2.20401 -0.01951
18 4PX -0.01517 0.00000 0.07429 0.00000 0.00000
19 4PY 0.00000 0.08650 0.00000 0.10619 -0.57224
20 4PZ 0.00000 0.36216 0.00000 0.22699 0.08854
21 5PX -0.00999 0.00000 0.11082 0.00000 0.00000
22 5PY 0.00000 0.52895 0.00000 -1.46012 -0.43417
23 5PZ 0.00000 0.56890 0.00000 -0.48110 0.17056
24 6D 0 0.00000 0.49634 0.00000 -0.68636 0.07765
25 6D+1 0.44282 0.00000 0.05733 0.00000 0.00000
26 6D-1 0.00000 -0.02218 0.00000 -0.29716 -0.24418
27 6D+2 0.00000 -0.03184 0.00000 0.20087 0.06568
28 6D-2 -0.48402 0.00000 0.34127 0.00000 0.00000
29 3 C 1S 0.00000 0.03426 0.00000 0.03862 -0.00323
30 2S 0.00000 0.21039 0.00000 -0.50119 0.06792
31 3S 0.00000 -1.61213 0.00000 -2.20401 -0.01951
32 4PX -0.01517 0.00000 0.07429 0.00000 0.00000
33 4PY 0.00000 0.08650 0.00000 -0.10619 0.57224
34 4PZ 0.00000 0.36216 0.00000 -0.22699 -0.08854
35 5PX -0.00999 0.00000 0.11082 0.00000 0.00000
36 5PY 0.00000 0.52895 0.00000 1.46012 0.43417
37 5PZ 0.00000 0.56890 0.00000 0.48110 -0.17056
38 6D 0 0.00000 -0.49634 0.00000 -0.68636 0.07765
39 6D+1 -0.44282 0.00000 -0.05733 0.00000 0.00000
40 6D-1 0.00000 0.02218 0.00000 -0.29716 -0.24418
41 6D+2 0.00000 0.03184 0.00000 0.20087 0.06568
42 6D-2 0.48402 0.00000 -0.34127 0.00000 0.00000
43 4 C 1S 0.00000 -0.03426 0.00000 -0.03862 -0.00323
44 2S 0.00000 -0.21039 0.00000 0.50119 0.06792
45 3S 0.00000 1.61213 0.00000 2.20401 -0.01951
46 4PX 0.01517 0.00000 0.07429 0.00000 0.00000
47 4PY 0.00000 0.08650 0.00000 -0.10619 -0.57224
48 4PZ 0.00000 -0.36216 0.00000 0.22699 -0.08854
49 5PX 0.00999 0.00000 0.11082 0.00000 0.00000
50 5PY 0.00000 0.52895 0.00000 1.46012 -0.43417
51 5PZ 0.00000 -0.56890 0.00000 -0.48110 -0.17056
52 6D 0 0.00000 0.49634 0.00000 0.68636 0.07765
53 6D+1 0.44282 0.00000 -0.05733 0.00000 0.00000
54 6D-1 0.00000 0.02218 0.00000 -0.29716 0.24418
55 6D+2 0.00000 -0.03184 0.00000 -0.20087 0.06568
56 6D-2 0.48402 0.00000 0.34127 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513
58 2S 0.00000 0.00000 0.00000 0.00000 -0.31777
59 3S 0.00000 0.00000 0.00000 0.00000 1.44176
60 4PX 0.00000 0.00000 0.02198 0.00000 0.00000
61 4PY 0.00000 -0.08083 0.00000 -0.22484 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09092
63 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000
64 5PY 0.00000 1.62168 0.00000 -1.79240 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 -0.70263
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261
67 6D+1 0.00000 0.00000 0.74745 0.00000 0.00000
68 6D-1 0.00000 -0.19901 0.00000 0.16473 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270
70 6D-2 -0.03883 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 -0.03513
72 2S 0.00000 0.00000 0.00000 0.00000 -0.31777
73 3S 0.00000 0.00000 0.00000 0.00000 1.44176
74 4PX 0.00000 0.00000 0.02198 0.00000 0.00000
75 4PY 0.00000 -0.08083 0.00000 0.22484 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.09092
77 5PX 0.00000 0.00000 -0.40494 0.00000 0.00000
78 5PY 0.00000 1.62168 0.00000 1.79240 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.70263
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.38261
81 6D+1 0.00000 0.00000 -0.74745 0.00000 0.00000
82 6D-1 0.00000 0.19901 0.00000 0.16473 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.35270
84 6D-2 0.03883 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.14931 0.00000 -0.07939 -0.44087
86 2S 0.00000 0.07403 0.00000 -0.03573 -0.32446
87 3PX 0.48653 0.00000 0.12457 0.00000 0.00000
88 3PY 0.00000 -0.31931 0.00000 0.44295 0.53307
89 3PZ 0.00000 0.36585 0.00000 0.00681 0.19953
90 8 H 1S 0.00000 -0.14931 0.00000 0.07939 -0.44087
91 2S 0.00000 -0.07403 0.00000 0.03573 -0.32446
92 3PX -0.48653 0.00000 0.12457 0.00000 0.00000
93 3PY 0.00000 -0.31931 0.00000 0.44295 -0.53307
94 3PZ 0.00000 -0.36585 0.00000 -0.00681 0.19953
95 9 H 1S 0.00000 0.14931 0.00000 0.07939 -0.44087
96 2S 0.00000 0.07403 0.00000 0.03573 -0.32446
97 3PX -0.48653 0.00000 0.12457 0.00000 0.00000
98 3PY 0.00000 -0.31931 0.00000 -0.44295 0.53307
99 3PZ 0.00000 -0.36585 0.00000 0.00681 -0.19953
100 10 H 1S 0.00000 -0.14931 0.00000 -0.07939 -0.44087
101 2S 0.00000 -0.07403 0.00000 -0.03573 -0.32446
102 3PX 0.48653 0.00000 0.12457 0.00000 0.00000
103 3PY 0.00000 -0.31931 0.00000 -0.44295 -0.53307
104 3PZ 0.00000 0.36585 0.00000 -0.00681 -0.19953
91 92 93 94 95
(B1U)--V (B1G)--V (B2G)--V (B2U)--V (B3G)--V
Eigenvalues -- 2.53877 2.54889 2.69978 2.81791 2.85145
1 1 C 1S 0.00155 0.00000 0.00000 0.00224 -0.05603
2 2S 0.15242 0.00000 0.00000 -0.47737 -0.59164
3 3S -1.07487 0.00000 0.00000 -0.47077 1.90273
4 4PX 0.00000 -0.15778 0.06884 0.00000 0.00000
5 4PY 0.58048 0.00000 0.00000 -0.52835 0.41430
6 4PZ 0.10219 0.00000 0.00000 -0.26011 0.06548
7 5PX 0.00000 -0.08306 0.21589 0.00000 0.00000
8 5PY 0.55959 0.00000 0.00000 -0.37703 0.52714
9 5PZ 0.67657 0.00000 0.00000 -0.22026 -1.89844
10 6D 0 0.09674 0.00000 0.00000 0.16796 -0.22168
11 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000
12 6D-1 0.18409 0.00000 0.00000 -0.39789 -0.19538
13 6D+2 -0.00779 0.00000 0.00000 0.35134 -0.45089
14 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000
15 2 C 1S 0.00155 0.00000 0.00000 -0.00224 0.05603
16 2S 0.15242 0.00000 0.00000 0.47737 0.59164
17 3S -1.07487 0.00000 0.00000 0.47077 -1.90273
18 4PX 0.00000 0.15778 0.06884 0.00000 0.00000
19 4PY -0.58048 0.00000 0.00000 -0.52835 0.41430
20 4PZ 0.10219 0.00000 0.00000 0.26011 -0.06548
21 5PX 0.00000 0.08306 0.21589 0.00000 0.00000
22 5PY -0.55959 0.00000 0.00000 -0.37703 0.52714
23 5PZ 0.67657 0.00000 0.00000 0.22026 1.89844
24 6D 0 0.09674 0.00000 0.00000 -0.16796 0.22168
25 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000
26 6D-1 -0.18409 0.00000 0.00000 -0.39789 -0.19538
27 6D+2 -0.00779 0.00000 0.00000 -0.35134 0.45089
28 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000
29 3 C 1S -0.00155 0.00000 0.00000 0.00224 0.05603
30 2S -0.15242 0.00000 0.00000 -0.47737 0.59164
31 3S 1.07487 0.00000 0.00000 -0.47077 -1.90273
32 4PX 0.00000 -0.15778 -0.06884 0.00000 0.00000
33 4PY -0.58048 0.00000 0.00000 -0.52835 -0.41430
34 4PZ 0.10219 0.00000 0.00000 0.26011 0.06548
35 5PX 0.00000 -0.08306 -0.21589 0.00000 0.00000
36 5PY -0.55959 0.00000 0.00000 -0.37703 -0.52714
37 5PZ 0.67657 0.00000 0.00000 0.22026 -1.89844
38 6D 0 -0.09674 0.00000 0.00000 0.16796 0.22168
39 6D+1 0.00000 0.22838 -0.07579 0.00000 0.00000
40 6D-1 0.18409 0.00000 0.00000 0.39789 -0.19538
41 6D+2 0.00779 0.00000 0.00000 0.35134 0.45089
42 6D-2 0.00000 0.20040 0.53875 0.00000 0.00000
43 4 C 1S -0.00155 0.00000 0.00000 -0.00224 -0.05603
44 2S -0.15242 0.00000 0.00000 0.47737 -0.59164
45 3S 1.07487 0.00000 0.00000 0.47077 1.90273
46 4PX 0.00000 0.15778 -0.06884 0.00000 0.00000
47 4PY 0.58048 0.00000 0.00000 -0.52835 -0.41430
48 4PZ 0.10219 0.00000 0.00000 -0.26011 -0.06548
49 5PX 0.00000 0.08306 -0.21589 0.00000 0.00000
50 5PY 0.55959 0.00000 0.00000 -0.37703 -0.52714
51 5PZ 0.67657 0.00000 0.00000 -0.22026 1.89844
52 6D 0 -0.09674 0.00000 0.00000 -0.16796 -0.22168
53 6D+1 0.00000 -0.22838 -0.07579 0.00000 0.00000
54 6D-1 -0.18409 0.00000 0.00000 0.39789 -0.19538
55 6D+2 0.00779 0.00000 0.00000 -0.35134 -0.45089
56 6D-2 0.00000 0.20040 -0.53875 0.00000 0.00000
57 5 N 1S -0.03149 0.00000 0.00000 0.00000 0.00000
58 2S -0.43884 0.00000 0.00000 0.00000 0.00000
59 3S 1.54263 0.00000 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 -0.03631 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 -0.10149 -0.46784
62 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.43733 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.04705 1.63716
65 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.36549 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.10067 -0.35917
69 6D+2 -0.31987 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000
71 6 N 1S 0.03149 0.00000 0.00000 0.00000 0.00000
72 2S 0.43884 0.00000 0.00000 0.00000 0.00000
73 3S -1.54263 0.00000 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.03631 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.10149 0.46784
76 4PZ 0.01492 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.43733 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.04705 -1.63716
79 5PZ -0.85926 0.00000 0.00000 0.00000 0.00000
80 6D 0 -0.36549 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.69450 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.10067 -0.35917
83 6D+2 0.31987 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.80081 0.00000 0.00000 0.00000
85 7 H 1S -0.40390 0.00000 0.00000 0.85586 -0.30781
86 2S -0.39577 0.00000 0.00000 0.38272 0.06313
87 3PX 0.00000 0.05798 0.24287 0.00000 0.00000
88 3PY 0.54765 0.00000 0.00000 -0.64771 0.02495
89 3PZ 0.18196 0.00000 0.00000 -0.48160 0.46983
90 8 H 1S -0.40390 0.00000 0.00000 -0.85586 0.30781
91 2S -0.39577 0.00000 0.00000 -0.38272 -0.06313
92 3PX 0.00000 -0.05798 0.24287 0.00000 0.00000
93 3PY -0.54765 0.00000 0.00000 -0.64771 0.02495
94 3PZ 0.18196 0.00000 0.00000 0.48160 -0.46983
95 9 H 1S 0.40390 0.00000 0.00000 0.85586 0.30781
96 2S 0.39577 0.00000 0.00000 0.38272 -0.06313
97 3PX 0.00000 0.05798 -0.24287 0.00000 0.00000
98 3PY -0.54765 0.00000 0.00000 -0.64771 -0.02495
99 3PZ 0.18196 0.00000 0.00000 0.48160 0.46983
100 10 H 1S 0.40390 0.00000 0.00000 -0.85586 -0.30781
101 2S 0.39577 0.00000 0.00000 -0.38272 0.06313
102 3PX 0.00000 -0.05798 -0.24287 0.00000 0.00000
103 3PY 0.54765 0.00000 0.00000 -0.64771 -0.02495
104 3PZ 0.18196 0.00000 0.00000 -0.48160 -0.46983
96 97 98 99 100
(AU)--V (B1U)--V (AG)--V (B2U)--V (AG)--V
Eigenvalues -- 2.85629 2.87712 2.89885 3.13151 3.17666
1 1 C 1S 0.00000 -0.05405 0.00481 -0.00943 0.02725
2 2S 0.00000 0.00896 -0.51745 -0.50207 0.07390
3 3S 0.00000 2.90894 -0.96607 -0.55701 -0.54949
4 4PX -0.01598 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00686 -0.17801 0.48604 0.25872
6 4PZ 0.00000 0.34667 -0.33003 -0.08853 -0.34811
7 5PX 0.01764 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.05557 0.10210 0.21483 0.23668
9 5PZ 0.00000 -0.94512 -0.15399 -0.39093 -0.16679
10 6D 0 0.00000 -0.23432 0.13019 0.24669 -0.45398
11 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.43950 -0.32412 0.25438 0.20808
13 6D+2 0.00000 -0.67086 0.38703 0.15213 -0.07925
14 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.05405 0.00481 0.00943 0.02725
16 2S 0.00000 0.00896 -0.51745 0.50207 0.07390
17 3S 0.00000 2.90894 -0.96607 0.55701 -0.54949
18 4PX 0.01598 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00686 0.17801 0.48604 -0.25872
20 4PZ 0.00000 0.34667 -0.33003 0.08853 -0.34811
21 5PX -0.01764 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.05557 -0.10210 0.21483 -0.23668
23 5PZ 0.00000 -0.94512 -0.15399 0.39093 -0.16679
24 6D 0 0.00000 -0.23432 0.13019 -0.24669 -0.45398
25 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.43950 0.32412 0.25438 -0.20808
27 6D+2 0.00000 -0.67086 0.38703 -0.15213 -0.07925
28 6D-2 0.33311 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.05405 0.00481 -0.00943 0.02725
30 2S 0.00000 -0.00896 -0.51745 -0.50207 0.07390
31 3S 0.00000 -2.90894 -0.96607 -0.55701 -0.54949
32 4PX 0.01598 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.00686 -0.17801 0.48604 0.25872
34 4PZ 0.00000 0.34667 0.33003 0.08853 0.34811
35 5PX -0.01764 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.05557 0.10210 0.21483 0.23668
37 5PZ 0.00000 -0.94512 0.15399 0.39093 0.16679
38 6D 0 0.00000 0.23432 0.13019 0.24669 -0.45398
39 6D+1 -0.48911 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.43950 0.32412 -0.25438 -0.20808
41 6D+2 0.00000 0.67086 0.38703 0.15213 -0.07925
42 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.05405 0.00481 0.00943 0.02725
44 2S 0.00000 -0.00896 -0.51745 0.50207 0.07390
45 3S 0.00000 -2.90894 -0.96607 0.55701 -0.54949
46 4PX -0.01598 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00686 0.17801 0.48604 -0.25872
48 4PZ 0.00000 0.34667 0.33003 -0.08853 0.34811
49 5PX 0.01764 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.05557 -0.10210 0.21483 -0.23668
51 5PZ 0.00000 -0.94512 0.15399 -0.39093 0.16679
52 6D 0 0.00000 0.23432 0.13019 -0.24669 -0.45398
53 6D+1 0.48911 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.43950 -0.32412 -0.25438 0.20808
55 6D+2 0.00000 0.67086 0.38703 -0.15213 -0.07925
56 6D-2 -0.33311 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.03646 -0.05041 0.00000 -0.04038
58 2S 0.00000 -0.27371 -0.71779 0.00000 -0.34112
59 3S 0.00000 -1.45434 1.96611 0.00000 1.52027
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.13675 0.00000
62 4PZ 0.00000 0.34112 0.02406 0.00000 0.00011
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 1.19524 0.00000
65 5PZ 0.00000 0.85242 -0.84998 0.00000 -0.17263
66 6D 0 0.00000 -0.19987 0.43874 0.00000 -0.54909
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.96650 0.00000
69 6D+2 0.00000 0.39866 -0.36109 0.00000 -0.68002
70 6D-2 0.80382 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.03646 -0.05041 0.00000 -0.04038
72 2S 0.00000 0.27371 -0.71779 0.00000 -0.34112
73 3S 0.00000 1.45434 1.96611 0.00000 1.52027
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.13675 0.00000
76 4PZ 0.00000 0.34112 -0.02406 0.00000 -0.00011
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 1.19524 0.00000
79 5PZ 0.00000 0.85242 0.84998 0.00000 0.17263
80 6D 0 0.00000 0.19987 0.43874 0.00000 -0.54909
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.96650 0.00000
83 6D+2 0.00000 -0.39866 -0.36109 0.00000 -0.68002
84 6D-2 -0.80382 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.43517 0.69002 -0.05564 -0.11807
86 2S 0.00000 -0.16730 0.21224 -0.03795 0.02201
87 3PX -0.01797 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.10738 -0.52118 0.15644 -0.07945
89 3PZ 0.00000 0.52621 -0.33163 -0.04617 0.26413
90 8 H 1S 0.00000 -0.43517 0.69002 0.05564 -0.11807
91 2S 0.00000 -0.16730 0.21224 0.03795 0.02201
92 3PX 0.01797 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.10738 0.52118 0.15644 0.07945
94 3PZ 0.00000 0.52621 -0.33163 0.04617 0.26413
95 9 H 1S 0.00000 0.43517 0.69002 -0.05564 -0.11807
96 2S 0.00000 0.16730 0.21224 -0.03795 0.02201
97 3PX 0.01797 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 -0.10738 -0.52118 0.15644 -0.07945
99 3PZ 0.00000 0.52621 0.33163 0.04617 -0.26413
100 10 H 1S 0.00000 0.43517 0.69002 0.05564 -0.11807
101 2S 0.00000 0.16730 0.21224 0.03795 0.02201
102 3PX -0.01797 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.10738 0.52118 0.15644 0.07945
104 3PZ 0.00000 0.52621 0.33163 -0.04617 -0.26413
101 102 103 104
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
Eigenvalues -- 3.20414 3.23599 3.32525 3.77329
1 1 C 1S 0.01988 -0.03369 -0.02656 0.00292
2 2S -0.58007 0.05392 0.11043 -0.10175
3 3S -2.31451 1.36091 1.23726 0.23129
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.06776 -0.23386 0.40008 0.25539
6 4PZ -0.04839 0.47576 0.22636 0.20287
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.90985 -0.60329 0.12618 0.44549
9 5PZ 0.27971 0.16703 -0.23887 -0.13486
10 6D 0 -0.47652 -0.44882 -0.03525 -0.50156
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.45903 -0.32789 1.12829 1.08378
13 6D+2 0.17228 -0.50918 -0.39637 -0.28288
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01988 0.03369 0.02656 0.00292
16 2S -0.58007 -0.05392 -0.11043 -0.10175
17 3S -2.31451 -1.36091 -1.23726 0.23129
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.06776 -0.23386 0.40008 -0.25539
20 4PZ -0.04839 -0.47576 -0.22636 0.20287
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY -0.90985 -0.60329 0.12618 -0.44549
23 5PZ 0.27971 -0.16703 0.23887 -0.13486
24 6D 0 -0.47652 0.44882 0.03525 -0.50156
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.45903 -0.32789 1.12829 -1.08378
27 6D+2 0.17228 0.50918 0.39637 -0.28288
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01988 0.03369 0.02656 -0.00292
30 2S 0.58007 -0.05392 -0.11043 0.10175
31 3S 2.31451 -1.36091 -1.23726 -0.23129
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.06776 0.23386 -0.40008 -0.25539
34 4PZ -0.04839 0.47576 0.22636 0.20287
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.90985 0.60329 -0.12618 -0.44549
37 5PZ 0.27971 0.16703 -0.23887 -0.13486
38 6D 0 0.47652 0.44882 0.03525 0.50156
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.45903 -0.32789 1.12829 1.08378
41 6D+2 -0.17228 0.50918 0.39637 0.28288
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01988 -0.03369 -0.02656 -0.00292
44 2S 0.58007 0.05392 0.11043 0.10175
45 3S 2.31451 1.36091 1.23726 -0.23129
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.06776 0.23386 -0.40008 0.25539
48 4PZ -0.04839 -0.47576 -0.22636 0.20287
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY 0.90985 0.60329 -0.12618 0.44549
51 5PZ 0.27971 -0.16703 0.23887 -0.13486
52 6D 0 0.47652 -0.44882 -0.03525 0.50156
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.45903 -0.32789 1.12829 -1.08378
55 6D+2 -0.17228 -0.50918 -0.39637 0.28288
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.07845 0.00000 0.00000 -0.00974
58 2S -1.11783 0.00000 0.00000 0.28270
59 3S 3.36716 0.00000 0.00000 0.80351
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.32079 0.38927 0.00000
62 4PZ 0.12794 0.00000 0.00000 -0.07267
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -1.15058 0.13611 0.00000
65 5PZ -1.00185 0.00000 0.00000 0.15944
66 6D 0 -0.03461 0.00000 0.00000 -0.77449
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.95064 -0.08546 0.00000
69 6D+2 -0.57056 0.00000 0.00000 -0.56450
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.07845 0.00000 0.00000 0.00974
72 2S 1.11783 0.00000 0.00000 -0.28270
73 3S -3.36716 0.00000 0.00000 -0.80351
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.32079 -0.38927 0.00000
76 4PZ 0.12794 0.00000 0.00000 -0.07267
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 1.15058 -0.13611 0.00000
79 5PZ -1.00185 0.00000 0.00000 0.15944
80 6D 0 0.03461 0.00000 0.00000 0.77449
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.95064 -0.08546 0.00000
83 6D+2 0.57056 0.00000 0.00000 0.56450
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.46538 -0.18445 -1.04590 -0.79594
86 2S -0.02062 0.00099 -0.17390 -0.12926
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY -0.51571 -0.02155 0.69468 0.36750
89 3PZ 0.02821 0.30544 0.22769 0.24444
90 8 H 1S 0.46538 0.18445 1.04590 -0.79594
91 2S -0.02062 -0.00099 0.17390 -0.12926
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY 0.51571 -0.02155 0.69468 -0.36750
94 3PZ 0.02821 -0.30544 -0.22769 0.24444
95 9 H 1S -0.46538 0.18445 1.04590 0.79594
96 2S 0.02062 -0.00099 0.17390 0.12926
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY 0.51571 0.02155 -0.69468 -0.36750
99 3PZ 0.02821 0.30544 0.22769 0.24444
100 10 H 1S -0.46538 -0.18445 -1.04590 0.79594
101 2S 0.02062 0.00099 -0.17390 0.12926
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY -0.51571 0.02155 -0.69468 0.36750
104 3PZ 0.02821 -0.30544 -0.22769 0.24444
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03084
2 2S -0.05629 0.15265
3 3S -0.05578 0.10394 0.08249
4 4PX 0.00000 0.00000 0.00000 0.14945
5 4PY -0.00200 -0.00093 0.01718 0.00000 0.19611
6 4PZ 0.00267 -0.00571 -0.01208 0.00000 0.00262
7 5PX 0.00000 0.00000 0.00000 0.10849 0.00000
8 5PY -0.00396 0.00421 0.00627 0.00000 0.06305
9 5PZ 0.01082 -0.01905 -0.01796 0.00000 0.00972
10 6D 0 -0.00109 0.00284 0.00282 0.00000 0.00141
11 6D+1 0.00000 0.00000 0.00000 -0.00366 0.00000
12 6D-1 0.00088 -0.00191 0.00009 0.00000 0.01515
13 6D+2 0.00136 -0.00433 -0.00146 0.00000 0.00502
14 6D-2 0.00000 0.00000 0.00000 -0.00872 0.00000
15 2 C 1S -0.00167 0.00274 0.00885 0.00000 -0.00666
16 2S 0.00274 -0.00537 -0.01296 0.00000 0.01751
17 3S 0.00885 -0.01296 -0.01145 0.00000 0.02422
18 4PX 0.00000 0.00000 0.00000 -0.01580 0.00000
19 4PY 0.00666 -0.01751 -0.02422 0.00000 0.02751
20 4PZ 0.00209 -0.00300 -0.01133 0.00000 0.00780
21 5PX 0.00000 0.00000 0.00000 -0.02102 0.00000
22 5PY 0.01153 -0.02278 -0.01833 0.00000 0.02675
23 5PZ -0.00534 0.00693 0.00389 0.00000 0.00608
24 6D 0 0.00176 -0.00407 -0.00140 0.00000 0.00770
25 6D+1 0.00000 0.00000 0.00000 0.00721 0.00000
26 6D-1 0.00141 -0.00352 -0.00310 0.00000 0.00575
27 6D+2 0.00051 -0.00161 0.00071 0.00000 0.00569
28 6D-2 0.00000 0.00000 0.00000 0.00658 0.00000
29 3 C 1S 0.00819 -0.01712 -0.00040 0.00000 0.00096
30 2S -0.01712 0.03288 0.00241 0.00000 -0.00433
31 3S -0.00040 0.00241 -0.01063 0.00000 -0.00289
32 4PX 0.00000 0.00000 0.00000 0.10197 0.00000
33 4PY 0.00096 -0.00433 -0.00289 0.00000 0.00733
34 4PZ -0.03791 0.07876 0.07341 0.00000 -0.00028
35 5PX 0.00000 0.00000 0.00000 0.06982 0.00000
36 5PY 0.00497 -0.00935 -0.00950 0.00000 0.00413
37 5PZ -0.00514 0.01303 0.01119 0.00000 0.00197
38 6D 0 -0.00492 0.00951 0.00817 0.00000 0.00024
39 6D+1 0.00000 0.00000 0.00000 0.00962 0.00000
40 6D-1 -0.00035 0.00065 0.00189 0.00000 0.01025
41 6D+2 -0.00107 0.00276 0.00372 0.00000 -0.00038
42 6D-2 0.00000 0.00000 0.00000 -0.00125 0.00000
43 4 C 1S -0.00167 0.00364 -0.00277 0.00000 -0.00368
44 2S 0.00364 -0.00762 -0.00019 0.00000 0.00683
45 3S -0.00277 -0.00019 0.00863 0.00000 0.01269
46 4PX 0.00000 0.00000 0.00000 -0.06328 0.00000
47 4PY 0.00368 -0.00683 -0.01269 0.00000 0.00405
48 4PZ 0.00175 -0.00524 -0.00586 0.00000 0.01220
49 5PX 0.00000 0.00000 0.00000 -0.05968 0.00000
50 5PY -0.00187 0.00347 0.00343 0.00000 -0.00168
51 5PZ -0.00077 -0.00169 0.00084 0.00000 0.00904
52 6D 0 -0.00065 0.00122 0.00209 0.00000 -0.00005
53 6D+1 0.00000 0.00000 0.00000 -0.00124 0.00000
54 6D-1 0.00066 -0.00166 -0.00276 0.00000 0.00189
55 6D+2 -0.00022 0.00031 0.00083 0.00000 0.00021
56 6D-2 0.00000 0.00000 0.00000 -0.00090 0.00000
57 5 N 1S 0.00633 -0.01061 0.00545 0.00000 0.02507
58 2S -0.01051 0.01723 -0.00653 0.00000 -0.05063
59 3S -0.01059 0.00937 -0.00705 0.00000 -0.04154
60 4PX 0.00000 0.00000 0.00000 0.10199 0.00000
61 4PY -0.03136 0.06741 0.04653 0.00000 -0.11597
62 4PZ 0.02213 -0.05133 -0.01394 0.00000 0.08619
63 5PX 0.00000 0.00000 0.00000 0.07144 0.00000
64 5PY -0.01501 0.02887 0.01951 0.00000 -0.05056
65 5PZ 0.01592 -0.03471 -0.00935 0.00000 0.05239
66 6D 0 -0.00069 0.00145 0.00012 0.00000 -0.00565
67 6D+1 0.00000 0.00000 0.00000 -0.00781 0.00000
68 6D-1 0.00373 -0.00768 -0.00539 0.00000 0.01068
69 6D+2 0.00205 -0.00345 -0.00143 0.00000 0.00086
70 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000
71 6 N 1S -0.00061 0.00052 -0.00484 0.00000 -0.00182
72 2S 0.00076 -0.00066 0.00792 0.00000 0.00298
73 3S 0.00253 -0.00201 0.01233 0.00000 0.01248
74 4PX 0.00000 0.00000 0.00000 -0.00154 0.00000
75 4PY 0.00337 -0.00799 -0.01857 0.00000 0.00480
76 4PZ 0.00909 -0.01823 -0.04273 0.00000 0.00321
77 5PX 0.00000 0.00000 0.00000 -0.00603 0.00000
78 5PY 0.00196 -0.00372 -0.00844 0.00000 0.00497
79 5PZ 0.00898 -0.01767 -0.03606 0.00000 0.00305
80 6D 0 -0.00034 0.00082 -0.00034 0.00000 0.00034
81 6D+1 0.00000 0.00000 0.00000 0.00092 0.00000
82 6D-1 -0.00056 0.00124 -0.00020 0.00000 -0.00069
83 6D+2 -0.00073 0.00141 0.00190 0.00000 0.00062
84 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000
85 7 H 1S -0.04127 0.08094 0.06252 0.00000 0.14291
86 2S -0.00595 0.01381 0.01062 0.00000 0.04612
87 3PX 0.00000 0.00000 0.00000 0.00512 0.00000
88 3PY 0.00480 -0.00858 -0.00614 0.00000 -0.00746
89 3PZ 0.00270 -0.00512 -0.00439 0.00000 -0.00779
90 8 H 1S -0.00380 0.01274 0.00558 0.00000 -0.02051
91 2S 0.00131 0.00063 -0.00214 0.00000 -0.01460
92 3PX 0.00000 0.00000 0.00000 -0.00071 0.00000
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92 3PX 0.00003 0.00000 0.00000 -0.00023 0.00000
93 3PY 0.00000 0.00010 0.00002 0.00000 0.00049
94 3PZ 0.00000 0.00006 -0.00008 0.00000 0.00010
95 9 H 1S 0.00000 -0.00306 -0.00395 0.00000 -0.00955
96 2S 0.00000 -0.00171 -0.00111 0.00000 -0.00626
97 3PX 0.00026 0.00000 0.00000 0.00023 0.00000
98 3PY 0.00000 -0.00011 0.00035 0.00000 -0.00048
99 3PZ 0.00000 -0.00007 -0.00004 0.00000 -0.00161
100 10 H 1S 0.00000 0.00306 -0.00395 0.00000 0.00496
101 2S 0.00000 0.00171 -0.00111 0.00000 0.00666
102 3PX 0.00026 0.00000 0.00000 -0.00023 0.00000
103 3PY 0.00000 -0.00011 -0.00035 0.00000 0.00001
104 3PZ 0.00000 0.00007 -0.00004 0.00000 -0.00023
86 87 88 89 90
86 2S 0.02015
87 3PX 0.00000 0.00018
88 3PY -0.00365 0.00000 0.00103
89 3PZ -0.00215 0.00000 0.00057 0.00051
90 8 H 1S -0.00772 0.00000 -0.00049 0.00010 0.19368
91 2S -0.00362 0.00000 0.00024 0.00047 0.05904
92 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
93 3PY -0.00024 0.00000 -0.00006 -0.00002 0.01322
94 3PZ 0.00047 0.00000 0.00002 0.00008 -0.00808
95 9 H 1S -0.00626 0.00000 -0.00048 0.00161 0.00496
96 2S -0.00263 0.00000 0.00002 0.00109 0.00666
97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
98 3PY 0.00002 0.00000 0.00007 -0.00001 -0.00001
99 3PZ -0.00109 0.00000 0.00001 -0.00001 -0.00023
100 10 H 1S 0.00666 0.00000 -0.00001 0.00023 -0.00955
101 2S 0.00461 0.00000 -0.00020 0.00012 -0.00626
102 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
103 3PY 0.00020 0.00000 -0.00001 0.00001 0.00048
104 3PZ -0.00012 0.00000 0.00001 -0.00001 -0.00161
91 92 93 94 95
91 2S 0.02015
92 3PX 0.00000 0.00018
93 3PY 0.00365 0.00000 0.00103
94 3PZ -0.00215 0.00000 -0.00057 0.00051
95 9 H 1S 0.00666 0.00000 0.00001 0.00023 0.19368
96 2S 0.00461 0.00000 0.00020 0.00012 0.05904
97 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
98 3PY -0.00020 0.00000 -0.00001 -0.00001 -0.01322
99 3PZ -0.00012 0.00000 -0.00001 -0.00001 0.00808
100 10 H 1S -0.00626 0.00000 0.00048 0.00161 -0.00444
101 2S -0.00263 0.00000 -0.00002 0.00109 -0.00772
102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
103 3PY -0.00002 0.00000 0.00007 0.00001 0.00049
104 3PZ -0.00109 0.00000 -0.00001 -0.00001 -0.00010
96 97 98 99 100
96 2S 0.02015
97 3PX 0.00000 0.00018
98 3PY -0.00365 0.00000 0.00103
99 3PZ 0.00215 0.00000 -0.00057 0.00051
100 10 H 1S -0.00772 0.00000 -0.00049 -0.00010 0.19368
101 2S -0.00362 0.00000 0.00024 -0.00047 0.05904
102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
103 3PY -0.00024 0.00000 -0.00006 0.00002 0.01322
104 3PZ -0.00047 0.00000 -0.00002 0.00008 0.00808
101 102 103 104
101 2S 0.02015
102 3PX 0.00000 0.00018
103 3PY 0.00365 0.00000 0.00103
104 3PZ 0.00215 0.00000 0.00057 0.00051
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03084
2 2S -0.05629 0.15265
3 3S -0.05578 0.10394 0.08249
4 4PX 0.00000 0.00000 0.00000 0.14945
5 4PY -0.00200 -0.00093 0.01718 0.00000 0.19611
6 4PZ 0.00267 -0.00571 -0.01208 0.00000 0.00262
7 5PX 0.00000 0.00000 0.00000 0.10849 0.00000
8 5PY -0.00396 0.00421 0.00627 0.00000 0.06305
9 5PZ 0.01082 -0.01905 -0.01796 0.00000 0.00972
10 6D 0 -0.00109 0.00284 0.00282 0.00000 0.00141
11 6D+1 0.00000 0.00000 0.00000 -0.00366 0.00000
12 6D-1 0.00088 -0.00191 0.00009 0.00000 0.01515
13 6D+2 0.00136 -0.00433 -0.00146 0.00000 0.00502
14 6D-2 0.00000 0.00000 0.00000 -0.00872 0.00000
15 2 C 1S -0.00167 0.00274 0.00885 0.00000 -0.00666
16 2S 0.00274 -0.00537 -0.01296 0.00000 0.01751
17 3S 0.00885 -0.01296 -0.01145 0.00000 0.02422
18 4PX 0.00000 0.00000 0.00000 -0.01580 0.00000
19 4PY 0.00666 -0.01751 -0.02422 0.00000 0.02751
20 4PZ 0.00209 -0.00300 -0.01133 0.00000 0.00780
21 5PX 0.00000 0.00000 0.00000 -0.02102 0.00000
22 5PY 0.01153 -0.02278 -0.01833 0.00000 0.02675
23 5PZ -0.00534 0.00693 0.00389 0.00000 0.00608
24 6D 0 0.00176 -0.00407 -0.00140 0.00000 0.00770
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26 6D-1 0.00141 -0.00352 -0.00310 0.00000 0.00575
27 6D+2 0.00051 -0.00161 0.00071 0.00000 0.00569
28 6D-2 0.00000 0.00000 0.00000 0.00658 0.00000
29 3 C 1S 0.00819 -0.01712 -0.00040 0.00000 0.00096
30 2S -0.01712 0.03288 0.00241 0.00000 -0.00433
31 3S -0.00040 0.00241 -0.01063 0.00000 -0.00289
32 4PX 0.00000 0.00000 0.00000 0.10197 0.00000
33 4PY 0.00096 -0.00433 -0.00289 0.00000 0.00733
34 4PZ -0.03791 0.07876 0.07341 0.00000 -0.00028
35 5PX 0.00000 0.00000 0.00000 0.06982 0.00000
36 5PY 0.00497 -0.00935 -0.00950 0.00000 0.00413
37 5PZ -0.00514 0.01303 0.01119 0.00000 0.00197
38 6D 0 -0.00492 0.00951 0.00817 0.00000 0.00024
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43 4 C 1S -0.00167 0.00364 -0.00277 0.00000 -0.00368
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47 4PY 0.00368 -0.00683 -0.01269 0.00000 0.00405
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51 5PZ -0.00077 -0.00169 0.00084 0.00000 0.00904
52 6D 0 -0.00065 0.00122 0.00209 0.00000 -0.00005
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54 6D-1 0.00066 -0.00166 -0.00276 0.00000 0.00189
55 6D+2 -0.00022 0.00031 0.00083 0.00000 0.00021
56 6D-2 0.00000 0.00000 0.00000 -0.00090 0.00000
57 5 N 1S 0.00633 -0.01061 0.00545 0.00000 0.02507
58 2S -0.01051 0.01723 -0.00653 0.00000 -0.05063
59 3S -0.01059 0.00937 -0.00705 0.00000 -0.04154
60 4PX 0.00000 0.00000 0.00000 0.10199 0.00000
61 4PY -0.03136 0.06741 0.04653 0.00000 -0.11597
62 4PZ 0.02213 -0.05133 -0.01394 0.00000 0.08619
63 5PX 0.00000 0.00000 0.00000 0.07144 0.00000
64 5PY -0.01501 0.02887 0.01951 0.00000 -0.05056
65 5PZ 0.01592 -0.03471 -0.00935 0.00000 0.05239
66 6D 0 -0.00069 0.00145 0.00012 0.00000 -0.00565
67 6D+1 0.00000 0.00000 0.00000 -0.00781 0.00000
68 6D-1 0.00373 -0.00768 -0.00539 0.00000 0.01068
69 6D+2 0.00205 -0.00345 -0.00143 0.00000 0.00086
70 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000
71 6 N 1S -0.00061 0.00052 -0.00484 0.00000 -0.00182
72 2S 0.00076 -0.00066 0.00792 0.00000 0.00298
73 3S 0.00253 -0.00201 0.01233 0.00000 0.01248
74 4PX 0.00000 0.00000 0.00000 -0.00154 0.00000
75 4PY 0.00337 -0.00799 -0.01857 0.00000 0.00480
76 4PZ 0.00909 -0.01823 -0.04273 0.00000 0.00321
77 5PX 0.00000 0.00000 0.00000 -0.00603 0.00000
78 5PY 0.00196 -0.00372 -0.00844 0.00000 0.00497
79 5PZ 0.00898 -0.01767 -0.03606 0.00000 0.00305
80 6D 0 -0.00034 0.00082 -0.00034 0.00000 0.00034
81 6D+1 0.00000 0.00000 0.00000 0.00092 0.00000
82 6D-1 -0.00056 0.00124 -0.00020 0.00000 -0.00069
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84 6D-2 0.00000 0.00000 0.00000 0.00664 0.00000
85 7 H 1S -0.04127 0.08094 0.06252 0.00000 0.14291
86 2S -0.00595 0.01381 0.01062 0.00000 0.04612
87 3PX 0.00000 0.00000 0.00000 0.00512 0.00000
88 3PY 0.00480 -0.00858 -0.00614 0.00000 -0.00746
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90 8 H 1S -0.00380 0.01274 0.00558 0.00000 -0.02051
91 2S 0.00131 0.00063 -0.00214 0.00000 -0.01460
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93 3PY -0.00017 0.00052 -0.00012 0.00000 -0.00006
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95 9 H 1S 0.00870 -0.02041 -0.03700 0.00000 -0.00846
96 2S 0.00449 -0.00928 -0.01426 0.00000 -0.01223
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98 3PY -0.00050 0.00093 0.00234 0.00000 -0.00123
99 3PZ -0.00056 0.00120 0.00030 0.00000 -0.00051
100 10 H 1S -0.00061 0.00113 0.00669 0.00000 -0.00289
101 2S -0.00097 0.00161 0.00199 0.00000 -0.00013
102 3PX 0.00000 0.00000 0.00000 -0.00229 0.00000
103 3PY -0.00005 0.00012 0.00079 0.00000 -0.00045
104 3PZ 0.00001 0.00002 0.00073 0.00000 0.00020
6 7 8 9 10
6 4PZ 0.20668
7 5PX 0.00000 0.08032
8 5PY 0.01540 0.00000 0.02792
9 5PZ 0.05353 0.00000 0.00529 0.01892
10 6D 0 -0.01335 0.00000 -0.00263 -0.00303 0.00186
11 6D+1 0.00000 -0.00251 0.00000 0.00000 0.00000
12 6D-1 -0.00289 0.00000 0.00613 -0.00004 -0.00044
13 6D+2 -0.00765 0.00000 -0.00036 -0.00097 0.00099
14 6D-2 0.00000 -0.00610 0.00000 0.00000 0.00000
15 2 C 1S 0.00209 0.00000 -0.01153 -0.00534 0.00176
16 2S -0.00300 0.00000 0.02278 0.00693 -0.00407
17 3S -0.01133 0.00000 0.01833 0.00389 -0.00140
18 4PX 0.00000 -0.02102 0.00000 0.00000 0.00000
19 4PY -0.00780 0.00000 0.02675 -0.00608 -0.00770
20 4PZ -0.00089 0.00000 0.00927 0.00526 -0.00374
21 5PX 0.00000 -0.02118 0.00000 0.00000 0.00000
22 5PY -0.00927 0.00000 0.00948 0.00027 -0.00064
23 5PZ 0.00526 0.00000 -0.00027 0.00239 0.00007
24 6D 0 -0.00374 0.00000 0.00064 0.00007 0.00091
25 6D+1 0.00000 0.00600 0.00000 0.00000 0.00000
26 6D-1 -0.00344 0.00000 0.00250 -0.00051 -0.00012
27 6D+2 -0.00106 0.00000 -0.00006 0.00008 0.00077
28 6D-2 0.00000 0.00442 0.00000 0.00000 0.00000
29 3 C 1S 0.03791 0.00000 0.00497 0.00514 -0.00492
30 2S -0.07876 0.00000 -0.00935 -0.01303 0.00951
31 3S -0.07341 0.00000 -0.00950 -0.01119 0.00817
32 4PX 0.00000 0.06982 0.00000 0.00000 0.00000
33 4PY 0.00028 0.00000 0.00413 -0.00197 0.00024
34 4PZ -0.15776 0.00000 -0.01298 -0.05398 0.01103
35 5PX 0.00000 0.04883 0.00000 0.00000 0.00000
36 5PY 0.01298 0.00000 -0.00146 0.00587 0.00049
37 5PZ -0.05398 0.00000 -0.00587 -0.01380 0.00472
38 6D 0 -0.01103 0.00000 0.00049 -0.00472 0.00064
39 6D+1 0.00000 0.00737 0.00000 0.00000 0.00000
40 6D-1 0.00022 0.00000 0.00418 0.00018 -0.00005
41 6D+2 -0.00416 0.00000 0.00011 -0.00237 0.00010
42 6D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
43 4 C 1S -0.00175 0.00000 0.00187 0.00077 -0.00065
44 2S 0.00524 0.00000 -0.00347 0.00169 0.00122
45 3S 0.00586 0.00000 -0.00343 -0.00084 0.00209
46 4PX 0.00000 -0.05968 0.00000 0.00000 0.00000
47 4PY 0.01220 0.00000 -0.00168 0.00904 0.00005
48 4PZ -0.00734 0.00000 0.00710 0.00194 0.00199
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50 5PY 0.00710 0.00000 0.00210 0.00016 -0.00119
51 5PZ 0.00194 0.00000 0.00016 0.00151 0.00135
52 6D 0 -0.00199 0.00000 0.00119 -0.00135 -0.00009
53 6D+1 0.00000 -0.00114 0.00000 0.00000 0.00000
54 6D-1 -0.00030 0.00000 0.00123 0.00035 -0.00034
55 6D+2 -0.00113 0.00000 0.00081 -0.00081 -0.00005
56 6D-2 0.00000 -0.00167 0.00000 0.00000 0.00000
57 5 N 1S -0.01489 0.00000 0.00448 -0.00359 0.00029
58 2S 0.03045 0.00000 -0.01585 0.00722 0.00014
59 3S 0.02308 0.00000 -0.01612 0.00552 0.00177
60 4PX 0.00000 0.07061 0.00000 0.00000 0.00000
61 4PY 0.07533 0.00000 -0.04795 0.00588 0.00231
62 4PZ -0.04759 0.00000 -0.01102 0.00303 0.01677
63 5PX 0.00000 0.05007 0.00000 0.00000 0.00000
64 5PY 0.03658 0.00000 -0.02071 0.00368 0.00087
65 5PZ -0.04865 0.00000 -0.01250 -0.00240 0.01337
66 6D 0 -0.00241 0.00000 -0.00062 -0.00142 -0.00041
67 6D+1 0.00000 -0.00528 0.00000 0.00000 0.00000
68 6D-1 -0.00302 0.00000 0.00466 0.00061 -0.00045
69 6D+2 -0.00490 0.00000 -0.00099 -0.00102 0.00055
70 6D-2 0.00000 0.00520 0.00000 0.00000 0.00000
71 6 N 1S -0.00243 0.00000 -0.00125 0.00145 -0.00022
72 2S 0.00672 0.00000 0.00634 -0.00228 -0.00009
73 3S 0.00259 0.00000 0.00813 -0.00425 0.00086
74 4PX 0.00000 -0.01371 0.00000 0.00000 0.00000
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91 2S 0.00675 0.00000 -0.00569 0.00491 0.00015
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101 2S 0.00478 0.00000 0.00167 -0.00065 -0.00149
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103 3PY 0.00039 0.00000 -0.00051 -0.00022 0.00002
104 3PZ -0.00065 0.00000 0.00013 -0.00056 0.00002
11 12 13 14 15
11 6D+1 0.00077
12 6D-1 0.00000 0.00263
13 6D+2 0.00000 0.00025 0.00092
14 6D-2 -0.00029 0.00000 0.00000 0.00096
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63 5PX 0.00000 0.00000 0.08803
64 5PY 0.09702 0.00000 0.00000 0.04367
65 5PZ 0.00000 0.23849 0.00000 0.00000 0.18564
66 6D 0 0.00000 -0.01223 0.00000 0.00000 -0.00852
67 6D+1 0.00000 0.00000 -0.00894 0.00000 0.00000
68 6D-1 -0.01820 0.00000 0.00000 -0.00801 0.00000
69 6D+2 0.00000 0.00651 0.00000 0.00000 0.00509
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.00257 0.00000 0.00000 -0.00267
72 2S 0.00000 0.00222 0.00000 0.00000 0.00204
73 3S 0.00000 0.02613 0.00000 0.00000 0.02020
74 4PX 0.00000 0.00000 -0.04633 0.00000 0.00000
75 4PY -0.00766 0.00000 0.00000 -0.00362 0.00000
76 4PZ 0.00000 0.00954 0.00000 0.00000 -0.00055
77 5PX 0.00000 0.00000 -0.03837 0.00000 0.00000
78 5PY -0.00362 0.00000 0.00000 -0.00154 0.00000
79 5PZ 0.00000 -0.00055 0.00000 0.00000 -0.00865
80 6D 0 0.00000 0.00115 0.00000 0.00000 0.00102
81 6D+1 0.00000 0.00000 -0.00231 0.00000 0.00000
82 6D-1 -0.00061 0.00000 0.00000 -0.00043 0.00000
83 6D+2 0.00000 0.00082 0.00000 0.00000 0.00098
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.02475 -0.01288 0.00000 -0.00967 -0.02292
86 2S -0.01519 -0.00585 0.00000 -0.00637 -0.00923
87 3PX 0.00000 0.00000 0.00237 0.00000 0.00000
88 3PY -0.00179 0.00135 0.00000 -0.00089 0.00168
89 3PZ 0.00138 -0.00421 0.00000 0.00062 -0.00283
90 8 H 1S 0.02475 -0.01288 0.00000 0.00967 -0.02292
91 2S 0.01519 -0.00585 0.00000 0.00637 -0.00923
92 3PX 0.00000 0.00000 0.00237 0.00000 0.00000
93 3PY -0.00179 -0.00135 0.00000 -0.00089 -0.00168
94 3PZ -0.00138 -0.00421 0.00000 -0.00062 -0.00283
95 9 H 1S 0.01318 -0.01925 0.00000 0.00943 -0.01888
96 2S 0.01005 -0.02041 0.00000 0.00570 -0.01736
97 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000
98 3PY 0.00057 0.00025 0.00000 0.00003 0.00053
99 3PZ 0.00031 0.00039 0.00000 0.00023 0.00052
100 10 H 1S -0.01318 -0.01925 0.00000 -0.00943 -0.01888
101 2S -0.01005 -0.02041 0.00000 -0.00570 -0.01736
102 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000
103 3PY 0.00057 -0.00025 0.00000 0.00003 -0.00053
104 3PZ -0.00031 0.00039 0.00000 -0.00023 0.00052
66 67 68 69 70
66 6D 0 0.00071
67 6D+1 0.00000 0.00094
68 6D-1 0.00000 0.00000 0.00170
69 6D+2 -0.00005 0.00000 0.00000 0.00045
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00053
71 6 N 1S 0.00047 0.00000 0.00000 0.00026 0.00000
72 2S -0.00093 0.00000 0.00000 -0.00062 0.00000
73 3S -0.00199 0.00000 0.00000 -0.00018 0.00000
74 4PX 0.00000 0.00243 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00061 0.00000 0.00000
76 4PZ -0.00115 0.00000 0.00000 -0.00082 0.00000
77 5PX 0.00000 0.00231 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00043 0.00000 0.00000
79 5PZ -0.00102 0.00000 0.00000 -0.00098 0.00000
80 6D 0 0.00002 0.00000 0.00000 0.00003 0.00000
81 6D+1 0.00000 0.00006 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00012 0.00000 0.00000
83 6D+2 0.00003 0.00000 0.00000 0.00004 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00053
85 7 H 1S -0.00338 0.00000 0.00306 -0.00395 0.00000
86 2S -0.00099 0.00000 0.00171 -0.00111 0.00000
87 3PX 0.00000 -0.00026 0.00000 0.00000 0.00023
88 3PY 0.00022 0.00000 0.00011 0.00035 0.00000
89 3PZ 0.00028 0.00000 -0.00007 0.00004 0.00000
90 8 H 1S -0.00338 0.00000 -0.00306 -0.00395 0.00000
91 2S -0.00099 0.00000 -0.00171 -0.00111 0.00000
92 3PX 0.00000 -0.00026 0.00000 0.00000 -0.00023
93 3PY -0.00022 0.00000 0.00011 -0.00035 0.00000
94 3PZ 0.00028 0.00000 0.00007 0.00004 0.00000
95 9 H 1S 0.00047 0.00000 0.00009 -0.00003 0.00000
96 2S 0.00054 0.00000 -0.00033 -0.00042 0.00000
97 3PX 0.00000 -0.00003 0.00000 0.00000 0.00023
98 3PY 0.00001 0.00000 -0.00010 -0.00002 0.00000
99 3PZ 0.00006 0.00000 -0.00006 0.00008 0.00000
100 10 H 1S 0.00047 0.00000 -0.00009 -0.00003 0.00000
101 2S 0.00054 0.00000 0.00033 -0.00042 0.00000
102 3PX 0.00000 -0.00003 0.00000 0.00000 -0.00023
103 3PY -0.00001 0.00000 -0.00010 0.00002 0.00000
104 3PZ 0.00006 0.00000 0.00006 0.00008 0.00000
71 72 73 74 75
71 6 N 1S 1.03874
72 2S -0.07582 0.19740
73 3S -0.10330 0.19923 0.20761
74 4PX 0.00000 0.00000 0.00000 0.17143
75 4PY 0.00000 0.00000 0.00000 0.00000 0.21662
76 4PZ 0.02291 -0.05587 -0.08857 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.12259 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.09702
79 5PZ 0.02089 -0.05956 -0.08420 0.00000 0.00000
80 6D 0 0.00104 -0.00255 -0.00375 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.01261 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.01820
83 6D+2 0.00147 -0.00351 -0.00256 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00208 0.00434 0.00549 0.00000 0.01318
86 2S -0.00034 -0.00043 -0.00178 0.00000 0.01005
87 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000
88 3PY -0.00020 0.00023 0.00008 0.00000 0.00057
89 3PZ 0.00023 -0.00042 -0.00094 0.00000 -0.00031
90 8 H 1S -0.00208 0.00434 0.00549 0.00000 -0.01318
91 2S -0.00034 -0.00043 -0.00178 0.00000 -0.01005
92 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000
93 3PY 0.00020 -0.00023 -0.00008 0.00000 0.00057
94 3PZ 0.00023 -0.00042 -0.00094 0.00000 0.00031
95 9 H 1S 0.00868 -0.02112 -0.02568 0.00000 -0.02475
96 2S 0.00438 -0.00841 -0.01085 0.00000 -0.01519
97 3PX 0.00000 0.00000 0.00000 0.00338 0.00000
98 3PY 0.00072 -0.00081 -0.00046 0.00000 -0.00179
99 3PZ 0.00054 -0.00095 -0.00061 0.00000 -0.00138
100 10 H 1S 0.00868 -0.02112 -0.02568 0.00000 0.02475
101 2S 0.00438 -0.00841 -0.01085 0.00000 0.01519
102 3PX 0.00000 0.00000 0.00000 0.00338 0.00000
103 3PY -0.00072 0.00081 0.00046 0.00000 -0.00179
104 3PZ 0.00054 -0.00095 -0.00061 0.00000 0.00138
76 77 78 79 80
76 4PZ 0.31431
77 5PX 0.00000 0.08803
78 5PY 0.00000 0.00000 0.04367
79 5PZ 0.23849 0.00000 0.00000 0.18564
80 6D 0 0.01223 0.00000 0.00000 0.00852 0.00071
81 6D+1 0.00000 0.00894 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00801 0.00000 0.00000
83 6D+2 -0.00651 0.00000 0.00000 -0.00509 -0.00005
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.01925 0.00000 0.00943 0.01888 0.00047
86 2S 0.02041 0.00000 0.00570 0.01736 0.00054
87 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000
88 3PY -0.00025 0.00000 0.00003 -0.00053 0.00001
89 3PZ 0.00039 0.00000 -0.00023 0.00052 -0.00006
90 8 H 1S 0.01925 0.00000 -0.00943 0.01888 0.00047
91 2S 0.02041 0.00000 -0.00570 0.01736 0.00054
92 3PX 0.00000 -0.00022 0.00000 0.00000 0.00000
93 3PY 0.00025 0.00000 0.00003 0.00053 -0.00001
94 3PZ 0.00039 0.00000 0.00023 0.00052 -0.00006
95 9 H 1S 0.01288 0.00000 -0.00967 0.02292 -0.00338
96 2S 0.00585 0.00000 -0.00637 0.00923 -0.00099
97 3PX 0.00000 0.00237 0.00000 0.00000 0.00000
98 3PY -0.00135 0.00000 -0.00089 -0.00168 0.00022
99 3PZ -0.00421 0.00000 -0.00062 -0.00283 -0.00028
100 10 H 1S 0.01288 0.00000 0.00967 0.02292 -0.00338
101 2S 0.00585 0.00000 0.00637 0.00923 -0.00099
102 3PX 0.00000 0.00237 0.00000 0.00000 0.00000
103 3PY 0.00135 0.00000 -0.00089 0.00168 -0.00022
104 3PZ -0.00421 0.00000 0.00062 -0.00283 -0.00028
81 82 83 84 85
81 6D+1 0.00094
82 6D-1 0.00000 0.00170
83 6D+2 0.00000 0.00000 0.00045
84 6D-2 0.00000 0.00000 0.00000 0.00053
85 7 H 1S 0.00000 -0.00009 -0.00003 0.00000 0.19368
86 2S 0.00000 0.00033 -0.00042 0.00000 0.05904
87 3PX 0.00003 0.00000 0.00000 0.00023 0.00000
88 3PY 0.00000 0.00010 -0.00002 0.00000 -0.01322
89 3PZ 0.00000 -0.00006 -0.00008 0.00000 -0.00808
90 8 H 1S 0.00000 0.00009 -0.00003 0.00000 -0.00444
91 2S 0.00000 -0.00033 -0.00042 0.00000 -0.00772
92 3PX 0.00003 0.00000 0.00000 -0.00023 0.00000
93 3PY 0.00000 0.00010 0.00002 0.00000 0.00049
94 3PZ 0.00000 0.00006 -0.00008 0.00000 0.00010
95 9 H 1S 0.00000 -0.00306 -0.00395 0.00000 -0.00955
96 2S 0.00000 -0.00171 -0.00111 0.00000 -0.00626
97 3PX 0.00026 0.00000 0.00000 0.00023 0.00000
98 3PY 0.00000 -0.00011 0.00035 0.00000 -0.00048
99 3PZ 0.00000 -0.00007 -0.00004 0.00000 -0.00161
100 10 H 1S 0.00000 0.00306 -0.00395 0.00000 0.00496
101 2S 0.00000 0.00171 -0.00111 0.00000 0.00666
102 3PX 0.00026 0.00000 0.00000 -0.00023 0.00000
103 3PY 0.00000 -0.00011 -0.00035 0.00000 0.00001
104 3PZ 0.00000 0.00007 -0.00004 0.00000 -0.00023
86 87 88 89 90
86 2S 0.02015
87 3PX 0.00000 0.00018
88 3PY -0.00365 0.00000 0.00103
89 3PZ -0.00215 0.00000 0.00057 0.00051
90 8 H 1S -0.00772 0.00000 -0.00049 0.00010 0.19368
91 2S -0.00362 0.00000 0.00024 0.00047 0.05904
92 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
93 3PY -0.00024 0.00000 -0.00006 -0.00002 0.01322
94 3PZ 0.00047 0.00000 0.00002 0.00008 -0.00808
95 9 H 1S -0.00626 0.00000 -0.00048 0.00161 0.00496
96 2S -0.00263 0.00000 0.00002 0.00109 0.00666
97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
98 3PY 0.00002 0.00000 0.00007 -0.00001 -0.00001
99 3PZ -0.00109 0.00000 0.00001 -0.00001 -0.00023
100 10 H 1S 0.00666 0.00000 -0.00001 0.00023 -0.00955
101 2S 0.00461 0.00000 -0.00020 0.00012 -0.00626
102 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
103 3PY 0.00020 0.00000 -0.00001 0.00001 0.00048
104 3PZ -0.00012 0.00000 0.00001 -0.00001 -0.00161
91 92 93 94 95
91 2S 0.02015
92 3PX 0.00000 0.00018
93 3PY 0.00365 0.00000 0.00103
94 3PZ -0.00215 0.00000 -0.00057 0.00051
95 9 H 1S 0.00666 0.00000 0.00001 0.00023 0.19368
96 2S 0.00461 0.00000 0.00020 0.00012 0.05904
97 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
98 3PY -0.00020 0.00000 -0.00001 -0.00001 -0.01322
99 3PZ -0.00012 0.00000 -0.00001 -0.00001 0.00808
100 10 H 1S -0.00626 0.00000 0.00048 0.00161 -0.00444
101 2S -0.00263 0.00000 -0.00002 0.00109 -0.00772
102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
103 3PY -0.00002 0.00000 0.00007 0.00001 0.00049
104 3PZ -0.00109 0.00000 -0.00001 -0.00001 -0.00010
96 97 98 99 100
96 2S 0.02015
97 3PX 0.00000 0.00018
98 3PY -0.00365 0.00000 0.00103
99 3PZ 0.00215 0.00000 -0.00057 0.00051
100 10 H 1S -0.00772 0.00000 -0.00049 -0.00010 0.19368
101 2S -0.00362 0.00000 0.00024 -0.00047 0.05904
102 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
103 3PY -0.00024 0.00000 -0.00006 0.00002 0.01322
104 3PZ -0.00047 0.00000 -0.00002 0.00008 0.00808
101 102 103 104
101 2S 0.02015
102 3PX 0.00000 0.00018
103 3PY 0.00365 0.00000 0.00103
104 3PZ 0.00215 0.00000 0.00057 0.00051
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06168
2 2S -0.02321 0.30530
3 3S -0.02004 0.16640 0.16497
4 4PX 0.00000 0.00000 0.00000 0.29889
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39222
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11516 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.06693
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00019 0.00000 0.00000
16 2S 0.00000 -0.00011 -0.00232 0.00000 -0.00072
17 3S 0.00019 -0.00232 -0.00537 0.00000 -0.00462
18 4PX 0.00000 0.00000 0.00000 -0.00013 0.00000
19 4PY 0.00000 -0.00072 -0.00462 0.00000 -0.00209
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00248 0.00000
22 5PY 0.00089 -0.01106 -0.01517 0.00000 -0.01067
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00019 0.00013 0.00000 0.00061
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00013 -0.00012 0.00000 0.00078
28 6D-2 0.00000 0.00000 0.00000 0.00022 0.00000
29 3 C 1S 0.00000 -0.00058 -0.00005 0.00000 0.00000
30 2S -0.00058 0.01233 0.00168 0.00000 0.00000
31 3S -0.00005 0.00168 -0.01224 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.02100 0.00000
33 4PY 0.00000 0.00000 0.00000 0.00000 0.00151
34 4PZ -0.00278 0.04118 0.03552 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.03207 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00190
37 5PZ -0.00128 0.01438 0.01372 0.00000 0.00000
38 6D 0 -0.00093 0.00626 0.00236 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00486 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00518
41 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
44 2S 0.00000 -0.00003 -0.00002 0.00000 -0.00004
45 3S -0.00002 -0.00002 0.00233 0.00000 -0.00102
46 4PX 0.00000 0.00000 0.00000 -0.00008 0.00000
47 4PY 0.00000 -0.00004 -0.00102 0.00000 -0.00005
48 4PZ 0.00000 -0.00002 -0.00029 0.00000 -0.00009
49 5PX 0.00000 0.00000 0.00000 -0.00306 0.00000
50 5PY -0.00005 0.00075 0.00166 0.00000 0.00029
51 5PZ -0.00001 -0.00023 0.00025 0.00000 -0.00125
52 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 -0.00003 -0.00024 0.00000 -0.00005
55 6D+2 0.00000 0.00000 -0.00006 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.00035 0.00058 0.00000 -0.00149
58 2S -0.00019 0.00545 -0.00391 0.00000 0.02086
59 3S -0.00123 0.00631 -0.00761 0.00000 0.02036
60 4PX 0.00000 0.00000 0.00000 0.01643 0.00000
61 4PY -0.00102 0.02300 0.01359 0.00000 0.04076
62 4PZ -0.00046 0.01110 0.00258 0.00000 0.02800
63 5PX 0.00000 0.00000 0.00000 0.03482 0.00000
64 5PY -0.00337 0.02708 0.01791 0.00000 0.01126
65 5PZ -0.00227 0.02063 0.00544 0.00000 0.02358
66 6D 0 0.00001 -0.00005 0.00000 0.00000 0.00069
67 6D+1 0.00000 0.00000 0.00000 0.00154 0.00000
68 6D-1 -0.00031 0.00285 0.00074 0.00000 0.00470
69 6D+2 -0.00013 0.00101 0.00015 0.00000 0.00017
70 6D-2 0.00000 0.00000 0.00000 0.00207 0.00000
71 6 N 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
72 2S 0.00000 0.00000 0.00076 0.00000 -0.00001
73 3S 0.00001 -0.00015 0.00360 0.00000 -0.00062
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.00003 -0.00082 0.00000 -0.00001
76 4PZ 0.00000 -0.00013 -0.00353 0.00000 -0.00003
77 5PX 0.00000 0.00000 0.00000 -0.00031 0.00000
78 5PY 0.00002 -0.00042 -0.00213 0.00000 -0.00011
79 5PZ 0.00020 -0.00371 -0.01695 0.00000 -0.00043
80 6D 0 0.00000 0.00001 -0.00002 0.00000 -0.00001
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00002 -0.00001 0.00000 0.00001
83 6D+2 0.00000 -0.00001 -0.00003 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
85 7 H 1S -0.00448 0.05600 0.05800 0.00000 0.09840
86 2S -0.00108 0.01318 0.01572 0.00000 0.01659
87 3PX 0.00000 0.00000 0.00000 0.00234 0.00000
88 3PY -0.00086 0.00604 0.00259 0.00000 0.00367
89 3PZ -0.00029 0.00213 0.00109 0.00000 0.00437
90 8 H 1S 0.00000 0.00000 0.00010 0.00000 0.00001
91 2S 0.00000 0.00002 -0.00032 0.00000 0.00063
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00001 -0.00069 -0.00775 0.00000 -0.00022
96 2S 0.00019 -0.00264 -0.00897 0.00000 -0.00126
97 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
98 3PY 0.00000 -0.00002 -0.00020 0.00000 0.00001
99 3PZ 0.00000 0.00004 0.00005 0.00000 -0.00002
100 10 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
101 2S 0.00000 0.00002 0.00013 0.00000 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.41336
7 5PX 0.00000 0.16063
8 5PY 0.00000 0.00000 0.05584
9 5PZ 0.05682 0.00000 0.00000 0.03784
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00372
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00089 0.00000 0.00000
16 2S 0.00000 0.00000 -0.01106 0.00000 0.00019
17 3S 0.00000 0.00000 -0.01517 0.00000 0.00013
18 4PX 0.00000 -0.00248 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.01067 0.00000 0.00061
20 4PZ -0.00001 0.00000 0.00000 0.00062 0.00000
21 5PX 0.00000 -0.01067 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00839 0.00000 0.00008
23 5PZ 0.00062 0.00000 0.00000 0.00120 0.00000
24 6D 0 0.00000 0.00000 0.00008 0.00000 0.00007
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00012 0.00000 0.00000 -0.00010 0.00000
27 6D+2 0.00000 0.00000 -0.00001 0.00000 0.00009
28 6D-2 0.00000 0.00086 0.00000 0.00000 0.00000
29 3 C 1S -0.00278 0.00000 0.00000 -0.00128 -0.00093
30 2S 0.04118 0.00000 0.00000 0.01438 0.00626
31 3S 0.03552 0.00000 0.00000 0.01372 0.00236
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66 6D 0 -0.00002 0.00001 0.00000 0.00002 0.00000
67 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
68 6D-1 0.00002 0.00001 0.00000 0.00002 0.00000
69 6D+2 -0.00005 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
71 6 N 1S -0.00039 0.00000 0.00000 -0.00093 -0.00024
72 2S 0.00379 -0.00001 0.00000 0.00715 0.00156
73 3S 0.00378 -0.00005 0.00000 0.00453 0.00052
74 4PX 0.00000 0.00000 0.00123 0.00000 0.00000
75 4PY 0.00149 0.00035 0.00000 0.00756 0.00064
76 4PZ 0.00054 0.00540 0.00000 -0.00045 0.00507
77 5PX 0.00000 0.00000 0.00129 0.00000 0.00000
78 5PY 0.00206 0.00022 0.00000 0.00093 -0.00021
79 5PZ -0.00176 0.00537 0.00000 0.00111 0.00230
80 6D 0 0.00026 0.00015 0.00000 0.00002 0.00016
81 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
82 6D-1 0.00008 -0.00015 0.00000 0.00011 0.00004
83 6D+2 0.00009 -0.00019 0.00000 0.00000 0.00003
84 6D-2 0.00000 0.00000 -0.00019 0.00000 0.00000
85 7 H 1S 0.00004 0.00000 0.00000 0.00000 0.00000
86 2S 0.00006 0.00000 0.00000 0.00003 0.00001
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00828 0.00002 0.00000 0.00070 0.00002
91 2S -0.00617 -0.00017 0.00000 0.00038 0.00003
92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
93 3PY -0.00021 0.00001 0.00000 0.00001 0.00000
94 3PZ 0.00024 0.00004 0.00000 0.00006 0.00000
95 9 H 1S 0.00015 0.00000 0.00000 0.00000 0.00000
96 2S 0.00028 0.00000 0.00000 0.00002 -0.00002
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.01180 0.00045 0.00000 0.00653 0.00160
101 2S 0.00499 0.00004 0.00000 0.00051 0.00010
102 3PX 0.00000 0.00000 -0.00006 0.00000 0.00000
103 3PY 0.00031 -0.00008 0.00000 0.00012 -0.00001
104 3PZ 0.00012 -0.00019 0.00000 -0.00012 -0.00007
56 57 58 59 60
56 6D-2 0.00192
57 5 N 1S 0.00000 2.07748
58 2S 0.00000 -0.03282 0.39479
59 3S 0.00000 -0.03755 0.31687 0.41521
60 4PX -0.00001 0.00000 0.00000 0.00000 0.34286
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.00018 0.00000 0.00000 0.00000 0.12803
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00000 0.00000 0.00000 0.00004 0.00000
73 3S 0.00000 0.00000 0.00004 0.00098 0.00000
74 4PX 0.00485 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 -0.00045 0.00000
77 5PX 0.00465 0.00000 0.00000 0.00000 -0.00034
78 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00001 -0.00011 -0.00437 0.00000
80 6D 0 0.00000 0.00000 0.00000 -0.00005 0.00000
81 6D+1 0.00041 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00004 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00001 -0.00051 -0.00423 0.00000
86 2S 0.00000 0.00017 -0.00207 -0.00608 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
88 3PY 0.00000 0.00000 0.00002 0.00008 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
90 8 H 1S 0.00000 0.00001 -0.00051 -0.00423 0.00000
91 2S 0.00000 0.00017 -0.00207 -0.00608 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
93 3PY 0.00000 0.00000 0.00002 0.00008 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000
96 2S 0.00000 0.00000 -0.00001 -0.00014 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00002 0.00000
101 2S 0.00000 0.00000 -0.00001 -0.00014 0.00000
102 3PX -0.00023 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PY 0.43324
62 4PZ 0.00000 0.62862
63 5PX 0.00000 0.00000 0.17607
64 5PY 0.10132 0.00000 0.00000 0.08734
65 5PZ 0.00000 0.24905 0.00000 0.00000 0.37127
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00001
72 2S 0.00000 0.00000 0.00000 0.00000 -0.00011
73 3S 0.00000 -0.00045 0.00000 0.00000 -0.00437
74 4PX 0.00000 0.00000 -0.00034 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.00003 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00004
77 5PX 0.00000 0.00000 -0.00344 0.00000 0.00000
78 5PY -0.00003 0.00000 0.00000 -0.00014 0.00000
79 5PZ 0.00000 0.00004 0.00000 0.00000 0.00403
80 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00008
81 6D+1 0.00000 0.00000 -0.00004 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00096 0.00004 0.00000 -0.00412 0.00079
86 2S -0.00258 0.00008 0.00000 -0.00473 0.00055
87 3PX 0.00000 0.00000 0.00024 0.00000 0.00000
88 3PY 0.00009 0.00001 0.00000 0.00037 0.00007
89 3PZ 0.00001 -0.00002 0.00000 0.00003 -0.00028
90 8 H 1S -0.00096 0.00004 0.00000 -0.00412 0.00079
91 2S -0.00258 0.00008 0.00000 -0.00473 0.00055
92 3PX 0.00000 0.00000 0.00024 0.00000 0.00000
93 3PY 0.00009 0.00001 0.00000 0.00037 0.00007
94 3PZ 0.00001 -0.00002 0.00000 0.00003 -0.00028
95 9 H 1S 0.00000 0.00000 0.00000 0.00010 0.00025
96 2S 0.00012 0.00031 0.00000 0.00059 0.00234
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
100 10 H 1S 0.00000 0.00000 0.00000 0.00010 0.00025
101 2S 0.00012 0.00031 0.00000 0.00059 0.00234
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
66 67 68 69 70
66 6D 0 0.00142
67 6D+1 0.00000 0.00189
68 6D-1 0.00000 0.00000 0.00339
69 6D+2 0.00000 0.00000 0.00000 0.00089
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00107
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00000 0.00000 0.00000 0.00000 0.00000
73 3S -0.00005 0.00000 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 -0.00004 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
79 5PZ -0.00008 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00011 0.00000 -0.00003 0.00023 0.00000
86 2S 0.00005 0.00000 -0.00003 0.00010 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00001 0.00000 0.00000 0.00003 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00011 0.00000 -0.00003 0.00023 0.00000
91 2S 0.00005 0.00000 -0.00003 0.00010 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00001 0.00000 0.00000 0.00003 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00000 0.00001 0.00000 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00001 0.00000 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 2.07748
72 2S -0.03282 0.39479
73 3S -0.03755 0.31687 0.41521
74 4PX 0.00000 0.00000 0.00000 0.34286
75 4PY 0.00000 0.00000 0.00000 0.00000 0.43324
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.12803 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.10132
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000
86 2S 0.00000 -0.00001 -0.00014 0.00000 0.00012
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000
91 2S 0.00000 -0.00001 -0.00014 0.00000 0.00012
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00001 -0.00051 -0.00423 0.00000 -0.00096
96 2S 0.00017 -0.00207 -0.00608 0.00000 -0.00258
97 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
98 3PY 0.00000 0.00002 0.00008 0.00000 0.00009
99 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001
100 10 H 1S 0.00001 -0.00051 -0.00423 0.00000 -0.00096
101 2S 0.00017 -0.00207 -0.00608 0.00000 -0.00258
102 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
103 3PY 0.00000 0.00002 0.00008 0.00000 0.00009
104 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001
76 77 78 79 80
76 4PZ 0.62862
77 5PX 0.00000 0.17607
78 5PY 0.00000 0.00000 0.08734
79 5PZ 0.24905 0.00000 0.00000 0.37127
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00142
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00010 0.00025 0.00000
86 2S 0.00031 0.00000 0.00059 0.00234 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
90 8 H 1S 0.00000 0.00000 0.00010 0.00025 0.00000
91 2S 0.00031 0.00000 0.00059 0.00234 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
95 9 H 1S 0.00004 0.00000 -0.00412 0.00079 0.00011
96 2S 0.00008 0.00000 -0.00473 0.00055 0.00005
97 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
98 3PY 0.00001 0.00000 0.00037 0.00007 0.00001
99 3PZ -0.00002 0.00000 0.00003 -0.00028 0.00000
100 10 H 1S 0.00004 0.00000 -0.00412 0.00079 0.00011
101 2S 0.00008 0.00000 -0.00473 0.00055 0.00005
102 3PX 0.00000 0.00024 0.00000 0.00000 0.00000
103 3PY 0.00001 0.00000 0.00037 0.00007 0.00001
104 3PZ -0.00002 0.00000 0.00003 -0.00028 0.00000
81 82 83 84 85
81 6D+1 0.00189
82 6D-1 0.00000 0.00339
83 6D+2 0.00000 0.00000 0.00089
84 6D-2 0.00000 0.00000 0.00000 0.00107
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38735
86 2S 0.00000 0.00001 0.00000 0.00000 0.08087
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00001 0.00000 0.00000 -0.00003
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 -0.00003 0.00023 0.00000 -0.00009
96 2S 0.00000 -0.00003 0.00010 0.00000 -0.00099
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00003 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
100 10 H 1S 0.00000 -0.00003 0.00023 0.00000 0.00000
101 2S 0.00000 -0.00003 0.00010 0.00000 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00003 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.04031
87 3PX 0.00000 0.00035
88 3PY 0.00000 0.00000 0.00206
89 3PZ 0.00000 0.00000 0.00000 0.00102
90 8 H 1S -0.00003 0.00000 0.00000 0.00000 0.38735
91 2S -0.00018 0.00000 0.00000 0.00000 0.08087
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00099 0.00000 0.00000 -0.00002 0.00000
96 2S -0.00136 0.00000 0.00000 -0.00015 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00009
101 2S 0.00006 0.00000 0.00000 0.00000 -0.00099
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
91 92 93 94 95
91 2S 0.04031
92 3PX 0.00000 0.00035
93 3PY 0.00000 0.00000 0.00206
94 3PZ 0.00000 0.00000 0.00000 0.00102
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.38735
96 2S 0.00006 0.00000 0.00000 0.00000 0.08087
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00099 0.00000 0.00000 -0.00002 0.00000
101 2S -0.00136 0.00000 0.00000 -0.00015 -0.00003
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ -0.00015 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 2S 0.04031
97 3PX 0.00000 0.00035
98 3PY 0.00000 0.00000 0.00206
99 3PZ 0.00000 0.00000 0.00000 0.00102
100 10 H 1S -0.00003 0.00000 0.00000 0.00000 0.38735
101 2S -0.00018 0.00000 0.00000 0.00000 0.08087
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104
101 2S 0.04031
102 3PX 0.00000 0.00035
103 3PY 0.00000 0.00000 0.00206
104 3PZ 0.00000 0.00000 0.00000 0.00102
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99859 0.99929 0.99929 0.00000
2 2S 0.67695 0.33848 0.33848 0.00000
3 3S 0.39838 0.19919 0.19919 0.00000
4 4PX 0.52339 0.26170 0.26170 0.00000
5 4PY 0.71868 0.35934 0.35934 0.00000
6 4PZ 0.74967 0.37483 0.37483 0.00000
7 5PX 0.41603 0.20801 0.20801 0.00000
8 5PY 0.17752 0.08876 0.08876 0.00000
9 5PZ 0.13026 0.06513 0.06513 0.00000
10 6D 0 0.02997 0.01498 0.01498 0.00000
11 6D+1 0.01269 0.00635 0.00635 0.00000
12 6D-1 0.03960 0.01980 0.01980 0.00000
13 6D+2 0.01431 0.00716 0.00716 0.00000
14 6D-2 0.01242 0.00621 0.00621 0.00000
15 2 C 1S 1.99859 0.99929 0.99929 0.00000
16 2S 0.67695 0.33848 0.33848 0.00000
17 3S 0.39838 0.19919 0.19919 0.00000
18 4PX 0.52339 0.26170 0.26170 0.00000
19 4PY 0.71868 0.35934 0.35934 0.00000
20 4PZ 0.74967 0.37483 0.37483 0.00000
21 5PX 0.41603 0.20801 0.20801 0.00000
22 5PY 0.17752 0.08876 0.08876 0.00000
23 5PZ 0.13026 0.06513 0.06513 0.00000
24 6D 0 0.02997 0.01498 0.01498 0.00000
25 6D+1 0.01269 0.00635 0.00635 0.00000
26 6D-1 0.03960 0.01980 0.01980 0.00000
27 6D+2 0.01431 0.00716 0.00716 0.00000
28 6D-2 0.01242 0.00621 0.00621 0.00000
29 3 C 1S 1.99859 0.99929 0.99929 0.00000
30 2S 0.67695 0.33848 0.33848 0.00000
31 3S 0.39838 0.19919 0.19919 0.00000
32 4PX 0.52339 0.26170 0.26170 0.00000
33 4PY 0.71868 0.35934 0.35934 0.00000
34 4PZ 0.74967 0.37483 0.37483 0.00000
35 5PX 0.41603 0.20801 0.20801 0.00000
36 5PY 0.17752 0.08876 0.08876 0.00000
37 5PZ 0.13026 0.06513 0.06513 0.00000
38 6D 0 0.02997 0.01498 0.01498 0.00000
39 6D+1 0.01269 0.00635 0.00635 0.00000
40 6D-1 0.03960 0.01980 0.01980 0.00000
41 6D+2 0.01431 0.00716 0.00716 0.00000
42 6D-2 0.01242 0.00621 0.00621 0.00000
43 4 C 1S 1.99859 0.99929 0.99929 0.00000
44 2S 0.67695 0.33848 0.33848 0.00000
45 3S 0.39838 0.19919 0.19919 0.00000
46 4PX 0.52339 0.26170 0.26170 0.00000
47 4PY 0.71868 0.35934 0.35934 0.00000
48 4PZ 0.74967 0.37483 0.37483 0.00000
49 5PX 0.41603 0.20801 0.20801 0.00000
50 5PY 0.17752 0.08876 0.08876 0.00000
51 5PZ 0.13026 0.06513 0.06513 0.00000
52 6D 0 0.02997 0.01498 0.01498 0.00000
53 6D+1 0.01269 0.00635 0.00635 0.00000
54 6D-1 0.03960 0.01980 0.01980 0.00000
55 6D+2 0.01431 0.00716 0.00716 0.00000
56 6D-2 0.01242 0.00621 0.00621 0.00000
57 5 N 1S 1.99897 0.99948 0.99948 0.00000
58 2S 0.78606 0.39303 0.39303 0.00000
59 3S 0.77804 0.38902 0.38902 0.00000
60 4PX 0.56218 0.28109 0.28109 0.00000
61 4PY 0.75056 0.37528 0.37528 0.00000
62 4PZ 0.96511 0.48255 0.48255 0.00000
63 5PX 0.48311 0.24156 0.24156 0.00000
64 5PY 0.29619 0.14810 0.14810 0.00000
65 5PZ 0.62283 0.31142 0.31142 0.00000
66 6D 0 0.00572 0.00286 0.00286 0.00000
67 6D+1 0.00737 0.00368 0.00368 0.00000
68 6D-1 0.02046 0.01023 0.01023 0.00000
69 6D+2 0.00701 0.00350 0.00350 0.00000
70 6D-2 0.00788 0.00394 0.00394 0.00000
71 6 N 1S 1.99897 0.99948 0.99948 0.00000
72 2S 0.78606 0.39303 0.39303 0.00000
73 3S 0.77804 0.38902 0.38902 0.00000
74 4PX 0.56218 0.28109 0.28109 0.00000
75 4PY 0.75056 0.37528 0.37528 0.00000
76 4PZ 0.96511 0.48255 0.48255 0.00000
77 5PX 0.48311 0.24156 0.24156 0.00000
78 5PY 0.29619 0.14810 0.14810 0.00000
79 5PZ 0.62283 0.31142 0.31142 0.00000
80 6D 0 0.00572 0.00286 0.00286 0.00000
81 6D+1 0.00737 0.00368 0.00368 0.00000
82 6D-1 0.02046 0.01023 0.01023 0.00000
83 6D+2 0.00701 0.00350 0.00350 0.00000
84 6D-2 0.00788 0.00394 0.00394 0.00000
85 7 H 1S 0.76369 0.38184 0.38184 0.00000
86 2S 0.16052 0.08026 0.08026 0.00000
87 3PX 0.00519 0.00260 0.00260 0.00000
88 3PY 0.01753 0.00876 0.00876 0.00000
89 3PZ 0.00888 0.00444 0.00444 0.00000
90 8 H 1S 0.76369 0.38184 0.38184 0.00000
91 2S 0.16052 0.08026 0.08026 0.00000
92 3PX 0.00519 0.00260 0.00260 0.00000
93 3PY 0.01753 0.00876 0.00876 0.00000
94 3PZ 0.00888 0.00444 0.00444 0.00000
95 9 H 1S 0.76369 0.38184 0.38184 0.00000
96 2S 0.16052 0.08026 0.08026 0.00000
97 3PX 0.00519 0.00260 0.00260 0.00000
98 3PY 0.01753 0.00876 0.00876 0.00000
99 3PZ 0.00888 0.00444 0.00444 0.00000
100 10 H 1S 0.76369 0.38184 0.38184 0.00000
101 2S 0.16052 0.08026 0.08026 0.00000
102 3PX 0.00519 0.00260 0.00260 0.00000
103 3PY 0.01753 0.00876 0.00876 0.00000
104 3PZ 0.00888 0.00444 0.00444 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.629159 -0.110452 0.542365 -0.025111 0.534082 -0.057425
2 C -0.110452 4.629159 -0.025111 0.542365 0.534082 -0.057425
3 C 0.542365 -0.025111 4.629159 -0.110452 -0.057425 0.534082
4 C -0.025111 0.542365 -0.110452 4.629159 -0.057425 0.534082
5 N 0.534082 0.534082 -0.057425 -0.057425 6.385371 -0.009335
6 N -0.057425 -0.057425 0.534082 0.534082 -0.009335 6.385371
7 H 0.423731 0.003148 -0.041125 0.000086 -0.022527 0.003592
8 H 0.003148 0.423731 0.000086 -0.041125 -0.022527 0.003592
9 H -0.041125 0.000086 0.423731 0.003148 0.003592 -0.022527
10 H 0.000086 -0.041125 0.003148 0.423731 0.003592 -0.022527
7 8 9 10
1 C 0.423731 0.003148 -0.041125 0.000086
2 C 0.003148 0.423731 0.000086 -0.041125
3 C -0.041125 0.000086 0.423731 0.003148
4 C 0.000086 -0.041125 0.003148 0.423731
5 N -0.022527 -0.022527 0.003592 0.003592
6 N 0.003592 0.003592 -0.022527 -0.022527
7 H 0.592832 -0.000243 -0.003759 0.000066
8 H -0.000243 0.592832 0.000066 -0.003759
9 H -0.003759 0.000066 0.592832 -0.000243
10 H 0.000066 -0.003759 -0.000243 0.592832
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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000 0.000000
6 N 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.101542 0.000000
2 C 0.101542 0.000000
3 C 0.101542 0.000000
4 C 0.101542 0.000000
5 N -0.291479 0.000000
6 N -0.291479 0.000000
7 H 0.044198 0.000000
8 H 0.044198 0.000000
9 H 0.044198 0.000000
10 H 0.044198 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 0.145740 0.000000
2 C 0.145740 0.000000
3 C 0.145740 0.000000
4 C 0.145740 0.000000
5 N -0.291479 0.000000
6 N -0.291479 0.000000
Electronic spatial extent (au): <R**2>= 409.9616
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= -36.3790 YY= -26.5574 ZZ= -40.9928
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.7360 YY= 8.0857 ZZ= -6.3497
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= -37.4017 YYYY= -225.3489 ZZZZ= -292.3681 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -53.3700 XXZZ= -50.0710 YYZZ= -68.9673
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.090820443772D+02 E-N=-1.031504678613D+03 KE= 2.624197163114D+02
Symmetry AG KE= 8.921916185484D+01
Symmetry B1G KE= 2.150008027062D+00
Symmetry B2G KE= 2.733203365431D+00
Symmetry B3G KE= 3.827736391577D+01
Symmetry AU KE= 1.837878654261D-16
Symmetry B1U KE= 8.677428777313D+01
Symmetry B2U KE= 4.113960359770D+01
Symmetry B3U KE= 2.126087777499D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (B1U)--O -15.595084 22.126723
2 (AG)--O -15.595063 22.127601
3 (B2U)--O -11.287137 16.021168
4 (AG)--O -11.287097 16.020659
5 (B1U)--O -11.285925 16.030930
6 (B3G)--O -11.285915 16.032511
7 (AG)--O -1.308504 1.785712
8 (B1U)--O -1.220450 2.065640
9 (B2U)--O -1.054088 1.652412
10 (AG)--O -0.902494 1.717859
11 (B3G)--O -0.887805 1.628782
12 (AG)--O -0.726312 1.106054
13 (B2U)--O -0.702009 1.665390
14 (B1U)--O -0.676477 1.257495
15 (B2U)--O -0.608919 1.230832
16 (B3U)--O -0.572400 1.063044
17 (B3G)--O -0.548513 1.477389
18 (B1U)--O -0.498722 1.906356
19 (B2G)--O -0.432678 1.366602
20 (AG)--O -0.409197 1.851695
21 (B1G)--O -0.357783 1.075004
22 (B3U)--V 0.092744 1.536057
23 (AU)--V 0.121671 1.206993
24 (AG)--V 0.195746 0.628739
25 (B2U)--V 0.208940 0.567510
26 (B1U)--V 0.242419 0.643596
27 (B3G)--V 0.247151 0.638291
28 (B2G)--V 0.330666 1.582029
29 (AG)--V 0.332074 1.326905
30 (B2U)--V 0.434134 1.161971
31 (B1U)--V 0.459097 1.384395
32 (B3G)--V 0.463699 1.285266
33 (B1U)--V 0.578554 1.816817
34 (B3G)--V 0.607843 1.841529
35 (AG)--V 0.632750 1.552528
36 (B2U)--V 0.640845 1.768697
37 (B3U)--V 0.655098 1.877241
38 (B2U)--V 0.700749 1.839393
39 (B1G)--V 0.703094 1.825485
40 (AG)--V 0.709707 1.675727
41 (B2G)--V 0.749889 2.092609
42 (AG)--V 0.771721 2.717354
43 (B1U)--V 0.778377 2.230705
44 (AU)--V 0.801831 2.119540
45 (B3G)--V 0.858224 2.388055
46 (B2U)--V 0.911236 1.929193
47 (B3G)--V 0.938163 2.842960
48 (B1U)--V 0.953853 3.131298
49 (AG)--V 0.978189 2.045385
50 (B3U)--V 1.072195 1.792320
51 (B1U)--V 1.073806 2.099003
52 (AG)--V 1.076926 2.210841
53 (B3U)--V 1.103796 2.884713
54 (B1U)--V 1.109556 2.396669
55 (B2U)--V 1.144334 2.590552
56 (B2G)--V 1.166796 2.955587
57 (B3G)--V 1.182925 1.994338
58 (B1G)--V 1.193036 1.924852
59 (B1G)--V 1.257589 1.881804
60 (B1U)--V 1.275718 2.453503
61 (B3G)--V 1.319853 2.662459
62 (B2U)--V 1.379709 2.193853
63 (AU)--V 1.396337 2.023410
64 (B2G)--V 1.412955 2.009558
65 (B3U)--V 1.427948 2.226912
66 (AG)--V 1.521943 2.376722
67 (B3G)--V 1.583562 2.350776
68 (AG)--V 1.626819 2.577532
69 (B2U)--V 1.742714 2.498105
70 (AG)--V 1.806785 2.906693
71 (AU)--V 1.822229 2.534051
72 (B1U)--V 1.825294 2.552781
73 (B3G)--V 1.841340 2.889399
74 (AG)--V 1.887935 2.900487
75 (B3U)--V 1.906070 2.408591
76 (B1U)--V 1.915766 2.965146
77 (B2U)--V 1.917780 2.900111
78 (B2G)--V 1.961833 2.756851
79 (B1G)--V 1.971649 2.452964
80 (B1U)--V 2.026255 3.259907
81 (B2G)--V 2.109205 2.715837
82 (B2U)--V 2.124097 3.543822
83 (B1U)--V 2.209564 3.781931
84 (AG)--V 2.231378 3.648457
85 (B3G)--V 2.261268 3.394476
86 (AU)--V 2.278135 2.803082
87 (B2U)--V 2.347495 3.237003
88 (B3U)--V 2.447631 3.275988
89 (B3G)--V 2.470695 3.818923
90 (AG)--V 2.527608 3.957233
91 (B1U)--V 2.538766 3.972872
92 (B1G)--V 2.548894 3.506079
93 (B2G)--V 2.699783 3.493187
94 (B2U)--V 2.817905 4.459543
95 (B3G)--V 2.851448 4.338339
96 (AU)--V 2.856288 3.700859
97 (B1U)--V 2.877120 4.362264
98 (AG)--V 2.898850 4.243209
99 (B2U)--V 3.131507 4.699483
100 (AG)--V 3.176663 4.481892
101 (B1U)--V 3.204139 4.579406
102 (B3G)--V 3.235989 4.829245
103 (B3G)--V 3.325247 4.928182
104 (B1U)--V 3.773292 5.001748
Orbital energies and kinetic energies (beta):
1 2
1 (B1U)--O -15.595084 22.126723
2 (AG)--O -15.595063 22.127601
3 (B2U)--O -11.287137 16.021168
4 (AG)--O -11.287097 16.020659
5 (B1U)--O -11.285925 16.030930
6 (B3G)--O -11.285915 16.032511
7 (AG)--O -1.308504 1.785712
8 (B1U)--O -1.220450 2.065640
9 (B2U)--O -1.054088 1.652412
10 (AG)--O -0.902494 1.717859
11 (B3G)--O -0.887805 1.628782
12 (AG)--O -0.726312 1.106054
13 (B2U)--O -0.702009 1.665390
14 (B1U)--O -0.676477 1.257495
15 (B2U)--O -0.608919 1.230832
16 (B3U)--O -0.572400 1.063044
17 (B3G)--O -0.548513 1.477389
18 (B1U)--O -0.498722 1.906356
19 (B2G)--O -0.432678 1.366602
20 (AG)--O -0.409197 1.851695
21 (B1G)--O -0.357783 1.075004
22 (B3U)--V 0.092744 1.536057
23 (AU)--V 0.121671 1.206993
24 (AG)--V 0.195746 0.628739
25 (B2U)--V 0.208940 0.567510
26 (B1U)--V 0.242419 0.643596
27 (B3G)--V 0.247151 0.638291
28 (B2G)--V 0.330666 1.582029
29 (AG)--V 0.332074 1.326905
30 (B2U)--V 0.434134 1.161971
31 (B1U)--V 0.459097 1.384395
32 (B3G)--V 0.463699 1.285266
33 (B1U)--V 0.578554 1.816817
34 (B3G)--V 0.607843 1.841529
35 (AG)--V 0.632750 1.552528
36 (B2U)--V 0.640845 1.768697
37 (B3U)--V 0.655098 1.877241
38 (B2U)--V 0.700749 1.839393
39 (B1G)--V 0.703094 1.825485
40 (AG)--V 0.709707 1.675727
41 (B2G)--V 0.749889 2.092609
42 (AG)--V 0.771721 2.717354
43 (B1U)--V 0.778377 2.230705
44 (AU)--V 0.801831 2.119540
45 (B3G)--V 0.858224 2.388055
46 (B2U)--V 0.911236 1.929193
47 (B3G)--V 0.938163 2.842960
48 (B1U)--V 0.953853 3.131298
49 (AG)--V 0.978189 2.045385
50 (B3U)--V 1.072195 1.792320
51 (B1U)--V 1.073806 2.099003
52 (AG)--V 1.076926 2.210841
53 (B3U)--V 1.103796 2.884713
54 (B1U)--V 1.109556 2.396669
55 (B2U)--V 1.144334 2.590552
56 (B2G)--V 1.166796 2.955587
57 (B3G)--V 1.182925 1.994338
58 (B1G)--V 1.193036 1.924852
59 (B1G)--V 1.257589 1.881804
60 (B1U)--V 1.275718 2.453503
61 (B3G)--V 1.319853 2.662459
62 (B2U)--V 1.379709 2.193853
63 (AU)--V 1.396337 2.023410
64 (B2G)--V 1.412955 2.009558
65 (B3U)--V 1.427948 2.226912
66 (AG)--V 1.521943 2.376722
67 (B3G)--V 1.583562 2.350776
68 (AG)--V 1.626819 2.577532
69 (B2U)--V 1.742714 2.498105
70 (AG)--V 1.806785 2.906693
71 (AU)--V 1.822229 2.534051
72 (B1U)--V 1.825294 2.552781
73 (B3G)--V 1.841340 2.889399
74 (AG)--V 1.887935 2.900487
75 (B3U)--V 1.906070 2.408591
76 (B1U)--V 1.915766 2.965146
77 (B2U)--V 1.917780 2.900111
78 (B2G)--V 1.961833 2.756851
79 (B1G)--V 1.971649 2.452964
80 (B1U)--V 2.026255 3.259907
81 (B2G)--V 2.109205 2.715837
82 (B2U)--V 2.124097 3.543822
83 (B1U)--V 2.209564 3.781931
84 (AG)--V 2.231378 3.648457
85 (B3G)--V 2.261268 3.394476
86 (AU)--V 2.278135 2.803082
87 (B2U)--V 2.347495 3.237003
88 (B3U)--V 2.447631 3.275988
89 (B3G)--V 2.470695 3.818923
90 (AG)--V 2.527608 3.957233
91 (B1U)--V 2.538766 3.972872
92 (B1G)--V 2.548894 3.506079
93 (B2G)--V 2.699783 3.493187
94 (B2U)--V 2.817905 4.459543
95 (B3G)--V 2.851448 4.338339
96 (AU)--V 2.856288 3.700859
97 (B1U)--V 2.877120 4.362264
98 (AG)--V 2.898850 4.243209
99 (B2U)--V 3.131507 4.699483
100 (AG)--V 3.176663 4.481892
101 (B1U)--V 3.204139 4.579406
102 (B3G)--V 3.235989 4.829245
103 (B3G)--V 3.325247 4.928182
104 (B1U)--V 3.773292 5.001748
Total kinetic energy from orbitals= 2.624197163114D+02
Leave Link 601 at Thu Nov 5 17:54:28 2020, MaxMem= 16106127360 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p
MP5/cc-pvdz pop=full unit=au\\pyrazine\\0,1\C,0,0.,1.1281459376,0.695
9255138\C,0,0.,-1.1281459376,0.6959255138\C,0,0.,1.1281459376,-0.69592
55138\C,0,0.,-1.1281459376,-0.6959255138\N,0,0.,0.,1.4108928609\N,0,0.
,0.,-1.4108928609\H,0,0.,2.0571838704,1.2448059108\H,0,0.,-2.057183870
4,1.2448059108\H,0,0.,2.0571838704,-1.2448059108\H,0,0.,-2.0571838704,
-1.2448059108\\Version=ES64L-G09RevD.01\State=1-AG\HF=-262.7030109\MP2
=-263.5376287\MP3=-263.5566663\MP4D=-263.5792775\MP4DQ=-263.555519\MP4
SDTQ=-263.605918\MP5=-263.596846\PUHF=-262.7030109\PMP2-0=-263.5376287
\PMP3-0=-263.5566663\S2=0.\S2-1=0.\S2A=0.\RMSD=3.069e-09\PG=D02H [C2"(
N1.N1),SG(C4H4)]\\@
A warm smile is the universal language of kindness.
-- William Arthur Ward
Job cpu time: 0 days 15 hours 2 minutes 5.5 seconds.
File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Nov 5 17:54:29 2020.
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