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Ec/output/CCSDT/thiophene_CCSDT.out

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Entering Gaussian System, Link 0=g09
Input=thiophene_CCSDT.inp
Output=thiophene_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145080/Gau-8817.inp" -scrdir="/mnt/beegfs/tmpdir/1145080/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8818.
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
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-----------------------------------
#p CCSD(T)/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=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 22:15:01 2020, MaxMem= 0 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------
thiophene
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.33343 -0.09858
C 0. -2.33343 -0.09858
C 0. 1.34372 -2.48298
C 0. -1.34372 -2.48298
S 0. 0. 2.17251
H 0. 4.29028 0.44577
H 0. -4.29028 0.44577
H 0. 2.4876 -4.16768
H 0. -2.4876 -4.16768
NAtoms= 9 NQM= 9 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
IAtWgt= 12 12 12 12 32 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 1 1 1 1
AtZEff= 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 22:15:02 2020, MaxMem= 33554432 cpu: 0.5
(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 1.234796 -0.052169
2 6 0 0.000000 -1.234796 -0.052169
3 6 0 0.000000 0.711065 -1.313935
4 6 0 0.000000 -0.711065 -1.313935
5 16 0 0.000000 0.000000 1.149641
6 1 0 0.000000 2.270318 0.235893
7 1 0 0.000000 -2.270318 0.235893
8 1 0 0.000000 1.316381 -2.205443
9 1 0 0.000000 -1.316381 -2.205443
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.469591 0.000000
3 C 1.366144 2.319143 0.000000
4 C 2.319143 1.366144 1.422129 0.000000
5 S 1.723098 1.723098 2.564141 2.564141 0.000000
6 H 1.074843 3.516931 2.198463 3.360150 2.447301
7 H 3.516931 1.074843 3.360150 2.198463 2.447301
8 H 2.154820 3.338427 1.077588 2.214797 3.604088
9 H 3.338427 2.154820 2.214797 1.077588 3.604088
6 7 8 9
6 H 0.000000
7 H 4.540637 0.000000
8 H 2.621091 4.338726 0.000000
9 H 4.338726 2.621091 2.632763 0.000000
Stoichiometry C4H4S
Framework group C2V[C2(S),SGV(C4H4)]
Deg. of freedom 8
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.234796 -0.008121
2 6 0 0.000000 -1.234796 -0.008121
3 6 0 0.000000 0.711065 -1.269888
4 6 0 0.000000 -0.711065 -1.269888
5 16 0 0.000000 0.000000 1.193689
6 1 0 0.000000 2.270318 0.279940
7 1 0 0.000000 -2.270318 0.279940
8 1 0 0.000000 1.316381 -2.161396
9 1 0 0.000000 -1.316381 -2.161396
---------------------------------------------------------------------
Rotational constants (GHZ): 8.0718338 5.3951726 3.2337503
Leave Link 202 at Tue Nov 3 22:15:03 2020, MaxMem= 33554432 cpu: 0.6
(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: 18 primitive shells out of 158 were deleted.
There are 40 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
There are 37 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
94 basis functions, 231 primitive gaussians, 99 cartesian basis functions
22 alpha electrons 22 beta electrons
nuclear repulsion energy 202.7006509431 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= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 22:15:04 2020, MaxMem= 33554432 cpu: 0.4
(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= 94 RedAO= T EigKep= 1.20D-03 NBF= 37 11 14 32
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 37 11 14 32
Leave Link 302 at Tue Nov 3 22:15:21 2020, MaxMem= 33554432 cpu: 16.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 22:15:23 2020, MaxMem= 33554432 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -551.201645120351
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
(B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
(A2) (B1)
Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1)
(B1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2)
(A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (B2)
(A1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (A1) (B2)
(B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2)
(A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (B2)
(A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Nov 3 22:15:36 2020, MaxMem= 33554432 cpu: 12.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=12655295.
IVT= 49733 IEndB= 49733 NGot= 33554432 MDV= 30869577
LenX= 30869577 LenY= 30859335
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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -551.009582206885
DIIS: error= 4.69D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -551.009582206885 IErMin= 1 ErrMin= 4.69D-02
ErrMax= 4.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-01 BMatP= 3.22D-01
IDIUse=3 WtCom= 5.31D-01 WtEn= 4.69D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.360 Goal= None Shift= 0.000
GapD= 0.360 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=8.53D-03 MaxDP=1.27D-01 OVMax= 2.49D-01
Cycle 2 Pass 1 IDiag 1:
E= -551.173773211483 Delta-E= -0.164191004598 Rises=F Damp=T
DIIS: error= 1.86D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -551.173773211483 IErMin= 2 ErrMin= 1.86D-02
ErrMax= 1.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-02 BMatP= 3.22D-01
IDIUse=3 WtCom= 8.14D-01 WtEn= 1.86D-01
Coeff-Com: -0.311D+00 0.131D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.253D+00 0.125D+01
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=3.09D-03 MaxDP=3.88D-02 DE=-1.64D-01 OVMax= 1.04D-01
Cycle 3 Pass 1 IDiag 1:
E= -551.318217296271 Delta-E= -0.144444084788 Rises=F Damp=F
DIIS: error= 4.42D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -551.318217296271 IErMin= 3 ErrMin= 4.42D-03
ErrMax= 4.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-03 BMatP= 4.04D-02
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.42D-02
Coeff-Com: -0.436D-01 0.430D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.417D-01 0.411D-01 0.100D+01
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=6.08D-04 MaxDP=1.05D-02 DE=-1.44D-01 OVMax= 3.32D-02
Cycle 4 Pass 1 IDiag 1:
E= -551.320355367751 Delta-E= -0.002138071480 Rises=F Damp=F
DIIS: error= 1.63D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -551.320355367751 IErMin= 4 ErrMin= 1.63D-03
ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 1.17D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02
Coeff-Com: 0.435D-02-0.362D-01 0.239D+00 0.793D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.428D-02-0.356D-01 0.235D+00 0.797D+00
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.38D-04 MaxDP=3.65D-03 DE=-2.14D-03 OVMax= 8.34D-03
Cycle 5 Pass 1 IDiag 1:
E= -551.320795591586 Delta-E= -0.000440223835 Rises=F Damp=F
DIIS: error= 1.02D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -551.320795591586 IErMin= 5 ErrMin= 1.02D-03
ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-05 BMatP= 2.33D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
Coeff-Com: 0.111D-01-0.148D-01-0.160D+00-0.136D-01 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.110D-01-0.147D-01-0.159D+00-0.134D-01 0.118D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=1.87D-04 MaxDP=3.69D-03 DE=-4.40D-04 OVMax= 1.02D-02
Cycle 6 Pass 1 IDiag 1:
E= -551.320966566347 Delta-E= -0.000170974761 Rises=F Damp=F
DIIS: error= 3.37D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -551.320966566347 IErMin= 6 ErrMin= 3.37D-04
ErrMax= 3.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 3.84D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.37D-03
Coeff-Com: -0.152D-02 0.447D-02 0.124D-01-0.112D+00-0.272D+00 0.137D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.152D-02 0.446D-02 0.124D-01-0.112D+00-0.271D+00 0.137D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=9.64D-05 MaxDP=1.76D-03 DE=-1.71D-04 OVMax= 5.07D-03
Cycle 7 Pass 1 IDiag 1:
E= -551.320999511400 Delta-E= -0.000032945053 Rises=F Damp=F
DIIS: error= 8.03D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -551.320999511400 IErMin= 7 ErrMin= 8.03D-05
ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-07 BMatP= 5.27D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00
Coeff-Com: 0.146D+01
Coeff: -0.639D-03 0.632D-04 0.168D-01 0.363D-01-0.535D-01-0.459D+00
Coeff: 0.146D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=3.53D-05 MaxDP=6.02D-04 DE=-3.29D-05 OVMax= 1.67D-03
Cycle 8 Pass 1 IDiag 1:
E= -551.321002258005 Delta-E= -0.000002746606 Rises=F Damp=F
DIIS: error= 1.21D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -551.321002258005 IErMin= 8 ErrMin= 1.21D-05
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-09 BMatP= 4.46D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01
Coeff-Com: 0.826D-01 0.972D+00
Coeff: 0.618D-05-0.718D-04 0.138D-03 0.496D-02 0.314D-02-0.626D-01
Coeff: 0.826D-01 0.972D+00
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.99D-06 MaxDP=6.51D-05 DE=-2.75D-06 OVMax= 9.83D-05
Cycle 9 Pass 1 IDiag 1:
E= -551.321002280413 Delta-E= -0.000000022408 Rises=F Damp=F
DIIS: error= 2.55D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -551.321002280413 IErMin= 9 ErrMin= 2.55D-06
ErrMax= 2.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 8.62D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01
Coeff-Com: -0.123D+00 0.445D-01 0.104D+01
Coeff: 0.435D-04-0.576D-05-0.135D-02-0.215D-02 0.376D-02 0.379D-01
Coeff: -0.123D+00 0.445D-01 0.104D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=8.16D-07 MaxDP=1.23D-05 DE=-2.24D-08 OVMax= 1.58D-05
Cycle 10 Pass 1 IDiag 1:
E= -551.321002282210 Delta-E= -0.000000001797 Rises=F Damp=F
DIIS: error= 6.91D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -551.321002282210 IErMin=10 ErrMin= 6.91D-07
ErrMax= 6.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 8.63D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02
Coeff-Com: 0.235D-01-0.507D-01-0.250D+00 0.128D+01
Coeff: -0.160D-04 0.191D-04 0.262D-03 0.471D-03-0.140D-02-0.533D-02
Coeff: 0.235D-01-0.507D-01-0.250D+00 0.128D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.11D-07 MaxDP=3.04D-06 DE=-1.80D-09 OVMax= 5.54D-06
Cycle 11 Pass 1 IDiag 1:
E= -551.321002282341 Delta-E= -0.000000000131 Rises=F Damp=F
DIIS: error= 2.11D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -551.321002282341 IErMin=11 ErrMin= 2.11D-07
ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-12 BMatP= 5.33D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03
Coeff-Com: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01
Coeff: 0.126D-05-0.324D-05-0.850D-05 0.565D-04 0.365D-04-0.475D-03
Coeff: 0.181D-03 0.118D-01 0.210D-01-0.401D+00 0.137D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.27D-08 MaxDP=7.21D-07 DE=-1.31D-10 OVMax= 1.70D-06
Cycle 12 Pass 1 IDiag 1:
E= -551.321002282349 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 3.48D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -551.321002282349 IErMin=12 ErrMin= 3.48D-08
ErrMax= 3.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 3.78D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03
Coeff-Com: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01
Coeff: 0.296D-06 0.270D-06-0.126D-04-0.264D-04 0.346D-04 0.437D-03
Coeff: -0.134D-02-0.567D-03 0.814D-02 0.366D-01-0.356D+00 0.131D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=1.40D-07 DE=-7.28D-12 OVMax= 3.39D-07
Cycle 13 Pass 1 IDiag 1:
E= -551.321002282352 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 4.35D-09 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -551.321002282352 IErMin=13 ErrMin= 4.35D-09
ErrMax= 4.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-15 BMatP= 1.43D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04
Coeff-Com: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00
Coeff-Com: 0.115D+01
Coeff: -0.134D-06 0.165D-06 0.215D-05 0.350D-05-0.840D-05-0.422D-04
Coeff: 0.184D-03-0.332D-03-0.201D-02 0.106D-01-0.681D-02-0.151D+00
Coeff: 0.115D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=1.90D-09 MaxDP=3.85D-08 DE=-3.18D-12 OVMax= 4.72D-08
SCF Done: E(RHF) = -551.321002282 A.U. after 13 cycles
NFock= 13 Conv=0.19D-08 -V/T= 2.0001
KE= 5.512728326611D+02 PE=-1.710080418926D+03 EE= 4.047859330398D+02
Leave Link 502 at Tue Nov 3 22:18:13 2020, MaxMem= 33554432 cpu: 156.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 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 3.20D-04
Largest core mixing into a valence orbital is 1.24D-04
Range of M.O.s used for correlation: 10 94
NBasis= 94 NAE= 22 NBE= 22 NFC= 9 NFV= 0
NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72
**** Warning!!: The largest alpha MO coefficient is 0.10830576D+02
Leave Link 801 at Tue Nov 3 22:18:18 2020, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 13 LenV= 33179405
LASXX= 921661 LTotXX= 921661 LenRXX= 1881255
LTotAB= 959594 MaxLAS= 2990130 LenRXY= 0
NonZer= 2802916 LenScr= 4718592 LnRSAI= 2990130
LnScr1= 5046272 LExtra= 0 Total= 14636249
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 13.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3667724163D-01 E2= -0.8780147853D-01
alpha-beta T2 = 0.1921009317D+00 E2= -0.4858847141D+00
beta-beta T2 = 0.3667724163D-01 E2= -0.8780147853D-01
ANorm= 0.1124924626D+01
E2 = -0.6614876712D+00 EUMP2 = -0.55198248995350D+03
Leave Link 804 at Tue Nov 3 22:22:30 2020, MaxMem= 33554432 cpu: 252.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 9 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using DD3R+UMP44R for 1st iteration, S=T.
Using DD4RQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=12607104.
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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
MP4(R+Q)= 0.18667373D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.3192884D+00 conv= 1.00D-05.
RLE energy= -0.6707935073
E3= -0.27945802D-01 EUMP3= -0.55201043576D+03
E4(DQ)= 0.76022568D-03 UMP4(DQ)= -0.55200967553D+03
E4(SDQ)= -0.50626974D-02 UMP4(SDQ)= -0.55201549845D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.67066442 E(Corr)= -551.99166671
NORM(A)= 0.11290530D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.2984500D-01 conv= 1.00D-05.
RLE energy= -0.6932790734
DE(Corr)= -0.69074229 E(CORR)= -552.01174457 Delta=-2.01D-02
NORM(A)= 0.11402634D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2862100D-01 conv= 1.00D-05.
RLE energy= -0.6941108371
DE(Corr)= -0.69256124 E(CORR)= -552.01356353 Delta=-1.82D-03
NORM(A)= 0.11423660D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.9059088D-02 conv= 1.00D-05.
RLE energy= -0.6943669220
DE(Corr)= -0.69423635 E(CORR)= -552.01523863 Delta=-1.68D-03
NORM(A)= 0.11430639D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2110940D-02 conv= 1.00D-05.
RLE energy= -0.6944822922
DE(Corr)= -0.69442944 E(CORR)= -552.01543172 Delta=-1.93D-04
NORM(A)= 0.11433124D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.1256790D-03 conv= 1.00D-05.
RLE energy= -0.6944397664
DE(Corr)= -0.69445573 E(CORR)= -552.01545801 Delta=-2.63D-05
NORM(A)= 0.11433241D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7141060D-03 conv= 1.00D-05.
RLE energy= -0.6944512017
DE(Corr)= -0.69445648 E(CORR)= -552.01545876 Delta=-7.47D-07
NORM(A)= 0.11433399D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.9136472D-04 conv= 1.00D-05.
RLE energy= -0.6944501788
DE(Corr)= -0.69445241 E(CORR)= -552.01545469 Delta= 4.07D-06
NORM(A)= 0.11433434D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.3365477D-04 conv= 1.00D-05.
RLE energy= -0.6944545357
DE(Corr)= -0.69445443 E(CORR)= -552.01545671 Delta=-2.02D-06
NORM(A)= 0.11433461D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.4435768D-04 conv= 1.00D-05.
RLE energy= -0.6944545668
DE(Corr)= -0.69445431 E(CORR)= -552.01545659 Delta= 1.24D-07
NORM(A)= 0.11433472D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.0638358D-05 conv= 1.00D-05.
RLE energy= -0.6944551609
DE(Corr)= -0.69445507 E(CORR)= -552.01545735 Delta=-7.61D-07
NORM(A)= 0.11433478D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.3301139D-05 conv= 1.00D-05.
RLE energy= -0.6944552621
DE(Corr)= -0.69445516 E(CORR)= -552.01545745 Delta=-9.56D-08
NORM(A)= 0.11433481D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0868089D-05 conv= 1.00D-05.
RLE energy= -0.6944553172
DE(Corr)= -0.69445529 E(CORR)= -552.01545757 Delta=-1.23D-07
NORM(A)= 0.11433483D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.2054390D-06 conv= 1.00D-05.
RLE energy= -0.6944553354
DE(Corr)= -0.69445532 E(CORR)= -552.01545760 Delta=-3.08D-08
NORM(A)= 0.11433483D+01
CI/CC converged in 14 iterations to DelEn=-3.08D-08 Conv= 1.00D-07 ErrA1= 4.21D-06 Conv= 1.00D-05
Largest amplitude= 9.09D-02
IPart= 1 IA= 5 10.88% done.
IPart= 1 IA= 9 21.13% done.
IPart= 1 IA= 13 30.75% done.
IPart= 1 IA= 18 41.90% done.
IPart= 1 IA= 22 50.12% done.
IPart= 1 IA= 28 61.27% done.
IPart= 1 IA= 34 71.01% done.
IPart= 1 IA= 41 80.59% done.
IPart= 1 IA= 50 90.10% done.
Time for triples= 576.72 seconds.
T4(CCSD)= -0.31189339D-01
T5(CCSD)= 0.83480200D-03
CCSD(T)= -0.55204581214D+03
Discarding MO integrals.
Leave Link 913 at Wed Nov 4 02:03:46 2020, MaxMem= 33554432 cpu: 13274.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1)
(A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1)
(B1) (A2)
Virtual (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (B2)
(A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1)
(B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2)
(B1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B1) (A2)
(A1) (B2) (B2) (A1) (A2) (B2) (A1) (A1) (B2) (B2)
(A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010
Alpha occ. eigenvalues -- -8.98211 -6.66368 -6.66267 -6.66083 -1.17089
Alpha occ. eigenvalues -- -0.98480 -0.98354 -0.76687 -0.74939 -0.69621
Alpha occ. eigenvalues -- -0.57430 -0.54909 -0.52475 -0.52010 -0.47211
Alpha occ. eigenvalues -- -0.34390 -0.32521
Alpha virt. eigenvalues -- 0.12596 0.19317 0.19480 0.22138 0.23243
Alpha virt. eigenvalues -- 0.23431 0.26415 0.28625 0.40921 0.44198
Alpha virt. eigenvalues -- 0.54379 0.59160 0.60429 0.64723 0.67404
Alpha virt. eigenvalues -- 0.69110 0.69637 0.69957 0.72271 0.72441
Alpha virt. eigenvalues -- 0.73984 0.80297 0.80588 0.81791 0.84295
Alpha virt. eigenvalues -- 0.86720 0.87715 0.92459 0.93726 0.98008
Alpha virt. eigenvalues -- 0.98858 1.08142 1.10939 1.14272 1.16791
Alpha virt. eigenvalues -- 1.21765 1.22667 1.25062 1.28447 1.31630
Alpha virt. eigenvalues -- 1.35544 1.41421 1.52650 1.53573 1.59219
Alpha virt. eigenvalues -- 1.63867 1.74768 1.75687 1.82700 1.84616
Alpha virt. eigenvalues -- 1.87579 1.92798 1.94341 1.96658 2.01933
Alpha virt. eigenvalues -- 2.02832 2.09508 2.10389 2.22488 2.23016
Alpha virt. eigenvalues -- 2.23975 2.27477 2.34679 2.43570 2.46521
Alpha virt. eigenvalues -- 2.71051 2.71141 2.76185 2.87986 2.96744
Alpha virt. eigenvalues -- 3.07565 3.59479
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -91.97821 -11.26402 -11.26399 -11.24110 -11.24010
1 1 C 1S 0.00000 0.70488 0.70487 -0.02129 -0.02085
2 2S -0.00004 0.01269 0.01265 -0.00068 -0.00054
3 3S 0.00029 -0.00620 -0.00627 0.00199 0.00192
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00001 -0.00011 -0.00006 0.00002 0.00002
6 4PZ -0.00001 0.00033 0.00025 0.00004 0.00001
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00017 0.00113 0.00114 -0.00063 -0.00072
9 5PZ 0.00011 0.00067 0.00021 -0.00095 -0.00077
10 6D 0 -0.00001 0.00000 -0.00005 -0.00007 -0.00006
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00004 0.00037 0.00040 -0.00010 -0.00021
13 6D+2 0.00000 -0.00036 -0.00044 0.00021 0.00034
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.70488 0.70487 -0.02129 0.02085
16 2S -0.00004 -0.01269 0.01265 -0.00068 0.00054
17 3S 0.00029 0.00620 -0.00627 0.00199 -0.00192
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00001 -0.00011 0.00006 -0.00002 0.00002
20 4PZ -0.00001 -0.00033 0.00025 0.00004 -0.00001
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00017 0.00113 -0.00114 0.00063 -0.00072
23 5PZ 0.00011 -0.00067 0.00021 -0.00095 0.00077
24 6D 0 -0.00001 0.00000 -0.00005 -0.00007 0.00006
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00004 0.00037 -0.00040 0.00010 -0.00021
27 6D+2 0.00000 0.00036 -0.00044 0.00021 -0.00034
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.02058 0.02097 0.70477 0.70496
30 2S -0.00003 0.00012 -0.00001 0.01278 0.01315
31 3S 0.00002 0.00167 0.00172 -0.00516 -0.00828
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.00001 0.00005 0.00003 -0.00002
34 4PZ -0.00001 -0.00005 -0.00001 0.00000 0.00003
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00005 0.00057 0.00000 -0.00024 0.00160
37 5PZ -0.00001 0.00135 0.00112 -0.00085 -0.00134
38 6D 0 -0.00001 -0.00023 -0.00021 0.00032 0.00042
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00032 0.00010 -0.00012 -0.00045
41 6D+2 -0.00001 0.00015 0.00005 -0.00004 -0.00058
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.02058 0.02097 0.70477 -0.70496
44 2S -0.00003 -0.00012 -0.00001 0.01278 -0.01315
45 3S 0.00002 -0.00167 0.00172 -0.00516 0.00828
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 -0.00001 -0.00005 -0.00003 -0.00002
48 4PZ -0.00001 0.00005 -0.00001 0.00000 -0.00003
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00005 0.00057 0.00000 0.00024 0.00160
51 5PZ -0.00001 -0.00135 0.00112 -0.00085 0.00134
52 6D 0 -0.00001 0.00023 -0.00021 0.00032 -0.00042
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00032 -0.00010 0.00012 -0.00045
55 6D+2 -0.00001 -0.00015 0.00005 -0.00004 0.00058
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 S 1S 1.00126 0.00000 -0.00003 -0.00001 0.00000
58 2S -0.00440 0.00000 -0.00004 -0.00007 0.00000
59 3S 0.00091 0.00000 -0.00030 -0.00021 0.00000
60 4S -0.00101 0.00000 0.00298 0.00022 0.00000
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 -0.00002 0.00000 0.00000 0.00001
63 5PZ -0.00006 0.00000 0.00001 0.00000 0.00000
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 0.00021 0.00000 0.00000 -0.00008
66 6PZ -0.00001 0.00000 -0.00016 0.00003 0.00000
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 0.00056 0.00000 0.00000 0.00008
69 7PZ 0.00029 0.00000 -0.00114 -0.00007 0.00000
70 8D 0 -0.00003 0.00000 -0.00019 0.00011 0.00000
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.00023 0.00000 0.00000 -0.00002
73 8D+2 0.00002 0.00000 0.00020 -0.00005 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S -0.00002 -0.00046 -0.00049 0.00012 0.00023
76 2S 0.00005 0.00050 0.00066 0.00029 0.00022
77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 3PY 0.00001 0.00041 0.00041 -0.00013 -0.00017
79 3PZ -0.00002 -0.00001 0.00004 -0.00001 -0.00001
80 7 H 1S -0.00002 0.00046 -0.00049 0.00012 -0.00023
81 2S 0.00005 -0.00050 0.00066 0.00029 -0.00022
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY -0.00001 0.00041 -0.00041 0.00013 -0.00017
84 3PZ -0.00002 0.00001 0.00004 -0.00001 0.00001
85 8 H 1S -0.00001 0.00025 0.00015 -0.00036 -0.00063
86 2S -0.00001 0.00022 0.00038 0.00080 0.00035
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00001 -0.00011 -0.00012 0.00022 0.00030
89 3PZ 0.00000 0.00013 0.00008 -0.00024 -0.00049
90 9 H 1S -0.00001 -0.00025 0.00015 -0.00036 0.00063
91 2S -0.00001 -0.00022 0.00038 0.00080 -0.00035
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00001 -0.00011 0.00012 -0.00022 0.00030
94 3PZ 0.00000 -0.00013 0.00008 -0.00024 0.00049
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--O
Eigenvalues -- -8.98211 -6.66368 -6.66267 -6.66083 -1.17089
1 1 C 1S -0.00017 -0.00017 0.00018 0.00000 -0.09447
2 2S -0.00055 0.00028 -0.00022 0.00000 0.18886
3 3S 0.00427 -0.00166 0.00071 0.00000 0.11452
4 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
5 4PY 0.00014 -0.00015 0.00025 0.00000 -0.07489
6 4PZ -0.00010 0.00019 -0.00015 0.00000 -0.02169
7 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
8 5PY -0.00248 0.00115 -0.00059 0.00000 -0.01832
9 5PZ 0.00188 0.00022 -0.00037 0.00000 -0.00517
10 6D 0 -0.00013 -0.00004 -0.00009 0.00000 0.00864
11 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
12 6D-1 0.00061 -0.00012 0.00025 0.00000 -0.00232
13 6D+2 0.00032 0.00010 -0.00009 0.00000 -0.00907
14 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
15 2 C 1S -0.00017 0.00017 0.00018 0.00000 -0.09447
16 2S -0.00055 -0.00028 -0.00022 0.00000 0.18886
17 3S 0.00427 0.00166 0.00071 0.00000 0.11452
18 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
19 4PY -0.00014 -0.00015 -0.00025 0.00000 0.07489
20 4PZ -0.00010 -0.00019 -0.00015 0.00000 -0.02169
21 5PX 0.00000 0.00000 0.00000 -0.00007 0.00000
22 5PY 0.00248 0.00115 0.00059 0.00000 0.01832
23 5PZ 0.00188 -0.00022 -0.00037 0.00000 -0.00517
24 6D 0 -0.00013 0.00004 -0.00009 0.00000 0.00864
25 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
26 6D-1 -0.00061 -0.00012 -0.00025 0.00000 0.00232
27 6D+2 0.00032 -0.00010 -0.00009 0.00000 -0.00907
28 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
29 3 C 1S -0.00005 -0.00003 0.00000 0.00000 -0.09471
30 2S -0.00049 -0.00013 -0.00004 0.00000 0.18756
31 3S 0.00062 0.00256 -0.00060 0.00000 0.09627
32 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
33 4PY 0.00000 0.00002 0.00000 0.00000 -0.04065
34 4PZ -0.00018 0.00004 -0.00008 0.00000 0.06873
35 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
36 5PY 0.00052 -0.00109 0.00004 0.00000 -0.00877
37 5PZ 0.00019 0.00118 -0.00036 0.00000 0.00874
38 6D 0 0.00001 0.00009 -0.00007 0.00000 0.00474
39 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
40 6D-1 0.00001 -0.00002 0.00003 0.00000 0.00231
41 6D+2 -0.00018 -0.00004 -0.00004 0.00000 -0.00923
42 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
43 4 C 1S -0.00005 0.00003 0.00000 0.00000 -0.09471
44 2S -0.00049 0.00013 -0.00004 0.00000 0.18756
45 3S 0.00062 -0.00256 -0.00060 0.00000 0.09627
46 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
47 4PY 0.00000 0.00002 0.00000 0.00000 0.04065
48 4PZ -0.00018 -0.00004 -0.00008 0.00000 0.06873
49 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
50 5PY -0.00052 -0.00109 -0.00004 0.00000 0.00877
51 5PZ 0.00019 -0.00118 -0.00036 0.00000 0.00874
52 6D 0 0.00001 -0.00009 -0.00007 0.00000 0.00474
53 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
54 6D-1 -0.00001 -0.00002 -0.00003 0.00000 -0.00231
55 6D+2 -0.00018 0.00004 -0.00004 0.00000 -0.00923
56 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
57 5 S 1S -0.27492 0.00000 -0.00181 0.00000 0.03558
58 2S 1.03608 0.00000 0.00678 0.00000 -0.13112
59 3S 0.03712 0.00000 -0.00119 0.00000 0.22259
60 4S -0.02013 0.00000 -0.00021 0.00000 0.16383
61 5PX 0.00000 0.00000 0.00000 0.99672 0.00000
62 5PY 0.00000 0.99606 0.00000 0.00000 0.00000
63 5PZ -0.00581 0.00000 0.99639 0.00000 0.04664
64 6PX 0.00000 0.00000 0.00000 0.00982 0.00000
65 6PY 0.00000 0.01196 0.00000 0.00000 0.00000
66 6PZ -0.00190 0.00000 0.01075 0.00000 -0.09183
67 7PX 0.00000 0.00000 0.00000 -0.00020 0.00000
68 7PY 0.00000 -0.00040 0.00000 0.00000 0.00000
69 7PZ 0.00543 0.00000 -0.00007 0.00000 -0.02243
70 8D 0 -0.00023 0.00000 -0.00060 0.00000 0.01611
71 8D+1 0.00000 0.00000 0.00000 -0.00032 0.00000
72 8D-1 0.00000 -0.00084 0.00000 0.00000 0.00000
73 8D+2 0.00019 0.00000 0.00004 0.00000 -0.01656
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S -0.00019 0.00003 -0.00008 0.00000 0.04663
76 2S 0.00073 -0.00023 0.00025 0.00000 0.00062
77 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
78 3PY 0.00003 -0.00011 0.00009 0.00000 -0.00771
79 3PZ -0.00026 0.00005 0.00000 0.00000 -0.00169
80 7 H 1S -0.00019 -0.00003 -0.00008 0.00000 0.04663
81 2S 0.00073 0.00023 0.00025 0.00000 0.00062
82 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
83 3PY -0.00003 -0.00011 -0.00009 0.00000 0.00771
84 3PZ -0.00026 -0.00005 0.00000 0.00000 -0.00169
85 8 H 1S -0.00010 0.00002 0.00001 0.00000 0.04422
86 2S 0.00009 0.00043 -0.00011 0.00000 -0.00055
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00005 0.00005 -0.00002 0.00000 -0.00411
89 3PZ -0.00002 -0.00003 0.00000 0.00000 0.00660
90 9 H 1S -0.00010 -0.00002 0.00001 0.00000 0.04422
91 2S 0.00009 -0.00043 -0.00011 0.00000 -0.00055
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00005 0.00005 0.00002 0.00000 0.00411
94 3PZ -0.00002 0.00003 0.00000 0.00000 0.00660
11 12 13 14 15
(A1)--O (B2)--O (A1)--O (B2)--O (A1)--O
Eigenvalues -- -0.98480 -0.98354 -0.76687 -0.74939 -0.69621
1 1 C 1S -0.02000 -0.12575 0.08816 0.05148 -0.00374
2 2S 0.03879 0.25034 -0.18280 -0.10446 0.01369
3 3S 0.04234 0.19551 -0.16500 -0.13909 -0.00058
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.02253 -0.00890 -0.14234 -0.05678 -0.17176
6 4PZ 0.13615 -0.05698 0.06116 -0.18877 -0.10279
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.02419 -0.03379 -0.02872 0.01603 -0.06794
9 5PZ 0.03128 -0.02059 0.00971 -0.06442 -0.03077
10 6D 0 -0.00170 0.01226 -0.00232 0.00493 -0.00416
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.02286 0.00379 -0.00859 0.00651 0.00814
13 6D+2 -0.00478 -0.00463 0.00102 0.00668 -0.00737
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02000 0.12575 0.08816 -0.05148 -0.00374
16 2S 0.03879 -0.25034 -0.18280 0.10446 0.01369
17 3S 0.04234 -0.19551 -0.16500 0.13909 -0.00058
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.02253 -0.00890 0.14234 -0.05678 0.17176
20 4PZ 0.13615 0.05698 0.06116 0.18877 -0.10279
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.02419 -0.03379 0.02872 0.01603 0.06794
23 5PZ 0.03128 0.02059 0.00971 0.06442 -0.03077
24 6D 0 -0.00170 -0.01226 -0.00232 -0.00493 -0.00416
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.02286 0.00379 0.00859 0.00651 -0.00814
27 6D+2 -0.00478 0.00463 0.00102 -0.00668 -0.00737
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.10727 -0.08122 -0.03300 -0.08709 0.01549
30 2S -0.20957 0.15997 0.07008 0.17616 -0.02491
31 3S -0.15245 0.08245 0.05323 0.20717 -0.04797
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.06522 0.09430 -0.16060 0.11201 -0.08609
34 4PZ 0.01831 0.07957 -0.12207 -0.04526 0.24259
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.02830 0.02838 -0.06005 -0.00366 -0.02261
37 5PZ -0.01070 0.02170 -0.03061 0.01688 0.07498
38 6D 0 0.00738 0.01575 -0.00848 0.00775 0.00455
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00302 0.01224 -0.00780 -0.00434 -0.00470
41 6D+2 0.01467 0.00453 -0.00803 0.00187 0.00031
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.10727 0.08122 -0.03300 0.08709 0.01549
44 2S -0.20957 -0.15997 0.07008 -0.17616 -0.02491
45 3S -0.15245 -0.08245 0.05323 -0.20717 -0.04797
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.06522 0.09430 0.16060 0.11201 0.08609
48 4PZ 0.01831 -0.07957 -0.12207 0.04526 0.24259
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.02830 0.02838 0.06005 -0.00366 0.02261
51 5PZ -0.01070 -0.02170 -0.03061 -0.01688 0.07498
52 6D 0 0.00738 -0.01575 -0.00848 -0.00775 0.00455
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00302 0.01224 0.00780 -0.00434 0.00470
55 6D+2 0.01467 -0.00453 -0.00803 -0.00187 0.00031
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 S 1S 0.05187 0.00000 0.03354 0.00000 -0.01631
58 2S -0.19192 0.00000 -0.12433 0.00000 0.06364
59 3S 0.33080 0.00000 0.21971 0.00000 -0.10333
60 4S 0.29295 0.00000 0.26848 0.00000 -0.16929
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 -0.05435 0.00000 0.08961 0.00000
63 5PZ 0.02423 0.00000 -0.01505 0.00000 0.05848
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 0.11252 0.00000 -0.19408 0.00000
66 6PZ -0.04615 0.00000 0.03343 0.00000 -0.12891
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 0.03997 0.00000 -0.07176 0.00000
69 7PZ -0.01092 0.00000 0.01802 0.00000 -0.06302
70 8D 0 0.00151 0.00000 0.00562 0.00000 0.02949
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 -0.04238 0.00000 0.04592 0.00000
73 8D+2 -0.01660 0.00000 0.00734 0.00000 0.00544
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.03049 0.11868 -0.20210 -0.14488 -0.13873
76 2S 0.00824 0.02117 -0.04502 -0.03993 -0.03195
77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 3PY -0.00535 -0.01484 0.01920 0.01316 0.01341
79 3PZ 0.00290 -0.00490 0.00766 0.00109 0.00158
80 7 H 1S 0.03049 -0.11868 -0.20210 0.14488 -0.13873
81 2S 0.00824 -0.02117 -0.04502 0.03993 -0.03195
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY 0.00535 -0.01484 -0.01920 0.01316 -0.01341
84 3PZ 0.00290 0.00490 0.00766 -0.00109 0.00158
85 8 H 1S -0.09775 0.07597 0.05297 0.18824 -0.20808
86 2S -0.01511 0.00815 0.01573 0.05724 -0.05657
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00969 -0.00374 -0.00570 -0.00888 0.01097
89 3PZ -0.01009 0.01107 0.00240 0.01604 -0.01436
90 9 H 1S -0.09775 -0.07597 0.05297 -0.18824 -0.20808
91 2S -0.01511 -0.00815 0.01573 -0.05724 -0.05657
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00969 -0.00374 0.00570 -0.00888 -0.01097
94 3PZ -0.01009 -0.01107 0.00240 -0.01604 -0.01436
16 17 18 19 20
(B2)--O (A1)--O (B2)--O (B1)--O (A1)--O
Eigenvalues -- -0.57430 -0.54909 -0.52475 -0.52010 -0.47211
1 1 C 1S 0.02488 0.00435 0.01035 0.00000 0.01604
2 2S -0.06025 -0.00634 -0.02196 0.00000 -0.03962
3 3S -0.09684 -0.01596 0.02035 0.00000 -0.06107
4 4PX 0.00000 0.00000 0.00000 0.22427 0.00000
5 4PY 0.25338 -0.12327 -0.19216 0.00000 0.10818
6 4PZ 0.13636 -0.17073 0.20135 0.00000 -0.18099
7 5PX 0.00000 0.00000 0.00000 0.13841 0.00000
8 5PY 0.11962 -0.05272 -0.10526 0.00000 0.04992
9 5PZ 0.06891 -0.08410 0.08936 0.00000 -0.07194
10 6D 0 -0.00528 0.01538 0.01564 0.00000 0.00706
11 6D+1 0.00000 0.00000 0.00000 -0.00273 0.00000
12 6D-1 -0.00164 -0.01148 -0.02424 0.00000 0.02153
13 6D+2 -0.00187 0.01034 0.00447 0.00000 0.01051
14 6D-2 0.00000 0.00000 0.00000 -0.02034 0.00000
15 2 C 1S -0.02488 0.00435 -0.01035 0.00000 0.01604
16 2S 0.06025 -0.00634 0.02196 0.00000 -0.03962
17 3S 0.09684 -0.01596 -0.02035 0.00000 -0.06107
18 4PX 0.00000 0.00000 0.00000 0.22427 0.00000
19 4PY 0.25338 0.12327 -0.19216 0.00000 -0.10818
20 4PZ -0.13636 -0.17073 -0.20135 0.00000 -0.18099
21 5PX 0.00000 0.00000 0.00000 0.13841 0.00000
22 5PY 0.11962 0.05272 -0.10526 0.00000 -0.04992
23 5PZ -0.06891 -0.08410 -0.08936 0.00000 -0.07194
24 6D 0 0.00528 0.01538 -0.01564 0.00000 0.00706
25 6D+1 0.00000 0.00000 0.00000 -0.00273 0.00000
26 6D-1 -0.00164 0.01148 -0.02424 0.00000 -0.02153
27 6D+2 0.00187 0.01034 -0.00447 0.00000 0.01051
28 6D-2 0.00000 0.00000 0.00000 0.02034 0.00000
29 3 C 1S 0.00403 0.00582 -0.01430 0.00000 -0.02218
30 2S -0.01653 -0.01780 0.02884 0.00000 0.04957
31 3S 0.03278 -0.03460 0.01810 0.00000 0.06695
32 4PX 0.00000 0.00000 0.00000 0.21310 0.00000
33 4PY 0.02431 0.36561 0.00420 0.00000 -0.04864
34 4PZ -0.24979 0.04514 -0.15552 0.00000 0.14246
35 5PX 0.00000 0.00000 0.00000 0.11993 0.00000
36 5PY 0.02204 0.13837 0.01397 0.00000 -0.02203
37 5PZ -0.05826 0.01021 -0.07657 0.00000 0.07620
38 6D 0 -0.01031 0.02122 0.00798 0.00000 -0.00970
39 6D+1 0.00000 0.00000 0.00000 0.01693 0.00000
40 6D-1 -0.02137 -0.00342 -0.02988 0.00000 0.00737
41 6D+2 -0.00725 0.01404 0.00659 0.00000 -0.00507
42 6D-2 0.00000 0.00000 0.00000 -0.00771 0.00000
43 4 C 1S -0.00403 0.00582 0.01430 0.00000 -0.02218
44 2S 0.01653 -0.01780 -0.02884 0.00000 0.04957
45 3S -0.03278 -0.03460 -0.01810 0.00000 0.06695
46 4PX 0.00000 0.00000 0.00000 0.21310 0.00000
47 4PY 0.02431 -0.36561 0.00420 0.00000 0.04864
48 4PZ 0.24979 0.04514 0.15552 0.00000 0.14246
49 5PX 0.00000 0.00000 0.00000 0.11993 0.00000
50 5PY 0.02204 -0.13837 0.01397 0.00000 0.02203
51 5PZ 0.05826 0.01021 0.07657 0.00000 0.07620
52 6D 0 0.01031 0.02122 -0.00798 0.00000 -0.00970
53 6D+1 0.00000 0.00000 0.00000 0.01693 0.00000
54 6D-1 -0.02137 0.00342 -0.02988 0.00000 -0.00737
55 6D+2 0.00725 0.01404 -0.00659 0.00000 -0.00507
56 6D-2 0.00000 0.00000 0.00000 0.00771 0.00000
57 5 S 1S 0.00000 0.01076 0.00000 0.00000 0.01996
58 2S 0.00000 -0.04207 0.00000 0.00000 -0.08417
59 3S 0.00000 0.06894 0.00000 0.00000 0.12172
60 4S 0.00000 0.12953 0.00000 0.00000 0.29738
61 5PX 0.00000 0.00000 0.00000 -0.13567 0.00000
62 5PY 0.03385 0.00000 -0.16197 0.00000 0.00000
63 5PZ 0.00000 -0.01130 0.00000 0.00000 -0.20942
64 6PX 0.00000 0.00000 0.00000 0.31082 0.00000
65 6PY -0.07818 0.00000 0.36796 0.00000 0.00000
66 6PZ 0.00000 0.02510 0.00000 0.00000 0.48102
67 7PX 0.00000 0.00000 0.00000 0.22143 0.00000
68 7PY -0.03296 0.00000 0.19146 0.00000 0.00000
69 7PZ 0.00000 0.01938 0.00000 0.00000 0.35758
70 8D 0 0.00000 0.01766 0.00000 0.00000 -0.01762
71 8D+1 0.00000 0.00000 0.00000 -0.03990 0.00000
72 8D-1 0.03420 0.00000 -0.07287 0.00000 0.00000
73 8D+2 0.00000 0.01923 0.00000 0.00000 0.03634
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.20393 -0.16260 -0.14594 0.00000 0.02834
76 2S 0.06625 -0.06486 -0.06120 0.00000 0.02185
77 3PX 0.00000 0.00000 0.00000 0.00843 0.00000
78 3PY -0.01388 0.00920 0.00684 0.00000 -0.00087
79 3PZ -0.00231 0.00059 0.00813 0.00000 -0.00718
80 7 H 1S -0.20393 -0.16260 0.14594 0.00000 0.02834
81 2S -0.06625 -0.06486 0.06120 0.00000 0.02185
82 3PX 0.00000 0.00000 0.00000 0.00843 0.00000
83 3PY -0.01388 -0.00920 0.00684 0.00000 0.00087
84 3PZ 0.00231 0.00059 -0.00813 0.00000 -0.00718
85 8 H 1S 0.18822 0.14454 0.15236 0.00000 -0.10908
86 2S 0.07972 0.06048 0.06852 0.00000 -0.05261
87 3PX 0.00000 0.00000 0.00000 0.00791 0.00000
88 3PY -0.01103 0.00233 -0.00597 0.00000 0.00246
89 3PZ 0.00554 0.01250 0.00507 0.00000 -0.00416
90 9 H 1S -0.18822 0.14454 -0.15236 0.00000 -0.10908
91 2S -0.07972 0.06048 -0.06852 0.00000 -0.05261
92 3PX 0.00000 0.00000 0.00000 0.00791 0.00000
93 3PY -0.01103 -0.00233 -0.00597 0.00000 -0.00246
94 3PZ -0.00554 0.01250 -0.00507 0.00000 -0.00416
21 22 23 24 25
(B1)--O (A2)--O (B1)--V (A1)--V (B2)--V
Eigenvalues -- -0.34390 -0.32521 0.12596 0.19317 0.19480
1 1 C 1S 0.00000 0.00000 0.00000 0.03993 -0.07553
2 2S 0.00000 0.00000 0.00000 -0.05237 0.10396
3 3S 0.00000 0.00000 0.00000 -0.59487 1.26315
4 4PX -0.03379 0.34087 0.31092 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.09388 -0.03140
6 4PZ 0.00000 0.00000 0.00000 -0.03298 0.16729
7 5PX -0.02089 0.30053 0.55878 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.42341 0.22147
9 5PZ 0.00000 0.00000 0.00000 -0.20738 0.41206
10 6D 0 0.00000 0.00000 0.00000 -0.00866 -0.01714
11 6D+1 0.03180 -0.00894 0.00590 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00023 0.00399
13 6D+2 0.00000 0.00000 0.00000 -0.00266 -0.01661
14 6D-2 -0.00470 -0.01321 0.00568 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.03993 0.07553
16 2S 0.00000 0.00000 0.00000 -0.05237 -0.10396
17 3S 0.00000 0.00000 0.00000 -0.59487 -1.26315
18 4PX -0.03379 -0.34087 0.31092 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.09388 -0.03140
20 4PZ 0.00000 0.00000 0.00000 -0.03298 -0.16729
21 5PX -0.02089 -0.30053 0.55878 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.42341 0.22147
23 5PZ 0.00000 0.00000 0.00000 -0.20738 -0.41206
24 6D 0 0.00000 0.00000 0.00000 -0.00866 0.01714
25 6D+1 0.03180 0.00894 0.00590 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00023 0.00399
27 6D+2 0.00000 0.00000 0.00000 -0.00266 0.01661
28 6D-2 0.00470 -0.01321 -0.00568 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.04031 0.01143
30 2S 0.00000 0.00000 0.00000 -0.03152 -0.03188
31 3S 0.00000 0.00000 0.00000 -0.90696 0.12419
32 4PX -0.26011 0.21240 -0.18206 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.07105 -0.05270
34 4PZ 0.00000 0.00000 0.00000 0.10519 -0.06225
35 5PX -0.20743 0.17254 -0.32660 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.25637 -0.21937
37 5PZ 0.00000 0.00000 0.00000 0.30579 -0.10490
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41 6D+2 0.00000 0.00000 0.00000 0.00445 0.00514
42 6D-2 0.01482 0.02105 0.02454 0.00000 0.00000
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44 2S 0.00000 0.00000 0.00000 -0.03152 0.03188
45 3S 0.00000 0.00000 0.00000 -0.90696 -0.12419
46 4PX -0.26011 -0.21240 -0.18206 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.07105 -0.05270
48 4PZ 0.00000 0.00000 0.00000 0.10519 0.06225
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50 5PY 0.00000 0.00000 0.00000 0.25637 -0.21937
51 5PZ 0.00000 0.00000 0.00000 0.30579 0.10490
52 6D 0 0.00000 0.00000 0.00000 -0.00300 -0.00799
53 6D+1 -0.00591 -0.02276 0.02466 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00412 -0.01092
55 6D+2 0.00000 0.00000 0.00000 0.00445 -0.00514
56 6D-2 -0.01482 0.02105 -0.02454 0.00000 0.00000
57 5 S 1S 0.00000 0.00000 0.00000 -0.00148 0.00000
58 2S 0.00000 0.00000 0.00000 0.01274 0.00000
59 3S 0.00000 0.00000 0.00000 0.00046 0.00000
60 4S 0.00000 0.00000 0.00000 -0.14360 0.00000
61 5PX -0.19208 0.00000 0.09965 0.00000 0.00000
62 5PY 0.00000 0.00000 0.00000 0.00000 0.10569
63 5PZ 0.00000 0.00000 0.00000 0.00425 0.00000
64 6PX 0.44712 0.00000 -0.22895 0.00000 0.00000
65 6PY 0.00000 0.00000 0.00000 0.00000 -0.19786
66 6PZ 0.00000 0.00000 0.00000 -0.02228 0.00000
67 7PX 0.44382 0.00000 -0.49393 0.00000 0.00000
68 7PY 0.00000 0.00000 0.00000 0.00000 -1.04709
69 7PZ 0.00000 0.00000 0.00000 0.19709 0.00000
70 8D 0 0.00000 0.00000 0.00000 0.02883 0.00000
71 8D+1 -0.00822 0.00000 -0.07416 0.00000 0.00000
72 8D-1 0.00000 0.00000 0.00000 0.00000 -0.13672
73 8D+2 0.00000 0.00000 0.00000 0.02811 0.00000
74 8D-2 0.00000 0.06157 0.00000 0.00000 0.00000
75 6 H 1S 0.00000 0.00000 0.00000 0.03755 0.01509
76 2S 0.00000 0.00000 0.00000 1.00563 -0.92404
77 3PX -0.00130 0.01314 0.01715 0.00000 0.00000
78 3PY 0.00000 0.00000 0.00000 -0.00855 0.01655
79 3PZ 0.00000 0.00000 0.00000 -0.00297 0.00467
80 7 H 1S 0.00000 0.00000 0.00000 0.03755 -0.01509
81 2S 0.00000 0.00000 0.00000 1.00563 0.92404
82 3PX -0.00130 -0.01314 0.01715 0.00000 0.00000
83 3PY 0.00000 0.00000 0.00000 0.00855 0.01655
84 3PZ 0.00000 0.00000 0.00000 -0.00297 -0.00467
85 8 H 1S 0.00000 0.00000 0.00000 0.02299 0.05063
86 2S 0.00000 0.00000 0.00000 1.05022 0.12351
87 3PX -0.01010 0.00836 -0.01005 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.00682 -0.00159
89 3PZ 0.00000 0.00000 0.00000 0.01209 -0.00397
90 9 H 1S 0.00000 0.00000 0.00000 0.02299 -0.05063
91 2S 0.00000 0.00000 0.00000 1.05022 -0.12351
92 3PX -0.01010 -0.00836 -0.01005 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00682 -0.00159
94 3PZ 0.00000 0.00000 0.00000 0.01209 0.00397
26 27 28 29 30
(A2)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.22138 0.23243 0.23431 0.26415 0.28625
1 1 C 1S 0.00000 -0.00306 0.05572 -0.00341 0.03830
2 2S 0.00000 0.02692 -0.08979 0.02165 -0.03891
3 3S 0.00000 -0.47091 -0.76406 -0.45612 -0.61074
4 4PX -0.17457 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.17252 -0.04672 0.15536 0.16012
6 4PZ 0.00000 0.03545 -0.06031 -0.07204 -0.14480
7 5PX -0.51106 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.56931 -0.71693 1.20141 1.04305
9 5PZ 0.00000 -0.03931 -0.25239 0.17188 -0.91005
10 6D 0 0.00000 -0.00419 0.00075 -0.00365 -0.01535
11 6D+1 -0.04044 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.00661 -0.01109 -0.01475 -0.00070
13 6D+2 0.00000 0.00433 0.00478 0.00334 0.00796
14 6D-2 0.00053 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00306 0.05572 0.00341 0.03830
16 2S 0.00000 -0.02692 -0.08979 -0.02165 -0.03891
17 3S 0.00000 0.47091 -0.76406 0.45612 -0.61074
18 4PX 0.17457 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.17252 0.04672 0.15536 -0.16012
20 4PZ 0.00000 -0.03545 -0.06031 0.07204 -0.14480
21 5PX 0.51106 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.56931 0.71693 1.20141 -1.04305
23 5PZ 0.00000 0.03931 -0.25239 -0.17188 -0.91005
24 6D 0 0.00000 0.00419 0.00075 0.00365 -0.01535
25 6D+1 0.04044 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00661 0.01109 -0.01475 0.00070
27 6D+2 0.00000 -0.00433 0.00478 -0.00334 0.00796
28 6D-2 0.00053 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.04051 -0.03239 0.04465 0.01312
30 2S 0.00000 -0.05654 0.04244 -0.11003 -0.00565
31 3S 0.00000 -0.72089 0.64853 0.19098 -0.57915
32 4PX 0.32317 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.08495 0.06055 0.02759 -0.07198
34 4PZ 0.00000 0.07875 -0.08499 0.08259 -0.03388
35 5PX 0.81809 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.40178 0.49621 -0.53102 -0.43638
37 5PZ 0.00000 0.72665 -0.53915 1.31238 0.10291
38 6D 0 0.00000 0.00199 -0.00215 -0.00888 -0.01731
39 6D+1 -0.00586 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00399 -0.00934 0.01621 0.01885
41 6D+2 0.00000 0.00506 -0.00583 -0.02105 -0.00158
42 6D-2 0.01830 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.04051 -0.03239 -0.04465 0.01312
44 2S 0.00000 0.05654 0.04244 0.11003 -0.00565
45 3S 0.00000 0.72089 0.64853 -0.19098 -0.57915
46 4PX -0.32317 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 -0.08495 -0.06055 0.02759 0.07198
48 4PZ 0.00000 -0.07875 -0.08499 -0.08259 -0.03388
49 5PX -0.81809 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.40178 -0.49621 -0.53102 0.43638
51 5PZ 0.00000 -0.72665 -0.53915 -1.31238 0.10291
52 6D 0 0.00000 -0.00199 -0.00215 0.00888 -0.01731
53 6D+1 0.00586 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00399 0.00934 0.01621 -0.01885
55 6D+2 0.00000 -0.00506 -0.00583 0.02105 -0.00158
56 6D-2 0.01830 0.00000 0.00000 0.00000 0.00000
57 5 S 1S 0.00000 0.00000 0.01014 0.00000 0.03038
58 2S 0.00000 0.00000 -0.03720 0.00000 -0.22680
59 3S 0.00000 0.00000 0.07371 0.00000 0.04644
60 4S 0.00000 0.00000 -0.02025 0.00000 2.42692
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.04850 0.00000 -0.06197 0.00000
63 5PZ 0.00000 0.00000 0.05371 0.00000 0.05255
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 -0.09849 0.00000 0.15192 0.00000
66 6PZ 0.00000 0.00000 -0.11914 0.00000 -0.08304
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 -0.39855 0.00000 0.65058 0.00000
69 7PZ 0.00000 0.00000 -0.11778 0.00000 -1.56557
70 8D 0 0.00000 0.00000 -0.01125 0.00000 0.00186
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 -0.07667 0.00000 0.05779 0.00000
73 8D+2 0.00000 0.00000 0.03988 0.00000 0.09071
74 8D-2 -0.11173 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.00000 -0.00175 0.03386 -0.04647 0.06647
76 2S 0.00000 0.96794 1.32896 -1.33923 -0.50332
77 3PX -0.01097 0.00000 0.00000 0.00000 0.00000
78 3PY 0.00000 -0.01424 -0.01203 0.00717 0.00723
79 3PZ 0.00000 -0.00461 -0.00961 -0.00622 -0.01079
80 7 H 1S 0.00000 0.00175 0.03386 0.04647 0.06647
81 2S 0.00000 -0.96794 1.32896 1.33923 -0.50332
82 3PX 0.01097 0.00000 0.00000 0.00000 0.00000
83 3PY 0.00000 -0.01424 0.01203 0.00717 -0.00723
84 3PZ 0.00000 0.00461 -0.00961 0.00622 -0.01079
85 8 H 1S 0.00000 0.02609 -0.00651 -0.00643 -0.07116
86 2S 0.00000 1.40440 -1.21215 1.47175 0.33826
87 3PX 0.02013 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.01179 0.01193 -0.00086 -0.00335
89 3PZ 0.00000 0.01191 -0.01144 0.01048 0.01124
90 9 H 1S 0.00000 -0.02609 -0.00651 0.00643 -0.07116
91 2S 0.00000 -1.40440 -1.21215 -1.47175 0.33826
92 3PX -0.02013 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.01179 -0.01193 -0.00086 0.00335
94 3PZ 0.00000 -0.01191 -0.01144 -0.01048 0.01124
31 32 33 34 35
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.40921 0.44198 0.54379 0.59160 0.60429
1 1 C 1S -0.06853 0.02076 -0.02125 -0.03903 -0.02707
2 2S 0.02335 0.05603 -0.00324 -0.00468 -0.04893
3 3S 2.56452 -1.28195 0.20066 3.12120 0.11954
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.04708 0.00926 -0.02375 -0.00872 -0.01235
6 4PZ -0.11266 -0.09337 -0.13079 -0.14422 0.29451
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -1.23310 1.15423 -0.00860 -0.63784 -0.05631
9 5PZ -1.30960 0.83524 0.01621 -3.04612 -0.49649
10 6D 0 -0.00625 -0.03297 0.08794 0.01411 -0.02229
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00119 0.02703 -0.03470 0.01312 -0.06635
13 6D+2 -0.05001 0.00202 0.14449 -0.04086 0.05051
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.06853 -0.02076 -0.02125 0.03903 -0.02707
16 2S 0.02335 -0.05603 -0.00324 0.00468 -0.04893
17 3S 2.56452 1.28195 0.20066 -3.12120 0.11954
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.04708 0.00926 0.02375 -0.00872 0.01235
20 4PZ -0.11266 0.09337 -0.13079 0.14422 0.29451
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 1.23310 1.15423 0.00860 -0.63784 0.05631
23 5PZ -1.30960 -0.83524 0.01621 3.04612 -0.49649
24 6D 0 -0.00625 0.03297 0.08794 -0.01411 -0.02229
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00119 0.02703 0.03470 0.01312 0.06635
27 6D+2 -0.05001 -0.00202 0.14449 0.04086 0.05051
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.05291 -0.09290 -0.00151 0.03206 -0.00462
30 2S -0.03845 0.01454 -0.06416 0.03522 -0.14717
31 3S -2.07338 4.29385 -0.21051 -2.01640 0.01518
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.03795 -0.12292 0.11399 -0.18147 -0.20006
34 4PZ -0.11807 0.08884 0.03925 -0.09568 -0.25826
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.54254 -2.68630 -0.24844 -2.17893 0.30364
37 5PZ -1.55966 1.40180 -0.36947 -3.10761 0.29707
38 6D 0 -0.00304 0.02689 -0.04555 -0.01801 -0.05143
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00279 0.01107 0.10208 -0.02278 0.05986
41 6D+2 0.01609 -0.04864 0.05472 0.01484 0.01040
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.05291 0.09290 -0.00151 -0.03206 -0.00462
44 2S -0.03845 -0.01454 -0.06416 -0.03522 -0.14717
45 3S -2.07338 -4.29385 -0.21051 2.01640 0.01518
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.03795 -0.12292 -0.11399 -0.18147 0.20006
48 4PZ -0.11807 -0.08884 0.03925 0.09568 -0.25826
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.54254 -2.68630 0.24844 -2.17893 -0.30364
51 5PZ -1.55966 -1.40180 -0.36947 3.10761 0.29707
52 6D 0 -0.00304 -0.02689 -0.04555 0.01801 -0.05143
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00279 0.01107 -0.10208 -0.02278 -0.05986
55 6D+2 0.01609 0.04864 0.05472 -0.01484 0.01040
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 S 1S -0.00255 0.00000 -0.01078 0.00000 -0.01708
58 2S 0.08259 0.00000 -0.02448 0.00000 0.02615
59 3S 0.09365 0.00000 -0.18671 0.00000 -0.18958
60 4S -0.97381 0.00000 0.13819 0.00000 0.20738
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.06348 0.00000 -0.10960 0.00000
63 5PZ 0.01340 0.00000 -0.02680 0.00000 0.06137
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 -0.23249 0.00000 0.34084 0.00000
66 6PZ -0.09090 0.00000 0.14966 0.00000 -0.31370
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 0.35056 0.00000 1.12185 0.00000
69 7PZ 1.12333 0.00000 -0.32388 0.00000 0.62738
70 8D 0 0.13806 0.00000 -0.31038 0.00000 0.10046
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.09627 0.00000 0.02238 0.00000
73 8D+2 0.08099 0.00000 -0.06352 0.00000 -0.12310
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.07425 0.11345 -0.36639 0.09970 -0.26126
76 2S 0.53983 -0.62019 0.41842 0.42446 0.16076
77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 3PY 0.01903 0.00079 -0.06921 0.03197 -0.04802
79 3PZ 0.00078 0.03008 -0.01785 -0.02058 -0.03238
80 7 H 1S 0.07425 -0.11345 -0.36639 -0.09970 -0.26126
81 2S 0.53983 0.62019 0.41842 -0.42446 0.16076
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY -0.01903 0.00079 0.06921 0.03197 0.04802
84 3PZ 0.00078 -0.03008 -0.01785 0.02058 -0.03238
85 8 H 1S -0.02262 0.03106 -0.35709 0.06019 -0.19246
86 2S -0.54468 1.16818 0.15606 -0.47732 0.15473
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.01894 -0.00198 -0.04797 -0.00229 0.00079
89 3PZ -0.00560 -0.02070 0.04059 -0.00952 0.05213
90 9 H 1S -0.02262 -0.03106 -0.35709 -0.06019 -0.19246
91 2S -0.54468 -1.16818 0.15606 0.47732 0.15473
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.01894 -0.00198 0.04797 -0.00229 -0.00079
94 3PZ -0.00560 0.02070 0.04059 0.00952 0.05213
36 37 38 39 40
(A1)--V (B1)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.64723 0.67404 0.69110 0.69637 0.69957
1 1 C 1S 0.00121 0.00000 -0.03461 0.00000 -0.05598
2 2S 0.33539 0.00000 -0.00512 0.00000 -0.11577
3 3S -0.31822 0.00000 -0.23433 0.00000 0.47467
4 4PX 0.00000 0.29205 0.00000 0.25495 0.00000
5 4PY -0.25944 0.00000 -0.09826 0.00000 0.12394
6 4PZ 0.14172 0.00000 0.18070 0.00000 0.11845
7 5PX 0.00000 -0.20429 0.00000 -0.18348 0.00000
8 5PY 0.42394 0.00000 0.27025 0.00000 -0.21585
9 5PZ -0.46858 0.00000 -0.66817 0.00000 -1.00002
10 6D 0 0.08147 0.00000 -0.04012 0.00000 -0.05784
11 6D+1 0.00000 0.01900 0.00000 -0.08981 0.00000
12 6D-1 0.01265 0.00000 0.08310 0.00000 0.00697
13 6D+2 -0.04054 0.00000 0.14348 0.00000 0.13919
14 6D-2 0.00000 -0.10928 0.00000 0.04384 0.00000
15 2 C 1S 0.00121 0.00000 -0.03461 0.00000 0.05598
16 2S 0.33539 0.00000 -0.00512 0.00000 0.11577
17 3S -0.31822 0.00000 -0.23433 0.00000 -0.47467
18 4PX 0.00000 0.29205 0.00000 0.25495 0.00000
19 4PY 0.25944 0.00000 0.09826 0.00000 0.12394
20 4PZ 0.14172 0.00000 0.18070 0.00000 -0.11845
21 5PX 0.00000 -0.20429 0.00000 -0.18348 0.00000
22 5PY -0.42394 0.00000 -0.27025 0.00000 -0.21585
23 5PZ -0.46858 0.00000 -0.66817 0.00000 1.00002
24 6D 0 0.08147 0.00000 -0.04012 0.00000 0.05784
25 6D+1 0.00000 0.01900 0.00000 -0.08981 0.00000
26 6D-1 -0.01265 0.00000 -0.08310 0.00000 0.00697
27 6D+2 -0.04054 0.00000 0.14348 0.00000 -0.13919
28 6D-2 0.00000 0.10928 0.00000 -0.04384 0.00000
29 3 C 1S -0.00271 0.00000 0.02453 0.00000 -0.01627
30 2S 0.13850 0.00000 -0.22073 0.00000 -0.14858
31 3S -0.30853 0.00000 -0.18726 0.00000 -0.03318
32 4PX 0.00000 0.24653 0.00000 0.50698 0.00000
33 4PY -0.00895 0.00000 -0.04930 0.00000 -0.19228
34 4PZ 0.07636 0.00000 -0.11042 0.00000 -0.26025
35 5PX 0.00000 -0.15984 0.00000 -0.46892 0.00000
36 5PY -0.17175 0.00000 -0.12718 0.00000 -0.66315
37 5PZ -0.21650 0.00000 -0.16346 0.00000 -0.24227
38 6D 0 0.02254 0.00000 0.03742 0.00000 -0.01355
39 6D+1 0.00000 0.04380 0.00000 0.05431 0.00000
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41 6D+2 -0.01911 0.00000 0.03734 0.00000 0.05503
42 6D-2 0.00000 -0.02779 0.00000 -0.04350 0.00000
43 4 C 1S -0.00271 0.00000 0.02453 0.00000 0.01627
44 2S 0.13850 0.00000 -0.22073 0.00000 0.14858
45 3S -0.30853 0.00000 -0.18726 0.00000 0.03318
46 4PX 0.00000 0.24653 0.00000 0.50698 0.00000
47 4PY 0.00895 0.00000 0.04930 0.00000 -0.19228
48 4PZ 0.07636 0.00000 -0.11042 0.00000 0.26025
49 5PX 0.00000 -0.15984 0.00000 -0.46892 0.00000
50 5PY 0.17175 0.00000 0.12718 0.00000 -0.66315
51 5PZ -0.21650 0.00000 -0.16346 0.00000 0.24227
52 6D 0 0.02254 0.00000 0.03742 0.00000 0.01355
53 6D+1 0.00000 0.04380 0.00000 0.05431 0.00000
54 6D-1 0.02891 0.00000 0.07117 0.00000 0.01382
55 6D+2 -0.01911 0.00000 0.03734 0.00000 -0.05503
56 6D-2 0.00000 0.02779 0.00000 0.04350 0.00000
57 5 S 1S 0.04910 0.00000 -0.03139 0.00000 0.00000
58 2S 0.08447 0.00000 -0.11972 0.00000 0.00000
59 3S 0.81531 0.00000 -0.60896 0.00000 0.00000
60 4S -0.04923 0.00000 1.61492 0.00000 0.00000
61 5PX 0.00000 -0.22151 0.00000 0.10548 0.00000
62 5PY 0.00000 0.00000 0.00000 0.00000 0.18542
63 5PZ -0.09720 0.00000 -0.25655 0.00000 0.00000
64 6PX 0.00000 0.89555 0.00000 -0.44812 0.00000
65 6PY 0.00000 0.00000 0.00000 0.00000 -0.73862
66 6PZ 0.29811 0.00000 0.97765 0.00000 0.00000
67 7PX 0.00000 -0.80668 0.00000 0.63235 0.00000
68 7PY 0.00000 0.00000 0.00000 0.00000 1.21972
69 7PZ -0.53108 0.00000 -1.37683 0.00000 0.00000
70 8D 0 0.17364 0.00000 0.06341 0.00000 0.00000
71 8D+1 0.00000 -0.30041 0.00000 0.35339 0.00000
72 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02668
73 8D+2 -0.51842 0.00000 0.03956 0.00000 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S -0.03555 0.00000 -0.09620 0.00000 -0.37909
76 2S 0.09664 0.00000 0.13275 0.00000 0.34092
77 3PX 0.00000 -0.00100 0.00000 0.02386 0.00000
78 3PY 0.01690 0.00000 -0.04057 0.00000 -0.09774
79 3PZ 0.00565 0.00000 -0.00368 0.00000 -0.01094
80 7 H 1S -0.03555 0.00000 -0.09620 0.00000 0.37909
81 2S 0.09664 0.00000 0.13275 0.00000 -0.34092
82 3PX 0.00000 -0.00100 0.00000 0.02386 0.00000
83 3PY -0.01690 0.00000 0.04057 0.00000 -0.09774
84 3PZ 0.00565 0.00000 -0.00368 0.00000 0.01094
85 8 H 1S -0.06768 0.00000 0.21128 0.00000 -0.14551
86 2S -0.05400 0.00000 -0.35371 0.00000 0.11313
87 3PX 0.00000 0.00929 0.00000 0.00792 0.00000
88 3PY 0.01097 0.00000 0.02316 0.00000 -0.04128
89 3PZ -0.00523 0.00000 -0.03663 0.00000 0.01368
90 9 H 1S -0.06768 0.00000 0.21128 0.00000 0.14551
91 2S -0.05400 0.00000 -0.35371 0.00000 -0.11313
92 3PX 0.00000 0.00929 0.00000 0.00792 0.00000
93 3PY -0.01097 0.00000 -0.02316 0.00000 -0.04128
94 3PZ -0.00523 0.00000 -0.03663 0.00000 -0.01368
41 42 43 44 45
(A2)--V (B2)--V (A1)--V (B1)--V (A2)--V
Eigenvalues -- 0.72271 0.72441 0.73984 0.80297 0.80588
1 1 C 1S 0.00000 0.04142 0.04551 0.00000 0.00000
2 2S 0.00000 -0.23166 -0.22445 0.00000 0.00000
3 3S 0.00000 -0.83861 -0.41522 0.00000 0.00000
4 4PX -0.61460 0.00000 0.00000 -0.56673 -0.20544
5 4PY 0.00000 0.01659 -0.00953 0.00000 0.00000
6 4PZ 0.00000 0.25334 0.23693 0.00000 0.00000
7 5PX 0.62228 0.00000 0.00000 0.79272 0.17615
8 5PY 0.00000 0.65015 0.41082 0.00000 0.00000
9 5PZ 0.00000 0.28866 0.10725 0.00000 0.00000
10 6D 0 0.00000 0.03160 0.01214 0.00000 0.00000
11 6D+1 0.05528 0.00000 0.00000 -0.02046 0.05868
12 6D-1 0.00000 -0.01220 0.03459 0.00000 0.00000
13 6D+2 0.00000 -0.02515 -0.02044 0.00000 0.00000
14 6D-2 0.06367 0.00000 0.00000 -0.08890 -0.11090
15 2 C 1S 0.00000 -0.04142 0.04551 0.00000 0.00000
16 2S 0.00000 0.23166 -0.22445 0.00000 0.00000
17 3S 0.00000 0.83861 -0.41522 0.00000 0.00000
18 4PX 0.61460 0.00000 0.00000 -0.56673 0.20544
19 4PY 0.00000 0.01659 0.00953 0.00000 0.00000
20 4PZ 0.00000 -0.25334 0.23693 0.00000 0.00000
21 5PX -0.62228 0.00000 0.00000 0.79272 -0.17615
22 5PY 0.00000 0.65015 -0.41082 0.00000 0.00000
23 5PZ 0.00000 -0.28866 0.10725 0.00000 0.00000
24 6D 0 0.00000 -0.03160 0.01214 0.00000 0.00000
25 6D+1 -0.05528 0.00000 0.00000 -0.02046 -0.05868
26 6D-1 0.00000 -0.01220 -0.03459 0.00000 0.00000
27 6D+2 0.00000 0.02515 -0.02044 0.00000 0.00000
28 6D-2 0.06367 0.00000 0.00000 0.08890 -0.11090
29 3 C 1S 0.00000 -0.10146 -0.05451 0.00000 0.00000
30 2S 0.00000 0.14680 -0.33434 0.00000 0.00000
31 3S 0.00000 1.56626 0.59325 0.00000 0.00000
32 4PX -0.28781 0.00000 0.00000 0.37379 0.48192
33 4PY 0.00000 -0.18030 0.41855 0.00000 0.00000
34 4PZ 0.00000 -0.16293 -0.02364 0.00000 0.00000
35 5PX 0.39774 0.00000 0.00000 -0.57584 -0.66626
36 5PY 0.00000 -0.55642 -0.46010 0.00000 0.00000
37 5PZ 0.00000 1.44348 0.54020 0.00000 0.00000
38 6D 0 0.00000 -0.05417 -0.10295 0.00000 0.00000
39 6D+1 -0.09579 0.00000 0.00000 -0.00814 -0.02844
40 6D-1 0.00000 0.01998 0.00202 0.00000 0.00000
41 6D+2 0.00000 0.12602 0.14707 0.00000 0.00000
42 6D-2 -0.03666 0.00000 0.00000 -0.12723 0.01871
43 4 C 1S 0.00000 0.10146 -0.05451 0.00000 0.00000
44 2S 0.00000 -0.14680 -0.33434 0.00000 0.00000
45 3S 0.00000 -1.56626 0.59325 0.00000 0.00000
46 4PX 0.28781 0.00000 0.00000 0.37379 -0.48192
47 4PY 0.00000 -0.18030 -0.41855 0.00000 0.00000
48 4PZ 0.00000 0.16293 -0.02364 0.00000 0.00000
49 5PX -0.39774 0.00000 0.00000 -0.57584 0.66626
50 5PY 0.00000 -0.55642 0.46010 0.00000 0.00000
51 5PZ 0.00000 -1.44348 0.54020 0.00000 0.00000
52 6D 0 0.00000 0.05417 -0.10295 0.00000 0.00000
53 6D+1 0.09579 0.00000 0.00000 -0.00814 0.02844
54 6D-1 0.00000 0.01998 -0.00202 0.00000 0.00000
55 6D+2 0.00000 -0.12602 0.14707 0.00000 0.00000
56 6D-2 -0.03666 0.00000 0.00000 0.12723 0.01871
57 5 S 1S 0.00000 0.00000 0.00727 0.00000 0.00000
58 2S 0.00000 0.00000 0.01870 0.00000 0.00000
59 3S 0.00000 0.00000 0.13125 0.00000 0.00000
60 4S 0.00000 0.00000 0.10807 0.00000 0.00000
61 5PX 0.00000 0.00000 0.00000 0.01470 0.00000
62 5PY 0.00000 -0.12931 0.00000 0.00000 0.00000
63 5PZ 0.00000 0.00000 -0.01672 0.00000 0.00000
64 6PX 0.00000 0.00000 0.00000 -0.05106 0.00000
65 6PY 0.00000 0.54552 0.00000 0.00000 0.00000
66 6PZ 0.00000 0.00000 0.03790 0.00000 0.00000
67 7PX 0.00000 0.00000 0.00000 -0.29274 0.00000
68 7PY 0.00000 -0.47859 0.00000 0.00000 0.00000
69 7PZ 0.00000 0.00000 -0.08339 0.00000 0.00000
70 8D 0 0.00000 0.00000 0.16966 0.00000 0.00000
71 8D+1 0.00000 0.00000 0.00000 -0.33104 0.00000
72 8D-1 0.00000 -0.05602 0.00000 0.00000 0.00000
73 8D+2 0.00000 0.00000 -0.00780 0.00000 0.00000
74 8D-2 0.10589 0.00000 0.00000 0.00000 0.69426
75 6 H 1S 0.00000 0.09819 0.26963 0.00000 0.00000
76 2S 0.00000 -0.37892 -0.40609 0.00000 0.00000
77 3PX -0.01254 0.00000 0.00000 -0.02830 -0.05214
78 3PY 0.00000 0.03332 0.03805 0.00000 0.00000
79 3PZ 0.00000 -0.01172 0.04822 0.00000 0.00000
80 7 H 1S 0.00000 -0.09819 0.26963 0.00000 0.00000
81 2S 0.00000 0.37892 -0.40609 0.00000 0.00000
82 3PX 0.01254 0.00000 0.00000 -0.02830 0.05214
83 3PY 0.00000 0.03332 -0.03805 0.00000 0.00000
84 3PZ 0.00000 0.01172 0.04822 0.00000 0.00000
85 8 H 1S 0.00000 -0.41784 -0.27499 0.00000 0.00000
86 2S 0.00000 0.95212 0.43792 0.00000 0.00000
87 3PX 0.01309 0.00000 0.00000 -0.01174 0.02664
88 3PY 0.00000 -0.07228 -0.03763 0.00000 0.00000
89 3PZ 0.00000 0.08391 0.09079 0.00000 0.00000
90 9 H 1S 0.00000 0.41784 -0.27499 0.00000 0.00000
91 2S 0.00000 -0.95212 0.43792 0.00000 0.00000
92 3PX -0.01309 0.00000 0.00000 -0.01174 -0.02664
93 3PY 0.00000 -0.07228 0.03763 0.00000 0.00000
94 3PZ 0.00000 -0.08391 0.09079 0.00000 0.00000
46 47 48 49 50
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 0.81791 0.84295 0.86720 0.87715 0.92459
1 1 C 1S 0.03313 0.00000 0.00000 -0.00203 -0.01371
2 2S 0.04211 0.00000 0.00000 0.08717 -0.30659
3 3S -0.55759 0.00000 0.00000 -1.57429 1.23149
4 4PX 0.00000 0.25990 0.32436 0.00000 0.00000
5 4PY -0.42851 0.00000 0.00000 -0.27816 0.21406
6 4PZ 0.15663 0.00000 0.00000 -0.30556 -0.10585
7 5PX 0.00000 -0.69521 -0.82782 0.00000 0.00000
8 5PY 1.31352 0.00000 0.00000 1.46202 -1.44550
9 5PZ -0.54598 0.00000 0.00000 1.38661 1.04090
10 6D 0 -0.13049 0.00000 0.00000 -0.16259 -0.01833
11 6D+1 0.00000 0.03880 0.14537 0.00000 0.00000
12 6D-1 0.12234 0.00000 0.00000 -0.06014 0.04827
13 6D+2 -0.10383 0.00000 0.00000 -0.00665 0.01852
14 6D-2 0.00000 -0.15069 -0.05702 0.00000 0.00000
15 2 C 1S -0.03313 0.00000 0.00000 -0.00203 0.01371
16 2S -0.04211 0.00000 0.00000 0.08717 0.30659
17 3S 0.55759 0.00000 0.00000 -1.57429 -1.23149
18 4PX 0.00000 0.25990 -0.32436 0.00000 0.00000
19 4PY -0.42851 0.00000 0.00000 0.27816 0.21406
20 4PZ -0.15663 0.00000 0.00000 -0.30556 0.10585
21 5PX 0.00000 -0.69521 0.82782 0.00000 0.00000
22 5PY 1.31352 0.00000 0.00000 -1.46202 -1.44550
23 5PZ 0.54598 0.00000 0.00000 1.38661 -1.04090
24 6D 0 0.13049 0.00000 0.00000 -0.16259 0.01833
25 6D+1 0.00000 0.03880 -0.14537 0.00000 0.00000
26 6D-1 0.12234 0.00000 0.00000 0.06014 0.04827
27 6D+2 0.10383 0.00000 0.00000 -0.00665 -0.01852
28 6D-2 0.00000 0.15069 -0.05702 0.00000 0.00000
29 3 C 1S 0.00557 0.00000 0.00000 -0.00462 0.00111
30 2S 0.04436 0.00000 0.00000 0.13149 -0.10559
31 3S -0.68266 0.00000 0.00000 1.03534 -1.82374
32 4PX 0.00000 -0.08716 -0.48088 0.00000 0.00000
33 4PY -0.22902 0.00000 0.00000 0.06041 -0.50319
34 4PZ 0.07773 0.00000 0.00000 -0.41935 0.29860
35 5PX 0.00000 0.21973 1.19284 0.00000 0.00000
36 5PY 0.97894 0.00000 0.00000 -0.14749 3.10007
37 5PZ -0.11294 0.00000 0.00000 1.76503 -1.36972
38 6D 0 0.09828 0.00000 0.00000 0.11434 0.08317
39 6D+1 0.00000 0.07133 0.01824 0.00000 0.00000
40 6D-1 -0.05922 0.00000 0.00000 0.22452 -0.02765
41 6D+2 0.09308 0.00000 0.00000 -0.02616 0.16845
42 6D-2 0.00000 -0.05749 -0.03480 0.00000 0.00000
43 4 C 1S -0.00557 0.00000 0.00000 -0.00462 -0.00111
44 2S -0.04436 0.00000 0.00000 0.13149 0.10559
45 3S 0.68266 0.00000 0.00000 1.03534 1.82374
46 4PX 0.00000 -0.08716 0.48088 0.00000 0.00000
47 4PY -0.22902 0.00000 0.00000 -0.06041 -0.50319
48 4PZ -0.07773 0.00000 0.00000 -0.41935 -0.29860
49 5PX 0.00000 0.21973 -1.19284 0.00000 0.00000
50 5PY 0.97894 0.00000 0.00000 0.14749 3.10007
51 5PZ 0.11294 0.00000 0.00000 1.76503 1.36972
52 6D 0 -0.09828 0.00000 0.00000 0.11434 -0.08317
53 6D+1 0.00000 0.07133 -0.01824 0.00000 0.00000
54 6D-1 -0.05922 0.00000 0.00000 -0.22452 -0.02765
55 6D+2 -0.09308 0.00000 0.00000 -0.02616 -0.16845
56 6D-2 0.00000 0.05749 -0.03480 0.00000 0.00000
57 5 S 1S 0.00000 0.00000 0.00000 -0.00345 0.00000
58 2S 0.00000 0.00000 0.00000 -0.00917 0.00000
59 3S 0.00000 0.00000 0.00000 -0.05903 0.00000
60 4S 0.00000 0.00000 0.00000 0.43199 0.00000
61 5PX 0.00000 0.18409 0.00000 0.00000 0.00000
62 5PY 0.11845 0.00000 0.00000 0.00000 -0.07517
63 5PZ 0.00000 0.00000 0.00000 -0.05009 0.00000
64 6PX 0.00000 -0.75864 0.00000 0.00000 0.00000
65 6PY -0.45720 0.00000 0.00000 0.00000 0.26488
66 6PZ 0.00000 0.00000 0.00000 0.17108 0.00000
67 7PX 0.00000 1.04619 0.00000 0.00000 0.00000
68 7PY 1.60175 0.00000 0.00000 0.00000 -1.61627
69 7PZ 0.00000 0.00000 0.00000 -0.64710 0.00000
70 8D 0 0.00000 0.00000 0.00000 0.31223 0.00000
71 8D+1 0.00000 -0.62204 0.00000 0.00000 0.00000
72 8D-1 -0.22701 0.00000 0.00000 0.00000 0.38808
73 8D+2 0.00000 0.00000 0.00000 0.06809 0.00000
74 8D-2 0.00000 0.00000 0.55681 0.00000 0.00000
75 6 H 1S 0.23624 0.00000 0.00000 0.00287 -0.05479
76 2S -1.13542 0.00000 0.00000 -0.92924 0.42155
77 3PX 0.00000 -0.04974 -0.04144 0.00000 0.00000
78 3PY 0.13229 0.00000 0.00000 0.06333 -0.01579
79 3PZ 0.04459 0.00000 0.00000 0.03175 -0.01545
80 7 H 1S -0.23624 0.00000 0.00000 0.00287 0.05479
81 2S 1.13542 0.00000 0.00000 -0.92924 -0.42155
82 3PX 0.00000 -0.04974 0.04144 0.00000 0.00000
83 3PY 0.13229 0.00000 0.00000 -0.06333 -0.01579
84 3PZ -0.04459 0.00000 0.00000 0.03175 0.01545
85 8 H 1S 0.05932 0.00000 0.00000 -0.05630 -0.01834
86 2S -0.55153 0.00000 0.00000 1.13957 -1.52690
87 3PX 0.00000 -0.01553 0.02504 0.00000 0.00000
88 3PY 0.04524 0.00000 0.00000 -0.06536 0.05452
89 3PZ -0.02821 0.00000 0.00000 0.09123 -0.11488
90 9 H 1S -0.05932 0.00000 0.00000 -0.05630 0.01834
91 2S 0.55153 0.00000 0.00000 1.13957 1.52690
92 3PX 0.00000 -0.01553 -0.02504 0.00000 0.00000
93 3PY 0.04524 0.00000 0.00000 0.06536 0.05452
94 3PZ 0.02821 0.00000 0.00000 0.09123 0.11488
51 52 53 54 55
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.93726 0.98008 0.98858 1.08142 1.10939
1 1 C 1S 0.01120 -0.01805 -0.00391 -0.00816 -0.00231
2 2S -0.32530 -0.47147 -0.44177 -0.76570 0.35611
3 3S 0.74399 -0.24323 0.34921 3.51632 -0.90115
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.50757 -0.27165 0.10700 -0.14880 -0.06906
6 4PZ 0.03911 -0.44704 -0.34175 0.14673 0.10040
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 1.59065 1.47159 0.08022 0.52742 -0.49360
9 5PZ -0.51172 2.22989 1.27914 -1.50506 0.96106
10 6D 0 -0.04358 -0.17064 -0.14186 0.06598 -0.04670
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.11923 -0.12537 -0.06306 0.08393 0.01986
13 6D+2 -0.11702 0.02518 -0.03922 0.05572 -0.05220
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01120 0.01805 -0.00391 0.00816 -0.00231
16 2S -0.32530 0.47147 -0.44177 0.76570 0.35611
17 3S 0.74399 0.24323 0.34921 -3.51632 -0.90115
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.50757 -0.27165 -0.10700 -0.14880 0.06906
20 4PZ 0.03911 0.44704 -0.34175 -0.14673 0.10040
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -1.59065 1.47159 -0.08022 0.52742 0.49360
23 5PZ -0.51172 -2.22989 1.27914 1.50506 0.96106
24 6D 0 -0.04358 0.17064 -0.14186 -0.06598 -0.04670
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.11923 -0.12537 0.06306 0.08393 -0.01986
27 6D+2 -0.11702 -0.02518 -0.03922 -0.05572 -0.05220
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00098 0.01642 0.00087 -0.01349 -0.01544
30 2S -0.10646 -0.20058 -0.82415 -0.51615 -0.16484
31 3S 0.19177 2.11900 2.33436 1.60850 2.03860
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.05368 -0.03777 -0.16132 0.29835 -0.18532
34 4PZ 0.14789 -0.35915 0.07904 0.33753 0.25365
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.16417 0.13126 0.70953 -2.75442 1.41006
37 5PZ -0.41935 2.18297 0.05551 -2.65120 -0.60953
38 6D 0 0.05097 0.10449 0.07020 -0.23580 0.01592
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.09767 0.05224 -0.03415 -0.06864 0.04861
41 6D+2 -0.02606 -0.02897 0.04328 -0.08385 -0.04918
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00098 -0.01642 0.00087 0.01349 -0.01544
44 2S -0.10646 0.20058 -0.82415 0.51615 -0.16484
45 3S 0.19177 -2.11900 2.33436 -1.60850 2.03860
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.05368 -0.03777 0.16132 0.29835 0.18532
48 4PZ 0.14789 0.35915 0.07904 -0.33753 0.25365
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.16417 0.13126 -0.70953 -2.75442 -1.41006
51 5PZ -0.41935 -2.18297 0.05551 2.65120 -0.60953
52 6D 0 0.05097 -0.10449 0.07020 0.23580 0.01592
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.09767 0.05224 0.03415 -0.06864 -0.04861
55 6D+2 -0.02606 0.02897 0.04328 0.08385 -0.04918
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 S 1S -0.05634 0.00000 0.03775 0.00000 0.00670
58 2S -0.21647 0.00000 0.13288 0.00000 0.04370
59 3S -1.11180 0.00000 0.72325 0.00000 0.16219
60 4S 2.90942 0.00000 -1.90836 0.00000 -0.86495
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 -0.06296 0.00000 0.01401 0.00000
63 5PZ 0.04042 0.00000 0.02156 0.00000 -0.04622
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 0.27239 0.00000 -0.05398 0.00000
66 6PZ -0.21924 0.00000 -0.04073 0.00000 0.21098
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 -1.46263 0.00000 0.34685 0.00000
69 7PZ -0.76413 0.00000 0.37804 0.00000 -0.15226
70 8D 0 -0.10433 0.00000 0.22069 0.00000 0.42323
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.09774 0.00000 -0.02230 0.00000
73 8D+2 -0.04497 0.00000 -0.22418 0.00000 0.58175
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.01638 -0.20600 -0.16955 -0.16843 0.03066
76 2S -1.25196 -1.18881 -0.40939 -0.50773 0.22127
77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 3PY 0.19125 0.11388 0.03670 0.10333 -0.04810
79 3PZ 0.03282 0.00059 -0.00879 0.04448 0.10021
80 7 H 1S 0.01638 0.20600 -0.16955 0.16843 0.03066
81 2S -1.25196 1.18881 -0.40939 0.50773 0.22127
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY -0.19125 0.11388 -0.03670 0.10333 0.04810
84 3PZ 0.03282 -0.00059 -0.00879 -0.04448 0.10021
85 8 H 1S -0.09849 0.09454 -0.00605 -0.20940 -0.53215
86 2S -0.41093 0.64346 -0.71195 -0.51295 -0.77034
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.03587 -0.04101 0.05910 0.04440 0.06909
89 3PZ -0.04031 -0.00457 -0.13066 -0.04527 -0.01894
90 9 H 1S -0.09849 -0.09454 -0.00605 0.20940 -0.53215
91 2S -0.41093 -0.64346 -0.71195 0.51295 -0.77034
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.03587 -0.04101 -0.05910 0.04440 -0.06909
94 3PZ -0.04031 0.00457 -0.13066 0.04527 -0.01894
56 57 58 59 60
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 1.14272 1.16791 1.21765 1.22667 1.25062
1 1 C 1S 0.00000 0.03446 -0.02111 0.00000 0.01627
2 2S 0.00000 0.29172 -0.82289 0.00000 0.31799
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17 3S 0.00000 0.31216 2.93389 0.00000 1.43328
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19 4PY 0.00000 -0.06657 -0.07751 0.00000 0.12036
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27 6D+2 0.00000 0.04910 0.01072 0.00000 0.08112
28 6D-2 0.19771 0.00000 0.00000 0.04457 0.00000
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30 2S 0.00000 0.11176 0.58283 0.00000 -0.81306
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36 5PY 0.00000 -0.04293 -0.83104 0.00000 1.24919
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39 6D+1 0.37010 0.00000 0.00000 0.07062 0.00000
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50 5PY 0.00000 -0.04293 0.83104 0.00000 1.24919
51 5PZ 0.00000 1.08050 -0.59501 0.00000 0.55317
52 6D 0 0.00000 -0.08026 -0.08150 0.00000 0.07430
53 6D+1 0.37010 0.00000 0.00000 0.07062 0.00000
54 6D-1 0.00000 0.07835 0.14466 0.00000 0.15212
55 6D+2 0.00000 0.01384 -0.11385 0.00000 0.01791
56 6D-2 0.11071 0.00000 0.00000 -0.45846 0.00000
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58 2S 0.00000 0.00000 0.06105 0.00000 0.00000
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61 5PX -0.03048 0.00000 0.00000 0.00397 0.00000
62 5PY 0.00000 0.00137 0.00000 0.00000 0.02948
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71 8D+1 0.30594 0.00000 0.00000 -0.17525 0.00000
72 8D-1 0.00000 -0.59410 0.00000 0.00000 -0.20465
73 8D+2 0.00000 0.00000 0.16701 0.00000 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.00000 -0.53408 -0.58822 0.00000 0.54828
76 2S 0.00000 -0.65243 -0.50032 0.00000 0.57423
77 3PX -0.12124 0.00000 0.00000 -0.13723 0.00000
78 3PY 0.00000 -0.04522 0.00072 0.00000 0.03167
79 3PZ 0.00000 -0.03572 0.04895 0.00000 0.02888
80 7 H 1S 0.00000 0.53408 -0.58822 0.00000 -0.54828
81 2S 0.00000 0.65243 -0.50032 0.00000 -0.57423
82 3PX -0.12124 0.00000 0.00000 -0.13723 0.00000
83 3PY 0.00000 -0.04522 -0.00072 0.00000 0.03167
84 3PZ 0.00000 0.03572 0.04895 0.00000 -0.02888
85 8 H 1S 0.00000 -0.34238 0.08625 0.00000 -0.54402
86 2S 0.00000 -0.49950 0.19397 0.00000 -0.67655
87 3PX -0.18886 0.00000 0.00000 0.14407 0.00000
88 3PY 0.00000 -0.05731 -0.04368 0.00000 -0.01033
89 3PZ 0.00000 -0.06676 0.02971 0.00000 0.00739
90 9 H 1S 0.00000 0.34238 0.08625 0.00000 0.54402
91 2S 0.00000 0.49950 0.19397 0.00000 0.67655
92 3PX -0.18886 0.00000 0.00000 0.14407 0.00000
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94 3PZ 0.00000 0.06676 0.02971 0.00000 -0.00739
61 62 63 64 65
(A2)--V (A1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 1.28447 1.31630 1.35544 1.41421 1.52650
1 1 C 1S 0.00000 0.04007 0.03979 0.04902 0.00000
2 2S 0.00000 0.13374 -0.48598 0.78865 0.00000
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5 4PY 0.00000 0.34794 0.41068 -0.12317 0.00000
6 4PZ 0.00000 -0.14736 -0.10454 0.07778 0.00000
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8 5PY 0.00000 0.26479 0.12438 3.31673 0.00000
9 5PZ 0.00000 -0.15678 -0.02449 0.61584 0.00000
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11 6D+1 0.21018 0.00000 0.00000 0.00000 -0.35776
12 6D-1 0.00000 0.07313 -0.07096 -0.12626 0.00000
13 6D+2 0.00000 -0.16418 0.05413 -0.00561 0.00000
14 6D-2 0.30716 0.00000 0.00000 0.00000 0.40501
15 2 C 1S 0.00000 0.04007 -0.03979 0.04902 0.00000
16 2S 0.00000 0.13374 0.48598 0.78865 0.00000
17 3S 0.00000 -1.99340 1.42175 -3.98436 0.00000
18 4PX -0.15829 0.00000 0.00000 0.00000 0.05755
19 4PY 0.00000 -0.34794 0.41068 0.12317 0.00000
20 4PZ 0.00000 -0.14736 0.10454 0.07778 0.00000
21 5PX 0.22185 0.00000 0.00000 0.00000 0.34128
22 5PY 0.00000 -0.26479 0.12438 -3.31673 0.00000
23 5PZ 0.00000 -0.15678 0.02449 0.61584 0.00000
24 6D 0 0.00000 0.03922 0.04997 0.03925 0.00000
25 6D+1 -0.21018 0.00000 0.00000 0.00000 0.35776
26 6D-1 0.00000 -0.07313 -0.07096 0.12626 0.00000
27 6D+2 0.00000 -0.16418 -0.05413 -0.00561 0.00000
28 6D-2 0.30716 0.00000 0.00000 0.00000 0.40501
29 3 C 1S 0.00000 -0.01141 -0.03315 -0.03267 0.00000
30 2S 0.00000 -0.04892 0.01589 -0.35999 0.00000
31 3S 0.00000 0.65213 1.65383 2.07064 0.00000
32 4PX 0.14963 0.00000 0.00000 0.00000 -0.07378
33 4PY 0.00000 0.07114 -0.10904 0.24100 0.00000
34 4PZ 0.00000 0.04176 0.06466 0.08966 0.00000
35 5PX -0.14105 0.00000 0.00000 0.00000 0.23249
36 5PY 0.00000 0.30157 -1.13160 -1.13290 0.00000
37 5PZ 0.00000 -0.16647 2.04907 2.05905 0.00000
38 6D 0 0.00000 0.07304 -0.03769 0.16884 0.00000
39 6D+1 -0.26136 0.00000 0.00000 0.00000 0.19945
40 6D-1 0.00000 -0.02554 -0.10997 -0.04959 0.00000
41 6D+2 0.00000 -0.15134 -0.01715 0.14059 0.00000
42 6D-2 0.05399 0.00000 0.00000 0.00000 0.16604
43 4 C 1S 0.00000 -0.01141 0.03315 -0.03267 0.00000
44 2S 0.00000 -0.04892 -0.01589 -0.35999 0.00000
45 3S 0.00000 0.65213 -1.65383 2.07064 0.00000
46 4PX -0.14963 0.00000 0.00000 0.00000 0.07378
47 4PY 0.00000 -0.07114 -0.10904 -0.24100 0.00000
48 4PZ 0.00000 0.04176 -0.06466 0.08966 0.00000
49 5PX 0.14105 0.00000 0.00000 0.00000 -0.23249
50 5PY 0.00000 -0.30157 -1.13160 1.13290 0.00000
51 5PZ 0.00000 -0.16647 -2.04907 2.05905 0.00000
52 6D 0 0.00000 0.07304 0.03769 0.16884 0.00000
53 6D+1 0.26136 0.00000 0.00000 0.00000 -0.19945
54 6D-1 0.00000 0.02554 -0.10997 0.04959 0.00000
55 6D+2 0.00000 -0.15134 0.01715 0.14059 0.00000
56 6D-2 0.05399 0.00000 0.00000 0.00000 0.16604
57 5 S 1S 0.00000 -0.08208 0.00000 -0.03022 0.00000
58 2S 0.00000 -0.43448 0.00000 -0.23276 0.00000
59 3S 0.00000 -1.82343 0.00000 -0.76880 0.00000
60 4S 0.00000 3.74333 0.00000 4.23705 0.00000
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.00000 -0.01465 0.00000 0.00000
63 5PZ 0.00000 -0.03540 0.00000 0.07676 0.00000
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 0.00000 -0.04547 0.00000 0.00000
66 6PZ 0.00000 0.28043 0.00000 -0.43545 0.00000
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 0.00000 0.85147 0.00000 0.00000
69 7PZ 0.00000 -1.79730 0.00000 -1.78413 0.00000
70 8D 0 0.00000 0.42893 0.00000 0.41475 0.00000
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.00000 -0.87145 0.00000 0.00000
73 8D+2 0.00000 -0.57949 0.00000 0.21308 0.00000
74 8D-2 0.05056 0.00000 0.00000 0.00000 0.58287
75 6 H 1S 0.00000 -0.02144 0.17579 -0.52436 0.00000
76 2S 0.00000 0.23849 0.01051 -0.82930 0.00000
77 3PX 0.25478 0.00000 0.00000 0.00000 0.18450
78 3PY 0.00000 -0.05154 0.00960 -0.14655 0.00000
79 3PZ 0.00000 -0.07158 -0.10946 -0.09793 0.00000
80 7 H 1S 0.00000 -0.02144 -0.17579 -0.52436 0.00000
81 2S 0.00000 0.23849 -0.01051 -0.82930 0.00000
82 3PX -0.25478 0.00000 0.00000 0.00000 -0.18450
83 3PY 0.00000 0.05154 0.00960 0.14655 0.00000
84 3PZ 0.00000 -0.07158 0.10946 -0.09793 0.00000
85 8 H 1S 0.00000 -0.31019 0.54105 0.39721 0.00000
86 2S 0.00000 -0.17522 0.69366 0.67783 0.00000
87 3PX 0.20983 0.00000 0.00000 0.00000 -0.19914
88 3PY 0.00000 0.00249 0.09990 0.01482 0.00000
89 3PZ 0.00000 0.03041 -0.07179 -0.11183 0.00000
90 9 H 1S 0.00000 -0.31019 -0.54105 0.39721 0.00000
91 2S 0.00000 -0.17522 -0.69366 0.67783 0.00000
92 3PX -0.20983 0.00000 0.00000 0.00000 0.19914
93 3PY 0.00000 -0.00249 0.09990 -0.01482 0.00000
94 3PZ 0.00000 0.03041 0.07179 -0.11183 0.00000
66 67 68 69 70
(B2)--V (B1)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 1.53573 1.59219 1.63867 1.74768 1.75687
1 1 C 1S 0.04783 0.00000 0.03330 0.00000 0.02102
2 2S 0.78302 0.00000 0.08868 0.00000 -0.17265
3 3S -6.16862 0.00000 -0.64873 0.00000 -0.98551
4 4PX 0.00000 0.05977 0.00000 -0.03534 0.00000
5 4PY -0.18284 0.00000 0.00872 0.00000 0.14640
6 4PZ 0.29661 0.00000 -0.05097 0.00000 0.11277
7 5PX 0.00000 0.53001 0.00000 -0.42452 0.00000
8 5PY 3.70326 0.00000 0.18691 0.00000 0.32048
9 5PZ 1.95665 0.00000 -0.43589 0.00000 -0.75629
10 6D 0 -0.04345 0.00000 0.13699 0.00000 0.09692
11 6D+1 0.00000 0.25854 0.00000 0.37675 0.00000
12 6D-1 -0.29321 0.00000 -0.08850 0.00000 0.32346
13 6D+2 0.04662 0.00000 0.35418 0.00000 0.13396
14 6D-2 0.00000 -0.40653 0.00000 -0.02373 0.00000
15 2 C 1S -0.04783 0.00000 0.03330 0.00000 0.02102
16 2S -0.78302 0.00000 0.08868 0.00000 -0.17265
17 3S 6.16862 0.00000 -0.64873 0.00000 -0.98551
18 4PX 0.00000 0.05977 0.00000 0.03534 0.00000
19 4PY -0.18284 0.00000 -0.00872 0.00000 -0.14640
20 4PZ -0.29661 0.00000 -0.05097 0.00000 0.11277
21 5PX 0.00000 0.53001 0.00000 0.42452 0.00000
22 5PY 3.70326 0.00000 -0.18691 0.00000 -0.32048
23 5PZ -1.95665 0.00000 -0.43589 0.00000 -0.75629
24 6D 0 0.04345 0.00000 0.13699 0.00000 0.09692
25 6D+1 0.00000 0.25854 0.00000 -0.37675 0.00000
26 6D-1 -0.29321 0.00000 0.08850 0.00000 -0.32346
27 6D+2 -0.04662 0.00000 0.35418 0.00000 0.13396
28 6D-2 0.00000 0.40653 0.00000 -0.02373 0.00000
29 3 C 1S -0.09827 0.00000 0.02167 0.00000 -0.00485
30 2S -1.17655 0.00000 0.24001 0.00000 0.11412
31 3S 10.83058 0.00000 -0.65409 0.00000 -0.01117
32 4PX 0.00000 0.01013 0.00000 0.17312 0.00000
33 4PY -0.04972 0.00000 -0.00759 0.00000 -0.19010
34 4PZ -0.05040 0.00000 0.19067 0.00000 -0.03472
35 5PX 0.00000 -0.25979 0.00000 0.85293 0.00000
36 5PY -3.58601 0.00000 -0.34039 0.00000 0.37899
37 5PZ 5.39825 0.00000 -0.08148 0.00000 0.27674
38 6D 0 0.07541 0.00000 -0.31684 0.00000 0.23470
39 6D+1 0.00000 -0.18333 0.00000 0.16237 0.00000
40 6D-1 -0.18641 0.00000 0.26633 0.00000 0.18139
41 6D+2 -0.09173 0.00000 0.11161 0.00000 0.16676
42 6D-2 0.00000 -0.04629 0.00000 -0.40748 0.00000
43 4 C 1S 0.09827 0.00000 0.02167 0.00000 -0.00485
44 2S 1.17655 0.00000 0.24001 0.00000 0.11412
45 3S -10.83058 0.00000 -0.65409 0.00000 -0.01117
46 4PX 0.00000 0.01013 0.00000 -0.17312 0.00000
47 4PY -0.04972 0.00000 0.00759 0.00000 0.19010
48 4PZ 0.05040 0.00000 0.19067 0.00000 -0.03472
49 5PX 0.00000 -0.25979 0.00000 -0.85293 0.00000
50 5PY -3.58601 0.00000 0.34039 0.00000 -0.37899
51 5PZ -5.39825 0.00000 -0.08148 0.00000 0.27674
52 6D 0 -0.07541 0.00000 -0.31684 0.00000 0.23470
53 6D+1 0.00000 -0.18333 0.00000 -0.16237 0.00000
54 6D-1 -0.18641 0.00000 -0.26633 0.00000 -0.18139
55 6D+2 0.09173 0.00000 0.11161 0.00000 0.16676
56 6D-2 0.00000 0.04629 0.00000 -0.40748 0.00000
57 5 S 1S 0.00000 0.00000 -0.03669 0.00000 -0.00850
58 2S 0.00000 0.00000 -0.21902 0.00000 -0.19071
59 3S 0.00000 0.00000 -0.85379 0.00000 -0.40131
60 4S 0.00000 0.00000 2.03968 0.00000 2.12767
61 5PX 0.00000 0.02461 0.00000 0.00000 0.00000
62 5PY -0.07094 0.00000 0.00000 0.00000 0.00000
63 5PZ 0.00000 0.00000 0.01578 0.00000 0.08581
64 6PX 0.00000 -0.02873 0.00000 0.00000 0.00000
65 6PY 0.50160 0.00000 0.00000 0.00000 0.00000
66 6PZ 0.00000 0.00000 0.00794 0.00000 -0.36583
67 7PX 0.00000 -0.52160 0.00000 0.00000 0.00000
68 7PY -0.00571 0.00000 0.00000 0.00000 0.00000
69 7PZ 0.00000 0.00000 -0.88099 0.00000 -0.66624
70 8D 0 0.00000 0.00000 0.45015 0.00000 0.17264
71 8D+1 0.00000 0.55440 0.00000 0.00000 0.00000
72 8D-1 0.00650 0.00000 0.00000 0.00000 0.00000
73 8D+2 0.00000 0.00000 -0.18685 0.00000 -0.28763
74 8D-2 0.00000 0.00000 0.00000 -0.06755 0.00000
75 6 H 1S -0.30911 0.00000 0.40522 0.00000 0.09759
76 2S -0.94103 0.00000 -0.02807 0.00000 0.02142
77 3PX 0.00000 -0.35109 0.00000 0.29864 0.00000
78 3PY -0.15010 0.00000 0.09998 0.00000 -0.12055
79 3PZ 0.02439 0.00000 -0.01778 0.00000 0.28478
80 7 H 1S 0.30911 0.00000 0.40522 0.00000 0.09759
81 2S 0.94103 0.00000 -0.02807 0.00000 0.02142
82 3PX 0.00000 -0.35109 0.00000 -0.29864 0.00000
83 3PY -0.15010 0.00000 -0.09998 0.00000 0.12055
84 3PZ -0.02439 0.00000 -0.01778 0.00000 0.28478
85 8 H 1S 0.40760 0.00000 0.52098 0.00000 0.06048
86 2S 1.43752 0.00000 -0.07241 0.00000 -0.03913
87 3PX 0.00000 0.23249 0.00000 -0.44019 0.00000
88 3PY 0.14676 0.00000 0.14079 0.00000 -0.30207
89 3PZ -0.20716 0.00000 -0.10336 0.00000 -0.24227
90 9 H 1S -0.40760 0.00000 0.52098 0.00000 0.06048
91 2S -1.43752 0.00000 -0.07241 0.00000 -0.03913
92 3PX 0.00000 0.23249 0.00000 0.44019 0.00000
93 3PY 0.14676 0.00000 -0.14079 0.00000 0.30207
94 3PZ 0.20716 0.00000 -0.10336 0.00000 -0.24227
71 72 73 74 75
(A1)--V (B2)--V (B1)--V (A1)--V (B1)--V
Eigenvalues -- 1.82700 1.84616 1.87579 1.92798 1.94341
1 1 C 1S 0.02910 -0.00794 0.00000 0.03568 0.00000
2 2S 0.25311 0.13419 0.00000 0.43556 0.00000
3 3S -0.52503 0.74877 0.00000 -1.01837 0.00000
4 4PX 0.00000 0.00000 -0.17666 0.00000 0.02600
5 4PY 0.03576 -0.11164 0.00000 0.01141 0.00000
6 4PZ -0.14783 -0.02651 0.00000 -0.24526 0.00000
7 5PX 0.00000 0.00000 -0.26595 0.00000 0.11547
8 5PY -0.47379 0.15259 0.00000 1.30521 0.00000
9 5PZ 0.55447 1.23765 0.00000 -1.16095 0.00000
10 6D 0 -0.31853 -0.19803 0.00000 -0.18554 0.00000
11 6D+1 0.00000 0.00000 0.47244 0.00000 -0.53525
12 6D-1 0.12054 -0.21180 0.00000 0.44430 0.00000
13 6D+2 0.16142 -0.17026 0.00000 0.28053 0.00000
14 6D-2 0.00000 0.00000 -0.20675 0.00000 -0.13167
15 2 C 1S 0.02910 0.00794 0.00000 0.03568 0.00000
16 2S 0.25311 -0.13419 0.00000 0.43556 0.00000
17 3S -0.52503 -0.74877 0.00000 -1.01837 0.00000
18 4PX 0.00000 0.00000 -0.17666 0.00000 0.02600
19 4PY -0.03576 -0.11164 0.00000 -0.01141 0.00000
20 4PZ -0.14783 0.02651 0.00000 -0.24526 0.00000
21 5PX 0.00000 0.00000 -0.26595 0.00000 0.11547
22 5PY 0.47379 0.15259 0.00000 -1.30521 0.00000
23 5PZ 0.55447 -1.23765 0.00000 -1.16095 0.00000
24 6D 0 -0.31853 0.19803 0.00000 -0.18554 0.00000
25 6D+1 0.00000 0.00000 0.47244 0.00000 -0.53525
26 6D-1 -0.12054 -0.21180 0.00000 -0.44430 0.00000
27 6D+2 0.16142 0.17026 0.00000 0.28053 0.00000
28 6D-2 0.00000 0.00000 0.20675 0.00000 0.13167
29 3 C 1S 0.02638 -0.00782 0.00000 0.01370 0.00000
30 2S 0.71210 0.27055 0.00000 -0.04167 0.00000
31 3S 0.33793 1.16979 0.00000 -0.82216 0.00000
32 4PX 0.00000 0.00000 0.04623 0.00000 -0.27994
33 4PY -0.20585 0.00826 0.00000 0.00897 0.00000
34 4PZ 0.18903 0.20009 0.00000 -0.03095 0.00000
35 5PX 0.00000 0.00000 0.14164 0.00000 -0.22938
36 5PY 1.03953 -0.31699 0.00000 -0.94016 0.00000
37 5PZ -0.57569 -0.82891 0.00000 -0.10819 0.00000
38 6D 0 -0.07427 -0.13682 0.00000 -0.01113 0.00000
39 6D+1 0.00000 0.00000 0.54386 0.00000 -0.05045
40 6D-1 -0.18780 -0.10490 0.00000 -0.09289 0.00000
41 6D+2 0.37570 -0.02295 0.00000 0.06285 0.00000
42 6D-2 0.00000 0.00000 0.13323 0.00000 -0.40547
43 4 C 1S 0.02638 0.00782 0.00000 0.01370 0.00000
44 2S 0.71210 -0.27055 0.00000 -0.04167 0.00000
45 3S 0.33793 -1.16979 0.00000 -0.82216 0.00000
46 4PX 0.00000 0.00000 0.04623 0.00000 -0.27994
47 4PY 0.20585 0.00826 0.00000 -0.00897 0.00000
48 4PZ 0.18903 -0.20009 0.00000 -0.03095 0.00000
49 5PX 0.00000 0.00000 0.14164 0.00000 -0.22938
50 5PY -1.03953 -0.31699 0.00000 0.94016 0.00000
51 5PZ -0.57569 0.82891 0.00000 -0.10819 0.00000
52 6D 0 -0.07427 0.13682 0.00000 -0.01113 0.00000
53 6D+1 0.00000 0.00000 0.54386 0.00000 -0.05045
54 6D-1 0.18780 -0.10490 0.00000 0.09289 0.00000
55 6D+2 0.37570 0.02295 0.00000 0.06285 0.00000
56 6D-2 0.00000 0.00000 -0.13323 0.00000 0.40547
57 5 S 1S -0.00342 0.00000 0.00000 -0.00713 0.00000
58 2S -0.07844 0.00000 0.00000 -0.27323 0.00000
59 3S -0.16300 0.00000 0.00000 -0.49376 0.00000
60 4S 0.06900 0.00000 0.00000 3.61864 0.00000
61 5PX 0.00000 0.00000 0.02617 0.00000 -0.01755
62 5PY 0.00000 0.05072 0.00000 0.00000 0.00000
63 5PZ 0.02235 0.00000 0.00000 0.13142 0.00000
64 6PX 0.00000 0.00000 -0.08786 0.00000 0.05369
65 6PY 0.00000 -0.20882 0.00000 0.00000 0.00000
66 6PZ -0.05595 0.00000 0.00000 -0.63989 0.00000
67 7PX 0.00000 0.00000 0.03808 0.00000 0.02790
68 7PY 0.00000 -1.02036 0.00000 0.00000 0.00000
69 7PZ -0.26229 0.00000 0.00000 -1.16326 0.00000
70 8D 0 0.19439 0.00000 0.00000 0.13655 0.00000
71 8D+1 0.00000 0.00000 0.15588 0.00000 -0.06810
72 8D-1 0.00000 0.43027 0.00000 0.00000 0.00000
73 8D+2 -0.15272 0.00000 0.00000 -0.45657 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.09078 -0.32219 0.00000 -0.13804 0.00000
76 2S 0.19610 -0.10701 0.00000 -0.17451 0.00000
77 3PX 0.00000 0.00000 0.44282 0.00000 0.20758
78 3PY 0.06825 0.08144 0.00000 -0.11315 0.00000
79 3PZ -0.35731 -0.50171 0.00000 0.23653 0.00000
80 7 H 1S 0.09078 0.32219 0.00000 -0.13804 0.00000
81 2S 0.19610 0.10701 0.00000 -0.17451 0.00000
82 3PX 0.00000 0.00000 0.44282 0.00000 0.20758
83 3PY -0.06825 0.08144 0.00000 0.11315 0.00000
84 3PZ -0.35731 0.50171 0.00000 0.23653 0.00000
85 8 H 1S -0.34211 -0.27857 0.00000 0.15448 0.00000
86 2S -0.30935 -0.15358 0.00000 0.13420 0.00000
87 3PX 0.00000 0.00000 0.33472 0.00000 0.57958
88 3PY -0.18827 0.29154 0.00000 0.36920 0.00000
89 3PZ -0.03106 0.20421 0.00000 0.35581 0.00000
90 9 H 1S -0.34211 0.27857 0.00000 0.15448 0.00000
91 2S -0.30935 0.15358 0.00000 0.13420 0.00000
92 3PX 0.00000 0.00000 0.33472 0.00000 0.57958
93 3PY 0.18827 0.29154 0.00000 -0.36920 0.00000
94 3PZ -0.03106 -0.20421 0.00000 0.35581 0.00000
76 77 78 79 80
(B2)--V (A2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 1.96658 2.01933 2.02832 2.09508 2.10389
1 1 C 1S 0.01394 0.00000 -0.04343 0.00567 0.05646
2 2S -0.23995 0.00000 -0.57497 -0.49687 0.54826
3 3S -0.39578 0.00000 -0.72391 -0.72427 -2.59406
4 4PX 0.00000 -0.16433 0.00000 0.00000 0.00000
5 4PY 0.03802 0.00000 0.05998 0.10190 -0.00541
6 4PZ -0.07297 0.00000 0.28211 0.52960 -0.00284
7 5PX 0.00000 -0.07872 0.00000 0.00000 0.00000
8 5PY 0.57096 0.00000 -1.31962 0.07247 0.50476
9 5PZ 0.08764 0.00000 1.82135 0.76753 1.45551
10 6D 0 -0.39386 0.00000 0.14910 -0.32977 -0.04455
11 6D+1 0.00000 -0.14887 0.00000 0.00000 0.00000
12 6D-1 0.28194 0.00000 -0.33048 0.11553 0.17566
13 6D+2 -0.20343 0.00000 -0.40153 0.05920 0.43670
14 6D-2 0.00000 -0.47305 0.00000 0.00000 0.00000
15 2 C 1S -0.01394 0.00000 0.04343 0.00567 -0.05646
16 2S 0.23995 0.00000 0.57497 -0.49687 -0.54826
17 3S 0.39578 0.00000 0.72391 -0.72427 2.59406
18 4PX 0.00000 0.16433 0.00000 0.00000 0.00000
19 4PY 0.03802 0.00000 0.05998 -0.10190 -0.00541
20 4PZ 0.07297 0.00000 -0.28211 0.52960 0.00284
21 5PX 0.00000 0.07872 0.00000 0.00000 0.00000
22 5PY 0.57096 0.00000 -1.31962 -0.07247 0.50476
23 5PZ -0.08764 0.00000 -1.82135 0.76753 -1.45551
24 6D 0 0.39386 0.00000 -0.14910 -0.32977 0.04455
25 6D+1 0.00000 0.14887 0.00000 0.00000 0.00000
26 6D-1 0.28194 0.00000 -0.33048 -0.11553 0.17566
27 6D+2 0.20343 0.00000 0.40153 0.05920 -0.43670
28 6D-2 0.00000 -0.47305 0.00000 0.00000 0.00000
29 3 C 1S 0.00067 0.00000 -0.01906 -0.03770 0.04768
30 2S -0.29142 0.00000 -0.19555 0.09950 -0.05162
31 3S 0.58330 0.00000 0.05196 1.24697 -1.25386
32 4PX 0.00000 -0.12830 0.00000 0.00000 0.00000
33 4PY 0.36880 0.00000 0.09136 0.24490 0.56539
34 4PZ 0.19141 0.00000 0.01468 0.27532 0.07802
35 5PX 0.00000 -0.09259 0.00000 0.00000 0.00000
36 5PY -0.05652 0.00000 2.01517 0.21673 2.72491
37 5PZ 0.16316 0.00000 2.10937 0.65387 1.25650
38 6D 0 0.21065 0.00000 0.17520 0.49034 0.28075
39 6D+1 0.00000 0.26451 0.00000 0.00000 0.00000
40 6D-1 -0.18227 0.00000 0.06877 0.51122 0.07979
41 6D+2 0.10565 0.00000 -0.07462 -0.12997 0.72013
42 6D-2 0.00000 -0.10863 0.00000 0.00000 0.00000
43 4 C 1S -0.00067 0.00000 0.01906 -0.03770 -0.04768
44 2S 0.29142 0.00000 0.19555 0.09950 0.05162
45 3S -0.58330 0.00000 -0.05196 1.24697 1.25386
46 4PX 0.00000 0.12830 0.00000 0.00000 0.00000
47 4PY 0.36880 0.00000 0.09136 -0.24490 0.56539
48 4PZ -0.19141 0.00000 -0.01468 0.27532 -0.07802
49 5PX 0.00000 0.09259 0.00000 0.00000 0.00000
50 5PY -0.05652 0.00000 2.01517 -0.21673 2.72491
51 5PZ -0.16316 0.00000 -2.10937 0.65387 -1.25650
52 6D 0 -0.21065 0.00000 -0.17520 0.49034 -0.28075
53 6D+1 0.00000 -0.26451 0.00000 0.00000 0.00000
54 6D-1 -0.18227 0.00000 0.06877 -0.51122 0.07979
55 6D+2 -0.10565 0.00000 0.07462 -0.12997 -0.72013
56 6D-2 0.00000 -0.10863 0.00000 0.00000 0.00000
57 5 S 1S 0.00000 0.00000 0.00000 0.02186 0.00000
58 2S 0.00000 0.00000 0.00000 0.09561 0.00000
59 3S 0.00000 0.00000 0.00000 0.46222 0.00000
60 4S 0.00000 0.00000 0.00000 -0.96489 0.00000
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY -0.09614 0.00000 0.10937 0.00000 -0.04024
63 5PZ 0.00000 0.00000 0.00000 0.01754 0.00000
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.41124 0.00000 -0.54007 0.00000 0.24654
66 6PZ 0.00000 0.00000 0.00000 -0.11565 0.00000
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.09847 0.00000 -1.35968 0.00000 -0.24443
69 7PZ 0.00000 0.00000 0.00000 0.33130 0.00000
70 8D 0 0.00000 0.00000 0.00000 -0.06111 0.00000
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 -0.36174 0.00000 0.65843 0.00000 -0.27511
73 8D+2 0.00000 0.00000 0.00000 -0.00155 0.00000
74 8D-2 0.00000 0.00502 0.00000 0.00000 0.00000
75 6 H 1S -0.36626 0.00000 0.14748 -0.03822 0.21487
76 2S -0.03223 0.00000 0.36404 -0.02213 -0.28934
77 3PX 0.00000 0.64839 0.00000 0.00000 0.00000
78 3PY -0.34066 0.00000 0.00898 -0.03054 0.16327
79 3PZ 0.00951 0.00000 -0.28717 -0.40647 -0.40574
80 7 H 1S 0.36626 0.00000 -0.14748 -0.03822 -0.21487
81 2S 0.03223 0.00000 -0.36404 -0.02213 0.28934
82 3PX 0.00000 -0.64839 0.00000 0.00000 0.00000
83 3PY -0.34066 0.00000 0.00898 0.03054 0.16327
84 3PZ -0.00951 0.00000 0.28717 -0.40647 0.40574
85 8 H 1S -0.16813 0.00000 0.11680 0.01157 0.09813
86 2S 0.09545 0.00000 0.22960 0.05870 -0.18329
87 3PX 0.00000 0.42020 0.00000 0.00000 0.00000
88 3PY -0.18731 0.00000 -0.43967 0.29937 -0.15985
89 3PZ 0.12020 0.00000 -0.31055 0.00609 -0.13630
90 9 H 1S 0.16813 0.00000 -0.11680 0.01157 -0.09813
91 2S -0.09545 0.00000 -0.22960 0.05870 0.18329
92 3PX 0.00000 -0.42020 0.00000 0.00000 0.00000
93 3PY -0.18731 0.00000 -0.43967 -0.29937 -0.15985
94 3PZ -0.12020 0.00000 0.31055 0.00609 0.13630
81 82 83 84 85
(B1)--V (A2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 2.22488 2.23016 2.23975 2.27477 2.34679
1 1 C 1S 0.00000 0.00000 -0.06253 0.06960 -0.02488
2 2S 0.00000 0.00000 -0.53147 0.39007 -0.00924
3 3S 0.00000 0.00000 3.32430 -3.60943 -0.32730
4 4PX -0.00721 -0.15310 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.35452 0.26589 0.16378
6 4PZ 0.00000 0.00000 -0.28130 0.46003 -0.07123
7 5PX -0.00311 -0.14005 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -1.23141 1.25641 0.24288
9 5PZ 0.00000 0.00000 -1.02628 1.67582 -0.12145
10 6D 0 0.00000 0.00000 0.16486 -0.61845 0.57214
11 6D+1 0.27829 0.58808 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.28602 -0.35373 0.32878
13 6D+2 0.00000 0.00000 -0.48241 0.34174 0.06331
14 6D-2 0.67954 -0.01866 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.06253 -0.06960 0.02488
16 2S 0.00000 0.00000 -0.53147 -0.39007 0.00924
17 3S 0.00000 0.00000 3.32430 3.60943 0.32730
18 4PX -0.00721 0.15310 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.35452 0.26589 0.16378
20 4PZ 0.00000 0.00000 -0.28130 -0.46003 0.07123
21 5PX -0.00311 0.14005 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 1.23141 1.25641 0.24288
23 5PZ 0.00000 0.00000 -1.02628 -1.67582 0.12145
24 6D 0 0.00000 0.00000 0.16486 0.61845 -0.57214
25 6D+1 0.27829 -0.58808 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.28602 -0.35373 0.32878
27 6D+2 0.00000 0.00000 -0.48241 -0.34174 -0.06331
28 6D-2 -0.67954 -0.01866 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.05577 -0.05214 -0.06070
30 2S 0.00000 0.00000 0.51140 0.09659 -1.12090
31 3S 0.00000 0.00000 -2.64621 3.96512 2.96635
32 4PX 0.01526 -0.02309 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 -0.11177 -0.17258 -0.38261
34 4PZ 0.00000 0.00000 -0.37096 0.66362 -0.07968
35 5PX 0.01434 0.02831 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.14284 0.15713 -1.74783
37 5PZ 0.00000 0.00000 -1.44571 2.12493 0.88366
38 6D 0 0.00000 0.00000 -0.45225 0.29060 0.14709
39 6D+1 0.49927 0.43471 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.03926 0.16154 -0.32357
41 6D+2 0.00000 0.00000 0.29416 -0.51147 -0.16411
42 6D-2 -0.13570 0.89823 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.05577 0.05214 0.06070
44 2S 0.00000 0.00000 0.51140 -0.09659 1.12090
45 3S 0.00000 0.00000 -2.64621 -3.96512 -2.96635
46 4PX 0.01526 0.02309 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00000 0.11177 -0.17258 -0.38261
48 4PZ 0.00000 0.00000 -0.37096 -0.66362 0.07968
49 5PX 0.01434 -0.02831 0.00000 0.00000 0.00000
50 5PY 0.00000 0.00000 0.14284 0.15713 -1.74783
51 5PZ 0.00000 0.00000 -1.44571 -2.12493 -0.88366
52 6D 0 0.00000 0.00000 -0.45225 -0.29060 -0.14709
53 6D+1 0.49927 -0.43471 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 -0.03926 0.16154 -0.32357
55 6D+2 0.00000 0.00000 0.29416 0.51147 0.16411
56 6D-2 0.13570 0.89823 0.00000 0.00000 0.00000
57 5 S 1S 0.00000 0.00000 0.00374 0.00000 0.00000
58 2S 0.00000 0.00000 0.08907 0.00000 0.00000
59 3S 0.00000 0.00000 0.17920 0.00000 0.00000
60 4S 0.00000 0.00000 -1.50737 0.00000 0.00000
61 5PX -0.02285 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.00000 0.00000 -0.04272 0.00179
63 5PZ 0.00000 0.00000 -0.05782 0.00000 0.00000
64 6PX 0.08118 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 0.00000 0.00000 0.24110 0.03607
66 6PZ 0.00000 0.00000 0.30662 0.00000 0.00000
67 7PX 0.02756 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 0.00000 0.00000 -0.12384 0.09328
69 7PZ 0.00000 0.00000 0.70427 0.00000 0.00000
70 8D 0 0.00000 0.00000 -0.25141 0.00000 0.00000
71 8D+1 -0.21053 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.00000 0.00000 -0.10723 -0.13699
73 8D+2 0.00000 0.00000 0.00901 0.00000 0.00000
74 8D-2 0.00000 -0.19840 0.00000 0.00000 0.00000
75 6 H 1S 0.00000 0.00000 -0.17940 0.03217 0.00589
76 2S 0.00000 0.00000 0.49341 -0.47172 -0.08800
77 3PX -0.58416 0.02947 0.00000 0.00000 0.00000
78 3PY 0.00000 0.00000 -0.35500 0.21675 0.24141
79 3PZ 0.00000 0.00000 -0.07185 0.09506 -0.28123
80 7 H 1S 0.00000 0.00000 -0.17940 -0.03217 -0.00589
81 2S 0.00000 0.00000 0.49341 0.47172 0.08800
82 3PX -0.58416 -0.02947 0.00000 0.00000 0.00000
83 3PY 0.00000 0.00000 0.35500 0.21675 0.24141
84 3PZ 0.00000 0.00000 -0.07185 -0.09506 0.28123
85 8 H 1S 0.00000 0.00000 0.15404 -0.05874 0.02495
86 2S 0.00000 0.00000 -0.43111 0.43074 0.64496
87 3PX 0.38301 -0.10353 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.23681 -0.29834 -0.10068
89 3PZ 0.00000 0.00000 -0.15117 0.10452 0.48481
90 9 H 1S 0.00000 0.00000 0.15404 0.05874 -0.02495
91 2S 0.00000 0.00000 -0.43111 -0.43074 -0.64496
92 3PX 0.38301 0.10353 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.23681 -0.29834 -0.10068
94 3PZ 0.00000 0.00000 -0.15117 -0.10452 -0.48481
86 87 88 89 90
(A1)--V (A2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 2.43570 2.46521 2.71051 2.71141 2.76185
1 1 C 1S -0.05446 0.00000 0.03192 -0.01692 0.02938
2 2S -0.24088 0.00000 -0.25521 0.31891 0.53855
3 3S 2.16180 0.00000 -3.28791 1.12295 -1.33588
4 4PX 0.00000 -0.08255 0.00000 0.00000 0.00000
5 4PY 0.14094 0.00000 -0.25244 0.57370 -0.13004
6 4PZ -0.15458 0.00000 0.27933 0.14559 -0.21637
7 5PX 0.00000 -0.03397 0.00000 0.00000 0.00000
8 5PY -0.96788 0.00000 1.03836 0.14523 0.42097
9 5PZ -0.15164 0.00000 1.00359 -0.17456 0.37297
10 6D 0 0.81970 0.00000 -0.10216 -0.20861 0.13149
11 6D+1 0.00000 0.32087 0.00000 0.00000 0.00000
12 6D-1 0.30945 0.00000 0.37600 0.05057 0.81224
13 6D+2 -0.00021 0.00000 0.36187 -0.38405 0.17553
14 6D-2 0.00000 0.50267 0.00000 0.00000 0.00000
15 2 C 1S -0.05446 0.00000 -0.03192 -0.01692 0.02938
16 2S -0.24088 0.00000 0.25521 0.31891 0.53855
17 3S 2.16180 0.00000 3.28791 1.12295 -1.33588
18 4PX 0.00000 0.08255 0.00000 0.00000 0.00000
19 4PY -0.14094 0.00000 -0.25244 -0.57370 0.13004
20 4PZ -0.15458 0.00000 -0.27933 0.14559 -0.21637
21 5PX 0.00000 0.03397 0.00000 0.00000 0.00000
22 5PY 0.96788 0.00000 1.03836 -0.14523 -0.42097
23 5PZ -0.15164 0.00000 -1.00359 -0.17456 0.37297
24 6D 0 0.81970 0.00000 0.10216 -0.20861 0.13149
25 6D+1 0.00000 -0.32087 0.00000 0.00000 0.00000
26 6D-1 -0.30945 0.00000 0.37600 -0.05057 -0.81224
27 6D+2 -0.00021 0.00000 -0.36187 -0.38405 0.17553
28 6D-2 0.00000 0.50267 0.00000 0.00000 0.00000
29 3 C 1S 0.01066 0.00000 -0.10810 0.01432 -0.05080
30 2S -0.23568 0.00000 -0.35403 0.70291 -0.67189
31 3S -1.07635 0.00000 6.11574 -0.14610 1.45360
32 4PX 0.00000 0.12227 0.00000 0.00000 0.00000
33 4PY -0.48616 0.00000 -0.10768 0.26266 0.33122
34 4PZ -0.33298 0.00000 -0.33495 -0.47192 -0.53695
35 5PX 0.00000 0.06586 0.00000 0.00000 0.00000
36 5PY 0.13735 0.00000 -1.39644 0.09963 0.20424
37 5PZ -0.63702 0.00000 2.12638 -0.53907 0.33082
38 6D 0 0.10556 0.00000 0.25628 0.28500 -0.42927
39 6D+1 0.00000 0.79026 0.00000 0.00000 0.00000
40 6D-1 -0.11665 0.00000 0.42373 -0.32700 -0.24371
41 6D+2 0.30083 0.00000 -0.74026 0.07547 -0.50292
42 6D-2 0.00000 -0.43979 0.00000 0.00000 0.00000
43 4 C 1S 0.01066 0.00000 0.10810 0.01432 -0.05080
44 2S -0.23568 0.00000 0.35403 0.70291 -0.67189
45 3S -1.07635 0.00000 -6.11574 -0.14610 1.45360
46 4PX 0.00000 -0.12227 0.00000 0.00000 0.00000
47 4PY 0.48616 0.00000 -0.10768 -0.26266 -0.33122
48 4PZ -0.33298 0.00000 0.33495 -0.47192 -0.53695
49 5PX 0.00000 -0.06586 0.00000 0.00000 0.00000
50 5PY -0.13735 0.00000 -1.39644 -0.09963 -0.20424
51 5PZ -0.63702 0.00000 -2.12638 -0.53907 0.33082
52 6D 0 0.10556 0.00000 -0.25628 0.28500 -0.42927
53 6D+1 0.00000 -0.79026 0.00000 0.00000 0.00000
54 6D-1 0.11665 0.00000 0.42373 0.32700 0.24371
55 6D+2 0.30083 0.00000 0.74026 0.07547 -0.50292
56 6D-2 0.00000 -0.43979 0.00000 0.00000 0.00000
57 5 S 1S 0.01595 0.00000 0.00000 -0.00145 0.01869
58 2S 0.13359 0.00000 0.00000 0.01268 -0.03689
59 3S 0.42787 0.00000 0.00000 -0.00223 0.23995
60 4S -1.93410 0.00000 0.00000 -0.08811 0.63297
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.00000 -0.08389 0.00000 0.00000
63 5PZ 0.00958 0.00000 0.00000 -0.01548 0.08554
64 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 0.00000 0.46346 0.00000 0.00000
66 6PZ 0.01822 0.00000 0.00000 0.05654 -0.45910
67 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 0.00000 0.05394 0.00000 0.00000
69 7PZ 0.72788 0.00000 0.00000 0.08234 -0.30708
70 8D 0 0.26528 0.00000 0.00000 -0.11853 0.19172
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.00000 -0.39324 0.00000 0.00000
73 8D+2 0.31793 0.00000 0.00000 0.00976 -0.07597
74 8D-2 0.00000 0.01417 0.00000 0.00000 0.00000
75 6 H 1S 0.00454 0.00000 0.33837 -0.76678 -0.06811
76 2S 0.07746 0.00000 -0.05151 -0.31472 -0.06547
77 3PX 0.00000 -0.35694 0.00000 0.00000 0.00000
78 3PY 0.30823 0.00000 -0.35930 0.72633 0.16684
79 3PZ -0.36583 0.00000 -0.49865 0.34230 -0.42638
80 7 H 1S 0.00454 0.00000 -0.33837 -0.76678 -0.06811
81 2S 0.07746 0.00000 0.05151 -0.31472 -0.06547
82 3PX 0.00000 0.35694 0.00000 0.00000 0.00000
83 3PY -0.30823 0.00000 -0.35930 -0.72633 -0.16684
84 3PZ -0.36583 0.00000 0.49865 0.34230 -0.42638
85 8 H 1S 0.02765 0.00000 -0.29572 -0.72713 -0.36349
86 2S -0.09260 0.00000 0.30100 -0.38158 -0.17030
87 3PX 0.00000 0.56375 0.00000 0.00000 0.00000
88 3PY 0.14539 0.00000 0.34350 0.56665 -0.15848
89 3PZ 0.33562 0.00000 -0.33433 -0.59922 -0.52213
90 9 H 1S 0.02765 0.00000 0.29572 -0.72713 -0.36349
91 2S -0.09260 0.00000 -0.30100 -0.38158 -0.17030
92 3PX 0.00000 -0.56375 0.00000 0.00000 0.00000
93 3PY -0.14539 0.00000 0.34350 -0.56665 0.15848
94 3PZ 0.33562 0.00000 0.33433 -0.59922 -0.52213
91 92 93 94
(B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.87986 2.96744 3.07565 3.59479
1 1 C 1S -0.03126 -0.03888 -0.04028 0.03424
2 2S 0.07203 -0.82327 0.29695 -0.04048
3 3S 0.76513 0.81462 1.78372 -1.42464
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.77823 -0.06048 0.46567 -0.23443
6 4PZ 0.34303 0.39974 0.17800 -0.20876
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.52806 -0.25732 -0.01466 0.06357
9 5PZ -0.01311 -0.50887 -0.12281 0.15656
10 6D 0 -0.25366 0.03657 -0.42646 0.49649
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.23223 -0.71101 0.59372 -0.73150
13 6D+2 -0.54060 0.10096 -0.79271 0.66523
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.03126 0.03888 -0.04028 -0.03424
16 2S -0.07203 0.82327 0.29695 0.04048
17 3S -0.76513 -0.81462 1.78372 1.42464
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY 0.77823 -0.06048 -0.46567 -0.23443
20 4PZ -0.34303 -0.39974 0.17800 0.20876
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.52806 -0.25732 0.01466 0.06357
23 5PZ 0.01311 0.50887 -0.12281 -0.15656
24 6D 0 0.25366 -0.03657 -0.42646 -0.49649
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.23223 -0.71101 -0.59372 -0.73150
27 6D+2 0.54060 -0.10096 -0.79271 -0.66523
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.03288 -0.00347 0.02453 -0.04607
30 2S -0.03924 -0.30081 -0.30064 0.18527
31 3S 1.44184 -0.19874 -1.26145 2.32454
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY 0.47975 0.38367 -0.18540 0.33984
34 4PZ -0.34215 0.39042 0.40846 -0.28362
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.55206 -0.69111 -0.22608 -0.16558
37 5PZ -0.14102 -0.50245 -0.11426 0.21250
38 6D 0 0.57350 0.91006 -0.64443 0.82593
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.07051 0.68599 0.59320 -1.58974
41 6D+2 -0.01201 0.58429 0.08013 -0.12252
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.03288 0.00347 0.02453 0.04607
44 2S 0.03924 0.30081 -0.30064 -0.18527
45 3S -1.44184 0.19874 -1.26145 -2.32454
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.47975 0.38367 0.18540 0.33984
48 4PZ 0.34215 -0.39042 0.40846 0.28362
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.55206 -0.69111 0.22608 -0.16558
51 5PZ 0.14102 0.50245 -0.11426 -0.21250
52 6D 0 -0.57350 -0.91006 -0.64443 -0.82593
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.07051 0.68599 -0.59320 -1.58974
55 6D+2 0.01201 -0.58429 0.08013 0.12252
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 S 1S 0.00000 0.00000 0.00961 0.00000
58 2S 0.00000 0.00000 0.07242 0.00000
59 3S 0.00000 0.00000 0.25273 0.00000
60 4S 0.00000 0.00000 -0.83820 0.00000
61 5PX 0.00000 0.00000 0.00000 0.00000
62 5PY -0.01210 0.05755 0.00000 0.03965
63 5PZ 0.00000 0.00000 -0.02743 0.00000
64 6PX 0.00000 0.00000 0.00000 0.00000
65 6PY 0.04681 -0.31381 0.00000 -0.16840
66 6PZ 0.00000 0.00000 0.09398 0.00000
67 7PX 0.00000 0.00000 0.00000 0.00000
68 7PY 0.02579 0.06847 0.00000 0.07889
69 7PZ 0.00000 0.00000 0.39722 0.00000
70 8D 0 0.00000 0.00000 -0.27597 0.00000
71 8D+1 0.00000 0.00000 0.00000 0.00000
72 8D-1 -0.05111 0.29852 0.00000 0.13262
73 8D+2 0.00000 0.00000 -0.06859 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000
75 6 H 1S -0.99850 0.39455 -1.16981 0.92985
76 2S -0.44911 0.13747 -0.27947 0.14229
77 3PX 0.00000 0.00000 0.00000 0.00000
78 3PY 0.83349 -0.40817 0.85097 -0.57755
79 3PZ 0.26360 0.16022 0.16448 -0.01026
80 7 H 1S 0.99850 -0.39455 -1.16981 -0.92985
81 2S 0.44911 -0.13747 -0.27947 -0.14229
82 3PX 0.00000 0.00000 0.00000 0.00000
83 3PY 0.83349 -0.40817 -0.85097 -0.57755
84 3PZ -0.26360 -0.16022 0.16448 0.01026
85 8 H 1S -0.61015 0.26495 0.95036 -1.51167
86 2S -0.18720 0.05779 0.22139 -0.16136
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY 0.52053 0.41856 -0.53128 0.51213
89 3PZ -0.35096 0.58970 0.52182 -0.78263
90 9 H 1S 0.61015 -0.26495 0.95036 1.51167
91 2S 0.18720 -0.05779 0.22139 0.16136
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY 0.52053 0.41856 0.53128 0.51213
94 3PZ 0.35096 -0.58970 0.52182 0.78263
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06234
2 2S -0.11229 0.30080
3 3S -0.14015 0.24928 0.22717
4 4PX 0.00000 0.00000 0.00000 0.33526
5 4PY -0.00159 -0.00440 -0.02575 0.00000 0.37441
6 4PZ 0.00957 -0.02065 0.02606 0.00000 0.03212
7 5PX 0.00000 0.00000 0.00000 0.26838 0.00000
8 5PY 0.01820 -0.03344 -0.04629 0.00000 0.15900
9 5PZ 0.00376 -0.00621 0.00992 0.00000 0.02060
10 6D 0 -0.00416 0.00816 0.00633 0.00000 -0.01085
11 6D+1 0.00000 0.00000 0.00000 -0.00947 0.00000
12 6D-1 0.00060 0.00097 -0.00291 0.00000 0.01619
13 6D+2 0.00327 -0.00904 -0.00753 0.00000 0.00020
14 6D-2 0.00000 0.00000 0.00000 -0.01781 0.00000
15 2 C 1S -0.00361 0.00622 0.01328 0.00000 -0.01132
16 2S 0.00622 -0.01062 -0.02584 0.00000 0.02498
17 3S 0.01328 -0.02584 -0.04246 0.00000 0.06341
18 4PX 0.00000 0.00000 0.00000 -0.12950 0.00000
19 4PY 0.01132 -0.02498 -0.06341 0.00000 0.04330
20 4PZ -0.00304 0.00806 0.00204 0.00000 0.00378
21 5PX 0.00000 0.00000 0.00000 -0.14139 0.00000
22 5PY 0.01288 -0.02662 -0.04400 0.00000 0.04070
23 5PZ -0.00585 0.01192 0.00963 0.00000 0.00408
24 6D 0 0.00087 -0.00195 -0.00383 0.00000 0.00807
25 6D+1 0.00000 0.00000 0.00000 0.00272 0.00000
26 6D-1 -0.00128 0.00265 0.00090 0.00000 -0.00084
27 6D+2 0.00059 -0.00165 -0.00129 0.00000 0.00688
28 6D-2 0.00000 0.00000 0.00000 -0.00020 0.00000
29 3 C 1S 0.01753 -0.03628 -0.00313 0.00000 0.02612
30 2S -0.03633 0.06858 0.01465 0.00000 -0.05725
31 3S 0.00745 -0.00774 -0.04654 0.00000 0.00145
32 4PX 0.00000 0.00000 0.00000 0.25796 0.00000
33 4PY -0.03182 0.06598 0.04476 0.00000 -0.02591
34 4PZ -0.07249 0.15301 0.12421 0.00000 -0.10310
35 5PX 0.00000 0.00000 0.00000 0.18544 0.00000
36 5PY -0.01477 0.03192 0.02692 0.00000 -0.00826
37 5PZ -0.00928 0.02733 0.01339 0.00000 -0.00630
38 6D 0 -0.00701 0.01324 0.01135 0.00000 -0.01697
39 6D+1 0.00000 0.00000 0.00000 0.02351 0.00000
40 6D-1 -0.00603 0.01375 0.01097 0.00000 0.00699
41 6D+2 -0.00116 0.00329 0.00487 0.00000 -0.00815
42 6D-2 0.00000 0.00000 0.00000 0.00989 0.00000
43 4 C 1S -0.00442 0.00886 0.00977 0.00000 -0.01169
44 2S 0.00907 -0.01944 -0.02130 0.00000 0.02738
45 3S -0.00315 0.00564 0.01558 0.00000 0.03213
46 4PX 0.00000 0.00000 0.00000 -0.03163 0.00000
47 4PY 0.01001 -0.02458 -0.04240 0.00000 0.01853
48 4PZ 0.00829 -0.01944 -0.04731 0.00000 0.02308
49 5PX 0.00000 0.00000 0.00000 -0.04981 0.00000
50 5PY 0.00400 -0.00849 -0.01009 0.00000 0.01969
51 5PZ 0.00322 -0.00818 -0.01047 0.00000 -0.00150
52 6D 0 0.00069 -0.00107 -0.00131 0.00000 0.00193
53 6D+1 0.00000 0.00000 0.00000 -0.00752 0.00000
54 6D-1 -0.00343 0.00811 0.00685 0.00000 -0.00513
55 6D+2 0.00070 -0.00164 -0.00097 0.00000 0.00484
56 6D-2 0.00000 0.00000 0.00000 0.01881 0.00000
57 5 S 1S -0.00198 0.00326 -0.00307 0.00000 -0.01000
58 2S 0.00658 -0.01117 0.01515 0.00000 0.03427
59 3S -0.01170 0.01602 -0.01014 0.00000 -0.06595
60 4S 0.02080 -0.04329 -0.06673 0.00000 -0.02361
61 5PX 0.00000 0.00000 0.00000 -0.04777 0.00000
62 5PY 0.02086 -0.04235 -0.06263 0.00000 0.06990
63 5PZ -0.01932 0.04291 0.04494 0.00000 -0.06590
64 6PX 0.00000 0.00000 0.00000 0.10920 0.00000
65 6PY -0.04426 0.09016 0.12806 0.00000 -0.16100
66 6PZ 0.04148 -0.09246 -0.09537 0.00000 0.14849
67 7PX 0.00000 0.00000 0.00000 0.06933 0.00000
68 7PY -0.01433 0.03058 0.04976 0.00000 -0.08284
69 7PZ 0.01836 -0.04625 -0.05617 0.00000 0.09296
70 8D 0 -0.00301 0.00612 0.00352 0.00000 -0.02238
71 8D+1 0.00000 0.00000 0.00000 -0.01734 0.00000
72 8D-1 0.01591 -0.03173 -0.03893 0.00000 0.04088
73 8D+2 0.00667 -0.01320 -0.01268 0.00000 0.00239
74 8D-2 0.00000 0.00000 0.00000 0.04198 0.00000
75 6 H 1S -0.08412 0.16139 0.12312 0.00000 0.31682
76 2S -0.01380 0.02922 0.01919 0.00000 0.10530
77 3PX 0.00000 0.00000 0.00000 0.01283 0.00000
78 3PY 0.01070 -0.01882 -0.01527 0.00000 -0.02202
79 3PZ 0.00276 -0.00537 -0.00326 0.00000 -0.00863
80 7 H 1S -0.00754 0.01836 0.04057 0.00000 -0.03071
81 2S -0.00037 0.00191 0.01107 0.00000 -0.01720
82 3PX 0.00000 0.00000 0.00000 -0.00509 0.00000
83 3PY -0.00047 0.00122 0.00226 0.00000 0.00024
84 3PZ 0.00000 0.00015 -0.00038 0.00000 0.00004
85 8 H 1S 0.01761 -0.03978 -0.05960 0.00000 0.00904
86 2S 0.01276 -0.02576 -0.02743 0.00000 -0.00316
87 3PX 0.00000 0.00000 0.00000 0.00993 0.00000
88 3PY -0.00158 0.00293 0.00428 0.00000 -0.00423
89 3PZ -0.00076 0.00192 -0.00101 0.00000 -0.00142
90 9 H 1S -0.00873 0.02153 0.04624 0.00000 -0.01916
91 2S -0.00627 0.01522 0.02335 0.00000 -0.01799
92 3PX 0.00000 0.00000 0.00000 -0.00147 0.00000
93 3PY -0.00004 0.00022 0.00153 0.00000 -0.00021
94 3PZ 0.00032 -0.00069 0.00100 0.00000 0.00089
6 7 8 9 10
6 4PZ 0.38646
7 5PX 0.00000 0.21983
8 5PY -0.00738 0.00000 0.07686
9 5PZ 0.15246 0.00000 0.00098 0.06322
10 6D 0 -0.00647 0.00000 -0.00568 -0.00266 0.00167
11 6D+1 0.00000 -0.00746 0.00000 0.00000 0.00000
12 6D-1 -0.02582 0.00000 0.00860 -0.00879 -0.00062
13 6D+2 -0.00731 0.00000 0.00060 -0.00311 0.00049
14 6D-2 0.00000 -0.01338 0.00000 0.00000 0.00000
15 2 C 1S -0.00304 0.00000 -0.01288 -0.00585 0.00087
16 2S 0.00806 0.00000 0.02662 0.01192 -0.00195
17 3S 0.00204 0.00000 0.04400 0.00963 -0.00383
18 4PX 0.00000 -0.14139 0.00000 0.00000 0.00000
19 4PY -0.00378 0.00000 0.04070 -0.00408 -0.00807
20 4PZ -0.00559 0.00000 0.01656 -0.01043 -0.00967
21 5PX 0.00000 -0.14145 0.00000 0.00000 0.00000
22 5PY -0.01656 0.00000 0.03030 -0.00697 -0.00477
23 5PZ -0.01043 0.00000 0.00697 -0.00602 -0.00452
24 6D 0 -0.00967 0.00000 0.00477 -0.00452 -0.00012
25 6D+1 0.00000 0.00329 0.00000 0.00000 0.00000
26 6D-1 -0.00038 0.00000 0.00073 -0.00231 -0.00054
27 6D+2 -0.00590 0.00000 0.00232 -0.00285 0.00027
28 6D-2 0.00000 -0.00251 0.00000 0.00000 0.00000
29 3 C 1S 0.06971 0.00000 0.00010 0.01849 -0.00564
30 2S -0.14100 0.00000 -0.00577 -0.04274 0.01072
31 3S -0.11311 0.00000 0.02278 -0.03266 0.00650
32 4PX 0.00000 0.19752 0.00000 0.00000 0.00000
33 4PY -0.13437 0.00000 -0.02200 -0.06203 0.01439
34 4PZ -0.25251 0.00000 -0.05374 -0.10463 0.00234
35 5PX 0.00000 0.14558 0.00000 0.00000 0.00000
36 5PY -0.02410 0.00000 -0.01102 -0.01318 0.00503
37 5PZ -0.10909 0.00000 -0.00043 -0.04343 0.00001
38 6D 0 -0.00822 0.00000 -0.00883 -0.00385 0.00139
39 6D+1 0.00000 0.01861 0.00000 0.00000 0.00000
40 6D-1 -0.02003 0.00000 0.00246 -0.00879 -0.00033
41 6D+2 -0.00015 0.00000 -0.00530 -0.00104 0.00060
42 6D-2 0.00000 0.00990 0.00000 0.00000 0.00000
43 4 C 1S -0.00529 0.00000 -0.01130 -0.00454 0.00122
44 2S 0.01426 0.00000 0.02465 0.01011 -0.00275
45 3S 0.02964 0.00000 0.01253 0.01197 -0.00207
46 4PX 0.00000 -0.05780 0.00000 0.00000 0.00000
47 4PY 0.04494 0.00000 0.02630 0.03361 -0.00780
48 4PZ -0.00705 0.00000 0.01395 0.01471 0.00380
49 5PX 0.00000 -0.06184 0.00000 0.00000 0.00000
50 5PY 0.04367 0.00000 0.01161 0.02285 -0.00330
51 5PZ 0.00205 0.00000 -0.00296 0.00613 0.00218
52 6D 0 0.00041 0.00000 0.00110 -0.00056 -0.00025
53 6D+1 0.00000 -0.00874 0.00000 0.00000 0.00000
54 6D-1 -0.01521 0.00000 -0.00203 -0.00767 -0.00058
55 6D+2 0.00094 0.00000 0.00143 -0.00055 -0.00023
56 6D-2 0.00000 0.01541 0.00000 0.00000 0.00000
57 5 S 1S 0.00918 0.00000 -0.00165 -0.00096 0.00109
58 2S -0.03024 0.00000 0.00347 0.00609 -0.00432
59 3S 0.06093 0.00000 -0.01804 0.00005 0.00639
60 4S -0.01156 0.00000 0.00355 -0.03239 0.01019
61 5PX 0.00000 -0.02967 0.00000 0.00000 0.00000
62 5PY -0.08325 0.00000 0.05103 -0.03315 -0.00596
63 5PZ 0.07008 0.00000 -0.03084 0.02843 -0.00318
64 6PX 0.00000 0.06736 0.00000 0.00000 0.00000
65 6PY 0.18731 0.00000 -0.10997 0.07536 0.01318
66 6PZ -0.16068 0.00000 0.06657 -0.06681 0.00705
67 7PX 0.00000 0.04275 0.00000 0.00000 0.00000
68 7PY 0.09065 0.00000 -0.05319 0.03727 0.00661
69 7PZ -0.12289 0.00000 0.04251 -0.05091 0.00573
70 8D 0 -0.00531 0.00000 -0.00861 -0.00221 0.00030
71 8D+1 0.00000 -0.01070 0.00000 0.00000 0.00000
72 8D-1 -0.03252 0.00000 0.02786 -0.01248 -0.00323
73 8D+2 -0.02374 0.00000 0.00185 -0.00952 0.00080
74 8D-2 0.00000 0.03701 0.00000 0.00000 0.00000
75 6 H 1S 0.09335 0.00000 0.11410 0.04511 -0.00704
76 2S 0.02360 0.00000 0.04155 0.01184 -0.00372
77 3PX 0.00000 0.01029 0.00000 0.00000 0.00000
78 3PY -0.00866 0.00000 -0.00677 -0.00390 0.00008
79 3PZ 0.00667 0.00000 -0.00341 0.00238 0.00000
80 7 H 1S 0.01733 0.00000 -0.01959 0.01351 0.00343
81 2S 0.01143 0.00000 -0.01050 0.00690 0.00126
82 3PX 0.00000 -0.00551 0.00000 0.00000 0.00000
83 3PY 0.00005 0.00000 0.00011 0.00035 0.00017
84 3PZ 0.00109 0.00000 0.00039 -0.00001 -0.00034
85 8 H 1S 0.04381 0.00000 0.01607 0.02444 0.01199
86 2S 0.03465 0.00000 0.00184 0.01577 0.00362
87 3PX 0.00000 0.00764 0.00000 0.00000 0.00000
88 3PY -0.00346 0.00000 -0.00290 -0.00217 -0.00031
89 3PZ -0.00632 0.00000 0.00035 -0.00213 0.00111
90 9 H 1S -0.02210 0.00000 -0.01164 -0.02714 -0.00101
91 2S -0.01894 0.00000 -0.01003 -0.01528 -0.00051
92 3PX 0.00000 -0.00241 0.00000 0.00000 0.00000
93 3PY 0.00019 0.00000 0.00007 -0.00041 -0.00019
94 3PZ 0.00121 0.00000 0.00030 -0.00042 0.00005
11 12 13 14 15
11 6D+1 0.00220
12 6D-1 0.00000 0.00382
13 6D+2 0.00000 0.00018 0.00094
14 6D-2 0.00005 0.00000 0.00000 0.00122
15 2 C 1S 0.00000 0.00128 0.00059 0.00000 2.06234
16 2S 0.00000 -0.00265 -0.00165 0.00000 -0.11229
17 3S 0.00000 -0.00090 -0.00129 0.00000 -0.14015
18 4PX 0.00272 0.00000 0.00000 0.00020 0.00000
19 4PY 0.00000 -0.00084 -0.00688 0.00000 0.00159
20 4PZ 0.00000 0.00038 -0.00590 0.00000 0.00957
21 5PX 0.00329 0.00000 0.00000 0.00251 0.00000
22 5PY 0.00000 0.00073 -0.00232 0.00000 -0.01820
23 5PZ 0.00000 0.00231 -0.00285 0.00000 0.00376
24 6D 0 0.00000 0.00054 0.00027 0.00000 -0.00416
25 6D+1 0.00188 0.00000 0.00000 -0.00042 0.00000
26 6D-1 0.00000 -0.00123 -0.00050 0.00000 -0.00060
27 6D+2 0.00000 0.00050 0.00058 0.00000 0.00327
28 6D-2 0.00042 0.00000 0.00000 -0.00052 0.00000
29 3 C 1S 0.00000 -0.00622 0.00025 0.00000 -0.00442
30 2S 0.00000 0.01180 0.00099 0.00000 0.00907
31 3S 0.00000 0.01085 0.00325 0.00000 -0.00315
32 4PX -0.02151 0.00000 0.00000 -0.01184 0.00000
33 4PY 0.00000 -0.01004 0.00816 0.00000 -0.01001
34 4PZ 0.00000 0.01836 -0.00311 0.00000 0.00829
35 5PX -0.01693 0.00000 0.00000 -0.00749 0.00000
36 5PY 0.00000 -0.00530 0.00223 0.00000 -0.00400
37 5PZ 0.00000 0.00953 0.00014 0.00000 0.00322
38 6D 0 0.00000 -0.00118 0.00006 0.00000 0.00069
39 6D+1 -0.00088 0.00000 0.00000 -0.00123 0.00000
40 6D-1 0.00000 0.00214 -0.00023 0.00000 0.00343
41 6D+2 0.00000 -0.00126 0.00026 0.00000 0.00070
42 6D-2 0.00061 0.00000 0.00000 -0.00038 0.00000
43 4 C 1S 0.00000 -0.00351 0.00041 0.00000 0.01753
44 2S 0.00000 0.00748 -0.00141 0.00000 -0.03633
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86 2S 0.00000 0.00003 -0.00136 0.00000 -0.01642
87 3PX -0.00047 0.00000 0.00000 0.00103 0.00000
88 3PY 0.00000 -0.00038 0.00012 0.00000 -0.00222
89 3PZ 0.00000 0.00018 0.00017 0.00000 -0.00253
90 9 H 1S 0.00000 -0.00152 -0.00207 0.00000 -0.01449
91 2S 0.00000 -0.00003 -0.00136 0.00000 -0.01215
92 3PX -0.00047 0.00000 0.00000 -0.00103 0.00000
93 3PY 0.00000 -0.00038 -0.00012 0.00000 0.00008
94 3PZ 0.00000 -0.00018 0.00017 0.00000 -0.00004
76 77 78 79 80
76 2S 0.03596
77 3PX 0.00000 0.00049
78 3PY -0.00827 0.00000 0.00271
79 3PZ -0.00273 0.00000 0.00070 0.00044
80 7 H 1S -0.01152 0.00000 -0.00058 0.00068 0.37680
81 2S -0.00475 0.00000 0.00044 0.00046 0.11143
82 3PX 0.00000 -0.00020 0.00000 0.00000 0.00000
83 3PY -0.00044 0.00000 -0.00018 -0.00001 0.03056
84 3PZ 0.00046 0.00000 0.00001 0.00006 -0.00891
85 8 H 1S -0.02208 0.00000 -0.00077 0.00245 -0.01449
86 2S -0.01025 0.00000 0.00045 0.00159 -0.01215
87 3PX 0.00000 0.00038 0.00000 0.00000 0.00000
88 3PY -0.00041 0.00000 0.00018 -0.00004 -0.00008
89 3PZ -0.00196 0.00000 -0.00004 -0.00003 -0.00004
90 9 H 1S -0.01102 0.00000 0.00010 -0.00010 -0.02292
91 2S -0.00614 0.00000 0.00047 0.00001 -0.01642
92 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000
93 3PY 0.00005 0.00000 0.00003 -0.00001 0.00222
94 3PZ -0.00056 0.00000 -0.00006 0.00000 -0.00253
81 82 83 84 85
81 2S 0.03596
82 3PX 0.00000 0.00049
83 3PY 0.00827 0.00000 0.00271
84 3PZ -0.00273 0.00000 -0.00070 0.00044
85 8 H 1S -0.01102 0.00000 -0.00010 -0.00010 0.38050
86 2S -0.00614 0.00000 -0.00047 0.00001 0.13075
87 3PX 0.00000 -0.00006 0.00000 0.00000 0.00000
88 3PY -0.00005 0.00000 0.00003 0.00001 -0.01718
89 3PZ -0.00056 0.00000 0.00006 0.00000 0.02466
90 9 H 1S -0.02208 0.00000 0.00077 0.00245 -0.01889
91 2S -0.01025 0.00000 -0.00045 0.00159 -0.01661
92 3PX 0.00000 0.00038 0.00000 0.00000 0.00000
93 3PY 0.00041 0.00000 0.00018 0.00004 -0.00259
94 3PZ -0.00196 0.00000 0.00004 -0.00003 0.00196
86 87 88 89 90
86 2S 0.04899
87 3PX 0.00000 0.00047
88 3PY -0.00534 0.00000 0.00105
89 3PZ 0.00754 0.00000 -0.00111 0.00193
90 9 H 1S -0.01661 0.00000 0.00259 0.00196 0.38050
91 2S -0.00858 0.00000 0.00197 0.00035 0.13075
92 3PX 0.00000 0.00019 0.00000 0.00000 0.00000
93 3PY -0.00197 0.00000 -0.00005 0.00000 0.01718
94 3PZ 0.00035 0.00000 0.00000 0.00019 0.02466
91 92 93 94
91 2S 0.04899
92 3PX 0.00000 0.00047
93 3PY 0.00534 0.00000 0.00105
94 3PZ 0.00754 0.00000 0.00111 0.00193
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06234
2 2S -0.02315 0.30080
3 3S -0.02517 0.19953 0.22717
4 4PX 0.00000 0.00000 0.00000 0.33526
5 4PY 0.00000 0.00000 0.00000 0.00000 0.37441
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.14244 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08439
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 0.00008 0.00000 0.00000
16 2S 0.00000 -0.00004 -0.00149 0.00000 -0.00021
17 3S 0.00008 -0.00149 -0.00747 0.00000 -0.00421
18 4PX 0.00000 0.00000 0.00000 -0.00020 0.00000
19 4PY 0.00000 -0.00021 -0.00421 0.00000 -0.00074
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00541 0.00000
22 5PY 0.00032 -0.00465 -0.01507 0.00000 -0.00660
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00002 0.00014 0.00000 0.00016
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 0.00003 0.00008 0.00000 0.00023
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.00070 -0.00020 0.00000 -0.00041
30 2S -0.00070 0.01370 0.00526 0.00000 0.00603
31 3S 0.00048 -0.00278 -0.02734 0.00000 -0.00014
32 4PX 0.00000 0.00000 0.00000 0.02864 0.00000
33 4PY -0.00050 0.00695 0.00421 0.00000 -0.00120
34 4PZ -0.00272 0.03882 0.02813 0.00000 0.01610
35 5PX 0.00000 0.00000 0.00000 0.04391 0.00000
36 5PY -0.00072 0.00682 0.00633 0.00000 -0.00149
37 5PZ -0.00109 0.01408 0.00759 0.00000 0.00085
38 6D 0 -0.00056 0.00348 0.00127 0.00000 0.00407
39 6D+1 0.00000 0.00000 0.00000 0.00580 0.00000
40 6D-1 -0.00038 0.00285 0.00096 0.00000 0.00073
41 6D+2 0.00002 -0.00014 -0.00009 0.00000 0.00059
42 6D-2 0.00000 0.00000 0.00000 0.00101 0.00000
43 4 C 1S 0.00000 0.00000 0.00009 0.00000 0.00000
44 2S 0.00000 -0.00016 -0.00168 0.00000 -0.00037
45 3S -0.00003 0.00045 0.00337 0.00000 -0.00232
46 4PX 0.00000 0.00000 0.00000 -0.00010 0.00000
47 4PY 0.00000 -0.00033 -0.00306 0.00000 -0.00038
48 4PZ 0.00000 -0.00017 -0.00222 0.00000 -0.00035
49 5PX 0.00000 0.00000 0.00000 -0.00260 0.00000
50 5PY 0.00011 -0.00158 -0.00333 0.00000 -0.00232
51 5PZ 0.00006 -0.00099 -0.00224 0.00000 0.00017
52 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
54 6D-1 0.00000 0.00024 0.00047 0.00000 0.00024
55 6D+2 0.00000 0.00004 0.00005 0.00000 0.00015
56 6D-2 0.00000 0.00000 0.00000 0.00021 0.00000
57 5 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00001
58 2S 0.00000 -0.00007 0.00092 0.00000 -0.00039
59 3S -0.00008 0.00164 -0.00265 0.00000 0.00717
60 4S 0.00074 -0.00976 -0.02883 0.00000 0.00318
61 5PX 0.00000 0.00000 0.00000 -0.00011 0.00000
62 5PY 0.00000 -0.00027 -0.00122 0.00000 -0.00061
63 5PZ 0.00000 -0.00027 -0.00085 0.00000 -0.00070
64 6PX 0.00000 0.00000 0.00000 0.00560 0.00000
65 6PY -0.00047 0.01099 0.02266 0.00000 0.01539
66 6PZ -0.00043 0.01097 0.01642 0.00000 0.02123
67 7PX 0.00000 0.00000 0.00000 0.01039 0.00000
68 7PY -0.00094 0.00996 0.02089 0.00000 0.00295
69 7PZ -0.00117 0.01465 0.02295 0.00000 0.01678
70 8D 0 -0.00002 0.00033 0.00013 0.00000 0.00281
71 8D+1 0.00000 0.00000 0.00000 0.00160 0.00000
72 8D-1 -0.00050 0.00648 0.00559 0.00000 0.00714
73 8D+2 -0.00011 0.00139 0.00094 0.00000 0.00010
74 8D-2 0.00000 0.00000 0.00000 0.00398 0.00000
75 6 H 1S -0.00463 0.05629 0.05734 0.00000 0.12272
76 2S -0.00126 0.01398 0.01424 0.00000 0.02118
77 3PX 0.00000 0.00000 0.00000 0.00296 0.00000
78 3PY -0.00109 0.00745 0.00360 0.00000 0.00805
79 3PZ -0.00008 0.00059 0.00021 0.00000 0.00143
80 7 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000
81 2S 0.00000 0.00002 0.00052 0.00000 0.00021
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 8 H 1S 0.00001 -0.00067 -0.00621 0.00000 0.00001
86 2S 0.00027 -0.00364 -0.00860 0.00000 -0.00001
87 3PX 0.00000 0.00000 0.00000 0.00004 0.00000
88 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00002
89 3PZ 0.00000 0.00004 -0.00010 0.00000 0.00000
90 9 H 1S 0.00000 0.00000 0.00030 0.00000 0.00000
91 2S -0.00001 0.00022 0.00147 0.00000 0.00024
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.38646
7 5PX 0.00000 0.21983
8 5PY 0.00000 0.00000 0.07686
9 5PZ 0.08092 0.00000 0.00000 0.06322
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00167
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 0.00032 0.00000 0.00000
16 2S 0.00000 0.00000 -0.00465 0.00000 0.00002
17 3S 0.00000 0.00000 -0.01507 0.00000 0.00014
18 4PX 0.00000 -0.00541 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00660 0.00000 0.00016
20 4PZ -0.00001 0.00000 0.00000 -0.00040 0.00000
21 5PX 0.00000 -0.02711 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.01338 0.00000 0.00030
23 5PZ -0.00040 0.00000 0.00000 -0.00115 0.00000
24 6D 0 0.00000 0.00000 0.00030 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00016 0.00000
27 6D+2 0.00000 0.00000 0.00026 0.00000 0.00001
28 6D-2 0.00000 -0.00017 0.00000 0.00000 0.00000
29 3 C 1S -0.00262 0.00000 0.00000 -0.00216 -0.00045
30 2S 0.03577 0.00000 0.00123 0.02202 0.00282
31 3S 0.02562 0.00000 -0.00536 0.01851 0.00073
32 4PX 0.00000 0.04677 0.00000 0.00000 0.00000
33 4PY 0.02098 0.00000 -0.00397 0.00838 0.00345
34 4PZ 0.06693 0.00000 0.00726 0.00930 0.00035
35 5PX 0.00000 0.08781 0.00000 0.00000 0.00000
36 5PY 0.00326 0.00000 -0.00566 0.00285 0.00057
37 5PZ 0.00969 0.00000 0.00009 -0.00360 0.00000
38 6D 0 0.00123 0.00000 0.00101 -0.00036 -0.00014
39 6D+1 0.00000 0.00396 0.00000 0.00000 0.00000
40 6D-1 0.00480 0.00000 0.00040 0.00027 -0.00007
41 6D+2 -0.00001 0.00000 0.00041 -0.00003 -0.00007
42 6D-2 0.00000 0.00087 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00032 0.00008 0.00000
44 2S -0.00012 0.00000 -0.00458 -0.00122 0.00001
45 3S -0.00139 0.00000 -0.00413 -0.00256 0.00001
46 4PX 0.00000 -0.00301 0.00000 0.00000 0.00000
47 4PY -0.00069 0.00000 -0.00309 -0.00370 -0.00002
48 4PZ 0.00005 0.00000 -0.00154 -0.00028 -0.00004
49 5PX 0.00000 -0.01441 0.00000 0.00000 0.00000
50 5PY -0.00481 0.00000 -0.00284 -0.00708 -0.00010
51 5PZ -0.00004 0.00000 0.00092 0.00020 -0.00014
52 6D 0 0.00000 0.00000 -0.00003 -0.00004 0.00001
53 6D+1 0.00000 -0.00042 0.00000 0.00000 0.00000
54 6D-1 0.00036 0.00000 0.00022 0.00020 0.00001
55 6D+2 0.00002 0.00000 0.00006 -0.00004 0.00000
56 6D-2 0.00000 0.00114 0.00000 0.00000 0.00000
57 5 S 1S 0.00001 0.00000 0.00003 -0.00001 0.00000
58 2S -0.00033 0.00000 -0.00038 0.00065 -0.00005
59 3S 0.00645 0.00000 0.00628 0.00002 0.00032
60 4S -0.00151 0.00000 -0.00145 -0.01286 0.00032
61 5PX 0.00000 -0.00063 0.00000 0.00000 0.00000
62 5PY -0.00089 0.00000 -0.00060 -0.00107 -0.00009
63 5PZ -0.00057 0.00000 -0.00100 -0.00029 0.00000
64 6PX 0.00000 0.01298 0.00000 0.00000 0.00000
65 6PY 0.02678 0.00000 0.00549 0.01780 0.00175
66 6PZ 0.01412 0.00000 0.01572 0.00248 0.00030
67 7PX 0.00000 0.01968 0.00000 0.00000 0.00000
68 7PY 0.01637 0.00000 -0.00502 0.01328 0.00074
69 7PZ 0.00318 0.00000 0.01514 -0.00579 0.00059
70 8D 0 0.00020 0.00000 0.00120 0.00028 -0.00006
71 8D+1 0.00000 0.00161 0.00000 0.00000 0.00000
72 8D-1 0.00537 0.00000 0.00107 0.00036 0.00008
73 8D+2 0.00317 0.00000 -0.00011 0.00090 -0.00014
74 8D-2 0.00000 0.00573 0.00000 0.00000 0.00000
75 6 H 1S 0.01006 0.00000 0.06196 0.00681 0.00112
76 2S 0.00132 0.00000 0.02117 0.00168 0.00011
77 3PX 0.00000 0.00305 0.00000 0.00000 0.00000
78 3PY 0.00144 0.00000 -0.00008 0.00031 0.00000
79 3PZ 0.00123 0.00000 0.00027 0.00065 0.00000
80 7 H 1S 0.00000 0.00000 0.00035 0.00002 0.00000
81 2S 0.00001 0.00000 0.00121 0.00007 -0.00001
82 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 8 H 1S -0.00131 0.00000 0.00016 -0.00648 0.00071
86 2S -0.00411 0.00000 0.00003 -0.00720 0.00032
87 3PX 0.00000 0.00047 0.00000 0.00000 0.00000
88 3PY -0.00001 0.00000 -0.00018 -0.00002 0.00000
89 3PZ 0.00025 0.00000 0.00000 0.00042 0.00010
90 9 H 1S 0.00000 0.00000 0.00025 0.00050 0.00000
91 2S 0.00022 0.00000 0.00113 0.00145 0.00000
92 3PX 0.00000 -0.00001 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 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00220
12 6D-1 0.00000 0.00382
13 6D+2 0.00000 0.00000 0.00094
14 6D-2 0.00000 0.00000 0.00000 0.00122
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06234
16 2S 0.00000 0.00000 0.00003 0.00000 -0.02315
17 3S 0.00000 0.00000 0.00008 0.00000 -0.02517
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00023 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00017 0.00000
22 5PY 0.00000 0.00000 0.00026 0.00000 0.00000
23 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00003 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00004 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00001 0.00000
29 3 C 1S 0.00000 -0.00039 0.00000 0.00000 0.00000
30 2S 0.00000 0.00244 -0.00004 0.00000 0.00000
31 3S 0.00000 0.00095 -0.00006 0.00000 -0.00003
32 4PX 0.00530 0.00000 0.00000 0.00121 0.00000
33 4PY 0.00000 0.00105 0.00060 0.00000 0.00000
34 4PZ 0.00000 0.00440 0.00022 0.00000 0.00000
35 5PX 0.00361 0.00000 0.00000 0.00066 0.00000
36 5PY 0.00000 0.00087 0.00017 0.00000 0.00011
37 5PZ 0.00000 0.00030 0.00000 0.00000 0.00006
38 6D 0 0.00000 -0.00026 -0.00001 0.00000 0.00000
39 6D+1 0.00030 0.00000 0.00000 0.00026 0.00000
40 6D-1 0.00000 -0.00034 -0.00004 0.00000 0.00000
41 6D+2 0.00000 -0.00019 0.00002 0.00000 0.00000
42 6D-2 -0.00013 0.00000 0.00000 -0.00003 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2S 0.00000 0.00022 0.00003 0.00000 -0.00070
45 3S 0.00000 0.00043 0.00004 0.00000 0.00048
46 4PX 0.00010 0.00000 0.00000 0.00001 0.00000
47 4PY 0.00000 0.00064 0.00021 0.00000 -0.00050
48 4PZ 0.00000 0.00004 -0.00001 0.00000 -0.00272
49 5PX 0.00052 0.00000 0.00000 -0.00012 0.00000
50 5PY 0.00000 0.00044 0.00012 0.00000 -0.00072
51 5PZ 0.00000 0.00002 -0.00008 0.00000 -0.00109
52 6D 0 0.00000 0.00002 0.00000 0.00000 -0.00056
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00007 0.00003 0.00000 -0.00038
55 6D+2 0.00000 0.00005 0.00000 0.00000 0.00002
56 6D-2 0.00003 0.00000 0.00000 0.00002 0.00000
57 5 S 1S 0.00000 0.00001 0.00000 0.00000 0.00000
58 2S 0.00000 -0.00045 -0.00002 0.00000 0.00000
59 3S 0.00000 0.00333 0.00012 0.00000 -0.00008
60 4S 0.00000 0.00140 -0.00038 0.00000 0.00074
61 5PX -0.00009 0.00000 0.00000 -0.00006 0.00000
62 5PY 0.00000 -0.00025 0.00000 0.00000 0.00000
63 5PZ 0.00000 -0.00025 -0.00013 0.00000 0.00000
64 6PX 0.00265 0.00000 0.00000 0.00172 0.00000
65 6PY 0.00000 0.00347 0.00000 0.00000 -0.00047
66 6PZ 0.00000 0.00340 0.00205 0.00000 -0.00043
67 7PX 0.00329 0.00000 0.00000 0.00165 0.00000
68 7PY 0.00000 0.00026 0.00002 0.00000 -0.00094
69 7PZ 0.00000 0.00028 0.00070 0.00000 -0.00117
70 8D 0 0.00000 0.00002 0.00013 0.00000 -0.00002
71 8D+1 0.00003 0.00000 0.00000 0.00030 0.00000
72 8D-1 0.00000 0.00071 0.00002 0.00000 -0.00050
73 8D+2 0.00000 0.00013 0.00002 0.00000 -0.00011
74 8D-2 -0.00020 0.00000 0.00000 0.00019 0.00000
75 6 H 1S 0.00000 0.00181 0.00241 0.00000 0.00000
76 2S 0.00000 0.00016 0.00013 0.00000 0.00000
77 3PX -0.00004 0.00000 0.00000 -0.00030 0.00000
78 3PY 0.00000 0.00005 0.00006 0.00000 0.00000
79 3PZ 0.00000 -0.00035 0.00000 0.00000 0.00000
80 7 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00463
81 2S 0.00000 0.00000 -0.00001 0.00000 -0.00126
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY 0.00000 0.00000 0.00000 0.00000 -0.00109
84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00008
85 8 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000
86 2S 0.00000 0.00004 0.00000 0.00000 -0.00001
87 3PX 0.00002 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001
91 2S 0.00000 -0.00002 0.00000 0.00000 0.00027
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
16 17 18 19 20
16 2S 0.30080
17 3S 0.19953 0.22717
18 4PX 0.00000 0.00000 0.33526
19 4PY 0.00000 0.00000 0.00000 0.37441
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.38646
21 5PX 0.00000 0.00000 0.14244 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.08439 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.08092
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00009 0.00000 0.00000 0.00000
30 2S -0.00016 -0.00168 0.00000 -0.00037 -0.00012
31 3S 0.00045 0.00337 0.00000 -0.00232 -0.00139
32 4PX 0.00000 0.00000 -0.00010 0.00000 0.00000
33 4PY -0.00033 -0.00306 0.00000 -0.00038 -0.00069
34 4PZ -0.00017 -0.00222 0.00000 -0.00035 0.00005
35 5PX 0.00000 0.00000 -0.00260 0.00000 0.00000
36 5PY -0.00158 -0.00333 0.00000 -0.00232 -0.00481
37 5PZ -0.00099 -0.00224 0.00000 0.00017 -0.00004
38 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
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69 7PZ -0.00004 0.00000 0.00039 -0.00580 -0.01711
70 8D 0 0.00000 0.00000 0.00000 0.00005 -0.00022
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00001 0.00000 0.00000 0.00003 -0.00042
73 8D+2 0.00000 0.00000 0.00000 -0.00001 -0.00003
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.00014 0.00000 0.00000 0.00000 0.00024
76 2S 0.00011 0.00000 0.00000 0.00013 0.00086
77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 3PY 0.00000 0.00000 0.00000 0.00000 0.00001
79 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000
80 7 H 1S 0.00000 0.00000 0.00000 -0.00052 -0.00248
81 2S -0.00001 0.00000 0.00016 -0.00218 -0.00228
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY 0.00000 0.00000 0.00000 -0.00002 -0.00016
84 3PZ 0.00000 0.00000 0.00000 0.00003 0.00011
85 8 H 1S -0.00013 0.00000 0.00000 -0.00045 -0.00643
86 2S -0.00003 0.00000 0.00019 -0.00262 -0.00952
87 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
88 3PY -0.00008 0.00000 0.00000 0.00004 0.00000
89 3PZ -0.00001 0.00000 0.00000 -0.00002 -0.00016
90 9 H 1S 0.00001 0.00000 -0.00448 0.05293 0.06861
91 2S -0.00009 0.00000 -0.00126 0.01332 0.02454
92 3PX 0.00000 0.00001 0.00000 0.00000 0.00000
93 3PY 0.00002 0.00000 -0.00038 0.00255 0.00144
94 3PZ 0.00001 0.00000 -0.00081 0.00549 0.00275
46 47 48 49 50
46 4PX 0.31636
47 4PY 0.00000 0.39439
48 4PZ 0.00000 0.00000 0.39221
49 5PX 0.12331 0.00000 0.00000 0.17437
50 5PY 0.00000 0.07252 0.00000 0.00000 0.05226
51 5PZ 0.00000 0.00000 0.06483 0.00000 0.00000
52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000
58 2S 0.00000 0.00000 0.00000 0.00000 0.00003
59 3S 0.00000 -0.00003 -0.00020 0.00000 -0.00034
60 4S 0.00000 -0.00053 -0.00098 0.00000 -0.00103
61 5PX 0.00000 0.00000 0.00000 0.00016 0.00000
62 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00004
64 6PX -0.00019 0.00000 0.00000 -0.00483 0.00000
65 6PY 0.00000 0.00000 -0.00024 0.00000 0.00037
66 6PZ 0.00000 -0.00009 -0.00101 0.00000 -0.00084
67 7PX -0.00474 0.00000 0.00000 -0.02356 0.00000
68 7PY 0.00000 -0.00018 -0.00149 0.00000 0.00089
69 7PZ 0.00000 -0.00075 -0.00886 0.00000 -0.00163
70 8D 0 0.00000 -0.00009 0.00039 0.00000 -0.00023
71 8D+1 0.00008 0.00000 0.00000 0.00043 0.00000
72 8D-1 0.00000 0.00000 0.00010 0.00000 0.00013
73 8D+2 0.00000 -0.00001 -0.00003 0.00000 -0.00003
74 8D-2 0.00005 0.00000 0.00000 0.00043 0.00000
75 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00066
76 2S 0.00000 0.00040 0.00003 0.00000 0.00182
77 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
78 3PY 0.00000 0.00000 0.00000 0.00000 0.00002
79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7 H 1S 0.00000 -0.00062 -0.00075 0.00000 -0.00037
81 2S 0.00000 -0.00247 -0.00086 0.00000 -0.00281
82 3PX 0.00003 0.00000 0.00000 0.00040 0.00000
83 3PY 0.00000 0.00003 -0.00004 0.00000 0.00012
84 3PZ 0.00000 0.00003 0.00008 0.00000 0.00006
85 8 H 1S 0.00000 -0.00115 -0.00017 0.00000 -0.00584
86 2S 0.00000 -0.00338 -0.00105 0.00000 -0.00541
87 3PX 0.00002 0.00000 0.00000 0.00018 0.00000
88 3PY 0.00000 0.00016 0.00000 0.00000 0.00032
89 3PZ 0.00000 -0.00004 0.00001 0.00000 -0.00022
90 9 H 1S 0.00000 0.04179 0.09141 0.00000 0.01806
91 2S 0.00000 0.00832 0.01840 0.00000 0.00724
92 3PX 0.00279 0.00000 0.00000 0.00265 0.00000
93 3PY 0.00000 -0.00001 0.00447 0.00000 0.00011
94 3PZ 0.00000 0.00459 0.00233 0.00000 0.00060
51 52 53 54 55
51 5PZ 0.04536
52 6D 0 0.00000 0.00238
53 6D+1 0.00000 0.00000 0.00168
54 6D-1 0.00000 0.00000 0.00000 0.00336
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00142
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 S 1S -0.00001 0.00000 0.00000 0.00000 0.00000
58 2S 0.00019 0.00000 0.00000 0.00000 0.00000
59 3S -0.00210 0.00006 0.00000 0.00002 0.00000
60 4S 0.00082 -0.00003 0.00000 0.00000 -0.00001
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00014 0.00000 0.00000 0.00000 0.00000
63 5PZ 0.00040 0.00000 0.00000 0.00000 0.00000
64 6PX 0.00000 0.00000 0.00004 0.00000 0.00000
65 6PY -0.00307 0.00012 0.00000 -0.00001 0.00001
66 6PZ -0.00903 0.00043 0.00000 0.00016 -0.00002
67 7PX 0.00000 0.00000 0.00013 0.00000 0.00000
68 7PY -0.00430 0.00022 0.00000 -0.00030 0.00004
69 7PZ -0.01719 0.00067 0.00000 0.00036 -0.00004
70 8D 0 0.00023 0.00008 0.00000 0.00003 0.00000
71 8D+1 0.00000 0.00000 0.00003 0.00000 0.00000
72 8D-1 -0.00056 0.00011 0.00000 0.00000 0.00001
73 8D+2 -0.00009 0.00000 0.00000 0.00000 0.00000
74 8D-2 0.00000 0.00000 0.00002 0.00000 0.00000
75 6 H 1S -0.00008 0.00000 0.00000 0.00000 0.00000
76 2S -0.00009 0.00000 0.00000 0.00000 -0.00001
77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 3PY -0.00001 0.00000 0.00000 0.00000 0.00000
79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7 H 1S -0.00149 -0.00012 0.00000 0.00046 0.00014
81 2S 0.00032 -0.00010 0.00000 0.00026 0.00011
82 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
83 3PY -0.00015 0.00000 0.00000 0.00004 0.00000
84 3PZ 0.00017 0.00000 0.00000 0.00004 0.00001
85 8 H 1S 0.00095 -0.00001 0.00000 0.00052 0.00001
86 2S -0.00028 -0.00004 0.00000 0.00038 -0.00009
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00004 0.00001 0.00000 0.00004 0.00002
89 3PZ -0.00003 0.00000 0.00000 0.00000 0.00001
90 9 H 1S 0.03771 0.00178 0.00000 0.00576 -0.00013
91 2S 0.01463 0.00013 0.00000 0.00054 -0.00003
92 3PX 0.00000 0.00000 -0.00029 0.00000 0.00000
93 3PY 0.00055 -0.00008 0.00000 -0.00005 -0.00008
94 3PZ -0.00023 -0.00013 0.00000 0.00007 -0.00001
56 57 58 59 60
56 6D-2 0.00144
57 5 S 1S 0.00000 2.16794
58 2S 0.00000 -0.16915 2.31184
59 3S 0.00000 -0.00257 -0.03473 0.47776
60 4S 0.00000 0.00388 -0.10287 0.43067 0.63805
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 6PX -0.00002 0.00000 0.00000 0.00000 0.00000
65 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 7PX -0.00017 0.00000 0.00000 0.00000 0.00000
68 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.00000 0.00000 0.00000 -0.00032 -0.00323
76 2S 0.00000 -0.00001 0.00015 -0.00119 -0.00277
77 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011
79 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001
80 7 H 1S 0.00000 0.00000 0.00000 -0.00032 -0.00323
81 2S 0.00000 -0.00001 0.00015 -0.00119 -0.00277
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011
84 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001
85 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009
86 2S 0.00000 0.00000 0.00000 0.00004 0.00012
87 3PX 0.00001 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 0.00001
90 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009
91 2S 0.00000 0.00000 0.00000 0.00004 0.00012
92 3PX -0.00002 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 0.00001
61 62 63 64 65
61 5PX 2.09752
62 5PY 0.00000 2.06101
63 5PZ 0.00000 0.00000 2.08644
64 6PX -0.07842 0.00000 0.00000 0.59324
65 6PY 0.00000 -0.04896 0.00000 0.00000 0.38395
66 6PZ 0.00000 0.00000 -0.06878 0.00000 0.00000
67 7PX -0.02062 0.00000 0.00000 0.33397 0.00000
68 7PY 0.00000 -0.00734 0.00000 0.00000 0.11427
69 7PZ 0.00000 0.00000 -0.01437 0.00000 0.00000
70 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00092
76 2S 0.00000 0.00014 0.00003 0.00000 -0.00369
77 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
78 3PY 0.00000 0.00000 0.00000 0.00000 0.00002
79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004
80 7 H 1S 0.00000 0.00001 0.00000 0.00000 -0.00092
81 2S 0.00000 0.00014 0.00003 0.00000 -0.00369
82 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
83 3PY 0.00000 0.00000 0.00000 0.00000 0.00002
84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004
85 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
86 2S 0.00000 0.00000 -0.00001 0.00000 0.00009
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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00000 -0.00001 0.00000 0.00009
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
66 67 68 69 70
66 6PZ 0.52085
67 7PX 0.00000 0.49201
68 7PY 0.00000 0.00000 0.08898
69 7PZ 0.22964 0.00000 0.00000 0.26638
70 8D 0 0.00000 0.00000 0.00000 0.00000 0.00357
71 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 6 H 1S -0.00020 0.00000 -0.00685 -0.00151 0.00015
76 2S -0.00093 0.00000 -0.00750 -0.00227 0.00014
77 3PX 0.00000 0.00010 0.00000 0.00000 0.00000
78 3PY -0.00001 0.00000 -0.00006 -0.00005 0.00001
79 3PZ 0.00001 0.00000 0.00018 -0.00006 0.00000
80 7 H 1S -0.00020 0.00000 -0.00685 -0.00151 0.00015
81 2S -0.00093 0.00000 -0.00750 -0.00227 0.00014
82 3PX 0.00000 0.00010 0.00000 0.00000 0.00000
83 3PY -0.00001 0.00000 -0.00006 -0.00005 0.00001
84 3PZ 0.00001 0.00000 0.00018 -0.00006 0.00000
85 8 H 1S 0.00000 0.00000 0.00017 0.00076 0.00000
86 2S 0.00041 0.00000 0.00056 0.00289 0.00001
87 3PX 0.00000 -0.00001 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 0.00001 0.00000
90 9 H 1S 0.00000 0.00000 0.00017 0.00076 0.00000
91 2S 0.00041 0.00000 0.00056 0.00289 0.00001
92 3PX 0.00000 -0.00001 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 0.00001 0.00000
71 72 73 74 75
71 8D+1 0.00332
72 8D-1 0.00000 0.02077
73 8D+2 0.00000 0.00000 0.00465
74 8D-2 0.00000 0.00000 0.00000 0.00758
75 6 H 1S 0.00000 -0.00023 0.00027 0.00000 0.37680
76 2S 0.00000 -0.00042 0.00014 0.00000 0.07631
77 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
78 3PY 0.00000 0.00001 0.00004 0.00000 0.00000
79 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
80 7 H 1S 0.00000 -0.00023 0.00027 0.00000 0.00000
81 2S 0.00000 -0.00042 0.00014 0.00000 -0.00001
82 3PX 0.00000 0.00000 0.00000 0.00001 0.00000
83 3PY 0.00000 0.00001 0.00004 0.00000 0.00000
84 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
85 8 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00007
86 2S 0.00000 0.00000 0.00000 0.00000 -0.00103
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 -0.00001
90 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00000 0.00000 0.00000 -0.00001
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
76 77 78 79 80
76 2S 0.03596
77 3PX 0.00000 0.00049
78 3PY 0.00000 0.00000 0.00271
79 3PZ 0.00000 0.00000 0.00000 0.00044
80 7 H 1S -0.00001 0.00000 0.00000 0.00000 0.37680
81 2S -0.00005 0.00000 0.00000 0.00000 0.07631
82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
83 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
85 8 H 1S -0.00138 0.00000 0.00000 -0.00001 0.00000
86 2S -0.00229 0.00000 -0.00001 -0.00008 -0.00001
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00001 0.00000 0.00000 0.00000 0.00000
89 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000
90 9 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00007
91 2S -0.00010 0.00000 0.00000 0.00000 -0.00103
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 -0.00001
81 82 83 84 85
81 2S 0.03596
82 3PX 0.00000 0.00049
83 3PY 0.00000 0.00000 0.00271
84 3PZ 0.00000 0.00000 0.00000 0.00044
85 8 H 1S -0.00001 0.00000 0.00000 0.00000 0.38050
86 2S -0.00010 0.00000 0.00000 0.00000 0.08954
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 9 H 1S -0.00138 0.00000 0.00000 -0.00001 -0.00005
91 2S -0.00229 0.00000 -0.00001 -0.00008 -0.00102
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001
94 3PZ -0.00010 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.04899
87 3PX 0.00000 0.00047
88 3PY 0.00000 0.00000 0.00105
89 3PZ 0.00000 0.00000 0.00000 0.00193
90 9 H 1S -0.00102 0.00000 -0.00001 0.00000 0.38050
91 2S -0.00190 0.00000 -0.00011 0.00000 0.08954
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00011 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94
91 2S 0.04899
92 3PX 0.00000 0.00047
93 3PY 0.00000 0.00000 0.00105
94 3PZ 0.00000 0.00000 0.00000 0.00193
Gross orbital populations:
1
1 1 C 1S 1.99862
2 2S 0.67175
3 3S 0.51103
4 4PX 0.57338
5 4PY 0.69626
6 4PZ 0.70745
7 5PX 0.49516
8 5PY 0.22580
9 5PZ 0.19712
10 6D 0 0.01535
11 6D+1 0.01760
12 6D-1 0.02827
13 6D+2 0.00790
14 6D-2 0.00658
15 2 C 1S 1.99862
16 2S 0.67175
17 3S 0.51103
18 4PX 0.57338
19 4PY 0.69626
20 4PZ 0.70745
21 5PX 0.49516
22 5PY 0.22580
23 5PZ 0.19712
24 6D 0 0.01535
25 6D+1 0.01760
26 6D-1 0.02827
27 6D+2 0.00790
28 6D-2 0.00658
29 3 C 1S 1.99865
30 2S 0.66427
31 3S 0.44783
32 4PX 0.55311
33 4PY 0.72905
34 4PZ 0.73163
35 5PX 0.44727
36 5PY 0.18925
37 5PZ 0.16070
38 6D 0 0.01992
39 6D+1 0.01141
40 6D-1 0.02795
41 6D+2 0.01073
42 6D-2 0.01239
43 4 C 1S 1.99865
44 2S 0.66427
45 3S 0.44783
46 4PX 0.55311
47 4PY 0.72905
48 4PZ 0.73163
49 5PX 0.44727
50 5PY 0.18925
51 5PZ 0.16070
52 6D 0 0.01992
53 6D+1 0.01141
54 6D-1 0.02795
55 6D+2 0.01073
56 6D-2 0.01239
57 5 S 1S 2.00010
58 2S 2.00574
59 3S 0.90651
60 4S 0.86269
61 5PX 1.99701
62 5PY 1.99532
63 5PZ 1.99650
64 6PX 0.88473
65 6PY 0.64007
66 6PZ 0.81988
67 7PX 0.81887
68 7PY 0.27227
69 7PZ 0.51584
70 8D 0 0.01468
71 8D+1 0.01151
72 8D-1 0.07094
73 8D+2 0.01776
74 8D-2 0.02800
75 6 H 1S 0.75069
76 2S 0.15812
77 3PX 0.00671
78 3PY 0.02221
79 3PZ 0.00505
80 7 H 1S 0.75069
81 2S 0.15812
82 3PX 0.00671
83 3PY 0.02221
84 3PZ 0.00505
85 8 H 1S 0.75672
86 2S 0.18191
87 3PX 0.00632
88 3PY 0.00985
89 3PZ 0.01676
90 9 H 1S 0.75672
91 2S 0.18191
92 3PX 0.00632
93 3PY 0.00985
94 3PZ 0.01676
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.974120 -0.123514 0.591247 -0.068487 0.388185 0.418049
2 C -0.123514 4.974120 -0.068487 0.591247 0.388185 0.002533
3 C 0.591247 -0.068487 4.704995 0.504572 -0.110846 -0.014821
4 C -0.068487 0.591247 0.504572 4.704995 -0.110846 0.003972
5 S 0.388185 0.388185 -0.110846 -0.110846 15.355068 -0.030815
6 H 0.418049 0.002533 -0.014821 0.003972 -0.030815 0.569028
7 H 0.002533 0.418049 0.003972 -0.014821 -0.030815 -0.000066
8 H -0.035626 0.005759 0.427569 -0.034017 0.005157 -0.004983
9 H 0.005759 -0.035626 -0.034017 0.427569 0.005157 -0.000126
7 8 9
1 C 0.002533 -0.035626 0.005759
2 C 0.418049 0.005759 -0.035626
3 C 0.003972 0.427569 -0.034017
4 C -0.014821 -0.034017 0.427569
5 S -0.030815 0.005157 0.005157
6 H -0.000066 -0.004983 -0.000126
7 H 0.569028 -0.000126 -0.004983
8 H -0.000126 0.612037 -0.004209
9 H -0.004983 -0.004209 0.612037
Mulliken charges:
1
1 C -0.152266
2 C -0.152266
3 C -0.004185
4 C -0.004185
5 S 0.141569
6 H 0.057228
7 H 0.057228
8 H 0.028439
9 H 0.028439
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.095038
2 C -0.095038
3 C 0.024254
4 C 0.024254
5 S 0.141569
Electronic spatial extent (au): <R**2>= 400.2679
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.7190 Tot= 0.7190
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -40.8412 YY= -31.3416 ZZ= -34.9170
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.1412 YY= 4.3583 ZZ= 0.7829
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.5714 XYY= 0.0000
XXY= 0.0000 XXZ= 1.9124 XZZ= 0.0000 YZZ= 0.0000
YYZ= 2.4595 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -49.2065 YYYY= -192.9464 ZZZZ= -276.9038 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -50.5409 XXZZ= -61.3103 YYZZ= -76.1874
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.027006509431D+02 E-N=-1.710080418981D+03 KE= 5.512728326611D+02
Symmetry A1 KE= 3.979213061127D+02
Symmetry A2 KE= 2.152518794435D+00
Symmetry B1 KE= 4.034361803529D+01
Symmetry B2 KE= 1.108553897186D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -91.978206 121.177571
2 (B2)--O -11.264016 16.027822
3 (A1)--O -11.263987 16.027905
4 (A1)--O -11.241096 16.022187
5 (B2)--O -11.240101 16.030708
6 (A1)--O -8.982106 18.702524
7 (B2)--O -6.663683 17.577412
8 (A1)--O -6.662674 17.588592
9 (B1)--O -6.660833 17.598686
10 (A1)--O -1.170887 1.613338
11 (A1)--O -0.984802 1.929234
12 (B2)--O -0.983537 1.593888
13 (A1)--O -0.766865 1.561722
14 (B2)--O -0.749389 1.369265
15 (A1)--O -0.696211 1.093649
16 (B2)--O -0.574298 1.274046
17 (A1)--O -0.549090 1.373541
18 (B2)--O -0.524751 1.554554
19 (B1)--O -0.520105 1.091360
20 (A1)--O -0.472113 1.870389
21 (B1)--O -0.343904 1.481763
22 (A2)--O -0.325206 1.076259
23 (B1)--V 0.125965 1.286798
24 (A1)--V 0.193167 0.598956
25 (B2)--V 0.194804 1.152405
26 (A2)--V 0.221383 1.150281
27 (B2)--V 0.232428 0.707857
28 (A1)--V 0.234307 0.750082
29 (B2)--V 0.264146 0.816029
30 (A1)--V 0.286251 1.448622
31 (A1)--V 0.409214 1.127053
32 (B2)--V 0.441984 1.222918
33 (A1)--V 0.543794 1.324011
34 (B2)--V 0.591600 1.406465
35 (A1)--V 0.604291 1.545990
36 (A1)--V 0.647229 1.959697
37 (B1)--V 0.674045 2.224687
38 (A1)--V 0.691096 2.818321
39 (B1)--V 0.696373 1.897213
40 (B2)--V 0.699572 2.245694
41 (A2)--V 0.722710 1.888689
42 (B2)--V 0.724408 2.429982
43 (A1)--V 0.739840 1.926593
44 (B1)--V 0.802971 2.102922
45 (A2)--V 0.805877 2.027232
46 (B2)--V 0.817913 2.061098
47 (B1)--V 0.842951 2.148527
48 (A2)--V 0.867205 1.912647
49 (A1)--V 0.877154 2.169607
50 (B2)--V 0.924592 2.310609
51 (A1)--V 0.937265 2.286256
52 (B2)--V 0.980080 2.381552
53 (A1)--V 0.988583 2.314319
54 (B2)--V 1.081421 2.267090
55 (A1)--V 1.109387 1.959977
56 (B1)--V 1.142719 1.829703
57 (B2)--V 1.167908 1.957097
58 (A1)--V 1.217653 2.238280
59 (B1)--V 1.226666 1.875405
60 (B2)--V 1.250624 2.208556
61 (A2)--V 1.284467 1.908828
62 (A1)--V 1.316297 2.653891
63 (B2)--V 1.355441 2.767295
64 (A1)--V 1.414214 2.220684
65 (A2)--V 1.526500 2.176232
66 (B2)--V 1.535730 2.337830
67 (B1)--V 1.592186 2.187530
68 (A1)--V 1.638670 2.531867
69 (A2)--V 1.747680 2.284991
70 (A1)--V 1.756868 2.574880
71 (A1)--V 1.827002 2.553962
72 (B2)--V 1.846157 2.506089
73 (B1)--V 1.875795 2.434418
74 (A1)--V 1.927981 2.926630
75 (B1)--V 1.943408 2.557468
76 (B2)--V 1.966575 3.160500
77 (A2)--V 2.019328 2.527285
78 (B2)--V 2.028323 2.915156
79 (A1)--V 2.095078 3.409722
80 (B2)--V 2.103894 3.138966
81 (B1)--V 2.224876 2.738679
82 (A2)--V 2.230160 2.866985
83 (A1)--V 2.239750 3.256341
84 (B2)--V 2.274775 3.775232
85 (B2)--V 2.346787 3.301934
86 (A1)--V 2.435696 3.524730
87 (A2)--V 2.465205 3.030987
88 (B2)--V 2.710509 3.937720
89 (A1)--V 2.711415 4.245969
90 (A1)--V 2.761852 4.136276
91 (B2)--V 2.879856 4.698479
92 (B2)--V 2.967435 4.147625
93 (A1)--V 3.075648 4.580257
94 (B2)--V 3.594792 4.987774
Total kinetic energy from orbitals= 5.512728326611D+02
Leave Link 601 at Wed Nov 4 02:04:00 2020, MaxMem= 33554432 cpu: 14.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-3\SP\RCCSD(T)-FC\CC-pVDZ\C4H4S1\LOOS\04-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\thiophene\\0,1\C,0,0.,1.2347955
502,-0.0521685171\C,0,0.,-1.2347955502,-0.0521685171\C,0,0.,0.71106450
64,-1.3139349701\C,0,0.,-0.7110645064,-1.3139349701\S,0,0.,0.,1.149641
1476\H,0,0.,2.2703184791,0.2358928906\H,0,0.,-2.2703184791,0.235892890
6\H,0,0.,1.316381494,-2.2054433431\H,0,0.,-1.316381494,-2.2054433431\\
Version=ES64L-G09RevD.01\State=1-A1\HF=-551.3210023\MP2=-551.98249\MP3
=-552.0104358\MP4D=-552.0283429\MP4DQ=-552.0096755\MP4SDQ=-552.0154985
\CCSD=-552.0154576\CCSD(T)=-552.0458121\RMSD=1.895e-09\PG=C02V [C2(S1)
,SGV(C4H4)]\\@
BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN.
-- JERRY BOATZ
Job cpu time: 0 days 3 hours 48 minutes 59.4 seconds.
File lengths (MBytes): RWF= 151 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Nov 4 02:04:01 2020.
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