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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=cyclopentadiene_MP5.inp
Output=cyclopentadiene_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145056/Gau-6074.inp" -scrdir="/mnt/beegfs/tmpdir/1145056/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6075.
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 MP5/cc-pvdz pop=full unit=au
-------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 16:53:05 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------------
cyclopentadiene
---------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. -2.33113
C 0. 2.22209 -0.56871
C 0. -2.22209 -0.56871
C 0. 1.38514 1.83773
C 0. -1.38514 1.83773
H 1.66131 0. -3.56414
H -1.66131 0. -3.56414
H 0. 4.1655 -1.18117
H 0. -4.1655 -1.18117
H 0. 2.54515 3.51352
H 0. -2.54515 3.51352
NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 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 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11
IAtWgt= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Tue Nov 3 16:53:06 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.233581
2 6 0 0.000000 1.175880 -0.300949
3 6 0 0.000000 -1.175880 -0.300949
4 6 0 0.000000 0.732987 0.972484
5 6 0 0.000000 -0.732987 0.972484
6 1 0 0.879125 0.000000 -1.886063
7 1 0 -0.879125 0.000000 -1.886063
8 1 0 0.000000 2.204290 -0.625046
9 1 0 0.000000 -2.204290 -0.625046
10 1 0 0.000000 1.346833 1.859276
11 1 0 0.000000 -1.346833 1.859276
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.500832 0.000000
3 C 1.500832 2.351760 0.000000
4 C 2.324649 1.348254 2.294647 0.000000
5 C 2.324649 2.294647 1.348254 1.465974 0.000000
6 H 1.094803 2.160588 2.160588 3.079192 3.079192
7 H 1.094803 2.160588 2.160588 3.079192 3.079192
8 H 2.286746 1.078270 3.395672 2.171828 3.343606
9 H 2.286746 3.395672 1.078270 3.343606 2.171828
10 H 3.373385 2.166979 3.321243 1.078521 2.260985
11 H 3.373385 3.321243 2.166979 2.260985 1.078521
6 7 8 9 10
6 H 0.000000
7 H 1.758250 0.000000
8 H 2.687363 2.687363 0.000000
9 H 2.687363 2.687363 4.408580 0.000000
10 H 4.076075 4.076075 2.628134 4.333859 0.000000
11 H 4.076075 4.076075 4.333859 2.628134 2.693666
11
11 H 0.000000
Stoichiometry C5H6
Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)]
Deg. of freedom 10
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2V NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.215616
2 6 0 0.000000 1.175880 0.282985
3 6 0 0.000000 -1.175880 0.282985
4 6 0 0.000000 0.732987 -0.990449
5 6 0 0.000000 -0.732987 -0.990449
6 1 0 -0.879125 0.000000 1.868098
7 1 0 0.879125 0.000000 1.868098
8 1 0 0.000000 2.204290 0.607081
9 1 0 0.000000 -2.204290 0.607081
10 1 0 0.000000 1.346833 -1.877241
11 1 0 0.000000 -1.346833 -1.877241
---------------------------------------------------------------------
Rotational constants (GHZ): 8.4773603 8.2730927 4.2979311
Leave Link 202 at Tue Nov 3 16:53:07 2020, MaxMem= 33554432 cpu: 0.4
(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: 10 primitive shells out of 140 were deleted.
There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
There are 39 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
100 basis functions, 207 primitive gaussians, 105 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 156.8900158762 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= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 16:53:07 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= 100 RedAO= T EigKep= 1.18D-03 NBF= 39 12 17 32
NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 17 32
Leave Link 302 at Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 16.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:53:26 2020, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -193.145994198857
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2)
Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
(A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2)
(A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1)
(B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2)
(A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2)
(B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1)
(A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (B2)
Beta Orbitals:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2)
Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
(A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2)
(A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1)
(B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2)
(A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2)
(B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1)
(A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (B2)
The electronic state of the initial guess is 1-A1.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Leave Link 401 at Tue Nov 3 16:53:40 2020, MaxMem= 33554432 cpu: 13.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16120934.
IVT= 53721 IEndB= 53721 NGot= 33554432 MDV= 26886260
LenX= 26886260 LenY= 26874794
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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -192.567627731602
DIIS: error= 5.29D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -192.567627731602 IErMin= 1 ErrMin= 5.29D-02
ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-01 BMatP= 9.72D-01
IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.410 Goal= None Shift= 0.000
Gap= 0.410 Goal= None Shift= 0.000
GapD= 0.410 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.36D-03 MaxDP=9.91D-02 OVMax= 1.40D-01
Cycle 2 Pass 1 IDiag 1:
E= -192.763750741317 Delta-E= -0.196123009715 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -192.763750741317 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 9.72D-01
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.256D+00 0.744D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.208D+00 0.792D+00
Gap= 0.445 Goal= None Shift= 0.000
Gap= 0.445 Goal= None Shift= 0.000
RMSDP=2.40D-03 MaxDP=2.46D-02 DE=-1.96D-01 OVMax= 4.95D-02
Cycle 3 Pass 1 IDiag 1:
E= -192.805976745451 Delta-E= -0.042226004134 Rises=F Damp=F
DIIS: error= 5.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -192.805976745451 IErMin= 3 ErrMin= 5.41D-03
ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-03 BMatP= 1.74D-01
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
Coeff-Com: -0.258D-01 0.129D+00 0.897D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.244D-01 0.122D+00 0.902D+00
Gap= 0.433 Goal= None Shift= 0.000
Gap= 0.433 Goal= None Shift= 0.000
RMSDP=3.93D-04 MaxDP=5.39D-03 DE=-4.22D-02 OVMax= 1.21D-02
Cycle 4 Pass 1 IDiag 1:
E= -192.808220136063 Delta-E= -0.002243390612 Rises=F Damp=F
DIIS: error= 6.79D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -192.808220136063 IErMin= 4 ErrMin= 6.79D-04
ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 8.03D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03
Coeff-Com: -0.220D-02-0.296D-01-0.792D-01 0.111D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.219D-02-0.294D-01-0.786D-01 0.111D+01
Gap= 0.434 Goal= None Shift= 0.000
Gap= 0.434 Goal= None Shift= 0.000
RMSDP=1.64D-04 MaxDP=1.92D-03 DE=-2.24D-03 OVMax= 4.26D-03
Cycle 5 Pass 1 IDiag 1:
E= -192.808308385288 Delta-E= -0.000088249225 Rises=F Damp=F
DIIS: error= 2.94D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -192.808308385288 IErMin= 5 ErrMin= 2.94D-04
ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.29D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
Coeff-Com: 0.160D-02-0.167D-02-0.293D-01-0.265D+00 0.129D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.159D-02-0.166D-02-0.292D-01-0.264D+00 0.129D+01
Gap= 0.435 Goal= None Shift= 0.000
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=5.48D-05 MaxDP=6.95D-04 DE=-8.82D-05 OVMax= 2.35D-03
Cycle 6 Pass 1 IDiag 1:
E= -192.808319170744 Delta-E= -0.000010785455 Rises=F Damp=F
DIIS: error= 5.65D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -192.808319170744 IErMin= 6 ErrMin= 5.65D-05
ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 1.01D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01
Coeff: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01
Gap= 0.435 Goal= None Shift= 0.000
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=9.46D-06 MaxDP=1.72D-04 DE=-1.08D-05 OVMax= 4.61D-04
Cycle 7 Pass 1 IDiag 1:
E= -192.808319705690 Delta-E= -0.000000534947 Rises=F Damp=F
DIIS: error= 3.21D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -192.808319705690 IErMin= 7 ErrMin= 3.21D-05
ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 6.00D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00
Coeff-Com: 0.932D+00
Coeff: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00
Coeff: 0.932D+00
Gap= 0.435 Goal= None Shift= 0.000
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=3.49D-06 MaxDP=6.87D-05 DE=-5.35D-07 OVMax= 2.45D-04
Cycle 8 Pass 1 IDiag 1:
E= -192.808319781550 Delta-E= -0.000000075860 Rises=F Damp=F
DIIS: error= 4.48D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -192.808319781550 IErMin= 8 ErrMin= 4.48D-06
ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 1.10D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01
Coeff-Com: 0.139D+00 0.914D+00
Coeff: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01
Coeff: 0.139D+00 0.914D+00
Gap= 0.435 Goal= None Shift= 0.000
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=7.70D-07 MaxDP=1.20D-05 DE=-7.59D-08 OVMax= 3.27D-05
Cycle 9 Pass 1 IDiag 1:
E= -192.808319784344 Delta-E= -0.000000002794 Rises=F Damp=F
DIIS: error= 1.67D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -192.808319784344 IErMin= 9 ErrMin= 1.67D-06
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 5.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01
Coeff-Com: -0.898D-01 0.133D+00 0.974D+00
Coeff: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01
Coeff: -0.898D-01 0.133D+00 0.974D+00
Gap= 0.435 Goal= None Shift= 0.000
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=2.54D-07 MaxDP=3.09D-06 DE=-2.79D-09 OVMax= 9.57D-06
Cycle 10 Pass 1 IDiag 1:
E= -192.808319784587 Delta-E= -0.000000000243 Rises=F Damp=F
DIIS: error= 1.47D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -192.808319784587 IErMin=10 ErrMin= 1.47D-07
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 4.74D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02
Coeff-Com: 0.972D-02-0.532D-01-0.113D+00 0.115D+01
Coeff: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02
Coeff: 0.972D-02-0.532D-01-0.113D+00 0.115D+01
Gap= 0.435 Goal= None Shift= 0.000
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=3.81D-08 MaxDP=4.42D-07 DE=-2.43D-10 OVMax= 9.56D-07
Cycle 11 Pass 1 IDiag 1:
E= -192.808319784593 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 3.08D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -192.808319784593 IErMin=11 ErrMin= 3.08D-08
ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 9.73D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03
Coeff-Com: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01
Coeff: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03
Coeff: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01
Gap= 0.435 Goal= None Shift= 0.000
Gap= 0.435 Goal= None Shift= 0.000
RMSDP=8.15D-09 MaxDP=8.34D-08 DE=-5.17D-12 OVMax= 1.72D-07
SCF Done: E(UHF) = -192.808319785 A.U. after 11 cycles
NFock= 11 Conv=0.81D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.926618289867D+02 PE=-7.625168617867D+02 EE= 2.201566971393D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:58:02 2020, MaxMem= 33554432 cpu: 261.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.58D-05
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.58D-05
Range of M.O.s used for correlation: 6 100
NBasis= 100 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 95 NOA= 13 NOB= 13 NVA= 82 NVB= 82
**** Warning!!: The largest alpha MO coefficient is 0.10316759D+02
**** Warning!!: The largest beta MO coefficient is 0.10316759D+02
Leave Link 801 at Tue Nov 3 16:58:07 2020, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 95 LenV= 33115153
LASXX= 10537990 LTotXX= 10537990 LenRXX= 31331590
LTotAB= 20793600 MaxLAS= 12713280 LenRXY= 0
NonZer= 41869580 LenScr= 64159744 LnRSAI= 25161700
LnScr1= 38207488 LExtra= 0 Total= 158860522
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 95.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 95 LenV= 33115153
LASXX= 10537990 LTotXX= 10537990 LenRXX= 10537990
LTotAB= 0 MaxLAS= 12713280 LenRXY= 0
NonZer= 21075980 LenScr= 32112640 LnRSAI= 25161700
LnScr1= 38207488 LExtra= 0 Total= 106019818
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 95.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3164513310D-01 E2= -0.8313756234D-01
alpha-beta T2 = 0.1834691713D+00 E2= -0.4970996720D+00
beta-beta T2 = 0.3164513310D-01 E2= -0.8313756234D-01
ANorm= 0.1116583825D+01
E2 = -0.6633747967D+00 EUMP2 = -0.19347169458131D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19280831978D+03 E(PMP2)= -0.19347169458D+03
Leave Link 804 at Tue Nov 3 17:53:43 2020, MaxMem= 33554432 cpu: 3335.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.19350935855D+03
MP4(D)= -0.17393762D-01
MP4(S)= -0.48973037D-02
MP4(R+Q)= 0.16845891D-01
Time for triples= 507.62 seconds.
MP4(T)= -0.28001220D-01
E3= -0.37663972D-01 EUMP3= -0.19350935855D+03
E4(DQ)= -0.54787072D-03 UMP4(DQ)= -0.19350990642D+03
E4(SDQ)= -0.54451744D-02 UMP4(SDQ)= -0.19351480373D+03
E4(SDTQ)= -0.33446394D-01 UMP4(SDTQ)= -0.19354280495D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.19337060850D+03 E(CISD,4)= -0.19336795563D+03
Largest amplitude= 6.37D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
s+1,s+2 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
s+1 to s+3 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
s+1 to s+4 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
s+1 to s+5 0.00000 0.00000 -192.808320
s+1 to s+6 0.00000 0.00000 -192.808320
Leave Link 916 at Tue Nov 3 18:05:37 2020, MaxMem= 33554432 cpu: 713.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
UMP5: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 602925336 words of disk space.
Time for triples= 2651.88 seconds.
Disk space used for TT scratch files : 1211355496 words
E5TTaaa = -0.16757479D-04
E5TTaab = -0.12403221D-02
E5TTabb = -0.12403221D-02
E5TTbbb = -0.16757479D-04
E5TT = -0.25141591D-02
E5TQ2 = 0.59432847D-02
EQQ2 = -0.37597052D-02
EMP5QQ(I) = 0.18656185352D-02
Time for triples= 1895.68 seconds.
EMP5DT = -0.46049128912D-04
EMP5(ST+TQ(I)) = 0.18447856595D-02
EMP5DQ = 0.35190500328D-02
EMP5DD = -0.51027804266D-02
EMP5SS = -0.11014187002D-02
EMP5SD = 0.40317284305D-03
DEMP5 = 0.10517992985D-02 MP5 = -0.19354175315D+03
Pade Approximates from MP energies
[1,0] = -0.19351162569D+03
[1,1] = -0.19380804278D+03
[2,1] = -0.19354358830D+03
Leave Link 915 at Wed Nov 4 03:22:48 2020, MaxMem= 33554432 cpu: 33428.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2)
Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1)
(A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1)
(B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2)
(A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2)
(A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2)
(B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
(B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (B2)
Beta Orbitals:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2)
Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1)
(A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1)
(B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2)
(A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2)
(A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2)
(B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
(B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
(A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
Alpha occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
Alpha occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
Alpha occ. eigenvalues -- -0.49943 -0.41031 -0.30418
Alpha virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727
Alpha virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154
Alpha virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915
Alpha virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792
Alpha virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141
Alpha virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458
Alpha virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322
Alpha virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396
Alpha virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924
Alpha virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051
Alpha virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918
Alpha virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004
Alpha virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848
Alpha virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676
Alpha virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277
Alpha virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511
Alpha virt. eigenvalues -- 3.30619 3.62343
Beta occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
Beta occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
Beta occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
Beta occ. eigenvalues -- -0.49943 -0.41031 -0.30418
Beta virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727
Beta virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154
Beta virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915
Beta virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792
Beta virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141
Beta virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458
Beta virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322
Beta virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396
Beta virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924
Beta virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051
Beta virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918
Beta virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004
Beta virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848
Beta virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676
Beta virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277
Beta virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511
Beta virt. eigenvalues -- 3.30619 3.62343
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
1 1 C 1S 0.99264 -0.04902 0.00000 -0.08364 0.00000
2 2S 0.01919 -0.00104 0.00000 -0.00170 0.00000
3 3S -0.01212 0.00156 0.00000 0.00453 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00002 0.00000 0.00007
6 4PZ 0.00014 -0.00001 0.00000 0.00005 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00038 0.00000 0.00033
9 5PZ 0.00164 -0.00073 0.00000 -0.00199 0.00000
10 6D 0 0.00011 0.00002 0.00000 -0.00031 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00007 0.00000 0.00030
13 6D+2 0.00038 0.00009 0.00000 0.00023 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06718 0.23497 0.33741 0.66149 0.61922
16 2S 0.00114 0.00396 0.00599 0.01229 0.01140
17 3S 0.00222 -0.00057 -0.00167 -0.00798 -0.00649
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00009 0.00004 0.00007 0.00006 0.00003
20 4PZ 0.00012 0.00005 0.00004 0.00003 0.00015
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00121 0.00000 0.00006 0.00207 0.00131
23 5PZ 0.00107 -0.00094 -0.00034 0.00065 0.00114
24 6D 0 0.00009 0.00005 0.00003 -0.00001 0.00001
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00023 -0.00002 0.00001 0.00039 0.00040
27 6D+2 0.00016 0.00006 0.00010 -0.00057 -0.00058
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.06718 0.23497 -0.33741 0.66149 -0.61922
30 2S 0.00114 0.00396 -0.00599 0.01229 -0.01140
31 3S 0.00222 -0.00057 0.00167 -0.00798 0.00649
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00009 -0.00004 0.00007 -0.00006 0.00003
34 4PZ 0.00012 0.00005 -0.00004 0.00003 -0.00015
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00121 0.00000 0.00006 -0.00207 0.00131
37 5PZ 0.00107 -0.00094 0.00034 0.00065 -0.00114
38 6D 0 0.00009 0.00005 -0.00003 -0.00001 -0.00001
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00023 0.00002 0.00001 -0.00039 0.00040
41 6D+2 0.00016 0.00006 -0.00010 -0.00057 0.00058
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.01273 0.66380 0.61912 -0.23747 -0.33771
44 2S -0.00005 0.01192 0.01127 -0.00463 -0.00649
45 3S 0.00044 -0.00426 -0.00568 0.00383 0.00567
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00002 -0.00004 -0.00004 0.00006 0.00004
48 4PZ -0.00010 -0.00015 -0.00014 0.00006 0.00001
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00017 -0.00017 0.00139 -0.00007 -0.00041
51 5PZ 0.00027 -0.00047 -0.00023 0.00157 0.00178
52 6D 0 0.00005 0.00035 0.00029 -0.00036 -0.00040
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00005 -0.00014 -0.00034 0.00017 0.00053
55 6D+2 -0.00006 0.00005 -0.00041 0.00010 0.00045
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.01273 0.66380 -0.61912 -0.23747 0.33771
58 2S -0.00005 0.01192 -0.01127 -0.00463 0.00649
59 3S 0.00044 -0.00426 0.00568 0.00383 -0.00567
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00002 0.00004 -0.00004 -0.00006 0.00004
62 4PZ -0.00010 -0.00015 0.00014 0.00006 -0.00001
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.00017 0.00017 0.00139 0.00007 -0.00041
65 5PZ 0.00027 -0.00047 0.00023 0.00157 -0.00178
66 6D 0 0.00005 0.00035 -0.00029 -0.00036 0.00040
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00005 0.00014 -0.00034 -0.00017 0.00053
69 6D+2 -0.00006 0.00005 0.00041 0.00010 -0.00045
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
72 2S 0.00122 0.00029 0.00000 0.00050 0.00000
73 3PX -0.00044 0.00006 0.00000 0.00014 0.00000
74 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
75 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
76 7 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
77 2S 0.00122 0.00029 0.00000 0.00050 0.00000
78 3PX 0.00044 -0.00006 0.00000 -0.00014 0.00000
79 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
80 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
81 8 H 1S -0.00010 -0.00001 -0.00006 -0.00058 -0.00062
82 2S 0.00018 0.00045 0.00043 0.00024 0.00033
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00006 0.00001 0.00008 0.00048 0.00051
85 3PZ -0.00014 0.00001 0.00000 0.00014 0.00008
86 9 H 1S -0.00010 -0.00001 0.00006 -0.00058 0.00062
87 2S 0.00018 0.00045 -0.00043 0.00024 -0.00033
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00006 -0.00001 0.00008 -0.00048 0.00051
90 3PZ -0.00014 0.00001 0.00000 0.00014 -0.00008
91 10 H 1S -0.00007 -0.00038 -0.00048 0.00033 0.00054
92 2S 0.00015 0.00085 0.00051 0.00012 0.00001
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00025 0.00024 -0.00021 -0.00025
95 3PZ -0.00001 -0.00021 -0.00040 0.00017 0.00038
96 11 H 1S -0.00007 -0.00038 0.00048 0.00033 -0.00054
97 2S 0.00015 0.00085 -0.00051 0.00012 -0.00001
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.00025 0.00024 0.00021 -0.00025
100 3PZ -0.00001 -0.00021 0.00040 0.00017 -0.00038
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
1 1 C 1S -0.09174 0.00000 -0.14164 0.07406 0.00000
2 2S 0.18461 0.00000 0.28841 -0.15390 0.00000
3 3S 0.07470 0.00000 0.14241 -0.13618 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.10841 0.00000 0.00000 -0.18226
6 4PZ -0.07185 0.00000 0.01112 -0.12243 0.00000
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9 5PZ -0.00210 0.00000 0.01862 -0.04065 0.00000
10 6D 0 0.00512 0.00000 -0.00298 -0.00012 0.00000
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12 6D-1 0.00000 -0.02115 0.00000 0.00000 0.01554
13 6D+2 -0.01139 0.00000 -0.00584 -0.01236 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.09659 -0.12389 -0.02311 -0.08488 0.05970
16 2S 0.18739 0.24151 0.04147 0.17497 -0.12056
17 3S 0.12680 0.17597 0.07758 0.14165 -0.15006
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19 4PY -0.07483 -0.00227 -0.03512 0.09569 -0.04181
20 4PZ -0.03427 -0.06848 0.13340 -0.05252 -0.17470
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.02769 -0.02600 -0.04961 0.01900 0.02430
23 5PZ -0.00179 -0.02641 0.03903 -0.01244 -0.04850
24 6D 0 0.00743 0.01318 -0.00484 -0.00095 0.00731
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00032 0.00397 -0.02069 0.00799 0.00406
27 6D+2 -0.00896 -0.00150 -0.00926 -0.00234 0.00807
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.09659 0.12389 -0.02311 -0.08488 -0.05970
30 2S 0.18739 -0.24151 0.04147 0.17497 0.12056
31 3S 0.12680 -0.17597 0.07758 0.14165 0.15006
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.07483 -0.00227 0.03512 -0.09569 -0.04181
34 4PZ -0.03427 0.06848 0.13340 -0.05252 0.17470
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.02769 -0.02600 0.04961 -0.01900 0.02430
37 5PZ -0.00179 0.02641 0.03903 -0.01244 0.04850
38 6D 0 0.00743 -0.01318 -0.00484 -0.00095 -0.00731
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00032 0.00397 0.02069 -0.00799 0.00406
41 6D+2 -0.00896 0.00150 -0.00926 -0.00234 -0.00807
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.09886 -0.08682 0.09837 0.04240 -0.08522
44 2S 0.19448 0.17047 -0.19329 -0.08831 0.17122
45 3S 0.10441 0.10387 -0.14818 -0.07559 0.21310
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.04238 0.09313 0.05281 0.12785 0.10573
48 4PZ 0.07296 0.08493 0.02050 0.16489 -0.06486
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00711 0.02354 0.03396 0.05174 -0.00316
51 5PZ 0.00875 0.02670 -0.01549 0.04593 0.01363
52 6D 0 0.00454 0.01687 0.00562 0.01005 0.00751
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00277 0.01088 -0.00285 0.00519 -0.00764
55 6D+2 -0.00976 0.00584 0.01317 0.00954 0.00241
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.09886 0.08682 0.09837 0.04240 0.08522
58 2S 0.19448 -0.17047 -0.19329 -0.08831 -0.17122
59 3S 0.10441 -0.10387 -0.14818 -0.07559 -0.21310
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.04238 0.09313 -0.05281 -0.12785 0.10573
62 4PZ 0.07296 -0.08493 0.02050 0.16489 0.06486
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00711 0.02354 -0.03396 -0.05174 -0.00316
65 5PZ 0.00875 -0.02670 -0.01549 0.04593 -0.01363
66 6D 0 0.00454 -0.01687 0.00562 0.01005 -0.00751
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00277 0.01088 0.00285 -0.00519 -0.00764
69 6D+2 -0.00976 -0.00584 0.01317 0.00954 -0.00241
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
72 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
73 3PX 0.00715 0.00000 0.01649 -0.01360 0.00000
74 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
75 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
76 7 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
77 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
78 3PX -0.00715 0.00000 -0.01649 0.01360 0.00000
79 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
80 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
81 8 H 1S 0.04471 0.11646 0.02780 0.16512 -0.14946
82 2S 0.00446 0.02187 0.01446 0.04072 -0.04894
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.00707 -0.01483 -0.00353 -0.01599 0.01338
85 3PZ -0.00273 -0.00597 0.00203 -0.00608 0.00144
86 9 H 1S 0.04471 -0.11646 0.02780 0.16512 0.14946
87 2S 0.00446 -0.02187 0.01446 0.04072 0.04894
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00707 -0.01483 0.00353 0.01599 0.01338
90 3PZ -0.00273 0.00597 0.00203 -0.00608 -0.00144
91 10 H 1S 0.04638 0.08080 -0.09634 -0.10141 0.19822
92 2S -0.00055 0.01082 -0.01904 -0.02670 0.06428
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.00483 -0.00405 0.00886 0.00843 -0.00962
95 3PZ 0.00702 0.01143 -0.00931 -0.00622 0.01572
96 11 H 1S 0.04638 -0.08080 -0.09634 -0.10141 -0.19822
97 2S -0.00055 -0.01082 -0.01904 -0.02670 -0.06428
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00483 -0.00405 -0.00886 -0.00843 -0.00962
100 3PZ 0.00702 -0.01143 -0.00931 -0.00622 -0.01572
11 12 13 14 15
(A1)--O (B1)--O (B2)--O (A1)--O (A1)--O
Eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
1 1 C 1S -0.00486 0.00000 0.00000 -0.00722 0.02603
2 2S 0.00587 0.00000 0.00000 0.01264 -0.06292
3 3S -0.00156 0.00000 0.00000 -0.00527 -0.11448
4 4PX 0.00000 0.38774 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.02824 0.00000 0.00000
6 4PZ 0.16456 0.00000 0.00000 0.20707 0.31829
7 5PX 0.00000 0.16409 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00039 0.00000 0.00000
9 5PZ 0.06766 0.00000 0.00000 0.10964 0.17291
10 6D 0 -0.01373 0.00000 0.00000 0.01391 -0.00241
11 6D+1 0.00000 0.01184 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01376 0.00000 0.00000
13 6D+2 0.00312 0.00000 0.00000 0.02561 0.01606
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.01598 0.00000 -0.02316 0.00924 0.01043
16 2S 0.02549 0.00000 0.05521 -0.02036 -0.02817
17 3S 0.05727 0.00000 0.06816 -0.02287 -0.02177
18 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
19 4PY 0.20754 0.00000 -0.20911 -0.04500 0.15655
20 4PZ 0.05608 0.00000 -0.18541 -0.25777 -0.08532
21 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
22 5PY 0.05865 0.00000 -0.08796 -0.02947 0.05687
23 5PZ 0.01294 0.00000 -0.07341 -0.11072 -0.02675
24 6D 0 0.00415 0.00000 0.00880 0.02302 0.00231
25 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
26 6D-1 -0.00355 0.00000 0.00520 -0.00296 0.02467
27 6D+2 0.00628 0.00000 0.00635 0.01535 0.00487
28 6D-2 0.00000 -0.01518 0.00000 0.00000 0.00000
29 3 C 1S -0.01598 0.00000 0.02316 0.00924 0.01043
30 2S 0.02549 0.00000 -0.05521 -0.02036 -0.02817
31 3S 0.05727 0.00000 -0.06816 -0.02287 -0.02177
32 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
33 4PY -0.20754 0.00000 -0.20911 0.04500 -0.15655
34 4PZ 0.05608 0.00000 0.18541 -0.25777 -0.08532
35 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
36 5PY -0.05865 0.00000 -0.08796 0.02947 -0.05687
37 5PZ 0.01294 0.00000 0.07341 -0.11072 -0.02675
38 6D 0 0.00415 0.00000 -0.00880 0.02302 0.00231
39 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
40 6D-1 0.00355 0.00000 0.00520 0.00296 -0.02467
41 6D+2 0.00628 0.00000 -0.00635 0.01535 0.00487
42 6D-2 0.00000 0.01518 0.00000 0.00000 0.00000
43 4 C 1S -0.01200 0.00000 -0.00793 -0.00776 -0.02275
44 2S 0.01809 0.00000 0.02414 0.01449 0.05568
45 3S 0.02870 0.00000 -0.01083 -0.00853 0.06648
46 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
47 4PY 0.13706 0.00000 -0.02448 0.27503 -0.23870
48 4PZ -0.17381 0.00000 0.27156 0.15904 0.12287
49 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
50 5PY 0.04215 0.00000 -0.01188 0.11432 -0.10047
51 5PZ -0.05776 0.00000 0.08128 0.05941 0.05873
52 6D 0 -0.00184 0.00000 0.00950 0.01400 -0.01958
53 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
54 6D-1 0.00786 0.00000 0.02163 -0.00227 0.01093
55 6D+2 0.00183 0.00000 0.00754 0.01155 -0.01203
56 6D-2 0.00000 -0.00220 0.00000 0.00000 0.00000
57 5 C 1S -0.01200 0.00000 0.00793 -0.00776 -0.02275
58 2S 0.01809 0.00000 -0.02414 0.01449 0.05568
59 3S 0.02870 0.00000 0.01083 -0.00853 0.06648
60 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
61 4PY -0.13706 0.00000 -0.02448 -0.27503 0.23870
62 4PZ -0.17381 0.00000 -0.27156 0.15904 0.12287
63 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
64 5PY -0.04215 0.00000 -0.01188 -0.11432 0.10047
65 5PZ -0.05776 0.00000 -0.08128 0.05941 0.05873
66 6D 0 -0.00184 0.00000 -0.00950 0.01400 -0.01958
67 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
68 6D-1 -0.00786 0.00000 0.02163 0.00227 -0.01093
69 6D+2 0.00183 0.00000 -0.00754 0.01155 -0.01203
70 6D-2 0.00000 0.00220 0.00000 0.00000 0.00000
71 6 H 1S 0.08019 -0.27190 0.00000 0.12891 0.14130
72 2S 0.02454 -0.09529 0.00000 0.05827 0.06518
73 3PX 0.00782 -0.01081 0.00000 0.00894 0.01110
74 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
75 3PZ -0.00106 0.01621 0.00000 -0.00110 0.00100
76 7 H 1S 0.08019 0.27190 0.00000 0.12891 0.14130
77 2S 0.02454 0.09529 0.00000 0.05827 0.06518
78 3PX -0.00782 -0.01081 0.00000 -0.00894 -0.01110
79 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
80 3PZ -0.00106 -0.01621 0.00000 -0.00110 0.00100
81 8 H 1S 0.18156 0.00000 -0.18847 -0.13379 0.10336
82 2S 0.05054 0.00000 -0.07256 -0.05915 0.05180
83 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
84 3PY -0.01574 0.00000 0.01220 0.00793 -0.00400
85 3PZ -0.00472 0.00000 -0.00030 -0.00419 -0.00722
86 9 H 1S 0.18156 0.00000 0.18847 -0.13379 0.10336
87 2S 0.05054 0.00000 0.07256 -0.05915 0.05180
88 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
89 3PY 0.01574 0.00000 0.01220 -0.00793 0.00400
90 3PZ -0.00472 0.00000 0.00030 -0.00419 -0.00722
91 10 H 1S 0.18015 0.00000 -0.19909 0.03766 -0.19105
92 2S 0.04819 0.00000 -0.08642 0.01692 -0.08776
93 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
94 3PY -0.00905 0.00000 0.01130 0.00494 0.00220
95 3PZ 0.01334 0.00000 -0.00570 0.00695 -0.01079
96 11 H 1S 0.18015 0.00000 0.19909 0.03766 -0.19105
97 2S 0.04819 0.00000 0.08642 0.01692 -0.08776
98 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
99 3PY 0.00905 0.00000 0.01130 -0.00494 -0.00220
100 3PZ 0.01334 0.00000 0.00570 0.00695 -0.01079
16 17 18 19 20
(B2)--O (B1)--O (A2)--O (B1)--V (A1)--V
Eigenvalues -- -0.49943 -0.41031 -0.30418 0.13061 0.19480
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06359
2 2S 0.00000 0.00000 0.00000 0.00000 0.02821
3 3S 0.00000 0.00000 0.00000 0.00000 1.30497
4 4PX 0.00000 -0.17307 0.00000 -0.00561 0.00000
5 4PY 0.37148 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.11956
7 5PX 0.00000 -0.10569 0.00000 0.00593 0.00000
8 5PY 0.17971 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.31971
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00274
11 6D+1 0.00000 -0.02872 0.00000 -0.03903 0.00000
12 6D-1 -0.02707 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00621
14 6D-2 0.00000 0.00000 0.02696 0.00000 0.00000
15 2 C 1S -0.00393 0.00000 0.00000 0.00000 -0.03332
16 2S 0.01131 0.00000 0.00000 0.00000 0.04091
17 3S 0.04324 0.00000 0.00000 0.00000 0.54515
18 4PX 0.00000 0.17833 0.32341 0.29047 0.00000
19 4PY -0.24287 0.00000 0.00000 0.00000 0.09442
20 4PZ 0.18707 0.00000 0.00000 0.00000 0.02447
21 5PX 0.00000 0.13209 0.28288 0.51574 0.00000
22 5PY -0.12494 0.00000 0.00000 0.00000 0.36971
23 5PZ 0.07308 0.00000 0.00000 0.00000 0.10271
24 6D 0 0.01279 0.00000 0.00000 0.00000 0.00468
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26 6D-1 -0.02479 0.00000 0.00000 0.00000 -0.00010
27 6D+2 0.00376 0.00000 0.00000 0.00000 -0.00631
28 6D-2 0.00000 -0.00525 -0.00694 0.00251 0.00000
29 3 C 1S 0.00393 0.00000 0.00000 0.00000 -0.03332
30 2S -0.01131 0.00000 0.00000 0.00000 0.04091
31 3S -0.04324 0.00000 0.00000 0.00000 0.54515
32 4PX 0.00000 0.17833 -0.32341 0.29047 0.00000
33 4PY -0.24287 0.00000 0.00000 0.00000 -0.09442
34 4PZ -0.18707 0.00000 0.00000 0.00000 0.02447
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36 5PY -0.12494 0.00000 0.00000 0.00000 -0.36971
37 5PZ -0.07308 0.00000 0.00000 0.00000 0.10271
38 6D 0 -0.01279 0.00000 0.00000 0.00000 0.00468
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41 6D+2 -0.00376 0.00000 0.00000 0.00000 -0.00631
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45 3S 0.01831 0.00000 0.00000 0.00000 0.61141
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53 6D+1 0.00000 0.01766 0.02331 0.02529 0.00000
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56 6D-2 0.00000 -0.01250 0.01956 0.02129 0.00000
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58 2S -0.02513 0.00000 0.00000 0.00000 0.03858
59 3S -0.01831 0.00000 0.00000 0.00000 0.61141
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61 4PY -0.00639 0.00000 0.00000 0.00000 -0.04524
62 4PZ 0.11691 0.00000 0.00000 0.00000 -0.06920
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65 5PZ 0.06650 0.00000 0.00000 0.00000 -0.21306
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69 6D+2 -0.00660 0.00000 0.00000 0.00000 -0.00608
70 6D-2 0.00000 0.01250 0.01956 -0.02129 0.00000
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74 3PY 0.01046 0.00000 -0.00085 0.00000 0.00000
75 3PZ 0.00000 -0.00715 0.00000 0.00445 0.00892
76 7 H 1S 0.00000 -0.16355 0.00000 -0.13940 -0.01493
77 2S 0.00000 -0.09947 0.00000 -0.31286 -0.80418
78 3PX 0.00000 0.00354 0.00000 0.00164 0.01005
79 3PY 0.01046 0.00000 0.00085 0.00000 0.00000
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95 3PZ 0.00343 0.00000 0.00000 0.00000 -0.00844
96 11 H 1S -0.11648 0.00000 0.00000 0.00000 -0.01922
97 2S -0.05567 0.00000 0.00000 0.00000 -0.74398
98 3PX 0.00000 0.01115 -0.00894 -0.01178 0.00000
99 3PY -0.00393 0.00000 0.00000 0.00000 -0.00559
100 3PZ -0.00343 0.00000 0.00000 0.00000 -0.00844
21 22 23 24 25
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 0.22828 0.23352 0.24727 0.25280 0.25591
1 1 C 1S -0.06650 0.00000 0.00000 -0.05453 0.00000
2 2S 0.02965 0.00000 0.00000 0.10458 0.00000
3 3S 1.58006 0.00000 0.00000 0.24113 0.00000
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5 4PY 0.00000 0.02699 0.00000 0.00000 -0.01485
6 4PZ 0.14269 0.00000 0.00000 -0.00073 0.00000
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8 5PY 0.00000 0.28147 0.00000 0.00000 -0.08453
9 5PZ 0.62125 0.00000 0.00000 0.67679 0.00000
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13 6D+2 0.01792 0.00000 0.00000 0.01113 0.00000
14 6D-2 0.00000 0.00000 -0.03224 0.00000 0.00000
15 2 C 1S 0.00748 0.04187 0.00000 0.05164 -0.03554
16 2S 0.00563 -0.03830 0.00000 -0.07793 0.07259
17 3S -0.12409 -1.17856 0.00000 -0.51506 -0.03849
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19 4PY 0.00160 -0.13513 0.00000 -0.08743 0.03932
20 4PZ -0.02993 -0.06070 0.00000 -0.04013 0.02332
21 5PX 0.00000 0.00000 -0.56699 0.00000 0.00000
22 5PY 0.16024 -0.73596 0.00000 -1.03433 0.84059
23 5PZ -0.18266 -0.31739 0.00000 -0.27320 0.31033
24 6D 0 -0.00010 0.00768 0.00000 0.00592 -0.01067
25 6D+1 0.00000 0.00000 -0.03045 0.00000 0.00000
26 6D-1 0.00393 -0.00712 0.00000 -0.01170 -0.00813
27 6D+2 -0.00942 0.01360 0.00000 -0.00708 -0.00185
28 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
29 3 C 1S 0.00748 -0.04187 0.00000 0.05164 0.03554
30 2S 0.00563 0.03830 0.00000 -0.07793 -0.07259
31 3S -0.12409 1.17856 0.00000 -0.51506 0.03849
32 4PX 0.00000 0.00000 0.19967 0.00000 0.00000
33 4PY -0.00160 -0.13513 0.00000 0.08743 0.03932
34 4PZ -0.02993 0.06070 0.00000 -0.04013 -0.02332
35 5PX 0.00000 0.00000 0.56699 0.00000 0.00000
36 5PY -0.16024 -0.73596 0.00000 1.03433 0.84059
37 5PZ -0.18266 0.31739 0.00000 -0.27320 -0.31033
38 6D 0 -0.00010 -0.00768 0.00000 0.00592 0.01067
39 6D+1 0.00000 0.00000 0.03045 0.00000 0.00000
40 6D-1 -0.00393 -0.00712 0.00000 0.01170 -0.00813
41 6D+2 -0.00942 -0.01360 0.00000 -0.00708 0.00185
42 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
43 4 C 1S 0.03282 0.02053 0.00000 -0.02420 0.05640
44 2S -0.00842 -0.01840 0.00000 0.04903 -0.12441
45 3S -0.90009 -0.64014 0.00000 0.32781 -0.04858
46 4PX 0.00000 0.00000 0.30851 0.00000 0.00000
47 4PY -0.08618 -0.03575 0.00000 0.03711 -0.03438
48 4PZ 0.11358 0.08967 0.00000 -0.03915 0.08007
49 5PX 0.00000 0.00000 0.80608 0.00000 0.00000
50 5PY -0.43266 -0.09795 0.00000 0.44561 -0.79938
51 5PZ 0.45650 0.53301 0.00000 -0.46973 1.26592
52 6D 0 -0.00584 -0.00272 0.00000 -0.00312 -0.00169
53 6D+1 0.00000 0.00000 -0.00896 0.00000 0.00000
54 6D-1 0.00627 0.00908 0.00000 -0.01234 0.00772
55 6D+2 -0.00021 0.00130 0.00000 -0.00850 -0.01314
56 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
57 5 C 1S 0.03282 -0.02053 0.00000 -0.02420 -0.05640
58 2S -0.00842 0.01840 0.00000 0.04903 0.12441
59 3S -0.90009 0.64014 0.00000 0.32781 0.04858
60 4PX 0.00000 0.00000 -0.30851 0.00000 0.00000
61 4PY 0.08618 -0.03575 0.00000 -0.03711 -0.03438
62 4PZ 0.11358 -0.08967 0.00000 -0.03915 -0.08007
63 5PX 0.00000 0.00000 -0.80608 0.00000 0.00000
64 5PY 0.43266 -0.09795 0.00000 -0.44561 -0.79938
65 5PZ 0.45650 -0.53301 0.00000 -0.46973 -1.26592
66 6D 0 -0.00584 0.00272 0.00000 -0.00312 0.00169
67 6D+1 0.00000 0.00000 0.00896 0.00000 0.00000
68 6D-1 -0.00627 0.00908 0.00000 0.01234 0.00772
69 6D+2 -0.00021 -0.00130 0.00000 -0.00850 0.01314
70 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
71 6 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
72 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
73 3PX -0.01422 0.00000 0.00000 -0.00849 0.00000
74 3PY 0.00000 -0.00192 0.01385 0.00000 -0.00050
75 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
76 7 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
77 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
78 3PX 0.01422 0.00000 0.00000 0.00849 0.00000
79 3PY 0.00000 -0.00192 -0.01385 0.00000 -0.00050
80 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
81 8 H 1S 0.03353 -0.01468 0.00000 0.03776 -0.01770
82 2S 0.04383 1.49963 0.00000 1.58014 -1.06978
83 3PX 0.00000 0.00000 -0.01355 0.00000 0.00000
84 3PY 0.00289 -0.02393 0.00000 -0.01103 0.00765
85 3PZ 0.00016 -0.00742 0.00000 -0.00918 -0.00292
86 9 H 1S 0.03353 0.01468 0.00000 0.03776 0.01770
87 2S 0.04383 -1.49963 0.00000 1.58014 1.06978
88 3PX 0.00000 0.00000 0.01355 0.00000 0.00000
89 3PY -0.00289 -0.02393 0.00000 0.01103 0.00765
90 3PZ 0.00016 0.00742 0.00000 -0.00918 0.00292
91 10 H 1S -0.00704 -0.00886 0.00000 0.00396 0.03018
92 2S 1.20478 0.87920 0.00000 -0.89525 1.83085
93 3PX 0.00000 0.00000 0.02087 0.00000 0.00000
94 3PY -0.00916 -0.00892 0.00000 0.01055 -0.00516
95 3PZ 0.01505 0.01105 0.00000 -0.00765 0.01123
96 11 H 1S -0.00704 0.00886 0.00000 0.00396 -0.03018
97 2S 1.20478 -0.87920 0.00000 -0.89525 -1.83085
98 3PX 0.00000 0.00000 -0.02087 0.00000 0.00000
99 3PY 0.00916 -0.00892 0.00000 -0.01055 -0.00516
100 3PZ 0.01505 -0.01105 0.00000 -0.00765 -0.01123
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 0.26213 0.36833 0.38154 0.45644 0.46583
1 1 C 1S 0.00000 0.00000 -0.08793 0.04561 0.00000
2 2S 0.00000 0.00000 -0.01765 0.10905 0.00000
3 3S 0.00000 0.00000 2.85387 -2.33734 0.00000
4 4PX 0.30686 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.22542 0.00000 0.00000 -0.16369
6 4PZ 0.00000 0.00000 -0.15952 -0.00173 0.00000
7 5PX 1.61342 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.61042 0.00000 0.00000 1.02376
9 5PZ 0.00000 0.00000 -1.96788 2.04817 0.00000
10 6D 0 0.00000 0.00000 0.00217 0.00428 0.00000
11 6D+1 0.02974 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.01905 0.00000 0.00000 0.01359
13 6D+2 0.00000 0.00000 0.01190 0.02977 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.05482 0.02709 -0.07550 0.05368
16 2S 0.00000 -0.05702 -0.02956 0.02278 0.02504
17 3S 0.00000 -1.54582 -0.78157 3.53740 -2.78045
18 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.16628 0.09502 -0.06216 0.09430
20 4PZ 0.00000 -0.08425 -0.12855 -0.16051 -0.13743
21 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.78978 1.21067 -1.90573 1.68419
23 5PZ 0.00000 -0.28031 -1.27222 -1.17872 1.24916
24 6D 0 0.00000 0.00894 -0.01651 0.03646 -0.03409
25 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.01979 0.00071 -0.00522 0.01901
27 6D+2 0.00000 0.01867 0.01864 -0.04637 0.02684
28 6D-2 -0.00761 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.05482 0.02709 -0.07550 -0.05368
30 2S 0.00000 0.05702 -0.02956 0.02278 -0.02504
31 3S 0.00000 1.54582 -0.78157 3.53740 2.78045
32 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.16628 -0.09502 0.06216 0.09430
34 4PZ 0.00000 0.08425 -0.12855 -0.16051 0.13743
35 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.78978 -1.21067 1.90573 1.68419
37 5PZ 0.00000 0.28031 -1.27222 -1.17872 -1.24916
38 6D 0 0.00000 -0.00894 -0.01651 0.03646 0.03409
39 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.01979 -0.00071 0.00522 0.01901
41 6D+2 0.00000 -0.01867 0.01864 -0.04637 -0.02684
42 6D-2 0.00761 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.02992 0.02420 0.04677 -0.09510
44 2S 0.00000 -0.04423 -0.04271 0.00095 -0.00912
45 3S 0.00000 -0.50150 -0.74588 -2.34584 4.59409
46 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.18043 -0.05071 0.11071 -0.06064
48 4PZ 0.00000 0.02937 -0.11682 -0.00220 0.09772
49 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.92533 -0.42460 -0.47151 -2.19794
51 5PZ 0.00000 0.53341 -0.32666 -1.86807 2.15359
52 6D 0 0.00000 -0.01635 -0.01566 -0.01079 0.02856
53 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.01618 0.02208 0.00771 0.02042
55 6D+2 0.00000 -0.01283 0.00642 0.02407 -0.05536
56 6D-2 -0.00736 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 -0.02992 0.02420 0.04677 0.09510
58 2S 0.00000 0.04423 -0.04271 0.00095 0.00912
59 3S 0.00000 0.50150 -0.74588 -2.34584 -4.59409
60 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.18043 0.05071 -0.11071 -0.06064
62 4PZ 0.00000 -0.02937 -0.11682 -0.00220 -0.09772
63 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.92533 0.42460 0.47151 -2.19794
65 5PZ 0.00000 -0.53341 -0.32666 -1.86807 -2.15359
66 6D 0 0.00000 0.01635 -0.01566 -0.01079 -0.02856
67 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.01618 -0.02208 -0.00771 0.02042
69 6D+2 0.00000 0.01283 0.00642 0.02407 0.05536
70 6D-2 0.00736 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00064 0.00000 0.12606 -0.03126 0.00000
72 2S 1.85475 0.00000 0.48563 -0.35086 0.00000
73 3PX 0.01684 0.00000 -0.00328 -0.00489 0.00000
74 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
75 3PZ -0.02324 0.00000 -0.00227 -0.00654 0.00000
76 7 H 1S 0.00064 0.00000 0.12606 -0.03126 0.00000
77 2S -1.85475 0.00000 0.48563 -0.35086 0.00000
78 3PX 0.01684 0.00000 0.00328 0.00489 0.00000
79 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
80 3PZ 0.02324 0.00000 -0.00227 -0.00654 0.00000
81 8 H 1S 0.00000 -0.09543 0.04629 0.00179 0.03996
82 2S 0.00000 -0.42228 -0.33059 0.90537 -0.83749
83 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00817 0.00419 0.01182 -0.01068
85 3PZ 0.00000 -0.01001 -0.01913 0.00851 0.02022
86 9 H 1S 0.00000 0.09543 0.04629 0.00179 -0.03996
87 2S 0.00000 0.42228 -0.33059 0.90537 0.83749
88 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00817 -0.00419 -0.01182 -0.01068
90 3PZ 0.00000 0.01001 -0.01913 0.00851 -0.02022
91 10 H 1S 0.00000 -0.05449 -0.08861 -0.06594 -0.01206
92 2S 0.00000 -0.10763 -0.05916 -0.54481 1.25025
93 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00842 -0.00653 -0.02958 -0.00303
95 3PZ 0.00000 0.01180 0.00947 -0.00431 -0.01825
96 11 H 1S 0.00000 0.05449 -0.08861 -0.06594 0.01206
97 2S 0.00000 0.10763 -0.05916 -0.54481 -1.25025
98 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00842 0.00653 0.02958 -0.00303
100 3PZ 0.00000 -0.01180 0.00947 -0.00431 0.01825
31 32 33 34 35
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.59286 0.61555 0.65915 0.69220 0.70685
1 1 C 1S 0.00684 0.00000 0.01282 0.00000 0.00000
2 2S 0.01230 0.00000 0.19334 0.00000 0.00000
3 3S -0.15772 0.00000 -0.41598 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.06847 0.00000
5 4PY 0.00000 -0.33523 0.00000 0.00000 -0.22428
6 4PZ -0.09950 0.00000 -0.43942 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.18620 0.00000
8 5PY 0.00000 -2.39537 0.00000 0.00000 0.47549
9 5PZ 0.05485 0.00000 2.03544 0.00000 0.00000
10 6D 0 0.08596 0.00000 0.04747 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.09344 0.00000
12 6D-1 0.00000 0.00138 0.00000 0.00000 -0.04467
13 6D+2 0.08316 0.00000 -0.05097 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01727 0.00173 -0.01676 0.00000 -0.02075
16 2S 0.06632 0.02429 0.09117 0.00000 -0.22674
17 3S 0.20837 -1.55441 1.10751 0.00000 -0.45760
18 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
19 4PY -0.00589 -0.04448 -0.06874 0.00000 0.08379
20 4PZ -0.11522 0.15852 0.21894 0.00000 0.27331
21 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
22 5PY -0.13591 -0.50002 -0.59852 0.00000 0.19367
23 5PZ -0.02936 3.29442 -0.90212 0.00000 -0.29142
24 6D 0 -0.05996 -0.02482 -0.04863 0.00000 -0.03439
25 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
26 6D-1 0.06641 -0.01720 -0.02718 0.00000 0.01042
27 6D+2 -0.14717 0.02893 -0.11881 0.00000 0.09337
28 6D-2 0.00000 0.00000 0.00000 0.01453 0.00000
29 3 C 1S 0.01727 -0.00173 -0.01676 0.00000 0.02075
30 2S 0.06632 -0.02429 0.09117 0.00000 0.22674
31 3S 0.20837 1.55441 1.10751 0.00000 0.45760
32 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
33 4PY 0.00589 -0.04448 0.06874 0.00000 0.08379
34 4PZ -0.11522 -0.15852 0.21894 0.00000 -0.27331
35 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
36 5PY 0.13591 -0.50002 0.59852 0.00000 0.19367
37 5PZ -0.02936 -3.29442 -0.90212 0.00000 0.29142
38 6D 0 -0.05996 0.02482 -0.04863 0.00000 0.03439
39 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
40 6D-1 -0.06641 -0.01720 0.02718 0.00000 0.01042
41 6D+2 -0.14717 -0.02893 -0.11881 0.00000 -0.09337
42 6D-2 0.00000 0.00000 0.00000 -0.01453 0.00000
43 4 C 1S 0.02189 0.00000 0.00341 0.00000 -0.06984
44 2S 0.16577 -0.05717 0.01414 0.00000 -0.04176
45 3S -0.28425 1.17619 -0.76295 0.00000 0.75862
46 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
47 4PY -0.04956 0.18915 -0.19007 0.00000 -0.26422
48 4PZ 0.08902 0.09031 -0.16064 0.00000 -0.30270
49 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
50 5PY -0.00917 2.59673 0.11035 0.00000 -0.32446
51 5PZ -0.16773 2.39737 -0.08528 0.00000 0.90965
52 6D 0 0.07645 0.02802 -0.00806 0.00000 -0.03551
53 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
54 6D-1 -0.12299 0.00868 -0.00228 0.00000 0.02945
55 6D+2 -0.06548 -0.01027 -0.04573 0.00000 0.11877
56 6D-2 0.00000 0.00000 0.00000 -0.02486 0.00000
57 5 C 1S 0.02189 0.00000 0.00341 0.00000 0.06984
58 2S 0.16577 0.05717 0.01414 0.00000 0.04176
59 3S -0.28425 -1.17619 -0.76295 0.00000 -0.75862
60 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
61 4PY 0.04956 0.18915 0.19007 0.00000 -0.26422
62 4PZ 0.08902 -0.09031 -0.16064 0.00000 0.30270
63 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
64 5PY 0.00917 2.59673 -0.11035 0.00000 -0.32446
65 5PZ -0.16773 -2.39737 -0.08528 0.00000 -0.90965
66 6D 0 0.07645 -0.02802 -0.00806 0.00000 0.03551
67 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
68 6D-1 0.12299 0.00868 0.00228 0.00000 0.02945
69 6D+2 -0.06548 0.01027 -0.04573 0.00000 -0.11877
70 6D-2 0.00000 0.00000 0.00000 0.02486 0.00000
71 6 H 1S 0.16366 0.00000 -0.29862 -0.31633 0.00000
72 2S -0.02974 0.00000 -0.23420 0.12540 0.00000
73 3PX -0.03247 0.00000 0.01457 0.01724 0.00000
74 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
75 3PZ 0.02809 0.00000 0.05613 -0.06436 0.00000
76 7 H 1S 0.16366 0.00000 -0.29862 0.31633 0.00000
77 2S -0.02974 0.00000 -0.23420 -0.12540 0.00000
78 3PX 0.03247 0.00000 -0.01457 0.01724 0.00000
79 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
80 3PZ 0.02809 0.00000 0.05613 0.06436 0.00000
81 8 H 1S 0.42403 -0.09309 0.01015 0.00000 -0.25463
82 2S -0.31112 -0.09486 0.15960 0.00000 0.04318
83 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
84 3PY 0.08472 -0.02683 0.02434 0.00000 -0.05570
85 3PZ 0.02578 0.01296 -0.00393 0.00000 -0.01485
86 9 H 1S 0.42403 0.09309 0.01015 0.00000 0.25463
87 2S -0.31112 0.09486 0.15960 0.00000 -0.04318
88 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
89 3PY -0.08472 -0.02683 -0.02434 0.00000 -0.05570
90 3PZ 0.02578 -0.01296 -0.00393 0.00000 0.01485
91 10 H 1S 0.43107 0.02056 -0.00347 0.00000 -0.36823
92 2S -0.33288 0.07896 0.00452 0.00000 0.60773
93 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
94 3PY 0.04097 0.01386 0.01772 0.00000 -0.07134
95 3PZ -0.07535 -0.00108 0.01461 0.00000 0.05953
96 11 H 1S 0.43107 -0.02056 -0.00347 0.00000 0.36823
97 2S -0.33288 -0.07896 0.00452 0.00000 -0.60773
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99 3PY -0.04097 0.01386 -0.01772 0.00000 -0.07134
100 3PZ -0.07535 0.00108 0.01461 0.00000 -0.05953
36 37 38 39 40
(A2)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.73227 0.74758 0.74792 0.75986 0.79020
1 1 C 1S 0.00000 0.00000 -0.03958 0.00000 -0.03385
2 2S 0.00000 0.00000 0.38193 0.00000 0.20919
3 3S 0.00000 0.00000 -0.01799 0.00000 -0.08204
4 4PX 0.00000 0.00000 0.00000 -0.00127 0.00000
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28 6D-2 0.06342 0.00000 0.00000 -0.13747 0.00000
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42 6D-2 0.06342 0.00000 0.00000 0.13747 0.00000
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53 6D+1 -0.09186 0.00000 0.00000 0.05649 0.00000
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56 6D-2 -0.02862 0.00000 0.00000 -0.11207 0.00000
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58 2S 0.00000 -0.22670 0.10870 0.00000 0.46033
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63 5PX -0.45631 0.00000 0.00000 -0.16363 0.00000
64 5PY 0.00000 0.25670 0.27247 0.00000 -0.39827
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67 6D+1 0.09186 0.00000 0.00000 0.05649 0.00000
68 6D-1 0.00000 -0.00147 -0.07349 0.00000 -0.07414
69 6D+2 0.00000 -0.06836 0.02957 0.00000 -0.15677
70 6D-2 -0.02862 0.00000 0.00000 0.11207 0.00000
71 6 H 1S 0.00000 0.00000 -0.10512 0.61595 -0.07882
72 2S 0.00000 0.00000 0.04334 -0.43514 0.22801
73 3PX 0.00000 0.00000 -0.02570 -0.04723 -0.00258
74 3PY -0.04242 0.00897 0.00000 0.00000 0.00000
75 3PZ 0.00000 0.00000 -0.00542 0.07830 -0.04793
76 7 H 1S 0.00000 0.00000 -0.10512 -0.61595 -0.07882
77 2S 0.00000 0.00000 0.04334 0.43514 0.22801
78 3PX 0.00000 0.00000 0.02570 -0.04723 0.00258
79 3PY 0.04242 0.00897 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 -0.00542 -0.07830 -0.04793
81 8 H 1S 0.00000 0.37742 0.24442 0.00000 -0.29515
82 2S 0.00000 -0.72648 -0.66022 0.00000 0.03007
83 3PX -0.00243 0.00000 0.00000 -0.03926 0.00000
84 3PY 0.00000 0.09941 0.07363 0.00000 -0.02620
85 3PZ 0.00000 0.02347 0.04617 0.00000 -0.03618
86 9 H 1S 0.00000 -0.37742 0.24442 0.00000 -0.29515
87 2S 0.00000 0.72648 -0.66022 0.00000 0.03007
88 3PX 0.00243 0.00000 0.00000 -0.03926 0.00000
89 3PY 0.00000 0.09941 -0.07363 0.00000 0.02620
90 3PZ 0.00000 -0.02347 0.04617 0.00000 -0.03618
91 10 H 1S 0.00000 -0.23383 -0.32283 0.00000 0.02843
92 2S 0.00000 0.68716 0.66914 0.00000 -0.05079
93 3PX 0.00854 0.00000 0.00000 -0.00549 0.00000
94 3PY 0.00000 -0.02010 -0.04112 0.00000 0.01141
95 3PZ 0.00000 0.06367 0.07634 0.00000 -0.04767
96 11 H 1S 0.00000 0.23383 -0.32283 0.00000 0.02843
97 2S 0.00000 -0.68716 0.66914 0.00000 -0.05079
98 3PX -0.00854 0.00000 0.00000 -0.00549 0.00000
99 3PY 0.00000 -0.02010 0.04112 0.00000 -0.01141
100 3PZ 0.00000 -0.06367 0.07634 0.00000 -0.04767
41 42 43 44 45
(B1)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 0.82039 0.83773 0.85141 0.88022 0.89201
1 1 C 1S 0.00000 0.00000 0.00000 0.03639 0.00000
2 2S 0.00000 0.00000 0.00000 -0.26591 0.00000
3 3S 0.00000 0.00000 0.00000 -1.41017 0.00000
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5 4PY 0.00000 -0.37184 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.36592 0.00000
7 5PX -0.65979 0.00000 0.00000 0.00000 2.48250
8 5PY 0.00000 1.72597 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 1.95301 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.02007 0.00000
11 6D+1 0.08381 0.00000 0.00000 0.00000 0.23521
12 6D-1 0.00000 -0.17662 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.30973 0.00000
14 6D-2 0.00000 0.00000 0.03639 0.00000 0.00000
15 2 C 1S 0.00000 0.02100 0.00000 -0.02649 0.00000
16 2S 0.00000 0.01831 0.00000 -0.06819 0.00000
17 3S 0.00000 -0.72203 0.00000 0.29199 0.00000
18 4PX -0.62410 0.00000 0.42320 0.00000 -0.10051
19 4PY 0.00000 -0.37489 0.00000 0.27731 0.00000
20 4PZ 0.00000 0.02612 0.00000 -0.20758 0.00000
21 5PX 1.08598 0.00000 -0.81495 0.00000 -0.30081
22 5PY 0.00000 1.32268 0.00000 -1.28915 0.00000
23 5PZ 0.00000 -0.44109 0.00000 0.94050 0.00000
24 6D 0 0.00000 -0.12733 0.00000 -0.12844 0.00000
25 6D+1 -0.04061 0.00000 0.06149 0.00000 -0.05206
26 6D-1 0.00000 0.16389 0.00000 -0.12865 0.00000
27 6D+2 0.00000 -0.03122 0.00000 0.03566 0.00000
28 6D-2 -0.00088 0.00000 0.03274 0.00000 0.01174
29 3 C 1S 0.00000 -0.02100 0.00000 -0.02649 0.00000
30 2S 0.00000 -0.01831 0.00000 -0.06819 0.00000
31 3S 0.00000 0.72203 0.00000 0.29199 0.00000
32 4PX -0.62410 0.00000 -0.42320 0.00000 -0.10051
33 4PY 0.00000 -0.37489 0.00000 -0.27731 0.00000
34 4PZ 0.00000 -0.02612 0.00000 -0.20758 0.00000
35 5PX 1.08598 0.00000 0.81495 0.00000 -0.30081
36 5PY 0.00000 1.32268 0.00000 1.28915 0.00000
37 5PZ 0.00000 0.44109 0.00000 0.94050 0.00000
38 6D 0 0.00000 0.12733 0.00000 -0.12844 0.00000
39 6D+1 -0.04061 0.00000 -0.06149 0.00000 -0.05206
40 6D-1 0.00000 0.16389 0.00000 0.12865 0.00000
41 6D+2 0.00000 0.03122 0.00000 0.03566 0.00000
42 6D-2 0.00088 0.00000 0.03274 0.00000 -0.01174
43 4 C 1S 0.00000 0.02070 0.00000 0.00467 0.00000
44 2S 0.00000 0.00970 0.00000 -0.05806 0.00000
45 3S 0.00000 -0.87823 0.00000 0.30392 0.00000
46 4PX 0.38998 0.00000 -0.64726 0.00000 -0.03478
47 4PY 0.00000 -0.34336 0.00000 -0.02102 0.00000
48 4PZ 0.00000 0.10575 0.00000 -0.31799 0.00000
49 5PX -0.63443 0.00000 1.27957 0.00000 0.00196
50 5PY 0.00000 1.38688 0.00000 0.22528 0.00000
51 5PZ 0.00000 -0.42923 0.00000 0.81763 0.00000
52 6D 0 0.00000 0.13109 0.00000 0.02156 0.00000
53 6D+1 -0.05606 0.00000 0.04901 0.00000 0.05118
54 6D-1 0.00000 -0.06575 0.00000 0.15714 0.00000
55 6D+2 0.00000 0.10177 0.00000 0.01153 0.00000
56 6D-2 -0.07517 0.00000 -0.02784 0.00000 -0.06808
57 5 C 1S 0.00000 -0.02070 0.00000 0.00467 0.00000
58 2S 0.00000 -0.00970 0.00000 -0.05806 0.00000
59 3S 0.00000 0.87823 0.00000 0.30392 0.00000
60 4PX 0.38998 0.00000 0.64726 0.00000 -0.03478
61 4PY 0.00000 -0.34336 0.00000 0.02102 0.00000
62 4PZ 0.00000 -0.10575 0.00000 -0.31799 0.00000
63 5PX -0.63443 0.00000 -1.27957 0.00000 0.00196
64 5PY 0.00000 1.38688 0.00000 -0.22528 0.00000
65 5PZ 0.00000 0.42923 0.00000 0.81763 0.00000
66 6D 0 0.00000 -0.13109 0.00000 0.02156 0.00000
67 6D+1 -0.05606 0.00000 -0.04901 0.00000 0.05118
68 6D-1 0.00000 -0.06575 0.00000 -0.15714 0.00000
69 6D+2 0.00000 -0.10177 0.00000 0.01153 0.00000
70 6D-2 0.07517 0.00000 -0.02784 0.00000 0.06808
71 6 H 1S -0.05144 0.00000 0.00000 0.25691 0.01294
72 2S 0.09655 0.00000 0.00000 -1.03609 1.50580
73 3PX 0.01303 0.00000 0.00000 -0.13520 0.16831
74 3PY 0.00000 -0.02009 0.05565 0.00000 0.00000
75 3PZ 0.03986 0.00000 0.00000 0.04358 -0.14588
76 7 H 1S 0.05144 0.00000 0.00000 0.25691 -0.01294
77 2S -0.09655 0.00000 0.00000 -1.03609 -1.50580
78 3PX 0.01303 0.00000 0.00000 0.13520 0.16831
79 3PY 0.00000 -0.02009 -0.05565 0.00000 0.00000
80 3PZ -0.03986 0.00000 0.00000 0.04358 0.14588
81 8 H 1S 0.00000 0.13288 0.00000 -0.03647 0.00000
82 2S 0.00000 -1.03354 0.00000 0.55589 0.00000
83 3PX -0.00217 0.00000 0.00802 0.00000 -0.03361
84 3PY 0.00000 0.10634 0.00000 -0.06812 0.00000
85 3PZ 0.00000 0.03235 0.00000 -0.01521 0.00000
86 9 H 1S 0.00000 -0.13288 0.00000 -0.03647 0.00000
87 2S 0.00000 1.03354 0.00000 0.55589 0.00000
88 3PX -0.00217 0.00000 -0.00802 0.00000 -0.03361
89 3PY 0.00000 0.10634 0.00000 0.06812 0.00000
90 3PZ 0.00000 -0.03235 0.00000 -0.01521 0.00000
91 10 H 1S 0.00000 0.11892 0.00000 0.03960 0.00000
92 2S 0.00000 -0.87754 0.00000 0.54884 0.00000
93 3PX -0.00146 0.00000 -0.00042 0.00000 -0.03676
94 3PY 0.00000 0.05814 0.00000 -0.04146 0.00000
95 3PZ 0.00000 -0.06413 0.00000 0.04815 0.00000
96 11 H 1S 0.00000 -0.11892 0.00000 0.03960 0.00000
97 2S 0.00000 0.87754 0.00000 0.54884 0.00000
98 3PX -0.00146 0.00000 0.00042 0.00000 -0.03676
99 3PY 0.00000 0.05814 0.00000 0.04146 0.00000
100 3PZ 0.00000 0.06413 0.00000 0.04815 0.00000
46 47 48 49 50
(A1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.91509 0.94046 0.96458 0.98876 1.02508
1 1 C 1S 0.06544 0.01594 0.00000 -0.00898 0.00000
2 2S -0.64706 -0.20483 0.00000 -0.27159 0.00000
3 3S 1.99866 1.81147 0.00000 0.40397 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.23967 0.00000 0.40601
6 4PZ -0.21943 0.27448 0.00000 -0.24011 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -1.59294 0.00000 -3.09103
9 5PZ -0.30566 -1.23315 0.00000 0.48860 0.00000
10 6D 0 -0.02333 0.13404 0.00000 0.06144 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.20135 0.00000 0.18037
13 6D+2 0.03346 -0.05861 0.00000 0.11383 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00711 -0.01241 0.00319 -0.00437 -0.02131
16 2S 0.32909 0.00188 -0.09235 -0.54839 -0.54451
17 3S -0.47153 -1.29010 1.50685 1.03567 0.74288
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.29363 -0.51602 0.39883 -0.15403 -0.08756
20 4PZ 0.26595 -0.17364 -0.00642 -0.20923 -0.47140
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.60923 2.17578 -2.23739 0.52382 0.19395
23 5PZ -0.36513 0.72620 0.53497 0.84475 3.09653
24 6D 0 0.06805 -0.13720 0.06959 -0.12114 -0.16231
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.08548 0.02970 0.01293 0.01436 -0.17027
27 6D+2 0.01039 0.01019 -0.02672 -0.07768 -0.00023
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00711 -0.01241 -0.00319 -0.00437 0.02131
30 2S 0.32909 0.00188 0.09235 -0.54839 0.54451
31 3S -0.47153 -1.29010 -1.50685 1.03567 -0.74288
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.29363 0.51602 0.39883 0.15403 -0.08756
34 4PZ 0.26595 -0.17364 0.00642 -0.20923 0.47140
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.60923 -2.17578 -2.23739 -0.52382 0.19395
37 5PZ -0.36513 0.72620 -0.53497 0.84475 -3.09653
38 6D 0 0.06805 -0.13720 -0.06959 -0.12114 0.16231
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.08548 -0.02970 0.01293 -0.01436 -0.17027
41 6D+2 0.01039 0.01019 0.02672 -0.07768 0.00023
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01100 0.00267 -0.00954 0.00040 0.01356
44 2S 0.22017 0.08724 -0.00207 -0.69443 -0.21313
45 3S -0.11850 0.56064 -2.03212 2.05557 1.58739
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00892 0.08072 -0.46018 -0.20316 -0.18869
48 4PZ 0.12658 -0.38352 0.38154 0.21275 -0.25648
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.01114 -0.56475 2.86335 0.70265 1.28883
51 5PZ -0.29871 1.46565 -1.84052 -0.45206 1.85039
52 6D 0 -0.00879 0.14293 0.01919 0.07206 0.12908
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.02256 0.12433 -0.00851 -0.09322 0.04370
55 6D+2 -0.02551 -0.00172 0.14546 0.00680 0.02798
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.01100 0.00267 0.00954 0.00040 -0.01356
58 2S 0.22017 0.08724 0.00207 -0.69443 0.21313
59 3S -0.11850 0.56064 2.03212 2.05557 -1.58739
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00892 -0.08072 -0.46018 0.20316 -0.18869
62 4PZ 0.12658 -0.38352 -0.38154 0.21275 0.25648
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.01114 0.56475 2.86335 -0.70265 1.28883
65 5PZ -0.29871 1.46565 1.84052 -0.45206 -1.85039
66 6D 0 -0.00879 0.14293 -0.01919 0.07206 -0.12908
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.02256 -0.12433 -0.00851 0.09322 0.04370
69 6D+2 -0.02551 -0.00172 -0.14546 0.00680 -0.02798
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
72 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
73 3PX -0.18284 0.04216 0.00000 -0.05888 0.00000
74 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
75 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
76 7 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
77 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
78 3PX 0.18284 -0.04216 0.00000 0.05888 0.00000
79 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
80 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
81 8 H 1S -0.09336 -0.01876 0.03203 -0.18685 -0.18197
82 2S -0.04343 -1.29601 0.93562 -0.81210 -0.79423
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00157 0.11836 -0.06537 0.10409 0.09266
85 3PZ 0.03543 0.03631 -0.02418 0.02767 -0.01022
86 9 H 1S -0.09336 -0.01876 -0.03203 -0.18685 0.18197
87 2S -0.04343 -1.29601 -0.93562 -0.81210 0.79423
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00157 -0.11836 -0.06537 -0.10409 0.09266
90 3PZ 0.03543 0.03631 0.02418 0.02767 0.01022
91 10 H 1S -0.20248 0.01624 -0.10640 -0.14554 0.06619
92 2S -0.08229 0.93944 -1.52083 -0.97203 0.20258
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00552 -0.05272 0.05346 0.08300 -0.01640
95 3PZ 0.02304 0.07003 -0.09548 -0.12990 -0.03791
96 11 H 1S -0.20248 0.01624 0.10640 -0.14554 -0.06619
97 2S -0.08229 0.93944 1.52083 -0.97203 -0.20258
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY -0.00552 0.05272 0.05346 -0.08300 -0.01640
100 3PZ 0.02304 0.07003 0.09548 -0.12990 0.03791
51 52 53 54 55
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.07501 1.13582 1.17322 1.17511 1.23833
1 1 C 1S 0.00000 0.00000 0.00000 0.03742 0.00000
2 2S 0.00000 0.00000 0.00000 0.46549 0.00000
3 3S 0.00000 0.00000 0.00000 -1.90480 0.00000
4 4PX 0.00000 0.00000 -0.20381 0.00000 0.00000
5 4PY -0.03315 0.00000 0.00000 0.00000 0.09872
6 4PZ 0.00000 0.00000 0.00000 0.25829 0.00000
7 5PX 0.00000 0.00000 1.11489 0.00000 0.00000
8 5PY 0.05196 0.00000 0.00000 0.00000 -0.49060
9 5PZ 0.00000 0.00000 0.00000 -0.77807 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.11792 0.00000
11 6D+1 0.00000 0.00000 0.06905 0.00000 0.00000
12 6D-1 0.03564 0.00000 0.00000 0.00000 -0.10856
13 6D+2 0.00000 0.00000 0.00000 -0.06044 0.00000
14 6D-2 0.00000 0.47465 0.00000 0.00000 0.00000
15 2 C 1S -0.00678 0.00000 0.00000 0.00997 0.01308
16 2S -0.76148 0.00000 0.00000 0.82167 0.38897
17 3S 3.33032 0.00000 0.00000 -2.96997 0.28191
18 4PX 0.00000 0.00998 0.10716 0.00000 0.00000
19 4PY -0.16355 0.00000 0.00000 -0.02229 -0.24432
20 4PZ 0.11674 0.00000 0.00000 -0.03768 -0.09222
21 5PX 0.00000 -0.17608 -0.26061 0.00000 0.00000
22 5PY 0.52234 0.00000 0.00000 -0.66065 1.94576
23 5PZ -1.14495 0.00000 0.00000 1.40775 0.81947
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92 2S -0.62772 0.00000 0.00000 -0.49002 -0.48353
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56 57 58 59 60
(B1)--V (B2)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 1.24780 1.28115 1.31396 1.33769 1.45988
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67 6D+1 0.09054 0.00000 -0.27320 0.00000 0.00000
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69 6D+2 0.00000 0.00438 0.00000 -0.20448 0.13389
70 6D-2 -0.46648 0.00000 -0.05089 0.00000 0.00000
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85 3PZ 0.00000 0.03122 0.00000 0.10992 -0.08110
86 9 H 1S 0.00000 -0.45984 0.00000 0.35002 0.68557
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61 62 63 64 65
(B2)--V (A1)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.50631 1.52716 1.61924 1.62122 1.75113
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66 67 68 69 70
(A2)--V (A1)--V (B2)--V (B1)--V (B1)--V
Eigenvalues -- 1.75167 1.80086 1.81051 1.85090 1.88072
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44 2S 0.00000 -0.23071 0.50745 0.00000 0.00000
45 3S 0.00000 0.21253 -0.54072 0.00000 0.00000
46 4PX 0.15895 0.00000 0.00000 -0.00499 0.19493
47 4PY 0.00000 0.03542 -0.11666 0.00000 0.00000
48 4PZ 0.00000 -0.02282 0.19440 0.00000 0.00000
49 5PX 0.82881 0.00000 0.00000 0.11592 0.26137
50 5PY 0.00000 -0.25683 0.34624 0.00000 0.00000
51 5PZ 0.00000 0.64718 -1.13677 0.00000 0.00000
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53 6D+1 0.16579 0.00000 0.00000 0.31305 0.26795
54 6D-1 0.00000 0.35149 0.00148 0.00000 0.00000
55 6D+2 0.00000 -0.09625 -0.08978 0.00000 0.00000
56 6D-2 -0.36207 0.00000 0.00000 0.07051 0.29355
57 5 C 1S 0.00000 -0.01831 0.00168 0.00000 0.00000
58 2S 0.00000 -0.23071 -0.50745 0.00000 0.00000
59 3S 0.00000 0.21253 0.54072 0.00000 0.00000
60 4PX -0.15895 0.00000 0.00000 -0.00499 0.19493
61 4PY 0.00000 -0.03542 -0.11666 0.00000 0.00000
62 4PZ 0.00000 -0.02282 -0.19440 0.00000 0.00000
63 5PX -0.82881 0.00000 0.00000 0.11592 0.26137
64 5PY 0.00000 0.25683 0.34624 0.00000 0.00000
65 5PZ 0.00000 0.64718 1.13677 0.00000 0.00000
66 6D 0 0.00000 0.17112 0.19225 0.00000 0.00000
67 6D+1 -0.16579 0.00000 0.00000 0.31305 0.26795
68 6D-1 0.00000 -0.35149 0.00148 0.00000 0.00000
69 6D+2 0.00000 -0.09625 0.08978 0.00000 0.00000
70 6D-2 -0.36207 0.00000 0.00000 -0.07051 -0.29355
71 6 H 1S 0.00000 -0.09762 0.00000 -0.18594 0.54072
72 2S 0.00000 0.10660 0.00000 0.18047 0.26302
73 3PX 0.00000 0.05670 0.00000 -0.02607 -0.36932
74 3PY 0.08286 0.00000 -0.00476 0.00000 0.00000
75 3PZ 0.00000 0.19772 0.00000 -0.22576 -0.24290
76 7 H 1S 0.00000 -0.09762 0.00000 0.18594 -0.54072
77 2S 0.00000 0.10660 0.00000 -0.18047 -0.26302
78 3PX 0.00000 -0.05670 0.00000 -0.02607 -0.36932
79 3PY -0.08286 0.00000 -0.00476 0.00000 0.00000
80 3PZ 0.00000 0.19772 0.00000 0.22576 0.24290
81 8 H 1S 0.00000 0.08701 -0.07291 0.00000 0.00000
82 2S 0.00000 -0.20184 0.09119 0.00000 0.00000
83 3PX 0.31301 0.00000 0.00000 0.62591 -0.02404
84 3PY 0.00000 -0.11538 0.16919 0.00000 0.00000
85 3PZ 0.00000 0.34141 -0.45718 0.00000 0.00000
86 9 H 1S 0.00000 0.08701 0.07291 0.00000 0.00000
87 2S 0.00000 -0.20184 -0.09119 0.00000 0.00000
88 3PX -0.31301 0.00000 0.00000 0.62591 -0.02404
89 3PY 0.00000 0.11538 0.16919 0.00000 0.00000
90 3PZ 0.00000 0.34141 0.45718 0.00000 0.00000
91 10 H 1S 0.00000 0.30770 -0.17081 0.00000 0.00000
92 2S 0.00000 0.10438 -0.29739 0.00000 0.00000
93 3PX -0.46696 0.00000 0.00000 0.21438 -0.26837
94 3PY 0.00000 -0.08741 0.21606 0.00000 0.00000
95 3PZ 0.00000 -0.20781 0.11292 0.00000 0.00000
96 11 H 1S 0.00000 0.30770 0.17081 0.00000 0.00000
97 2S 0.00000 0.10438 0.29739 0.00000 0.00000
98 3PX 0.46696 0.00000 0.00000 0.21438 -0.26837
99 3PY 0.00000 0.08741 0.21606 0.00000 0.00000
100 3PZ 0.00000 -0.20781 -0.11292 0.00000 0.00000
71 72 73 74 75
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 1.92402 1.94736 1.95918 2.00112 2.02861
1 1 C 1S -0.13236 0.00000 -0.06253 0.00000 -0.06493
2 2S -0.98721 0.00000 -0.04219 0.00000 0.12458
3 3S 6.03022 0.00000 4.11256 0.00000 1.77720
4 4PX 0.00000 0.00000 0.00000 -0.13079 0.00000
5 4PY 0.00000 0.44484 0.00000 0.00000 0.00000
6 4PZ -0.24939 0.00000 -0.36875 0.00000 -0.24529
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8 5PY 0.00000 -0.27457 0.00000 0.00000 0.00000
9 5PZ -2.64709 0.00000 -0.24244 0.00000 -1.24944
10 6D 0 0.52044 0.00000 -0.14457 0.00000 -0.05445
11 6D+1 0.00000 0.00000 0.00000 0.43690 0.00000
12 6D-1 0.00000 0.09320 0.00000 0.00000 0.00000
13 6D+2 0.05075 0.00000 0.21976 0.00000 -0.74342
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06903 0.02159 0.02261 0.00000 0.01935
16 2S 0.42580 0.37347 0.39958 0.00000 0.08586
17 3S -3.68845 0.12903 -1.52696 0.00000 -0.29287
18 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
19 4PY 0.08410 -0.16398 -0.12618 0.00000 0.29802
20 4PZ -0.02944 -0.12015 0.00160 0.00000 -0.55528
21 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
22 5PY 2.01700 1.45462 1.88358 0.00000 0.17550
23 5PZ 0.14630 0.12996 -1.11740 0.00000 -0.65365
24 6D 0 -0.18081 -0.33391 -0.04204 0.00000 0.11419
25 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
26 6D-1 0.22151 0.27665 0.30614 0.00000 0.28620
27 6D+2 0.32504 0.02680 0.14938 0.00000 0.27755
28 6D-2 0.00000 0.00000 0.00000 0.10641 0.00000
29 3 C 1S 0.06903 -0.02159 0.02261 0.00000 0.01935
30 2S 0.42580 -0.37347 0.39958 0.00000 0.08586
31 3S -3.68845 -0.12903 -1.52696 0.00000 -0.29287
32 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
33 4PY -0.08410 -0.16398 0.12618 0.00000 -0.29802
34 4PZ -0.02944 0.12015 0.00160 0.00000 -0.55528
35 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
36 5PY -2.01700 1.45462 -1.88358 0.00000 -0.17550
37 5PZ 0.14630 -0.12996 -1.11740 0.00000 -0.65365
38 6D 0 -0.18081 0.33391 -0.04204 0.00000 0.11419
39 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
40 6D-1 -0.22151 0.27665 -0.30614 0.00000 -0.28620
41 6D+2 0.32504 -0.02680 0.14938 0.00000 0.27755
42 6D-2 0.00000 0.00000 0.00000 -0.10641 0.00000
43 4 C 1S 0.01619 0.00818 -0.00657 0.00000 0.02375
44 2S 0.60033 -0.06245 -0.27720 0.00000 -0.01320
45 3S 0.84337 1.25572 -0.40469 0.00000 -0.75911
46 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
47 4PY -0.00030 0.20696 0.08915 0.00000 -0.24732
48 4PZ 0.30971 0.16969 -0.05722 0.00000 -0.15064
49 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
50 5PY 0.03567 -1.10580 -1.21370 0.00000 0.02726
51 5PZ 0.27377 -0.91537 0.54723 0.00000 -0.65770
52 6D 0 -0.06365 0.01208 0.14603 0.00000 -0.08947
53 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
54 6D-1 0.14234 -0.24919 0.00910 0.00000 -0.27779
55 6D+2 0.30973 0.13366 -0.00390 0.00000 0.14233
56 6D-2 0.00000 0.00000 0.00000 -0.27686 0.00000
57 5 C 1S 0.01619 -0.00818 -0.00657 0.00000 0.02375
58 2S 0.60033 0.06245 -0.27720 0.00000 -0.01320
59 3S 0.84337 -1.25572 -0.40469 0.00000 -0.75911
60 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
61 4PY 0.00030 0.20696 -0.08915 0.00000 0.24732
62 4PZ 0.30971 -0.16969 -0.05722 0.00000 -0.15064
63 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
64 5PY -0.03567 -1.10580 1.21370 0.00000 -0.02726
65 5PZ 0.27377 0.91537 0.54723 0.00000 -0.65770
66 6D 0 -0.06365 -0.01208 0.14603 0.00000 -0.08947
67 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
68 6D-1 -0.14234 -0.24919 -0.00910 0.00000 0.27779
69 6D+2 0.30973 -0.13366 -0.00390 0.00000 0.14233
70 6D-2 0.00000 0.00000 0.00000 0.27686 0.00000
71 6 H 1S -0.36863 0.00000 -0.48232 0.43739 0.19435
72 2S 0.18840 0.00000 0.01132 0.01686 0.11262
73 3PX 0.15263 0.00000 -0.03829 -0.24385 -0.03615
74 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
75 3PZ 0.17112 0.00000 -0.22788 0.10093 0.28121
76 7 H 1S -0.36863 0.00000 -0.48232 -0.43739 0.19435
77 2S 0.18840 0.00000 0.01132 -0.01686 0.11262
78 3PX -0.15263 0.00000 0.03829 -0.24385 0.03615
79 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
80 3PZ 0.17112 0.00000 -0.22788 -0.10093 0.28121
81 8 H 1S -0.02192 -0.51580 -0.18275 0.00000 0.09158
82 2S -0.39742 -0.35838 -0.37279 0.00000 0.04625
83 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
84 3PY -0.03655 -0.19582 -0.20558 0.00000 0.07023
85 3PZ -0.22471 -0.10579 0.29075 0.00000 0.13568
86 9 H 1S -0.02192 0.51580 -0.18275 0.00000 0.09158
87 2S -0.39742 0.35838 -0.37279 0.00000 0.04625
88 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
89 3PY 0.03655 -0.19582 0.20558 0.00000 -0.07023
90 3PZ -0.22471 0.10579 0.29075 0.00000 0.13568
91 10 H 1S 0.11824 -0.29402 0.28056 0.00000 -0.11825
92 2S -0.07762 -0.03356 0.37839 0.00000 -0.13646
93 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
94 3PY 0.13223 0.21672 0.32791 0.00000 0.03905
95 3PZ -0.04584 0.32533 0.28620 0.00000 0.26682
96 11 H 1S 0.11824 0.29402 0.28056 0.00000 -0.11825
97 2S -0.07762 0.03356 0.37839 0.00000 -0.13646
98 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
99 3PY -0.13223 0.21672 -0.32791 0.00000 -0.03905
100 3PZ -0.04584 -0.32533 0.28620 0.00000 0.26682
76 77 78 79 80
(B2)--V (A2)--V (B1)--V (B2)--V (A2)--V
Eigenvalues -- 2.03530 2.04709 2.05004 2.09862 2.09994
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 -0.00557 0.00000 0.00000
5 4PY 0.10231 0.00000 0.00000 -0.29616 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.50150 0.00000 0.00000
8 5PY -0.09262 0.00000 0.00000 -1.89383 0.00000
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 -0.32461 0.00000 0.00000
12 6D-1 -0.33705 0.00000 0.00000 -0.00175 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.13499 0.00000 0.00000 0.53927
15 2 C 1S -0.00342 0.00000 0.00000 -0.02467 0.00000
16 2S -0.73489 0.00000 0.00000 -0.25300 0.00000
17 3S -0.24286 0.00000 0.00000 -0.01055 0.00000
18 4PX 0.00000 -0.20330 0.03106 0.00000 -0.19941
19 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
20 4PZ -0.00209 0.00000 0.00000 0.23312 0.00000
21 5PX 0.00000 -0.09372 -0.30214 0.00000 -0.10009
22 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
23 5PZ 0.63705 0.00000 0.00000 1.31702 0.00000
24 6D 0 -0.21846 0.00000 0.00000 -0.11137 0.00000
25 6D+1 0.00000 -0.14972 -0.68442 0.00000 0.28124
26 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
27 6D+2 -0.20357 0.00000 0.00000 -0.36641 0.00000
28 6D-2 0.00000 -0.43479 0.19556 0.00000 0.14948
29 3 C 1S 0.00342 0.00000 0.00000 0.02467 0.00000
30 2S 0.73489 0.00000 0.00000 0.25300 0.00000
31 3S 0.24286 0.00000 0.00000 0.01055 0.00000
32 4PX 0.00000 0.20330 0.03106 0.00000 0.19941
33 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
34 4PZ 0.00209 0.00000 0.00000 -0.23312 0.00000
35 5PX 0.00000 0.09372 -0.30214 0.00000 0.10009
36 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
37 5PZ -0.63705 0.00000 0.00000 -1.31702 0.00000
38 6D 0 0.21846 0.00000 0.00000 0.11137 0.00000
39 6D+1 0.00000 0.14972 -0.68442 0.00000 -0.28124
40 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
41 6D+2 0.20357 0.00000 0.00000 0.36641 0.00000
42 6D-2 0.00000 -0.43479 -0.19556 0.00000 0.14948
43 4 C 1S 0.01100 0.00000 0.00000 -0.04380 0.00000
44 2S -0.04146 0.00000 0.00000 -0.08604 0.00000
45 3S -1.49155 0.00000 0.00000 2.62436 0.00000
46 4PX 0.00000 -0.12766 -0.08981 0.00000 0.00316
47 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
48 4PZ 0.22777 0.00000 0.00000 0.08496 0.00000
49 5PX 0.00000 -0.08237 -0.05852 0.00000 -0.04485
50 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
51 5PZ 0.67079 0.00000 0.00000 1.42162 0.00000
52 6D 0 0.27672 0.00000 0.00000 -0.02348 0.00000
53 6D+1 0.00000 0.31265 -0.45812 0.00000 0.28561
54 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
55 6D+2 0.12144 0.00000 0.00000 -0.34937 0.00000
56 6D-2 0.00000 -0.04175 -0.07720 0.00000 0.77593
57 5 C 1S -0.01100 0.00000 0.00000 0.04380 0.00000
58 2S 0.04146 0.00000 0.00000 0.08604 0.00000
59 3S 1.49155 0.00000 0.00000 -2.62436 0.00000
60 4PX 0.00000 0.12766 -0.08981 0.00000 -0.00316
61 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
62 4PZ -0.22777 0.00000 0.00000 -0.08496 0.00000
63 5PX 0.00000 0.08237 -0.05852 0.00000 0.04485
64 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
65 5PZ -0.67079 0.00000 0.00000 -1.42162 0.00000
66 6D 0 -0.27672 0.00000 0.00000 0.02348 0.00000
67 6D+1 0.00000 -0.31265 -0.45812 0.00000 -0.28561
68 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
69 6D+2 -0.12144 0.00000 0.00000 0.34937 0.00000
70 6D-2 0.00000 -0.04175 0.07720 0.00000 0.77593
71 6 H 1S 0.00000 0.00000 0.23063 0.00000 0.00000
72 2S 0.00000 0.00000 0.50017 0.00000 0.00000
73 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
74 3PY -0.20326 0.06460 0.00000 0.69013 0.40842
75 3PZ 0.00000 0.00000 -0.34356 0.00000 0.00000
76 7 H 1S 0.00000 0.00000 -0.23063 0.00000 0.00000
77 2S 0.00000 0.00000 -0.50017 0.00000 0.00000
78 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
79 3PY -0.20326 -0.06460 0.00000 0.69013 -0.40842
80 3PZ 0.00000 0.00000 0.34356 0.00000 0.00000
81 8 H 1S 0.07303 0.00000 0.00000 -0.27653 0.00000
82 2S 0.35911 0.00000 0.00000 -0.06502 0.00000
83 3PX 0.00000 0.63517 0.11303 0.00000 -0.04846
84 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
85 3PZ -0.20094 0.00000 0.00000 0.13627 0.00000
86 9 H 1S -0.07303 0.00000 0.00000 0.27653 0.00000
87 2S -0.35911 0.00000 0.00000 0.06502 0.00000
88 3PX 0.00000 -0.63517 0.11303 0.00000 0.04846
89 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
90 3PZ 0.20094 0.00000 0.00000 -0.13627 0.00000
91 10 H 1S -0.03445 0.00000 0.00000 0.04794 0.00000
92 2S -0.05430 0.00000 0.00000 0.41493 0.00000
93 3PX 0.00000 0.40779 -0.19184 0.00000 -0.14995
94 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
95 3PZ -0.10491 0.00000 0.00000 -0.12535 0.00000
96 11 H 1S 0.03445 0.00000 0.00000 -0.04794 0.00000
97 2S 0.05430 0.00000 0.00000 -0.41493 0.00000
98 3PX 0.00000 -0.40779 -0.19184 0.00000 0.14995
99 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
100 3PZ 0.10491 0.00000 0.00000 0.12535 0.00000
81 82 83 84 85
(B2)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.13189 2.18319 2.19848 2.30227 2.30252
1 1 C 1S 0.00000 0.00000 -0.04291 0.00000 0.05803
2 2S 0.00000 0.00000 -0.80097 0.00000 0.64032
3 3S 0.00000 0.00000 2.17988 0.00000 -4.38137
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.21990 -0.40852 0.00000 0.15393 0.00000
6 4PZ 0.00000 0.00000 0.22439 0.00000 0.18467
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -2.69472 -0.73755 0.00000 -0.49470 0.00000
9 5PZ 0.00000 0.00000 -0.33950 0.00000 1.91353
10 6D 0 0.00000 0.00000 0.27887 0.00000 -0.12606
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.62897 0.91732 0.00000 0.21406 0.00000
13 6D+2 0.00000 0.00000 0.14875 0.00000 -0.40231
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00224 -0.08252 -0.01344 0.04767 -0.07447
16 2S 0.39612 -0.36112 0.44196 0.41301 -0.95305
17 3S -0.95134 2.10437 1.05771 -3.54382 4.71258
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.23728 -0.23027 -0.22767 0.20939 -0.17888
20 4PZ 0.23320 0.03273 -0.50300 0.50605 -0.13725
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.25424 -1.17464 0.19800 1.10359 -2.35506
23 5PZ 2.78592 -0.34831 -1.20635 1.89946 -0.86705
24 6D 0 0.12280 0.41309 0.34937 -0.36484 0.10241
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.17333 -0.02811 -0.04277 -0.21866 0.36319
27 6D+2 0.00124 -0.50564 -0.23722 0.30274 -0.34702
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00224 0.08252 -0.01344 -0.04767 -0.07447
30 2S -0.39612 0.36112 0.44196 -0.41301 -0.95305
31 3S 0.95134 -2.10437 1.05771 3.54382 4.71258
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.23728 -0.23027 0.22767 0.20939 0.17888
34 4PZ -0.23320 -0.03273 -0.50300 -0.50605 -0.13725
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36 5PY -0.25424 -1.17464 -0.19800 1.10359 2.35506
37 5PZ -2.78592 0.34831 -1.20635 -1.89946 -0.86705
38 6D 0 -0.12280 -0.41309 0.34937 0.36484 0.10241
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.17333 -0.02811 0.04277 -0.21866 -0.36319
41 6D+2 -0.00124 0.50564 -0.23722 -0.30274 -0.34702
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02941 -0.05056 0.05360 -0.07402 0.03376
44 2S -0.11204 -0.65591 0.14210 -0.33741 0.47232
45 3S 0.14605 1.11038 -1.97588 5.08044 -2.61943
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.39902 -0.31285 -0.15118 -0.28753 -0.08865
48 4PZ -0.00815 -0.30129 -0.36798 0.56051 -0.35683
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 2.43503 -1.36001 -0.41448 -0.52106 0.21948
51 5PZ 1.82017 -0.11035 -0.94601 2.47481 -1.54175
52 6D 0 0.24513 -0.09816 -0.70281 0.31877 -0.14191
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.01475 -0.22733 -0.31686 0.02965 0.19181
55 6D+2 0.56894 -0.36012 0.20407 -0.55077 0.21110
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.02941 0.05056 0.05360 0.07402 0.03376
58 2S 0.11204 0.65591 0.14210 0.33741 0.47232
59 3S -0.14605 -1.11038 -1.97588 -5.08044 -2.61943
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.39902 -0.31285 0.15118 -0.28753 0.08865
62 4PZ 0.00815 0.30129 -0.36798 -0.56051 -0.35683
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 2.43503 -1.36001 0.41448 -0.52106 -0.21948
65 5PZ -1.82017 0.11035 -0.94601 -2.47481 -1.54175
66 6D 0 -0.24513 0.09816 -0.70281 -0.31877 -0.14191
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.01475 -0.22733 0.31686 0.02965 -0.19181
69 6D+2 -0.56894 0.36012 0.20407 0.55077 0.21110
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
72 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
73 3PX 0.00000 0.00000 -0.06398 0.00000 -0.20569
74 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
75 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
76 7 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
77 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
78 3PX 0.00000 0.00000 0.06398 0.00000 0.20569
79 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
80 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
81 8 H 1S -0.00866 -0.06425 -0.09532 0.02576 -0.06554
82 2S -0.19598 0.46326 0.03854 -0.45729 0.77684
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.17532 -0.04554 -0.10978 0.31310 -0.25416
85 3PZ -0.46965 -0.15044 0.33363 -0.06900 -0.24641
86 9 H 1S 0.00866 0.06425 -0.09532 -0.02576 -0.06554
87 2S 0.19598 -0.46326 0.03854 0.45729 0.77684
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.17532 -0.04554 0.10978 0.31310 0.25416
90 3PZ 0.46965 0.15044 0.33363 0.06900 -0.24641
91 10 H 1S 0.06375 -0.08622 0.16332 -0.05603 0.02624
92 2S 0.00836 0.30052 -0.19205 0.65348 -0.47704
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.15905 0.02561 -0.10828 -0.29711 0.36069
95 3PZ -0.20539 0.16856 -0.16235 0.22067 -0.07570
96 11 H 1S -0.06375 0.08622 0.16332 0.05603 0.02624
97 2S -0.00836 -0.30052 -0.19205 -0.65348 -0.47704
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY -0.15905 0.02561 0.10828 -0.29711 -0.36069
100 3PZ 0.20539 -0.16856 -0.16235 -0.22067 -0.07570
86 87 88 89 90
(B1)--V (A1)--V (A2)--V (B2)--V (A2)--V
Eigenvalues -- 2.37640 2.42452 2.46676 2.50439 2.55543
1 1 C 1S 0.00000 -0.03625 0.00000 0.00000 0.00000
2 2S 0.00000 0.17604 0.00000 0.00000 0.00000
3 3S 0.00000 1.46229 0.00000 0.00000 0.00000
4 4PX 0.63317 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00033 0.00000
6 4PZ 0.00000 0.10195 0.00000 0.00000 0.00000
7 5PX 0.49591 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.11994 0.00000
9 5PZ 0.00000 0.37368 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.58402 0.00000 0.00000 0.00000
11 6D+1 -0.24521 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.74552 0.00000
13 6D+2 0.00000 -0.62469 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 -0.49780 0.00000 1.04546
15 2 C 1S 0.00000 0.03270 0.00000 -0.02486 0.00000
16 2S 0.00000 0.12792 0.00000 -0.10765 0.00000
17 3S 0.00000 -0.95514 0.00000 0.92969 0.00000
18 4PX -0.07852 0.00000 -0.06855 0.00000 -0.10400
19 4PY 0.00000 0.27937 0.00000 0.35533 0.00000
20 4PZ 0.00000 0.13060 0.00000 -0.31324 0.00000
21 5PX -0.02623 0.00000 -0.07973 0.00000 0.03335
22 5PY 0.00000 0.31010 0.00000 0.16599 0.00000
23 5PZ 0.00000 -0.02868 0.00000 -0.55644 0.00000
24 6D 0 0.00000 -0.46516 0.00000 0.62654 0.00000
25 6D+1 0.14473 0.00000 0.62937 0.00000 -0.37514
26 6D-1 0.00000 0.06252 0.00000 0.18023 0.00000
27 6D+2 0.00000 0.17938 0.00000 0.03158 0.00000
28 6D-2 0.66123 0.00000 0.30797 0.00000 0.51364
29 3 C 1S 0.00000 0.03270 0.00000 0.02486 0.00000
30 2S 0.00000 0.12792 0.00000 0.10765 0.00000
31 3S 0.00000 -0.95514 0.00000 -0.92969 0.00000
32 4PX -0.07852 0.00000 0.06855 0.00000 0.10400
33 4PY 0.00000 -0.27937 0.00000 0.35533 0.00000
34 4PZ 0.00000 0.13060 0.00000 0.31324 0.00000
35 5PX -0.02623 0.00000 0.07973 0.00000 -0.03335
36 5PY 0.00000 -0.31010 0.00000 0.16599 0.00000
37 5PZ 0.00000 -0.02868 0.00000 0.55644 0.00000
38 6D 0 0.00000 -0.46516 0.00000 -0.62654 0.00000
39 6D+1 0.14473 0.00000 -0.62937 0.00000 0.37514
40 6D-1 0.00000 -0.06252 0.00000 0.18023 0.00000
41 6D+2 0.00000 0.17938 0.00000 -0.03158 0.00000
42 6D-2 -0.66123 0.00000 0.30797 0.00000 0.51364
43 4 C 1S 0.00000 -0.00541 0.00000 0.00324 0.00000
44 2S 0.00000 0.15045 0.00000 -0.74306 0.00000
45 3S 0.00000 0.50452 0.00000 -0.59939 0.00000
46 4PX 0.02952 0.00000 0.12792 0.00000 0.02784
47 4PY 0.00000 0.27079 0.00000 -0.16370 0.00000
48 4PZ 0.00000 0.15239 0.00000 -0.01157 0.00000
49 5PX -0.01083 0.00000 0.12280 0.00000 -0.05703
50 5PY 0.00000 -0.04168 0.00000 -0.63490 0.00000
51 5PZ 0.00000 0.29304 0.00000 -0.13457 0.00000
52 6D 0 0.00000 -0.00861 0.00000 0.06219 0.00000
53 6D+1 0.32672 0.00000 0.83406 0.00000 0.13095
54 6D-1 0.00000 0.06940 0.00000 -0.30154 0.00000
55 6D+2 0.00000 -0.19009 0.00000 0.39327 0.00000
56 6D-2 -0.11807 0.00000 -0.16072 0.00000 -0.57981
57 5 C 1S 0.00000 -0.00541 0.00000 -0.00324 0.00000
58 2S 0.00000 0.15045 0.00000 0.74306 0.00000
59 3S 0.00000 0.50452 0.00000 0.59939 0.00000
60 4PX 0.02952 0.00000 -0.12792 0.00000 -0.02784
61 4PY 0.00000 -0.27079 0.00000 -0.16370 0.00000
62 4PZ 0.00000 0.15239 0.00000 0.01157 0.00000
63 5PX -0.01083 0.00000 -0.12280 0.00000 0.05703
64 5PY 0.00000 0.04168 0.00000 -0.63490 0.00000
65 5PZ 0.00000 0.29304 0.00000 0.13457 0.00000
66 6D 0 0.00000 -0.00861 0.00000 -0.06219 0.00000
67 6D+1 0.32672 0.00000 -0.83406 0.00000 -0.13095
68 6D-1 0.00000 -0.06940 0.00000 -0.30154 0.00000
69 6D+2 0.00000 -0.19009 0.00000 -0.39327 0.00000
70 6D-2 0.11807 0.00000 -0.16072 0.00000 -0.57981
71 6 H 1S 0.16490 -0.15494 0.00000 0.00000 0.00000
72 2S 0.43327 -0.27998 0.00000 0.00000 0.00000
73 3PX 0.29638 -0.58169 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 -0.22104 0.31077 0.48373
75 3PZ -0.46431 -0.44988 0.00000 0.00000 0.00000
76 7 H 1S -0.16490 -0.15494 0.00000 0.00000 0.00000
77 2S -0.43327 -0.27998 0.00000 0.00000 0.00000
78 3PX 0.29638 0.58169 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.22104 0.31077 -0.48373
80 3PZ 0.46431 -0.44988 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 -0.07986 0.00000 -0.11882 0.00000
82 2S 0.00000 -0.04454 0.00000 -0.18439 0.00000
83 3PX -0.46787 0.00000 -0.28408 0.00000 -0.23396
84 3PY 0.00000 0.15745 0.00000 0.25030 0.00000
85 3PZ 0.00000 0.18495 0.00000 -0.01548 0.00000
86 9 H 1S 0.00000 -0.07986 0.00000 0.11882 0.00000
87 2S 0.00000 -0.04454 0.00000 0.18439 0.00000
88 3PX -0.46787 0.00000 0.28408 0.00000 0.23396
89 3PY 0.00000 -0.15745 0.00000 0.25030 0.00000
90 3PZ 0.00000 0.18495 0.00000 0.01548 0.00000
91 10 H 1S 0.00000 -0.06912 0.00000 0.24973 0.00000
92 2S 0.00000 0.02839 0.00000 0.34286 0.00000
93 3PX 0.24505 0.00000 0.45709 0.00000 0.30364
94 3PY 0.00000 -0.04341 0.00000 -0.13936 0.00000
95 3PZ 0.00000 -0.21795 0.00000 0.51498 0.00000
96 11 H 1S 0.00000 -0.06912 0.00000 -0.24973 0.00000
97 2S 0.00000 0.02839 0.00000 -0.34286 0.00000
98 3PX 0.24505 0.00000 -0.45709 0.00000 -0.30364
99 3PY 0.00000 0.04341 0.00000 -0.13936 0.00000
100 3PZ 0.00000 -0.21795 0.00000 -0.51498 0.00000
91 92 93 94 95
(A1)--V (A1)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 2.61321 2.76123 2.77277 2.80350 2.89013
1 1 C 1S -0.07271 -0.00255 0.00000 0.02691 0.00486
2 2S -0.03151 0.31781 0.00000 0.07533 1.28674
3 3S 3.80664 0.02556 0.00000 -1.95358 -0.40355
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.44550 0.00000 0.00000
6 4PZ 0.50760 0.86481 0.00000 0.23193 0.33477
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.03604 0.00000 0.00000
9 5PZ -1.02277 0.79883 0.00000 1.10136 0.64983
10 6D 0 -0.45817 -0.06894 0.00000 0.52705 0.23864
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.58070 0.00000 0.00000
13 6D+2 0.26069 0.78564 0.00000 0.06083 0.77764
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.05775 -0.03426 0.00486 -0.04067 -0.00102
16 2S 0.04333 -0.03031 -0.49335 -0.51081 0.37907
17 3S -3.10505 1.62039 -2.69022 1.97192 0.24773
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.47451 0.31325 -0.02155 -0.11564 -0.08741
20 4PZ -0.09281 0.34181 0.27212 0.09408 -0.09868
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 1.22076 -0.10531 1.02825 -1.08539 -0.10507
23 5PZ 0.22859 -0.18037 0.88212 -0.25187 0.36312
24 6D 0 -0.44772 -0.07731 0.14789 0.26932 0.45657
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.29843 -0.45252 0.43472 -0.24008 0.63157
27 6D+2 0.17107 -0.39388 0.34084 -0.00643 0.08112
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.05775 -0.03426 -0.00486 -0.04067 -0.00102
30 2S 0.04333 -0.03031 0.49335 -0.51081 0.37907
31 3S -3.10505 1.62039 2.69022 1.97192 0.24773
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.47451 -0.31325 -0.02155 0.11564 0.08741
34 4PZ -0.09281 0.34181 -0.27212 0.09408 -0.09868
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.22076 0.10531 1.02825 1.08539 0.10507
37 5PZ 0.22859 -0.18037 -0.88212 -0.25187 0.36312
38 6D 0 -0.44772 -0.07731 -0.14789 0.26932 0.45657
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.29843 0.45252 0.43472 0.24008 -0.63157
41 6D+2 0.17107 -0.39388 -0.34084 -0.00643 0.08112
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00407 0.02456 -0.10909 0.02470 -0.03023
44 2S -0.01257 0.64580 -0.68927 -0.28356 -0.69017
45 3S 1.15017 -0.74748 5.59847 -1.65790 0.48123
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.18455 -0.10839 0.05222 -0.57693 -0.01307
48 4PZ 0.39895 0.02523 -0.29636 0.58850 -0.31550
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.19392 -0.07779 -1.63719 -0.15810 0.09286
51 5PZ 0.78239 -0.37736 1.94934 -0.20867 0.16619
52 6D 0 -0.04858 0.44370 0.53719 -0.15850 -0.38416
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.10328 -0.09423 0.48957 0.47469 -0.02732
55 6D+2 -0.12801 0.33131 -0.40876 0.30641 -0.20177
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.00407 0.02456 0.10909 0.02470 -0.03023
58 2S -0.01257 0.64580 0.68927 -0.28356 -0.69017
59 3S 1.15017 -0.74748 -5.59847 -1.65790 0.48123
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.18455 0.10839 0.05222 0.57693 0.01307
62 4PZ 0.39895 0.02523 0.29636 0.58850 -0.31550
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.19392 0.07779 -1.63719 0.15810 -0.09286
65 5PZ 0.78239 -0.37736 -1.94934 -0.20867 0.16619
66 6D 0 -0.04858 0.44370 -0.53719 -0.15850 -0.38416
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.10328 0.09423 0.48957 -0.47469 0.02732
69 6D+2 -0.12801 0.33131 0.40876 0.30641 -0.20177
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
72 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
73 3PX -0.28930 -0.51469 0.00000 -0.25391 -0.57976
74 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
75 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
76 7 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
77 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
78 3PX 0.28930 0.51469 0.00000 0.25391 0.57976
79 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
80 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
81 8 H 1S 0.41799 -0.45830 0.20698 0.24881 -0.15491
82 2S -0.01691 -0.22573 -0.15991 0.29028 -0.07692
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.71420 0.37729 -0.18920 -0.16702 0.29829
85 3PZ 0.05884 0.37661 -0.48893 -0.09122 -0.42526
86 9 H 1S 0.41799 -0.45830 -0.20698 0.24881 -0.15491
87 2S -0.01691 -0.22573 0.15991 0.29028 -0.07692
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.71420 -0.37729 -0.18920 0.16702 -0.29829
90 3PZ 0.05884 0.37661 0.48893 -0.09122 -0.42526
91 10 H 1S 0.16493 -0.19576 -0.17671 0.96332 0.06813
92 2S 0.22665 -0.06617 0.38467 0.34519 0.00132
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.21637 0.40240 0.45531 -0.43403 -0.23349
95 3PZ 0.01922 0.01032 -0.08360 0.90138 -0.04983
96 11 H 1S 0.16493 -0.19576 0.17671 0.96332 0.06813
97 2S 0.22665 -0.06617 -0.38467 0.34519 0.00132
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.21637 -0.40240 0.45531 0.43403 0.23349
100 3PZ 0.01922 0.01032 0.08360 0.90138 -0.04983
96 97 98 99 100
(B1)--V (B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.91337 2.94123 2.97511 3.30619 3.62343
1 1 C 1S 0.00000 0.00000 0.00000 0.01042 0.00000
2 2S 0.00000 0.00000 0.00000 -0.05521 0.00000
3 3S 0.00000 0.00000 0.00000 -0.45177 0.00000
4 4PX 1.20054 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.07407 -0.47036 0.00000 -0.15621
6 4PZ 0.00000 0.00000 0.00000 0.04428 0.00000
7 5PX 1.16982 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.05661 0.37065 0.00000 0.11682
9 5PZ 0.00000 0.00000 0.00000 0.05827 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.86109 0.00000
11 6D+1 1.63711 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.03162 0.46297 0.00000 -0.05249
13 6D+2 0.00000 0.00000 0.00000 -0.33433 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.03315 -0.04865 -0.02775 0.04274
16 2S 0.00000 -0.20007 -0.65497 0.32572 -0.04145
17 3S 0.00000 -1.06070 1.53121 1.44086 -2.07847
18 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.78568 0.07858 0.43560 -0.19939
20 4PZ 0.00000 -0.23140 0.51362 0.10167 -0.17232
21 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.25995 -0.33461 0.13236 0.43534
23 5PZ 0.00000 -0.02993 -0.92433 -0.18263 0.33265
24 6D 0 0.00000 0.23640 -0.25304 -0.72167 0.45733
25 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.38283 -0.76282 0.73370 -0.79987
27 6D+2 0.00000 0.61144 -0.22406 -0.90706 0.71331
28 6D-2 -0.37132 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.03315 0.04865 -0.02775 -0.04274
30 2S 0.00000 0.20007 0.65497 0.32572 0.04145
31 3S 0.00000 1.06070 -1.53121 1.44086 2.07847
32 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.78568 0.07858 -0.43560 -0.19939
34 4PZ 0.00000 0.23140 -0.51362 0.10167 0.17232
35 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.25995 -0.33461 -0.13236 0.43534
37 5PZ 0.00000 0.02993 0.92433 -0.18263 -0.33265
38 6D 0 0.00000 -0.23640 0.25304 -0.72167 -0.45733
39 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.38283 -0.76282 -0.73370 -0.79987
41 6D+2 0.00000 -0.61144 0.22406 -0.90706 -0.71331
42 6D-2 0.37132 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.01994 0.02486 0.03128 -0.05665
44 2S 0.00000 -0.11657 0.04827 -0.10184 0.15217
45 3S 0.00000 -0.57681 -1.40175 -1.08157 3.16897
46 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 -0.38650 0.45510 -0.00527 0.27474
48 4PZ 0.00000 0.38388 0.43343 0.34257 -0.30675
49 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.07247 -0.37452 -0.16055 -0.43073
51 5PZ 0.00000 0.28253 -1.05104 -0.13232 0.57088
52 6D 0 0.00000 -0.31324 0.93369 -0.58127 0.80458
53 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.31214 0.46200 0.59793 -1.56885
55 6D+2 0.00000 0.10325 0.62465 0.04631 -0.19956
56 6D-2 0.03324 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 -0.01994 -0.02486 0.03128 0.05665
58 2S 0.00000 0.11657 -0.04827 -0.10184 -0.15217
59 3S 0.00000 0.57681 1.40175 -1.08157 -3.16897
60 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.38650 0.45510 0.00527 0.27474
62 4PZ 0.00000 -0.38388 -0.43343 0.34257 0.30675
63 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.07247 -0.37452 0.16055 -0.43073
65 5PZ 0.00000 -0.28253 1.05104 -0.13232 -0.57088
66 6D 0 0.00000 0.31324 -0.93369 -0.58127 -0.80458
67 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.31214 0.46200 -0.59793 -1.56885
69 6D+2 0.00000 -0.10325 -0.62465 0.04631 0.19956
70 6D-2 -0.03324 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 1.39222 0.00000 0.00000 0.18619 0.00000
72 2S 0.57521 0.00000 0.00000 0.02703 0.00000
73 3PX 0.88824 0.00000 0.00000 0.24539 0.00000
74 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
75 3PZ -0.62605 0.00000 0.00000 0.14013 0.00000
76 7 H 1S -1.39222 0.00000 0.00000 0.18619 0.00000
77 2S -0.57521 0.00000 0.00000 0.02703 0.00000
78 3PX 0.88824 0.00000 0.00000 -0.24539 0.00000
79 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
80 3PZ 0.62605 0.00000 0.00000 0.14013 0.00000
81 8 H 1S 0.00000 1.07354 0.04952 -1.27303 0.94608
82 2S 0.00000 0.38999 0.09871 -0.24158 0.03377
83 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.90834 -0.16215 0.79782 -0.60962
85 3PZ 0.00000 -0.28982 0.39611 0.29685 -0.05258
86 9 H 1S 0.00000 -1.07354 -0.04952 -1.27303 -0.94608
87 2S 0.00000 -0.38999 -0.09871 -0.24158 -0.03377
88 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.90834 -0.16215 -0.79782 -0.60962
90 3PZ 0.00000 0.28982 -0.39611 0.29685 0.05258
91 10 H 1S 0.00000 0.65846 0.09685 0.77037 -1.50396
92 2S 0.00000 0.25407 -0.10568 0.13601 -0.06889
93 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 -0.36466 0.44927 -0.42614 0.53243
95 3PZ 0.00000 0.47169 0.46856 0.33600 -0.78534
96 11 H 1S 0.00000 -0.65846 -0.09685 0.77037 1.50396
97 2S 0.00000 -0.25407 0.10568 0.13601 0.06889
98 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.36466 0.44927 0.42614 0.53243
100 3PZ 0.00000 -0.47169 -0.46856 0.33600 0.78534
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
1 1 C 1S 0.99264 -0.04902 0.00000 -0.08364 0.00000
2 2S 0.01919 -0.00104 0.00000 -0.00170 0.00000
3 3S -0.01212 0.00156 0.00000 0.00453 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00002 0.00000 0.00007
6 4PZ 0.00014 -0.00001 0.00000 0.00005 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00038 0.00000 0.00033
9 5PZ 0.00164 -0.00073 0.00000 -0.00199 0.00000
10 6D 0 0.00011 0.00002 0.00000 -0.00031 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00007 0.00000 0.00030
13 6D+2 0.00038 0.00009 0.00000 0.00023 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06718 0.23497 0.33741 0.66149 0.61922
16 2S 0.00114 0.00396 0.00599 0.01229 0.01140
17 3S 0.00222 -0.00057 -0.00167 -0.00798 -0.00649
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00009 0.00004 0.00007 0.00006 0.00003
20 4PZ 0.00012 0.00005 0.00004 0.00003 0.00015
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00121 0.00000 0.00006 0.00207 0.00131
23 5PZ 0.00107 -0.00094 -0.00034 0.00065 0.00114
24 6D 0 0.00009 0.00005 0.00003 -0.00001 0.00001
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00023 -0.00002 0.00001 0.00039 0.00040
27 6D+2 0.00016 0.00006 0.00010 -0.00057 -0.00058
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.06718 0.23497 -0.33741 0.66149 -0.61922
30 2S 0.00114 0.00396 -0.00599 0.01229 -0.01140
31 3S 0.00222 -0.00057 0.00167 -0.00798 0.00649
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00009 -0.00004 0.00007 -0.00006 0.00003
34 4PZ 0.00012 0.00005 -0.00004 0.00003 -0.00015
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00121 0.00000 0.00006 -0.00207 0.00131
37 5PZ 0.00107 -0.00094 0.00034 0.00065 -0.00114
38 6D 0 0.00009 0.00005 -0.00003 -0.00001 -0.00001
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00023 0.00002 0.00001 -0.00039 0.00040
41 6D+2 0.00016 0.00006 -0.00010 -0.00057 0.00058
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.01273 0.66380 0.61912 -0.23747 -0.33771
44 2S -0.00005 0.01192 0.01127 -0.00463 -0.00649
45 3S 0.00044 -0.00426 -0.00568 0.00383 0.00567
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00002 -0.00004 -0.00004 0.00006 0.00004
48 4PZ -0.00010 -0.00015 -0.00014 0.00006 0.00001
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00017 -0.00017 0.00139 -0.00007 -0.00041
51 5PZ 0.00027 -0.00047 -0.00023 0.00157 0.00178
52 6D 0 0.00005 0.00035 0.00029 -0.00036 -0.00040
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00005 -0.00014 -0.00034 0.00017 0.00053
55 6D+2 -0.00006 0.00005 -0.00041 0.00010 0.00045
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.01273 0.66380 -0.61912 -0.23747 0.33771
58 2S -0.00005 0.01192 -0.01127 -0.00463 0.00649
59 3S 0.00044 -0.00426 0.00568 0.00383 -0.00567
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00002 0.00004 -0.00004 -0.00006 0.00004
62 4PZ -0.00010 -0.00015 0.00014 0.00006 -0.00001
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.00017 0.00017 0.00139 0.00007 -0.00041
65 5PZ 0.00027 -0.00047 0.00023 0.00157 -0.00178
66 6D 0 0.00005 0.00035 -0.00029 -0.00036 0.00040
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00005 0.00014 -0.00034 -0.00017 0.00053
69 6D+2 -0.00006 0.00005 0.00041 0.00010 -0.00045
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
72 2S 0.00122 0.00029 0.00000 0.00050 0.00000
73 3PX -0.00044 0.00006 0.00000 0.00014 0.00000
74 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
75 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
76 7 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
77 2S 0.00122 0.00029 0.00000 0.00050 0.00000
78 3PX 0.00044 -0.00006 0.00000 -0.00014 0.00000
79 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
80 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
81 8 H 1S -0.00010 -0.00001 -0.00006 -0.00058 -0.00062
82 2S 0.00018 0.00045 0.00043 0.00024 0.00033
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00006 0.00001 0.00008 0.00048 0.00051
85 3PZ -0.00014 0.00001 0.00000 0.00014 0.00008
86 9 H 1S -0.00010 -0.00001 0.00006 -0.00058 0.00062
87 2S 0.00018 0.00045 -0.00043 0.00024 -0.00033
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00006 -0.00001 0.00008 -0.00048 0.00051
90 3PZ -0.00014 0.00001 0.00000 0.00014 -0.00008
91 10 H 1S -0.00007 -0.00038 -0.00048 0.00033 0.00054
92 2S 0.00015 0.00085 0.00051 0.00012 0.00001
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00025 0.00024 -0.00021 -0.00025
95 3PZ -0.00001 -0.00021 -0.00040 0.00017 0.00038
96 11 H 1S -0.00007 -0.00038 0.00048 0.00033 -0.00054
97 2S 0.00015 0.00085 -0.00051 0.00012 -0.00001
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.00025 0.00024 0.00021 -0.00025
100 3PZ -0.00001 -0.00021 0.00040 0.00017 -0.00038
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
1 1 C 1S -0.09174 0.00000 -0.14164 0.07406 0.00000
2 2S 0.18461 0.00000 0.28841 -0.15390 0.00000
3 3S 0.07470 0.00000 0.14241 -0.13618 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.10841 0.00000 0.00000 -0.18226
6 4PZ -0.07185 0.00000 0.01112 -0.12243 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.04040 0.00000 0.00000 -0.06511
9 5PZ -0.00210 0.00000 0.01862 -0.04065 0.00000
10 6D 0 0.00512 0.00000 -0.00298 -0.00012 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.02115 0.00000 0.00000 0.01554
13 6D+2 -0.01139 0.00000 -0.00584 -0.01236 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.09659 -0.12389 -0.02311 -0.08488 0.05970
16 2S 0.18739 0.24151 0.04147 0.17497 -0.12056
17 3S 0.12680 0.17597 0.07758 0.14165 -0.15006
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.07483 -0.00227 -0.03512 0.09569 -0.04181
20 4PZ -0.03427 -0.06848 0.13340 -0.05252 -0.17470
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.02769 -0.02600 -0.04961 0.01900 0.02430
23 5PZ -0.00179 -0.02641 0.03903 -0.01244 -0.04850
24 6D 0 0.00743 0.01318 -0.00484 -0.00095 0.00731
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00032 0.00397 -0.02069 0.00799 0.00406
27 6D+2 -0.00896 -0.00150 -0.00926 -0.00234 0.00807
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.09659 0.12389 -0.02311 -0.08488 -0.05970
30 2S 0.18739 -0.24151 0.04147 0.17497 0.12056
31 3S 0.12680 -0.17597 0.07758 0.14165 0.15006
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.07483 -0.00227 0.03512 -0.09569 -0.04181
34 4PZ -0.03427 0.06848 0.13340 -0.05252 0.17470
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.02769 -0.02600 0.04961 -0.01900 0.02430
37 5PZ -0.00179 0.02641 0.03903 -0.01244 0.04850
38 6D 0 0.00743 -0.01318 -0.00484 -0.00095 -0.00731
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00032 0.00397 0.02069 -0.00799 0.00406
41 6D+2 -0.00896 0.00150 -0.00926 -0.00234 -0.00807
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.09886 -0.08682 0.09837 0.04240 -0.08522
44 2S 0.19448 0.17047 -0.19329 -0.08831 0.17122
45 3S 0.10441 0.10387 -0.14818 -0.07559 0.21310
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.04238 0.09313 0.05281 0.12785 0.10573
48 4PZ 0.07296 0.08493 0.02050 0.16489 -0.06486
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00711 0.02354 0.03396 0.05174 -0.00316
51 5PZ 0.00875 0.02670 -0.01549 0.04593 0.01363
52 6D 0 0.00454 0.01687 0.00562 0.01005 0.00751
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00277 0.01088 -0.00285 0.00519 -0.00764
55 6D+2 -0.00976 0.00584 0.01317 0.00954 0.00241
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.09886 0.08682 0.09837 0.04240 0.08522
58 2S 0.19448 -0.17047 -0.19329 -0.08831 -0.17122
59 3S 0.10441 -0.10387 -0.14818 -0.07559 -0.21310
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.04238 0.09313 -0.05281 -0.12785 0.10573
62 4PZ 0.07296 -0.08493 0.02050 0.16489 0.06486
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00711 0.02354 -0.03396 -0.05174 -0.00316
65 5PZ 0.00875 -0.02670 -0.01549 0.04593 -0.01363
66 6D 0 0.00454 -0.01687 0.00562 0.01005 -0.00751
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00277 0.01088 0.00285 -0.00519 -0.00764
69 6D+2 -0.00976 -0.00584 0.01317 0.00954 -0.00241
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
72 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
73 3PX 0.00715 0.00000 0.01649 -0.01360 0.00000
74 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
75 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
76 7 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
77 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
78 3PX -0.00715 0.00000 -0.01649 0.01360 0.00000
79 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
80 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
81 8 H 1S 0.04471 0.11646 0.02780 0.16512 -0.14946
82 2S 0.00446 0.02187 0.01446 0.04072 -0.04894
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.00707 -0.01483 -0.00353 -0.01599 0.01338
85 3PZ -0.00273 -0.00597 0.00203 -0.00608 0.00144
86 9 H 1S 0.04471 -0.11646 0.02780 0.16512 0.14946
87 2S 0.00446 -0.02187 0.01446 0.04072 0.04894
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00707 -0.01483 0.00353 0.01599 0.01338
90 3PZ -0.00273 0.00597 0.00203 -0.00608 -0.00144
91 10 H 1S 0.04638 0.08080 -0.09634 -0.10141 0.19822
92 2S -0.00055 0.01082 -0.01904 -0.02670 0.06428
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.00483 -0.00405 0.00886 0.00843 -0.00962
95 3PZ 0.00702 0.01143 -0.00931 -0.00622 0.01572
96 11 H 1S 0.04638 -0.08080 -0.09634 -0.10141 -0.19822
97 2S -0.00055 -0.01082 -0.01904 -0.02670 -0.06428
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00483 -0.00405 -0.00886 -0.00843 -0.00962
100 3PZ 0.00702 -0.01143 -0.00931 -0.00622 -0.01572
11 12 13 14 15
(A1)--O (B1)--O (B2)--O (A1)--O (A1)--O
Eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
1 1 C 1S -0.00486 0.00000 0.00000 -0.00722 0.02603
2 2S 0.00587 0.00000 0.00000 0.01264 -0.06292
3 3S -0.00156 0.00000 0.00000 -0.00527 -0.11448
4 4PX 0.00000 0.38774 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.02824 0.00000 0.00000
6 4PZ 0.16456 0.00000 0.00000 0.20707 0.31829
7 5PX 0.00000 0.16409 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00039 0.00000 0.00000
9 5PZ 0.06766 0.00000 0.00000 0.10964 0.17291
10 6D 0 -0.01373 0.00000 0.00000 0.01391 -0.00241
11 6D+1 0.00000 0.01184 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01376 0.00000 0.00000
13 6D+2 0.00312 0.00000 0.00000 0.02561 0.01606
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.01598 0.00000 -0.02316 0.00924 0.01043
16 2S 0.02549 0.00000 0.05521 -0.02036 -0.02817
17 3S 0.05727 0.00000 0.06816 -0.02287 -0.02177
18 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
19 4PY 0.20754 0.00000 -0.20911 -0.04500 0.15655
20 4PZ 0.05608 0.00000 -0.18541 -0.25777 -0.08532
21 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
22 5PY 0.05865 0.00000 -0.08796 -0.02947 0.05687
23 5PZ 0.01294 0.00000 -0.07341 -0.11072 -0.02675
24 6D 0 0.00415 0.00000 0.00880 0.02302 0.00231
25 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
26 6D-1 -0.00355 0.00000 0.00520 -0.00296 0.02467
27 6D+2 0.00628 0.00000 0.00635 0.01535 0.00487
28 6D-2 0.00000 -0.01518 0.00000 0.00000 0.00000
29 3 C 1S -0.01598 0.00000 0.02316 0.00924 0.01043
30 2S 0.02549 0.00000 -0.05521 -0.02036 -0.02817
31 3S 0.05727 0.00000 -0.06816 -0.02287 -0.02177
32 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
33 4PY -0.20754 0.00000 -0.20911 0.04500 -0.15655
34 4PZ 0.05608 0.00000 0.18541 -0.25777 -0.08532
35 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
36 5PY -0.05865 0.00000 -0.08796 0.02947 -0.05687
37 5PZ 0.01294 0.00000 0.07341 -0.11072 -0.02675
38 6D 0 0.00415 0.00000 -0.00880 0.02302 0.00231
39 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
40 6D-1 0.00355 0.00000 0.00520 0.00296 -0.02467
41 6D+2 0.00628 0.00000 -0.00635 0.01535 0.00487
42 6D-2 0.00000 0.01518 0.00000 0.00000 0.00000
43 4 C 1S -0.01200 0.00000 -0.00793 -0.00776 -0.02275
44 2S 0.01809 0.00000 0.02414 0.01449 0.05568
45 3S 0.02870 0.00000 -0.01083 -0.00853 0.06648
46 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
47 4PY 0.13706 0.00000 -0.02448 0.27503 -0.23870
48 4PZ -0.17381 0.00000 0.27156 0.15904 0.12287
49 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
50 5PY 0.04215 0.00000 -0.01188 0.11432 -0.10047
51 5PZ -0.05776 0.00000 0.08128 0.05941 0.05873
52 6D 0 -0.00184 0.00000 0.00950 0.01400 -0.01958
53 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
54 6D-1 0.00786 0.00000 0.02163 -0.00227 0.01093
55 6D+2 0.00183 0.00000 0.00754 0.01155 -0.01203
56 6D-2 0.00000 -0.00220 0.00000 0.00000 0.00000
57 5 C 1S -0.01200 0.00000 0.00793 -0.00776 -0.02275
58 2S 0.01809 0.00000 -0.02414 0.01449 0.05568
59 3S 0.02870 0.00000 0.01083 -0.00853 0.06648
60 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
61 4PY -0.13706 0.00000 -0.02448 -0.27503 0.23870
62 4PZ -0.17381 0.00000 -0.27156 0.15904 0.12287
63 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
64 5PY -0.04215 0.00000 -0.01188 -0.11432 0.10047
65 5PZ -0.05776 0.00000 -0.08128 0.05941 0.05873
66 6D 0 -0.00184 0.00000 -0.00950 0.01400 -0.01958
67 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
68 6D-1 -0.00786 0.00000 0.02163 0.00227 -0.01093
69 6D+2 0.00183 0.00000 -0.00754 0.01155 -0.01203
70 6D-2 0.00000 0.00220 0.00000 0.00000 0.00000
71 6 H 1S 0.08019 -0.27190 0.00000 0.12891 0.14130
72 2S 0.02454 -0.09529 0.00000 0.05827 0.06518
73 3PX 0.00782 -0.01081 0.00000 0.00894 0.01110
74 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
75 3PZ -0.00106 0.01621 0.00000 -0.00110 0.00100
76 7 H 1S 0.08019 0.27190 0.00000 0.12891 0.14130
77 2S 0.02454 0.09529 0.00000 0.05827 0.06518
78 3PX -0.00782 -0.01081 0.00000 -0.00894 -0.01110
79 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
80 3PZ -0.00106 -0.01621 0.00000 -0.00110 0.00100
81 8 H 1S 0.18156 0.00000 -0.18847 -0.13379 0.10336
82 2S 0.05054 0.00000 -0.07256 -0.05915 0.05180
83 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
84 3PY -0.01574 0.00000 0.01220 0.00793 -0.00400
85 3PZ -0.00472 0.00000 -0.00030 -0.00419 -0.00722
86 9 H 1S 0.18156 0.00000 0.18847 -0.13379 0.10336
87 2S 0.05054 0.00000 0.07256 -0.05915 0.05180
88 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
89 3PY 0.01574 0.00000 0.01220 -0.00793 0.00400
90 3PZ -0.00472 0.00000 0.00030 -0.00419 -0.00722
91 10 H 1S 0.18015 0.00000 -0.19909 0.03766 -0.19105
92 2S 0.04819 0.00000 -0.08642 0.01692 -0.08776
93 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
94 3PY -0.00905 0.00000 0.01130 0.00494 0.00220
95 3PZ 0.01334 0.00000 -0.00570 0.00695 -0.01079
96 11 H 1S 0.18015 0.00000 0.19909 0.03766 -0.19105
97 2S 0.04819 0.00000 0.08642 0.01692 -0.08776
98 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
99 3PY 0.00905 0.00000 0.01130 -0.00494 -0.00220
100 3PZ 0.01334 0.00000 0.00570 0.00695 -0.01079
16 17 18 19 20
(B2)--O (B1)--O (A2)--O (B1)--V (A1)--V
Eigenvalues -- -0.49943 -0.41031 -0.30418 0.13061 0.19480
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06359
2 2S 0.00000 0.00000 0.00000 0.00000 0.02821
3 3S 0.00000 0.00000 0.00000 0.00000 1.30497
4 4PX 0.00000 -0.17307 0.00000 -0.00561 0.00000
5 4PY 0.37148 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.11956
7 5PX 0.00000 -0.10569 0.00000 0.00593 0.00000
8 5PY 0.17971 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.31971
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00274
11 6D+1 0.00000 -0.02872 0.00000 -0.03903 0.00000
12 6D-1 -0.02707 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00621
14 6D-2 0.00000 0.00000 0.02696 0.00000 0.00000
15 2 C 1S -0.00393 0.00000 0.00000 0.00000 -0.03332
16 2S 0.01131 0.00000 0.00000 0.00000 0.04091
17 3S 0.04324 0.00000 0.00000 0.00000 0.54515
18 4PX 0.00000 0.17833 0.32341 0.29047 0.00000
19 4PY -0.24287 0.00000 0.00000 0.00000 0.09442
20 4PZ 0.18707 0.00000 0.00000 0.00000 0.02447
21 5PX 0.00000 0.13209 0.28288 0.51574 0.00000
22 5PY -0.12494 0.00000 0.00000 0.00000 0.36971
23 5PZ 0.07308 0.00000 0.00000 0.00000 0.10271
24 6D 0 0.01279 0.00000 0.00000 0.00000 0.00468
25 6D+1 0.00000 -0.02786 -0.01852 0.00948 0.00000
26 6D-1 -0.02479 0.00000 0.00000 0.00000 -0.00010
27 6D+2 0.00376 0.00000 0.00000 0.00000 -0.00631
28 6D-2 0.00000 -0.00525 -0.00694 0.00251 0.00000
29 3 C 1S 0.00393 0.00000 0.00000 0.00000 -0.03332
30 2S -0.01131 0.00000 0.00000 0.00000 0.04091
31 3S -0.04324 0.00000 0.00000 0.00000 0.54515
32 4PX 0.00000 0.17833 -0.32341 0.29047 0.00000
33 4PY -0.24287 0.00000 0.00000 0.00000 -0.09442
34 4PZ -0.18707 0.00000 0.00000 0.00000 0.02447
35 5PX 0.00000 0.13209 -0.28288 0.51574 0.00000
36 5PY -0.12494 0.00000 0.00000 0.00000 -0.36971
37 5PZ -0.07308 0.00000 0.00000 0.00000 0.10271
38 6D 0 -0.01279 0.00000 0.00000 0.00000 0.00468
39 6D+1 0.00000 -0.02786 0.01852 0.00948 0.00000
40 6D-1 -0.02479 0.00000 0.00000 0.00000 0.00010
41 6D+2 -0.00376 0.00000 0.00000 0.00000 -0.00631
42 6D-2 0.00000 0.00525 -0.00694 -0.00251 0.00000
43 4 C 1S -0.01211 0.00000 0.00000 0.00000 -0.03177
44 2S 0.02513 0.00000 0.00000 0.00000 0.03858
45 3S 0.01831 0.00000 0.00000 0.00000 0.61141
46 4PX 0.00000 0.29535 0.23762 -0.20696 0.00000
47 4PY -0.00639 0.00000 0.00000 0.00000 0.04524
48 4PZ -0.11691 0.00000 0.00000 0.00000 -0.06920
49 5PX 0.00000 0.20417 0.20962 -0.36754 0.00000
50 5PY 0.00056 0.00000 0.00000 0.00000 0.14199
51 5PZ -0.06650 0.00000 0.00000 0.00000 -0.21306
52 6D 0 0.00928 0.00000 0.00000 0.00000 0.00221
53 6D+1 0.00000 0.01766 0.02331 0.02529 0.00000
54 6D-1 -0.02589 0.00000 0.00000 0.00000 0.00345
55 6D+2 0.00660 0.00000 0.00000 0.00000 -0.00608
56 6D-2 0.00000 -0.01250 0.01956 0.02129 0.00000
57 5 C 1S 0.01211 0.00000 0.00000 0.00000 -0.03177
58 2S -0.02513 0.00000 0.00000 0.00000 0.03858
59 3S -0.01831 0.00000 0.00000 0.00000 0.61141
60 4PX 0.00000 0.29535 -0.23762 -0.20696 0.00000
61 4PY -0.00639 0.00000 0.00000 0.00000 -0.04524
62 4PZ 0.11691 0.00000 0.00000 0.00000 -0.06920
63 5PX 0.00000 0.20417 -0.20962 -0.36754 0.00000
64 5PY 0.00056 0.00000 0.00000 0.00000 -0.14199
65 5PZ 0.06650 0.00000 0.00000 0.00000 -0.21306
66 6D 0 -0.00928 0.00000 0.00000 0.00000 0.00221
67 6D+1 0.00000 0.01766 -0.02331 0.02529 0.00000
68 6D-1 -0.02589 0.00000 0.00000 0.00000 -0.00345
69 6D+2 -0.00660 0.00000 0.00000 0.00000 -0.00608
70 6D-2 0.00000 0.01250 0.01956 -0.02129 0.00000
71 6 H 1S 0.00000 0.16355 0.00000 0.13940 -0.01493
72 2S 0.00000 0.09947 0.00000 0.31286 -0.80418
73 3PX 0.00000 0.00354 0.00000 0.00164 -0.01005
74 3PY 0.01046 0.00000 -0.00085 0.00000 0.00000
75 3PZ 0.00000 -0.00715 0.00000 0.00445 0.00892
76 7 H 1S 0.00000 -0.16355 0.00000 -0.13940 -0.01493
77 2S 0.00000 -0.09947 0.00000 -0.31286 -0.80418
78 3PX 0.00000 0.00354 0.00000 0.00164 0.01005
79 3PY 0.01046 0.00000 0.00085 0.00000 0.00000
80 3PZ 0.00000 0.00715 0.00000 -0.00445 0.00892
81 8 H 1S -0.16461 0.00000 0.00000 0.00000 -0.00342
82 2S -0.07272 0.00000 0.00000 0.00000 -0.84050
83 3PX 0.00000 0.00653 0.01247 0.01517 0.00000
84 3PY 0.00670 0.00000 0.00000 0.00000 0.01099
85 3PZ 0.00863 0.00000 0.00000 0.00000 0.00275
86 9 H 1S 0.16461 0.00000 0.00000 0.00000 -0.00342
87 2S 0.07272 0.00000 0.00000 0.00000 -0.84050
88 3PX 0.00000 0.00653 -0.01247 0.01517 0.00000
89 3PY 0.00670 0.00000 0.00000 0.00000 -0.01099
90 3PZ -0.00863 0.00000 0.00000 0.00000 0.00275
91 10 H 1S 0.11648 0.00000 0.00000 0.00000 -0.01922
92 2S 0.05567 0.00000 0.00000 0.00000 -0.74398
93 3PX 0.00000 0.01115 0.00894 -0.01178 0.00000
94 3PY -0.00393 0.00000 0.00000 0.00000 0.00559
95 3PZ 0.00343 0.00000 0.00000 0.00000 -0.00844
96 11 H 1S -0.11648 0.00000 0.00000 0.00000 -0.01922
97 2S -0.05567 0.00000 0.00000 0.00000 -0.74398
98 3PX 0.00000 0.01115 -0.00894 -0.01178 0.00000
99 3PY -0.00393 0.00000 0.00000 0.00000 -0.00559
100 3PZ -0.00343 0.00000 0.00000 0.00000 -0.00844
21 22 23 24 25
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 0.22828 0.23352 0.24727 0.25280 0.25591
1 1 C 1S -0.06650 0.00000 0.00000 -0.05453 0.00000
2 2S 0.02965 0.00000 0.00000 0.10458 0.00000
3 3S 1.58006 0.00000 0.00000 0.24113 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.02699 0.00000 0.00000 -0.01485
6 4PZ 0.14269 0.00000 0.00000 -0.00073 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.28147 0.00000 0.00000 -0.08453
9 5PZ 0.62125 0.00000 0.00000 0.67679 0.00000
10 6D 0 0.00542 0.00000 0.00000 -0.00005 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00137 0.00000 0.00000 -0.01991
13 6D+2 0.01792 0.00000 0.00000 0.01113 0.00000
14 6D-2 0.00000 0.00000 -0.03224 0.00000 0.00000
15 2 C 1S 0.00748 0.04187 0.00000 0.05164 -0.03554
16 2S 0.00563 -0.03830 0.00000 -0.07793 0.07259
17 3S -0.12409 -1.17856 0.00000 -0.51506 -0.03849
18 4PX 0.00000 0.00000 -0.19967 0.00000 0.00000
19 4PY 0.00160 -0.13513 0.00000 -0.08743 0.03932
20 4PZ -0.02993 -0.06070 0.00000 -0.04013 0.02332
21 5PX 0.00000 0.00000 -0.56699 0.00000 0.00000
22 5PY 0.16024 -0.73596 0.00000 -1.03433 0.84059
23 5PZ -0.18266 -0.31739 0.00000 -0.27320 0.31033
24 6D 0 -0.00010 0.00768 0.00000 0.00592 -0.01067
25 6D+1 0.00000 0.00000 -0.03045 0.00000 0.00000
26 6D-1 0.00393 -0.00712 0.00000 -0.01170 -0.00813
27 6D+2 -0.00942 0.01360 0.00000 -0.00708 -0.00185
28 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
29 3 C 1S 0.00748 -0.04187 0.00000 0.05164 0.03554
30 2S 0.00563 0.03830 0.00000 -0.07793 -0.07259
31 3S -0.12409 1.17856 0.00000 -0.51506 0.03849
32 4PX 0.00000 0.00000 0.19967 0.00000 0.00000
33 4PY -0.00160 -0.13513 0.00000 0.08743 0.03932
34 4PZ -0.02993 0.06070 0.00000 -0.04013 -0.02332
35 5PX 0.00000 0.00000 0.56699 0.00000 0.00000
36 5PY -0.16024 -0.73596 0.00000 1.03433 0.84059
37 5PZ -0.18266 0.31739 0.00000 -0.27320 -0.31033
38 6D 0 -0.00010 -0.00768 0.00000 0.00592 0.01067
39 6D+1 0.00000 0.00000 0.03045 0.00000 0.00000
40 6D-1 -0.00393 -0.00712 0.00000 0.01170 -0.00813
41 6D+2 -0.00942 -0.01360 0.00000 -0.00708 0.00185
42 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
43 4 C 1S 0.03282 0.02053 0.00000 -0.02420 0.05640
44 2S -0.00842 -0.01840 0.00000 0.04903 -0.12441
45 3S -0.90009 -0.64014 0.00000 0.32781 -0.04858
46 4PX 0.00000 0.00000 0.30851 0.00000 0.00000
47 4PY -0.08618 -0.03575 0.00000 0.03711 -0.03438
48 4PZ 0.11358 0.08967 0.00000 -0.03915 0.08007
49 5PX 0.00000 0.00000 0.80608 0.00000 0.00000
50 5PY -0.43266 -0.09795 0.00000 0.44561 -0.79938
51 5PZ 0.45650 0.53301 0.00000 -0.46973 1.26592
52 6D 0 -0.00584 -0.00272 0.00000 -0.00312 -0.00169
53 6D+1 0.00000 0.00000 -0.00896 0.00000 0.00000
54 6D-1 0.00627 0.00908 0.00000 -0.01234 0.00772
55 6D+2 -0.00021 0.00130 0.00000 -0.00850 -0.01314
56 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
57 5 C 1S 0.03282 -0.02053 0.00000 -0.02420 -0.05640
58 2S -0.00842 0.01840 0.00000 0.04903 0.12441
59 3S -0.90009 0.64014 0.00000 0.32781 0.04858
60 4PX 0.00000 0.00000 -0.30851 0.00000 0.00000
61 4PY 0.08618 -0.03575 0.00000 -0.03711 -0.03438
62 4PZ 0.11358 -0.08967 0.00000 -0.03915 -0.08007
63 5PX 0.00000 0.00000 -0.80608 0.00000 0.00000
64 5PY 0.43266 -0.09795 0.00000 -0.44561 -0.79938
65 5PZ 0.45650 -0.53301 0.00000 -0.46973 -1.26592
66 6D 0 -0.00584 0.00272 0.00000 -0.00312 0.00169
67 6D+1 0.00000 0.00000 0.00896 0.00000 0.00000
68 6D-1 -0.00627 0.00908 0.00000 0.01234 0.00772
69 6D+2 -0.00021 -0.00130 0.00000 -0.00850 0.01314
70 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
71 6 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
72 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
73 3PX -0.01422 0.00000 0.00000 -0.00849 0.00000
74 3PY 0.00000 -0.00192 0.01385 0.00000 -0.00050
75 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
76 7 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
77 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
78 3PX 0.01422 0.00000 0.00000 0.00849 0.00000
79 3PY 0.00000 -0.00192 -0.01385 0.00000 -0.00050
80 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
81 8 H 1S 0.03353 -0.01468 0.00000 0.03776 -0.01770
82 2S 0.04383 1.49963 0.00000 1.58014 -1.06978
83 3PX 0.00000 0.00000 -0.01355 0.00000 0.00000
84 3PY 0.00289 -0.02393 0.00000 -0.01103 0.00765
85 3PZ 0.00016 -0.00742 0.00000 -0.00918 -0.00292
86 9 H 1S 0.03353 0.01468 0.00000 0.03776 0.01770
87 2S 0.04383 -1.49963 0.00000 1.58014 1.06978
88 3PX 0.00000 0.00000 0.01355 0.00000 0.00000
89 3PY -0.00289 -0.02393 0.00000 0.01103 0.00765
90 3PZ 0.00016 0.00742 0.00000 -0.00918 0.00292
91 10 H 1S -0.00704 -0.00886 0.00000 0.00396 0.03018
92 2S 1.20478 0.87920 0.00000 -0.89525 1.83085
93 3PX 0.00000 0.00000 0.02087 0.00000 0.00000
94 3PY -0.00916 -0.00892 0.00000 0.01055 -0.00516
95 3PZ 0.01505 0.01105 0.00000 -0.00765 0.01123
96 11 H 1S -0.00704 0.00886 0.00000 0.00396 -0.03018
97 2S 1.20478 -0.87920 0.00000 -0.89525 -1.83085
98 3PX 0.00000 0.00000 -0.02087 0.00000 0.00000
99 3PY 0.00916 -0.00892 0.00000 -0.01055 -0.00516
100 3PZ 0.01505 -0.01105 0.00000 -0.00765 -0.01123
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 0.26213 0.36833 0.38154 0.45644 0.46583
1 1 C 1S 0.00000 0.00000 -0.08793 0.04561 0.00000
2 2S 0.00000 0.00000 -0.01765 0.10905 0.00000
3 3S 0.00000 0.00000 2.85387 -2.33734 0.00000
4 4PX 0.30686 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.22542 0.00000 0.00000 -0.16369
6 4PZ 0.00000 0.00000 -0.15952 -0.00173 0.00000
7 5PX 1.61342 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.61042 0.00000 0.00000 1.02376
9 5PZ 0.00000 0.00000 -1.96788 2.04817 0.00000
10 6D 0 0.00000 0.00000 0.00217 0.00428 0.00000
11 6D+1 0.02974 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.01905 0.00000 0.00000 0.01359
13 6D+2 0.00000 0.00000 0.01190 0.02977 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.05482 0.02709 -0.07550 0.05368
16 2S 0.00000 -0.05702 -0.02956 0.02278 0.02504
17 3S 0.00000 -1.54582 -0.78157 3.53740 -2.78045
18 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.16628 0.09502 -0.06216 0.09430
20 4PZ 0.00000 -0.08425 -0.12855 -0.16051 -0.13743
21 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.78978 1.21067 -1.90573 1.68419
23 5PZ 0.00000 -0.28031 -1.27222 -1.17872 1.24916
24 6D 0 0.00000 0.00894 -0.01651 0.03646 -0.03409
25 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.01979 0.00071 -0.00522 0.01901
27 6D+2 0.00000 0.01867 0.01864 -0.04637 0.02684
28 6D-2 -0.00761 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.05482 0.02709 -0.07550 -0.05368
30 2S 0.00000 0.05702 -0.02956 0.02278 -0.02504
31 3S 0.00000 1.54582 -0.78157 3.53740 2.78045
32 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.16628 -0.09502 0.06216 0.09430
34 4PZ 0.00000 0.08425 -0.12855 -0.16051 0.13743
35 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.78978 -1.21067 1.90573 1.68419
37 5PZ 0.00000 0.28031 -1.27222 -1.17872 -1.24916
38 6D 0 0.00000 -0.00894 -0.01651 0.03646 0.03409
39 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.01979 -0.00071 0.00522 0.01901
41 6D+2 0.00000 -0.01867 0.01864 -0.04637 -0.02684
42 6D-2 0.00761 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.02992 0.02420 0.04677 -0.09510
44 2S 0.00000 -0.04423 -0.04271 0.00095 -0.00912
45 3S 0.00000 -0.50150 -0.74588 -2.34584 4.59409
46 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.18043 -0.05071 0.11071 -0.06064
48 4PZ 0.00000 0.02937 -0.11682 -0.00220 0.09772
49 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.92533 -0.42460 -0.47151 -2.19794
51 5PZ 0.00000 0.53341 -0.32666 -1.86807 2.15359
52 6D 0 0.00000 -0.01635 -0.01566 -0.01079 0.02856
53 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.01618 0.02208 0.00771 0.02042
55 6D+2 0.00000 -0.01283 0.00642 0.02407 -0.05536
56 6D-2 -0.00736 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 -0.02992 0.02420 0.04677 0.09510
58 2S 0.00000 0.04423 -0.04271 0.00095 0.00912
59 3S 0.00000 0.50150 -0.74588 -2.34584 -4.59409
60 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.18043 0.05071 -0.11071 -0.06064
62 4PZ 0.00000 -0.02937 -0.11682 -0.00220 -0.09772
63 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.92533 0.42460 0.47151 -2.19794
65 5PZ 0.00000 -0.53341 -0.32666 -1.86807 -2.15359
66 6D 0 0.00000 0.01635 -0.01566 -0.01079 -0.02856
67 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.01618 -0.02208 -0.00771 0.02042
69 6D+2 0.00000 0.01283 0.00642 0.02407 0.05536
70 6D-2 0.00736 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00064 0.00000 0.12606 -0.03126 0.00000
72 2S 1.85475 0.00000 0.48563 -0.35086 0.00000
73 3PX 0.01684 0.00000 -0.00328 -0.00489 0.00000
74 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
75 3PZ -0.02324 0.00000 -0.00227 -0.00654 0.00000
76 7 H 1S 0.00064 0.00000 0.12606 -0.03126 0.00000
77 2S -1.85475 0.00000 0.48563 -0.35086 0.00000
78 3PX 0.01684 0.00000 0.00328 0.00489 0.00000
79 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
80 3PZ 0.02324 0.00000 -0.00227 -0.00654 0.00000
81 8 H 1S 0.00000 -0.09543 0.04629 0.00179 0.03996
82 2S 0.00000 -0.42228 -0.33059 0.90537 -0.83749
83 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00817 0.00419 0.01182 -0.01068
85 3PZ 0.00000 -0.01001 -0.01913 0.00851 0.02022
86 9 H 1S 0.00000 0.09543 0.04629 0.00179 -0.03996
87 2S 0.00000 0.42228 -0.33059 0.90537 0.83749
88 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00817 -0.00419 -0.01182 -0.01068
90 3PZ 0.00000 0.01001 -0.01913 0.00851 -0.02022
91 10 H 1S 0.00000 -0.05449 -0.08861 -0.06594 -0.01206
92 2S 0.00000 -0.10763 -0.05916 -0.54481 1.25025
93 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00842 -0.00653 -0.02958 -0.00303
95 3PZ 0.00000 0.01180 0.00947 -0.00431 -0.01825
96 11 H 1S 0.00000 0.05449 -0.08861 -0.06594 0.01206
97 2S 0.00000 0.10763 -0.05916 -0.54481 -1.25025
98 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00842 0.00653 0.02958 -0.00303
100 3PZ 0.00000 -0.01180 0.00947 -0.00431 0.01825
31 32 33 34 35
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.59286 0.61555 0.65915 0.69220 0.70685
1 1 C 1S 0.00684 0.00000 0.01282 0.00000 0.00000
2 2S 0.01230 0.00000 0.19334 0.00000 0.00000
3 3S -0.15772 0.00000 -0.41598 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.06847 0.00000
5 4PY 0.00000 -0.33523 0.00000 0.00000 -0.22428
6 4PZ -0.09950 0.00000 -0.43942 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.18620 0.00000
8 5PY 0.00000 -2.39537 0.00000 0.00000 0.47549
9 5PZ 0.05485 0.00000 2.03544 0.00000 0.00000
10 6D 0 0.08596 0.00000 0.04747 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.09344 0.00000
12 6D-1 0.00000 0.00138 0.00000 0.00000 -0.04467
13 6D+2 0.08316 0.00000 -0.05097 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01727 0.00173 -0.01676 0.00000 -0.02075
16 2S 0.06632 0.02429 0.09117 0.00000 -0.22674
17 3S 0.20837 -1.55441 1.10751 0.00000 -0.45760
18 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
19 4PY -0.00589 -0.04448 -0.06874 0.00000 0.08379
20 4PZ -0.11522 0.15852 0.21894 0.00000 0.27331
21 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
22 5PY -0.13591 -0.50002 -0.59852 0.00000 0.19367
23 5PZ -0.02936 3.29442 -0.90212 0.00000 -0.29142
24 6D 0 -0.05996 -0.02482 -0.04863 0.00000 -0.03439
25 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
26 6D-1 0.06641 -0.01720 -0.02718 0.00000 0.01042
27 6D+2 -0.14717 0.02893 -0.11881 0.00000 0.09337
28 6D-2 0.00000 0.00000 0.00000 0.01453 0.00000
29 3 C 1S 0.01727 -0.00173 -0.01676 0.00000 0.02075
30 2S 0.06632 -0.02429 0.09117 0.00000 0.22674
31 3S 0.20837 1.55441 1.10751 0.00000 0.45760
32 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
33 4PY 0.00589 -0.04448 0.06874 0.00000 0.08379
34 4PZ -0.11522 -0.15852 0.21894 0.00000 -0.27331
35 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
36 5PY 0.13591 -0.50002 0.59852 0.00000 0.19367
37 5PZ -0.02936 -3.29442 -0.90212 0.00000 0.29142
38 6D 0 -0.05996 0.02482 -0.04863 0.00000 0.03439
39 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
40 6D-1 -0.06641 -0.01720 0.02718 0.00000 0.01042
41 6D+2 -0.14717 -0.02893 -0.11881 0.00000 -0.09337
42 6D-2 0.00000 0.00000 0.00000 -0.01453 0.00000
43 4 C 1S 0.02189 0.00000 0.00341 0.00000 -0.06984
44 2S 0.16577 -0.05717 0.01414 0.00000 -0.04176
45 3S -0.28425 1.17619 -0.76295 0.00000 0.75862
46 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
47 4PY -0.04956 0.18915 -0.19007 0.00000 -0.26422
48 4PZ 0.08902 0.09031 -0.16064 0.00000 -0.30270
49 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
50 5PY -0.00917 2.59673 0.11035 0.00000 -0.32446
51 5PZ -0.16773 2.39737 -0.08528 0.00000 0.90965
52 6D 0 0.07645 0.02802 -0.00806 0.00000 -0.03551
53 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
54 6D-1 -0.12299 0.00868 -0.00228 0.00000 0.02945
55 6D+2 -0.06548 -0.01027 -0.04573 0.00000 0.11877
56 6D-2 0.00000 0.00000 0.00000 -0.02486 0.00000
57 5 C 1S 0.02189 0.00000 0.00341 0.00000 0.06984
58 2S 0.16577 0.05717 0.01414 0.00000 0.04176
59 3S -0.28425 -1.17619 -0.76295 0.00000 -0.75862
60 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
61 4PY 0.04956 0.18915 0.19007 0.00000 -0.26422
62 4PZ 0.08902 -0.09031 -0.16064 0.00000 0.30270
63 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
64 5PY 0.00917 2.59673 -0.11035 0.00000 -0.32446
65 5PZ -0.16773 -2.39737 -0.08528 0.00000 -0.90965
66 6D 0 0.07645 -0.02802 -0.00806 0.00000 0.03551
67 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
68 6D-1 0.12299 0.00868 0.00228 0.00000 0.02945
69 6D+2 -0.06548 0.01027 -0.04573 0.00000 -0.11877
70 6D-2 0.00000 0.00000 0.00000 0.02486 0.00000
71 6 H 1S 0.16366 0.00000 -0.29862 -0.31633 0.00000
72 2S -0.02974 0.00000 -0.23420 0.12540 0.00000
73 3PX -0.03247 0.00000 0.01457 0.01724 0.00000
74 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
75 3PZ 0.02809 0.00000 0.05613 -0.06436 0.00000
76 7 H 1S 0.16366 0.00000 -0.29862 0.31633 0.00000
77 2S -0.02974 0.00000 -0.23420 -0.12540 0.00000
78 3PX 0.03247 0.00000 -0.01457 0.01724 0.00000
79 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
80 3PZ 0.02809 0.00000 0.05613 0.06436 0.00000
81 8 H 1S 0.42403 -0.09309 0.01015 0.00000 -0.25463
82 2S -0.31112 -0.09486 0.15960 0.00000 0.04318
83 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
84 3PY 0.08472 -0.02683 0.02434 0.00000 -0.05570
85 3PZ 0.02578 0.01296 -0.00393 0.00000 -0.01485
86 9 H 1S 0.42403 0.09309 0.01015 0.00000 0.25463
87 2S -0.31112 0.09486 0.15960 0.00000 -0.04318
88 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
89 3PY -0.08472 -0.02683 -0.02434 0.00000 -0.05570
90 3PZ 0.02578 -0.01296 -0.00393 0.00000 0.01485
91 10 H 1S 0.43107 0.02056 -0.00347 0.00000 -0.36823
92 2S -0.33288 0.07896 0.00452 0.00000 0.60773
93 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
94 3PY 0.04097 0.01386 0.01772 0.00000 -0.07134
95 3PZ -0.07535 -0.00108 0.01461 0.00000 0.05953
96 11 H 1S 0.43107 -0.02056 -0.00347 0.00000 0.36823
97 2S -0.33288 -0.07896 0.00452 0.00000 -0.60773
98 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
99 3PY -0.04097 0.01386 -0.01772 0.00000 -0.07134
100 3PZ -0.07535 0.00108 0.01461 0.00000 -0.05953
36 37 38 39 40
(A2)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.73227 0.74758 0.74792 0.75986 0.79020
1 1 C 1S 0.00000 0.00000 -0.03958 0.00000 -0.03385
2 2S 0.00000 0.00000 0.38193 0.00000 0.20919
3 3S 0.00000 0.00000 -0.01799 0.00000 -0.08204
4 4PX 0.00000 0.00000 0.00000 -0.00127 0.00000
5 4PY 0.00000 0.55510 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 -0.46877 0.00000 -0.13193
7 5PX 0.00000 0.00000 0.00000 0.85859 0.00000
8 5PY 0.00000 -1.05068 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.13587 0.00000 -0.53736
10 6D 0 0.00000 0.00000 0.00593 0.00000 -0.02983
11 6D+1 0.00000 0.00000 0.00000 -0.27147 0.00000
12 6D-1 0.00000 0.01287 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.06004 0.00000 -0.03587
14 6D-2 -0.06644 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.07467 0.07392 0.00000 -0.00957
16 2S 0.00000 -0.04875 -0.04839 0.00000 0.27581
17 3S 0.00000 -1.29416 -0.92958 0.00000 -0.51719
18 4PX -0.57122 0.00000 0.00000 0.05539 0.00000
19 4PY 0.00000 -0.16139 0.00190 0.00000 0.01627
20 4PZ 0.00000 0.18775 -0.13699 0.00000 -0.33007
21 5PX 0.61853 0.00000 0.00000 -0.48508 0.00000
22 5PY 0.00000 0.77823 0.70534 0.00000 0.31302
23 5PZ 0.00000 1.15598 0.93084 0.00000 0.59037
24 6D 0 0.00000 0.04434 0.02752 0.00000 0.02578
25 6D+1 0.05627 0.00000 0.00000 0.00284 0.00000
26 6D-1 0.00000 -0.00883 -0.04931 0.00000 -0.07064
27 6D+2 0.00000 -0.12562 -0.14432 0.00000 -0.01607
28 6D-2 0.06342 0.00000 0.00000 -0.13747 0.00000
29 3 C 1S 0.00000 -0.07467 0.07392 0.00000 -0.00957
30 2S 0.00000 0.04875 -0.04839 0.00000 0.27581
31 3S 0.00000 1.29416 -0.92958 0.00000 -0.51719
32 4PX 0.57122 0.00000 0.00000 0.05539 0.00000
33 4PY 0.00000 -0.16139 -0.00190 0.00000 -0.01627
34 4PZ 0.00000 -0.18775 -0.13699 0.00000 -0.33007
35 5PX -0.61853 0.00000 0.00000 -0.48508 0.00000
36 5PY 0.00000 0.77823 -0.70534 0.00000 -0.31302
37 5PZ 0.00000 -1.15598 0.93084 0.00000 0.59037
38 6D 0 0.00000 -0.04434 0.02752 0.00000 0.02578
39 6D+1 -0.05627 0.00000 0.00000 0.00284 0.00000
40 6D-1 0.00000 -0.00883 0.04931 0.00000 0.07064
41 6D+2 0.00000 0.12562 -0.14432 0.00000 -0.01607
42 6D-2 0.06342 0.00000 0.00000 0.13747 0.00000
43 4 C 1S 0.00000 -0.06860 -0.05165 0.00000 0.02650
44 2S 0.00000 0.22670 0.10870 0.00000 0.46033
45 3S 0.00000 1.36762 0.87322 0.00000 0.09656
46 4PX -0.34935 0.00000 0.00000 0.26401 0.00000
47 4PY 0.00000 -0.01580 0.31016 0.00000 -0.28675
48 4PZ 0.00000 0.03775 0.11940 0.00000 0.09355
49 5PX 0.45631 0.00000 0.00000 -0.16363 0.00000
50 5PY 0.00000 0.25670 -0.27247 0.00000 0.39827
51 5PZ 0.00000 1.60250 0.72792 0.00000 -0.10085
52 6D 0 0.00000 -0.02652 -0.04199 0.00000 0.08833
53 6D+1 -0.09186 0.00000 0.00000 0.05649 0.00000
54 6D-1 0.00000 -0.00147 0.07349 0.00000 0.07414
55 6D+2 0.00000 0.06836 0.02957 0.00000 -0.15677
56 6D-2 -0.02862 0.00000 0.00000 -0.11207 0.00000
57 5 C 1S 0.00000 0.06860 -0.05165 0.00000 0.02650
58 2S 0.00000 -0.22670 0.10870 0.00000 0.46033
59 3S 0.00000 -1.36762 0.87322 0.00000 0.09656
60 4PX 0.34935 0.00000 0.00000 0.26401 0.00000
61 4PY 0.00000 -0.01580 -0.31016 0.00000 0.28675
62 4PZ 0.00000 -0.03775 0.11940 0.00000 0.09355
63 5PX -0.45631 0.00000 0.00000 -0.16363 0.00000
64 5PY 0.00000 0.25670 0.27247 0.00000 -0.39827
65 5PZ 0.00000 -1.60250 0.72792 0.00000 -0.10085
66 6D 0 0.00000 0.02652 -0.04199 0.00000 0.08833
67 6D+1 0.09186 0.00000 0.00000 0.05649 0.00000
68 6D-1 0.00000 -0.00147 -0.07349 0.00000 -0.07414
69 6D+2 0.00000 -0.06836 0.02957 0.00000 -0.15677
70 6D-2 -0.02862 0.00000 0.00000 0.11207 0.00000
71 6 H 1S 0.00000 0.00000 -0.10512 0.61595 -0.07882
72 2S 0.00000 0.00000 0.04334 -0.43514 0.22801
73 3PX 0.00000 0.00000 -0.02570 -0.04723 -0.00258
74 3PY -0.04242 0.00897 0.00000 0.00000 0.00000
75 3PZ 0.00000 0.00000 -0.00542 0.07830 -0.04793
76 7 H 1S 0.00000 0.00000 -0.10512 -0.61595 -0.07882
77 2S 0.00000 0.00000 0.04334 0.43514 0.22801
78 3PX 0.00000 0.00000 0.02570 -0.04723 0.00258
79 3PY 0.04242 0.00897 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 -0.00542 -0.07830 -0.04793
81 8 H 1S 0.00000 0.37742 0.24442 0.00000 -0.29515
82 2S 0.00000 -0.72648 -0.66022 0.00000 0.03007
83 3PX -0.00243 0.00000 0.00000 -0.03926 0.00000
84 3PY 0.00000 0.09941 0.07363 0.00000 -0.02620
85 3PZ 0.00000 0.02347 0.04617 0.00000 -0.03618
86 9 H 1S 0.00000 -0.37742 0.24442 0.00000 -0.29515
87 2S 0.00000 0.72648 -0.66022 0.00000 0.03007
88 3PX 0.00243 0.00000 0.00000 -0.03926 0.00000
89 3PY 0.00000 0.09941 -0.07363 0.00000 0.02620
90 3PZ 0.00000 -0.02347 0.04617 0.00000 -0.03618
91 10 H 1S 0.00000 -0.23383 -0.32283 0.00000 0.02843
92 2S 0.00000 0.68716 0.66914 0.00000 -0.05079
93 3PX 0.00854 0.00000 0.00000 -0.00549 0.00000
94 3PY 0.00000 -0.02010 -0.04112 0.00000 0.01141
95 3PZ 0.00000 0.06367 0.07634 0.00000 -0.04767
96 11 H 1S 0.00000 0.23383 -0.32283 0.00000 0.02843
97 2S 0.00000 -0.68716 0.66914 0.00000 -0.05079
98 3PX -0.00854 0.00000 0.00000 -0.00549 0.00000
99 3PY 0.00000 -0.02010 0.04112 0.00000 -0.01141
100 3PZ 0.00000 -0.06367 0.07634 0.00000 -0.04767
41 42 43 44 45
(B1)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 0.82039 0.83773 0.85141 0.88022 0.89201
1 1 C 1S 0.00000 0.00000 0.00000 0.03639 0.00000
2 2S 0.00000 0.00000 0.00000 -0.26591 0.00000
3 3S 0.00000 0.00000 0.00000 -1.41017 0.00000
4 4PX 0.13944 0.00000 0.00000 0.00000 -0.91539
5 4PY 0.00000 -0.37184 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.36592 0.00000
7 5PX -0.65979 0.00000 0.00000 0.00000 2.48250
8 5PY 0.00000 1.72597 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 1.95301 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.02007 0.00000
11 6D+1 0.08381 0.00000 0.00000 0.00000 0.23521
12 6D-1 0.00000 -0.17662 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.30973 0.00000
14 6D-2 0.00000 0.00000 0.03639 0.00000 0.00000
15 2 C 1S 0.00000 0.02100 0.00000 -0.02649 0.00000
16 2S 0.00000 0.01831 0.00000 -0.06819 0.00000
17 3S 0.00000 -0.72203 0.00000 0.29199 0.00000
18 4PX -0.62410 0.00000 0.42320 0.00000 -0.10051
19 4PY 0.00000 -0.37489 0.00000 0.27731 0.00000
20 4PZ 0.00000 0.02612 0.00000 -0.20758 0.00000
21 5PX 1.08598 0.00000 -0.81495 0.00000 -0.30081
22 5PY 0.00000 1.32268 0.00000 -1.28915 0.00000
23 5PZ 0.00000 -0.44109 0.00000 0.94050 0.00000
24 6D 0 0.00000 -0.12733 0.00000 -0.12844 0.00000
25 6D+1 -0.04061 0.00000 0.06149 0.00000 -0.05206
26 6D-1 0.00000 0.16389 0.00000 -0.12865 0.00000
27 6D+2 0.00000 -0.03122 0.00000 0.03566 0.00000
28 6D-2 -0.00088 0.00000 0.03274 0.00000 0.01174
29 3 C 1S 0.00000 -0.02100 0.00000 -0.02649 0.00000
30 2S 0.00000 -0.01831 0.00000 -0.06819 0.00000
31 3S 0.00000 0.72203 0.00000 0.29199 0.00000
32 4PX -0.62410 0.00000 -0.42320 0.00000 -0.10051
33 4PY 0.00000 -0.37489 0.00000 -0.27731 0.00000
34 4PZ 0.00000 -0.02612 0.00000 -0.20758 0.00000
35 5PX 1.08598 0.00000 0.81495 0.00000 -0.30081
36 5PY 0.00000 1.32268 0.00000 1.28915 0.00000
37 5PZ 0.00000 0.44109 0.00000 0.94050 0.00000
38 6D 0 0.00000 0.12733 0.00000 -0.12844 0.00000
39 6D+1 -0.04061 0.00000 -0.06149 0.00000 -0.05206
40 6D-1 0.00000 0.16389 0.00000 0.12865 0.00000
41 6D+2 0.00000 0.03122 0.00000 0.03566 0.00000
42 6D-2 0.00088 0.00000 0.03274 0.00000 -0.01174
43 4 C 1S 0.00000 0.02070 0.00000 0.00467 0.00000
44 2S 0.00000 0.00970 0.00000 -0.05806 0.00000
45 3S 0.00000 -0.87823 0.00000 0.30392 0.00000
46 4PX 0.38998 0.00000 -0.64726 0.00000 -0.03478
47 4PY 0.00000 -0.34336 0.00000 -0.02102 0.00000
48 4PZ 0.00000 0.10575 0.00000 -0.31799 0.00000
49 5PX -0.63443 0.00000 1.27957 0.00000 0.00196
50 5PY 0.00000 1.38688 0.00000 0.22528 0.00000
51 5PZ 0.00000 -0.42923 0.00000 0.81763 0.00000
52 6D 0 0.00000 0.13109 0.00000 0.02156 0.00000
53 6D+1 -0.05606 0.00000 0.04901 0.00000 0.05118
54 6D-1 0.00000 -0.06575 0.00000 0.15714 0.00000
55 6D+2 0.00000 0.10177 0.00000 0.01153 0.00000
56 6D-2 -0.07517 0.00000 -0.02784 0.00000 -0.06808
57 5 C 1S 0.00000 -0.02070 0.00000 0.00467 0.00000
58 2S 0.00000 -0.00970 0.00000 -0.05806 0.00000
59 3S 0.00000 0.87823 0.00000 0.30392 0.00000
60 4PX 0.38998 0.00000 0.64726 0.00000 -0.03478
61 4PY 0.00000 -0.34336 0.00000 0.02102 0.00000
62 4PZ 0.00000 -0.10575 0.00000 -0.31799 0.00000
63 5PX -0.63443 0.00000 -1.27957 0.00000 0.00196
64 5PY 0.00000 1.38688 0.00000 -0.22528 0.00000
65 5PZ 0.00000 0.42923 0.00000 0.81763 0.00000
66 6D 0 0.00000 -0.13109 0.00000 0.02156 0.00000
67 6D+1 -0.05606 0.00000 -0.04901 0.00000 0.05118
68 6D-1 0.00000 -0.06575 0.00000 -0.15714 0.00000
69 6D+2 0.00000 -0.10177 0.00000 0.01153 0.00000
70 6D-2 0.07517 0.00000 -0.02784 0.00000 0.06808
71 6 H 1S -0.05144 0.00000 0.00000 0.25691 0.01294
72 2S 0.09655 0.00000 0.00000 -1.03609 1.50580
73 3PX 0.01303 0.00000 0.00000 -0.13520 0.16831
74 3PY 0.00000 -0.02009 0.05565 0.00000 0.00000
75 3PZ 0.03986 0.00000 0.00000 0.04358 -0.14588
76 7 H 1S 0.05144 0.00000 0.00000 0.25691 -0.01294
77 2S -0.09655 0.00000 0.00000 -1.03609 -1.50580
78 3PX 0.01303 0.00000 0.00000 0.13520 0.16831
79 3PY 0.00000 -0.02009 -0.05565 0.00000 0.00000
80 3PZ -0.03986 0.00000 0.00000 0.04358 0.14588
81 8 H 1S 0.00000 0.13288 0.00000 -0.03647 0.00000
82 2S 0.00000 -1.03354 0.00000 0.55589 0.00000
83 3PX -0.00217 0.00000 0.00802 0.00000 -0.03361
84 3PY 0.00000 0.10634 0.00000 -0.06812 0.00000
85 3PZ 0.00000 0.03235 0.00000 -0.01521 0.00000
86 9 H 1S 0.00000 -0.13288 0.00000 -0.03647 0.00000
87 2S 0.00000 1.03354 0.00000 0.55589 0.00000
88 3PX -0.00217 0.00000 -0.00802 0.00000 -0.03361
89 3PY 0.00000 0.10634 0.00000 0.06812 0.00000
90 3PZ 0.00000 -0.03235 0.00000 -0.01521 0.00000
91 10 H 1S 0.00000 0.11892 0.00000 0.03960 0.00000
92 2S 0.00000 -0.87754 0.00000 0.54884 0.00000
93 3PX -0.00146 0.00000 -0.00042 0.00000 -0.03676
94 3PY 0.00000 0.05814 0.00000 -0.04146 0.00000
95 3PZ 0.00000 -0.06413 0.00000 0.04815 0.00000
96 11 H 1S 0.00000 -0.11892 0.00000 0.03960 0.00000
97 2S 0.00000 0.87754 0.00000 0.54884 0.00000
98 3PX -0.00146 0.00000 0.00042 0.00000 -0.03676
99 3PY 0.00000 0.05814 0.00000 0.04146 0.00000
100 3PZ 0.00000 0.06413 0.00000 0.04815 0.00000
46 47 48 49 50
(A1)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.91509 0.94046 0.96458 0.98876 1.02508
1 1 C 1S 0.06544 0.01594 0.00000 -0.00898 0.00000
2 2S -0.64706 -0.20483 0.00000 -0.27159 0.00000
3 3S 1.99866 1.81147 0.00000 0.40397 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.23967 0.00000 0.40601
6 4PZ -0.21943 0.27448 0.00000 -0.24011 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -1.59294 0.00000 -3.09103
9 5PZ -0.30566 -1.23315 0.00000 0.48860 0.00000
10 6D 0 -0.02333 0.13404 0.00000 0.06144 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.20135 0.00000 0.18037
13 6D+2 0.03346 -0.05861 0.00000 0.11383 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00711 -0.01241 0.00319 -0.00437 -0.02131
16 2S 0.32909 0.00188 -0.09235 -0.54839 -0.54451
17 3S -0.47153 -1.29010 1.50685 1.03567 0.74288
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19 4PY -0.29363 -0.51602 0.39883 -0.15403 -0.08756
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22 5PY 0.60923 2.17578 -2.23739 0.52382 0.19395
23 5PZ -0.36513 0.72620 0.53497 0.84475 3.09653
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27 6D+2 0.01039 0.01019 -0.02672 -0.07768 -0.00023
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31 3S -0.47153 -1.29010 -1.50685 1.03567 -0.74288
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33 4PY 0.29363 0.51602 0.39883 0.15403 -0.08756
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36 5PY -0.60923 -2.17578 -2.23739 -0.52382 0.19395
37 5PZ -0.36513 0.72620 -0.53497 0.84475 -3.09653
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40 6D-1 -0.08548 -0.02970 0.01293 -0.01436 -0.17027
41 6D+2 0.01039 0.01019 0.02672 -0.07768 0.00023
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01100 0.00267 -0.00954 0.00040 0.01356
44 2S 0.22017 0.08724 -0.00207 -0.69443 -0.21313
45 3S -0.11850 0.56064 -2.03212 2.05557 1.58739
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00892 0.08072 -0.46018 -0.20316 -0.18869
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50 5PY 0.01114 -0.56475 2.86335 0.70265 1.28883
51 5PZ -0.29871 1.46565 -1.84052 -0.45206 1.85039
52 6D 0 -0.00879 0.14293 0.01919 0.07206 0.12908
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58 2S 0.22017 0.08724 0.00207 -0.69443 0.21313
59 3S -0.11850 0.56064 2.03212 2.05557 -1.58739
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61 4PY -0.00892 -0.08072 -0.46018 0.20316 -0.18869
62 4PZ 0.12658 -0.38352 -0.38154 0.21275 0.25648
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65 5PZ -0.29871 1.46565 1.84052 -0.45206 -1.85039
66 6D 0 -0.00879 0.14293 -0.01919 0.07206 -0.12908
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68 6D-1 0.02256 -0.12433 -0.00851 0.09322 0.04370
69 6D+2 -0.02551 -0.00172 -0.14546 0.00680 -0.02798
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
72 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
73 3PX -0.18284 0.04216 0.00000 -0.05888 0.00000
74 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
75 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
76 7 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
77 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
78 3PX 0.18284 -0.04216 0.00000 0.05888 0.00000
79 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
80 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
81 8 H 1S -0.09336 -0.01876 0.03203 -0.18685 -0.18197
82 2S -0.04343 -1.29601 0.93562 -0.81210 -0.79423
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00157 0.11836 -0.06537 0.10409 0.09266
85 3PZ 0.03543 0.03631 -0.02418 0.02767 -0.01022
86 9 H 1S -0.09336 -0.01876 -0.03203 -0.18685 0.18197
87 2S -0.04343 -1.29601 -0.93562 -0.81210 0.79423
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00157 -0.11836 -0.06537 -0.10409 0.09266
90 3PZ 0.03543 0.03631 0.02418 0.02767 0.01022
91 10 H 1S -0.20248 0.01624 -0.10640 -0.14554 0.06619
92 2S -0.08229 0.93944 -1.52083 -0.97203 0.20258
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00552 -0.05272 0.05346 0.08300 -0.01640
95 3PZ 0.02304 0.07003 -0.09548 -0.12990 -0.03791
96 11 H 1S -0.20248 0.01624 0.10640 -0.14554 -0.06619
97 2S -0.08229 0.93944 1.52083 -0.97203 -0.20258
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY -0.00552 0.05272 0.05346 -0.08300 -0.01640
100 3PZ 0.02304 0.07003 0.09548 -0.12990 0.03791
51 52 53 54 55
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.07501 1.13582 1.17322 1.17511 1.23833
1 1 C 1S 0.00000 0.00000 0.00000 0.03742 0.00000
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3 3S 0.00000 0.00000 0.00000 -1.90480 0.00000
4 4PX 0.00000 0.00000 -0.20381 0.00000 0.00000
5 4PY -0.03315 0.00000 0.00000 0.00000 0.09872
6 4PZ 0.00000 0.00000 0.00000 0.25829 0.00000
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8 5PY 0.05196 0.00000 0.00000 0.00000 -0.49060
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12 6D-1 0.03564 0.00000 0.00000 0.00000 -0.10856
13 6D+2 0.00000 0.00000 0.00000 -0.06044 0.00000
14 6D-2 0.00000 0.47465 0.00000 0.00000 0.00000
15 2 C 1S -0.00678 0.00000 0.00000 0.00997 0.01308
16 2S -0.76148 0.00000 0.00000 0.82167 0.38897
17 3S 3.33032 0.00000 0.00000 -2.96997 0.28191
18 4PX 0.00000 0.00998 0.10716 0.00000 0.00000
19 4PY -0.16355 0.00000 0.00000 -0.02229 -0.24432
20 4PZ 0.11674 0.00000 0.00000 -0.03768 -0.09222
21 5PX 0.00000 -0.17608 -0.26061 0.00000 0.00000
22 5PY 0.52234 0.00000 0.00000 -0.66065 1.94576
23 5PZ -1.14495 0.00000 0.00000 1.40775 0.81947
24 6D 0 0.05571 0.00000 0.00000 -0.10669 0.15375
25 6D+1 0.00000 0.24831 0.17658 0.00000 0.00000
26 6D-1 0.06675 0.00000 0.00000 -0.04946 -0.07226
27 6D+2 0.04493 0.00000 0.00000 -0.04959 -0.04695
28 6D-2 0.00000 -0.21021 0.20886 0.00000 0.00000
29 3 C 1S 0.00678 0.00000 0.00000 0.00997 -0.01308
30 2S 0.76148 0.00000 0.00000 0.82167 -0.38897
31 3S -3.33032 0.00000 0.00000 -2.96997 -0.28191
32 4PX 0.00000 -0.00998 0.10716 0.00000 0.00000
33 4PY -0.16355 0.00000 0.00000 0.02229 -0.24432
34 4PZ -0.11674 0.00000 0.00000 -0.03768 0.09222
35 5PX 0.00000 0.17608 -0.26061 0.00000 0.00000
36 5PY 0.52234 0.00000 0.00000 0.66065 1.94576
37 5PZ 1.14495 0.00000 0.00000 1.40775 -0.81947
38 6D 0 -0.05571 0.00000 0.00000 -0.10669 -0.15375
39 6D+1 0.00000 -0.24831 0.17658 0.00000 0.00000
40 6D-1 0.06675 0.00000 0.00000 0.04946 -0.07226
41 6D+2 -0.04493 0.00000 0.00000 -0.04959 0.04695
42 6D-2 0.00000 -0.21021 -0.20886 0.00000 0.00000
43 4 C 1S -0.01673 0.00000 0.00000 -0.01632 0.00570
44 2S -0.57534 0.00000 0.00000 -0.61493 0.19670
45 3S 1.32565 0.00000 0.00000 3.21706 0.58842
46 4PX 0.00000 0.02253 0.19760 0.00000 0.00000
47 4PY 0.25428 0.00000 0.00000 -0.18260 -0.08830
48 4PZ 0.33978 0.00000 0.00000 -0.01490 0.14257
49 5PX 0.00000 0.19946 -0.09948 0.00000 0.00000
50 5PY -2.06305 0.00000 0.00000 1.43944 0.22142
51 5PZ -2.49013 0.00000 0.00000 0.41379 -1.27385
52 6D 0 -0.22175 0.00000 0.00000 0.11332 0.09143
53 6D+1 0.00000 -0.06412 -0.35000 0.00000 0.00000
54 6D-1 -0.06329 0.00000 0.00000 0.14984 0.08733
55 6D+2 -0.05451 0.00000 0.00000 0.05016 -0.03211
56 6D-2 0.00000 -0.04137 0.12809 0.00000 0.00000
57 5 C 1S 0.01673 0.00000 0.00000 -0.01632 -0.00570
58 2S 0.57534 0.00000 0.00000 -0.61493 -0.19670
59 3S -1.32565 0.00000 0.00000 3.21706 -0.58842
60 4PX 0.00000 -0.02253 0.19760 0.00000 0.00000
61 4PY 0.25428 0.00000 0.00000 0.18260 -0.08830
62 4PZ -0.33978 0.00000 0.00000 -0.01490 -0.14257
63 5PX 0.00000 -0.19946 -0.09948 0.00000 0.00000
64 5PY -2.06305 0.00000 0.00000 -1.43944 0.22142
65 5PZ 2.49013 0.00000 0.00000 0.41379 1.27385
66 6D 0 0.22175 0.00000 0.00000 0.11332 -0.09143
67 6D+1 0.00000 0.06412 -0.35000 0.00000 0.00000
68 6D-1 -0.06329 0.00000 0.00000 -0.14984 0.08733
69 6D+2 0.05451 0.00000 0.00000 0.05016 0.03211
70 6D-2 0.00000 -0.04137 -0.12809 0.00000 0.00000
71 6 H 1S 0.00000 0.00000 0.24337 0.22237 0.00000
72 2S 0.00000 0.00000 0.45117 0.43895 0.00000
73 3PX 0.00000 0.00000 0.07217 0.04791 0.00000
74 3PY 0.01229 -0.23619 0.00000 0.00000 -0.09139
75 3PZ 0.00000 0.00000 0.04621 0.00990 0.00000
76 7 H 1S 0.00000 0.00000 -0.24337 0.22237 0.00000
77 2S 0.00000 0.00000 -0.45117 0.43895 0.00000
78 3PX 0.00000 0.00000 0.07217 -0.04791 0.00000
79 3PY 0.01229 0.23619 0.00000 0.00000 -0.09139
80 3PZ 0.00000 0.00000 -0.04621 0.00990 0.00000
81 8 H 1S -0.15229 0.00000 0.00000 0.35707 -0.66736
82 2S -0.51064 0.00000 0.00000 0.44718 -0.79316
83 3PX 0.00000 -0.12488 0.10349 0.00000 0.00000
84 3PY 0.10353 0.00000 0.00000 -0.06046 -0.06081
85 3PZ 0.05766 0.00000 0.00000 0.02601 0.00964
86 9 H 1S 0.15229 0.00000 0.00000 0.35707 0.66736
87 2S 0.51064 0.00000 0.00000 0.44718 0.79316
88 3PX 0.00000 0.12488 0.10349 0.00000 0.00000
89 3PY 0.10353 0.00000 0.00000 0.06046 -0.06081
90 3PZ -0.05766 0.00000 0.00000 0.02601 -0.00964
91 10 H 1S -0.23429 0.00000 0.00000 -0.39739 -0.43274
92 2S -0.62772 0.00000 0.00000 -0.49002 -0.48353
93 3PX 0.00000 0.08021 0.19517 0.00000 0.00000
94 3PY 0.04459 0.00000 0.00000 0.07125 -0.08908
95 3PZ -0.05159 0.00000 0.00000 -0.02778 -0.03432
96 11 H 1S 0.23429 0.00000 0.00000 -0.39739 0.43274
97 2S 0.62772 0.00000 0.00000 -0.49002 0.48353
98 3PX 0.00000 -0.08021 0.19517 0.00000 0.00000
99 3PY 0.04459 0.00000 0.00000 -0.07125 -0.08908
100 3PZ 0.05159 0.00000 0.00000 -0.02778 0.03432
56 57 58 59 60
(B1)--V (B2)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 1.24780 1.28115 1.31396 1.33769 1.45988
1 1 C 1S 0.00000 0.00000 0.00000 -0.00821 -0.03385
2 2S 0.00000 0.00000 0.00000 -0.41964 -0.63221
3 3S 0.00000 0.00000 0.00000 -2.35364 1.25291
4 4PX -0.06339 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.18161 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.26989 -0.01384
7 5PX 0.41766 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.02898 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 1.47447 1.02372
10 6D 0 0.00000 0.00000 0.00000 0.00391 -0.53280
11 6D+1 -0.06992 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.06772 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.17499 -0.06502
14 6D-2 0.00000 0.00000 -0.02655 0.00000 0.00000
15 2 C 1S 0.00000 0.00492 0.00000 -0.03796 0.01049
16 2S 0.00000 0.53037 0.00000 -0.54362 0.14204
17 3S 0.00000 -1.24971 0.00000 3.58106 -0.16378
18 4PX -0.11365 0.00000 -0.16024 0.00000 0.00000
19 4PY 0.00000 -0.01412 0.00000 0.08687 -0.11807
20 4PZ 0.00000 -0.23919 0.00000 0.02755 -0.04884
21 5PX -0.04121 0.00000 0.20112 0.00000 0.00000
22 5PY 0.00000 -1.22343 0.00000 -2.89255 -0.96778
23 5PZ 0.00000 0.67192 0.00000 -0.80830 -0.66732
24 6D 0 0.00000 -0.16030 0.00000 -0.06007 0.06920
25 6D+1 -0.21635 0.00000 -0.22388 0.00000 0.00000
26 6D-1 0.00000 -0.04509 0.00000 0.18227 -0.03298
27 6D+2 0.00000 -0.08804 0.00000 -0.09443 0.18348
28 6D-2 -0.05392 0.00000 -0.27242 0.00000 0.00000
29 3 C 1S 0.00000 -0.00492 0.00000 -0.03796 0.01049
30 2S 0.00000 -0.53037 0.00000 -0.54362 0.14204
31 3S 0.00000 1.24971 0.00000 3.58106 -0.16378
32 4PX -0.11365 0.00000 0.16024 0.00000 0.00000
33 4PY 0.00000 -0.01412 0.00000 -0.08687 0.11807
34 4PZ 0.00000 0.23919 0.00000 0.02755 -0.04884
35 5PX -0.04121 0.00000 -0.20112 0.00000 0.00000
36 5PY 0.00000 -1.22343 0.00000 2.89255 0.96778
37 5PZ 0.00000 -0.67192 0.00000 -0.80830 -0.66732
38 6D 0 0.00000 0.16030 0.00000 -0.06007 0.06920
39 6D+1 -0.21635 0.00000 0.22388 0.00000 0.00000
40 6D-1 0.00000 -0.04509 0.00000 -0.18227 0.03298
41 6D+2 0.00000 0.08804 0.00000 -0.09443 0.18348
42 6D-2 0.05392 0.00000 -0.27242 0.00000 0.00000
43 4 C 1S 0.00000 -0.00059 0.00000 0.02172 0.01349
44 2S 0.00000 -0.77061 0.00000 0.43629 -0.02278
45 3S 0.00000 1.48671 0.00000 -1.83604 -0.50868
46 4PX 0.06975 0.00000 -0.15242 0.00000 0.00000
47 4PY 0.00000 0.07488 0.00000 -0.19323 -0.16341
48 4PZ 0.00000 -0.11142 0.00000 -0.01732 -0.03031
49 5PX -0.05512 0.00000 0.17342 0.00000 0.00000
50 5PY 0.00000 1.38298 0.00000 1.23717 0.22384
51 5PZ 0.00000 -0.87583 0.00000 -2.13209 -0.17144
52 6D 0 0.00000 -0.02181 0.00000 -0.11947 -0.09752
53 6D+1 0.09054 0.00000 0.27320 0.00000 0.00000
54 6D-1 0.00000 0.16868 0.00000 0.03268 0.19263
55 6D+2 0.00000 -0.00438 0.00000 -0.20448 0.13389
56 6D-2 0.46648 0.00000 -0.05089 0.00000 0.00000
57 5 C 1S 0.00000 0.00059 0.00000 0.02172 0.01349
58 2S 0.00000 0.77061 0.00000 0.43629 -0.02278
59 3S 0.00000 -1.48671 0.00000 -1.83604 -0.50868
60 4PX 0.06975 0.00000 0.15242 0.00000 0.00000
61 4PY 0.00000 0.07488 0.00000 0.19323 0.16341
62 4PZ 0.00000 0.11142 0.00000 -0.01732 -0.03031
63 5PX -0.05512 0.00000 -0.17342 0.00000 0.00000
64 5PY 0.00000 1.38298 0.00000 -1.23717 -0.22384
65 5PZ 0.00000 0.87583 0.00000 -2.13209 -0.17144
66 6D 0 0.00000 0.02181 0.00000 -0.11947 -0.09752
67 6D+1 0.09054 0.00000 -0.27320 0.00000 0.00000
68 6D-1 0.00000 0.16868 0.00000 -0.03268 -0.19263
69 6D+2 0.00000 0.00438 0.00000 -0.20448 0.13389
70 6D-2 -0.46648 0.00000 -0.05089 0.00000 0.00000
71 6 H 1S 0.07270 0.00000 0.00000 -0.19908 -0.33576
72 2S 0.13490 0.00000 0.00000 -0.25003 -0.36449
73 3PX 0.03261 0.00000 0.00000 0.04462 -0.08906
74 3PY 0.00000 0.01259 -0.01912 0.00000 0.00000
75 3PZ 0.03455 0.00000 0.00000 -0.02943 -0.08669
76 7 H 1S -0.07270 0.00000 0.00000 -0.19908 -0.33576
77 2S -0.13490 0.00000 0.00000 -0.25003 -0.36449
78 3PX 0.03261 0.00000 0.00000 -0.04462 0.08906
79 3PY 0.00000 0.01259 0.01912 0.00000 0.00000
80 3PZ -0.03455 0.00000 0.00000 -0.02943 -0.08669
81 8 H 1S 0.00000 0.45984 0.00000 0.35002 0.68557
82 2S 0.00000 0.49329 0.00000 0.77025 0.33790
83 3PX -0.15974 0.00000 -0.25872 0.00000 0.00000
84 3PY 0.00000 0.02405 0.00000 0.08385 0.15624
85 3PZ 0.00000 0.03122 0.00000 0.10992 -0.08110
86 9 H 1S 0.00000 -0.45984 0.00000 0.35002 0.68557
87 2S 0.00000 -0.49329 0.00000 0.77025 0.33790
88 3PX -0.15974 0.00000 0.25872 0.00000 0.00000
89 3PY 0.00000 0.02405 0.00000 -0.08385 -0.15624
90 3PZ 0.00000 -0.03122 0.00000 0.10992 -0.08110
91 10 H 1S 0.00000 -0.66678 0.00000 -0.57981 0.25052
92 2S 0.00000 -0.75660 0.00000 -0.72701 -0.14426
93 3PX 0.14465 0.00000 -0.22510 0.00000 0.00000
94 3PY 0.00000 -0.04421 0.00000 -0.00865 0.01845
95 3PZ 0.00000 0.02751 0.00000 0.13869 -0.04169
96 11 H 1S 0.00000 0.66678 0.00000 -0.57981 0.25052
97 2S 0.00000 0.75660 0.00000 -0.72701 -0.14426
98 3PX 0.14465 0.00000 0.22510 0.00000 0.00000
99 3PY 0.00000 -0.04421 0.00000 0.00865 -0.01845
100 3PZ 0.00000 -0.02751 0.00000 0.13869 -0.04169
61 62 63 64 65
(B2)--V (A1)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.50631 1.52716 1.61924 1.62122 1.75113
1 1 C 1S 0.00000 -0.11521 0.00000 0.00000 -0.00653
2 2S 0.00000 -1.61605 0.00000 0.00000 0.33128
3 3S 0.00000 6.37247 0.00000 0.00000 -0.60494
4 4PX 0.00000 0.00000 0.05408 0.00000 0.00000
5 4PY 0.32496 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.14702 0.00000 0.00000 -0.18384
7 5PX 0.00000 0.00000 0.91449 0.00000 0.00000
8 5PY 0.97510 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -1.69487 0.00000 0.00000 0.64928
10 6D 0 0.00000 0.06934 0.00000 0.00000 -0.13403
11 6D+1 0.00000 0.00000 0.04194 0.00000 0.00000
12 6D-1 -0.24154 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.21769 0.00000 0.00000 0.04836
14 6D-2 0.00000 0.00000 0.00000 -0.23694 0.00000
15 2 C 1S 0.06389 0.03577 0.00000 0.00000 0.00138
16 2S 0.61736 0.37029 0.00000 0.00000 -0.04005
17 3S -6.93007 -3.95329 0.00000 0.00000 0.23148
18 4PX 0.00000 0.00000 0.00230 0.00087 0.00000
19 4PY -0.01173 0.19897 0.00000 0.00000 0.02013
20 4PZ 0.20785 -0.09272 0.00000 0.00000 0.04320
21 5PX 0.00000 0.00000 -0.62901 0.38309 0.00000
22 5PY 3.51771 1.65511 0.00000 0.00000 -0.51032
23 5PZ 1.78467 0.14988 0.00000 0.00000 -0.14690
24 6D 0 -0.08577 0.08308 0.00000 0.00000 -0.05485
25 6D+1 0.00000 0.00000 -0.17326 0.23070 0.00000
26 6D-1 -0.27446 0.07562 0.00000 0.00000 0.22126
27 6D+2 0.04731 -0.18257 0.00000 0.00000 -0.01188
28 6D-2 0.00000 0.00000 0.41123 -0.34970 0.00000
29 3 C 1S -0.06389 0.03577 0.00000 0.00000 0.00138
30 2S -0.61736 0.37029 0.00000 0.00000 -0.04005
31 3S 6.93007 -3.95329 0.00000 0.00000 0.23148
32 4PX 0.00000 0.00000 0.00230 -0.00087 0.00000
33 4PY -0.01173 -0.19897 0.00000 0.00000 -0.02013
34 4PZ -0.20785 -0.09272 0.00000 0.00000 0.04320
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36 5PY 3.51771 -1.65511 0.00000 0.00000 0.51032
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41 6D+2 -0.04731 -0.18257 0.00000 0.00000 -0.01188
42 6D-2 0.00000 0.00000 -0.41123 -0.34970 0.00000
43 4 C 1S -0.09960 -0.02664 0.00000 0.00000 -0.00211
44 2S -1.10029 -0.37222 0.00000 0.00000 0.29889
45 3S 10.31676 1.69768 0.00000 0.00000 0.07787
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47 4PY -0.05197 0.14366 0.00000 0.00000 -0.28492
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50 5PY -3.64350 -0.12825 0.00000 0.00000 0.86216
51 5PZ 5.22449 0.85685 0.00000 0.00000 -0.14945
52 6D 0 0.06476 0.23983 0.00000 0.00000 0.19907
53 6D+1 0.00000 0.00000 0.18481 -0.16273 0.00000
54 6D-1 -0.19835 -0.09674 0.00000 0.00000 -0.13353
55 6D+2 -0.08404 -0.08987 0.00000 0.00000 0.28728
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57 5 C 1S 0.09960 -0.02664 0.00000 0.00000 -0.00211
58 2S 1.10029 -0.37222 0.00000 0.00000 0.29889
59 3S -10.31676 1.69768 0.00000 0.00000 0.07787
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61 4PY -0.05197 -0.14366 0.00000 0.00000 0.28492
62 4PZ -0.00819 -0.07605 0.00000 0.00000 -0.04711
63 5PX 0.00000 0.00000 0.28064 0.21904 0.00000
64 5PY -3.64350 0.12825 0.00000 0.00000 -0.86216
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67 6D+1 0.00000 0.00000 0.18481 0.16273 0.00000
68 6D-1 -0.19835 0.09674 0.00000 0.00000 0.13353
69 6D+2 0.08404 -0.08987 0.00000 0.00000 0.28728
70 6D-2 0.00000 0.00000 -0.06195 -0.18603 0.00000
71 6 H 1S 0.00000 -0.46007 0.31127 0.00000 -0.10061
72 2S 0.00000 -0.20492 0.10388 0.00000 -0.02706
73 3PX 0.00000 -0.09280 0.21109 0.00000 -0.03469
74 3PY -0.15963 0.00000 0.00000 0.46466 0.00000
75 3PZ 0.00000 -0.02778 0.33167 0.00000 -0.14655
76 7 H 1S 0.00000 -0.46007 -0.31127 0.00000 -0.10061
77 2S 0.00000 -0.20492 -0.10388 0.00000 -0.02706
78 3PX 0.00000 0.09280 0.21109 0.00000 0.03469
79 3PY -0.15963 0.00000 0.00000 -0.46466 0.00000
80 3PZ 0.00000 -0.02778 -0.33167 0.00000 -0.14655
81 8 H 1S -0.19634 -0.12867 0.00000 0.00000 0.00037
82 2S -0.84120 -0.15846 0.00000 0.00000 0.17027
83 3PX 0.00000 0.00000 0.20152 -0.13646 0.00000
84 3PY -0.14689 -0.06643 0.00000 0.00000 -0.07946
85 3PZ -0.05431 -0.20492 0.00000 0.00000 0.05240
86 9 H 1S 0.19634 -0.12867 0.00000 0.00000 0.00037
87 2S 0.84120 -0.15846 0.00000 0.00000 0.17027
88 3PX 0.00000 0.00000 0.20152 0.13646 0.00000
89 3PY -0.14689 0.06643 0.00000 0.00000 0.07946
90 3PZ 0.05431 -0.20492 0.00000 0.00000 0.05240
91 10 H 1S 0.45256 -0.22543 0.00000 0.00000 -0.30355
92 2S 1.40901 0.18524 0.00000 0.00000 -0.13507
93 3PX 0.00000 0.00000 -0.24412 0.12506 0.00000
94 3PY 0.15699 -0.02308 0.00000 0.00000 -0.41835
95 3PZ -0.21778 0.02938 0.00000 0.00000 -0.16975
96 11 H 1S -0.45256 -0.22543 0.00000 0.00000 -0.30355
97 2S -1.40901 0.18524 0.00000 0.00000 -0.13507
98 3PX 0.00000 0.00000 -0.24412 -0.12506 0.00000
99 3PY 0.15699 0.02308 0.00000 0.00000 0.41835
100 3PZ 0.21778 0.02938 0.00000 0.00000 -0.16975
66 67 68 69 70
(A2)--V (A1)--V (B2)--V (B1)--V (B1)--V
Eigenvalues -- 1.75167 1.80086 1.81051 1.85090 1.88072
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3 3S 0.00000 3.55317 0.00000 0.00000 0.00000
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5 4PY 0.00000 0.00000 -0.36350 0.00000 0.00000
6 4PZ 0.00000 -0.11388 0.00000 0.00000 0.00000
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9 5PZ 0.00000 -1.45035 0.00000 0.00000 0.00000
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12 6D-1 0.00000 0.00000 -0.25115 0.00000 0.00000
13 6D+2 0.00000 -0.16044 0.00000 0.00000 0.00000
14 6D-2 0.14438 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.01695 -0.00444 0.00000 0.00000
16 2S 0.00000 -0.30191 -0.24518 0.00000 0.00000
17 3S 0.00000 -1.80427 1.56470 0.00000 0.00000
18 4PX -0.06786 0.00000 0.00000 -0.22154 -0.06567
19 4PY 0.00000 0.19279 0.10761 0.00000 0.00000
20 4PZ 0.00000 0.13638 -0.11820 0.00000 0.00000
21 5PX -0.46382 0.00000 0.00000 -0.34270 -0.54933
22 5PY 0.00000 1.07180 -0.79061 0.00000 0.00000
23 5PZ 0.00000 -0.68162 0.86411 0.00000 0.00000
24 6D 0 0.00000 0.27458 -0.10530 0.00000 0.00000
25 6D+1 0.31831 0.00000 0.00000 0.07149 0.39253
26 6D-1 0.00000 0.12876 -0.25534 0.00000 0.00000
27 6D+2 0.00000 0.08392 -0.14176 0.00000 0.00000
28 6D-2 0.03402 0.00000 0.00000 -0.13212 0.20534
29 3 C 1S 0.00000 0.01695 0.00444 0.00000 0.00000
30 2S 0.00000 -0.30191 0.24518 0.00000 0.00000
31 3S 0.00000 -1.80427 -1.56470 0.00000 0.00000
32 4PX 0.06786 0.00000 0.00000 -0.22154 -0.06567
33 4PY 0.00000 -0.19279 0.10761 0.00000 0.00000
34 4PZ 0.00000 0.13638 0.11820 0.00000 0.00000
35 5PX 0.46382 0.00000 0.00000 -0.34270 -0.54933
36 5PY 0.00000 -1.07180 -0.79061 0.00000 0.00000
37 5PZ 0.00000 -0.68162 -0.86411 0.00000 0.00000
38 6D 0 0.00000 0.27458 0.10530 0.00000 0.00000
39 6D+1 -0.31831 0.00000 0.00000 0.07149 0.39253
40 6D-1 0.00000 -0.12876 -0.25534 0.00000 0.00000
41 6D+2 0.00000 0.08392 0.14176 0.00000 0.00000
42 6D-2 0.03402 0.00000 0.00000 0.13212 -0.20534
43 4 C 1S 0.00000 -0.01831 -0.00168 0.00000 0.00000
44 2S 0.00000 -0.23071 0.50745 0.00000 0.00000
45 3S 0.00000 0.21253 -0.54072 0.00000 0.00000
46 4PX 0.15895 0.00000 0.00000 -0.00499 0.19493
47 4PY 0.00000 0.03542 -0.11666 0.00000 0.00000
48 4PZ 0.00000 -0.02282 0.19440 0.00000 0.00000
49 5PX 0.82881 0.00000 0.00000 0.11592 0.26137
50 5PY 0.00000 -0.25683 0.34624 0.00000 0.00000
51 5PZ 0.00000 0.64718 -1.13677 0.00000 0.00000
52 6D 0 0.00000 0.17112 -0.19225 0.00000 0.00000
53 6D+1 0.16579 0.00000 0.00000 0.31305 0.26795
54 6D-1 0.00000 0.35149 0.00148 0.00000 0.00000
55 6D+2 0.00000 -0.09625 -0.08978 0.00000 0.00000
56 6D-2 -0.36207 0.00000 0.00000 0.07051 0.29355
57 5 C 1S 0.00000 -0.01831 0.00168 0.00000 0.00000
58 2S 0.00000 -0.23071 -0.50745 0.00000 0.00000
59 3S 0.00000 0.21253 0.54072 0.00000 0.00000
60 4PX -0.15895 0.00000 0.00000 -0.00499 0.19493
61 4PY 0.00000 -0.03542 -0.11666 0.00000 0.00000
62 4PZ 0.00000 -0.02282 -0.19440 0.00000 0.00000
63 5PX -0.82881 0.00000 0.00000 0.11592 0.26137
64 5PY 0.00000 0.25683 0.34624 0.00000 0.00000
65 5PZ 0.00000 0.64718 1.13677 0.00000 0.00000
66 6D 0 0.00000 0.17112 0.19225 0.00000 0.00000
67 6D+1 -0.16579 0.00000 0.00000 0.31305 0.26795
68 6D-1 0.00000 -0.35149 0.00148 0.00000 0.00000
69 6D+2 0.00000 -0.09625 0.08978 0.00000 0.00000
70 6D-2 -0.36207 0.00000 0.00000 -0.07051 -0.29355
71 6 H 1S 0.00000 -0.09762 0.00000 -0.18594 0.54072
72 2S 0.00000 0.10660 0.00000 0.18047 0.26302
73 3PX 0.00000 0.05670 0.00000 -0.02607 -0.36932
74 3PY 0.08286 0.00000 -0.00476 0.00000 0.00000
75 3PZ 0.00000 0.19772 0.00000 -0.22576 -0.24290
76 7 H 1S 0.00000 -0.09762 0.00000 0.18594 -0.54072
77 2S 0.00000 0.10660 0.00000 -0.18047 -0.26302
78 3PX 0.00000 -0.05670 0.00000 -0.02607 -0.36932
79 3PY -0.08286 0.00000 -0.00476 0.00000 0.00000
80 3PZ 0.00000 0.19772 0.00000 0.22576 0.24290
81 8 H 1S 0.00000 0.08701 -0.07291 0.00000 0.00000
82 2S 0.00000 -0.20184 0.09119 0.00000 0.00000
83 3PX 0.31301 0.00000 0.00000 0.62591 -0.02404
84 3PY 0.00000 -0.11538 0.16919 0.00000 0.00000
85 3PZ 0.00000 0.34141 -0.45718 0.00000 0.00000
86 9 H 1S 0.00000 0.08701 0.07291 0.00000 0.00000
87 2S 0.00000 -0.20184 -0.09119 0.00000 0.00000
88 3PX -0.31301 0.00000 0.00000 0.62591 -0.02404
89 3PY 0.00000 0.11538 0.16919 0.00000 0.00000
90 3PZ 0.00000 0.34141 0.45718 0.00000 0.00000
91 10 H 1S 0.00000 0.30770 -0.17081 0.00000 0.00000
92 2S 0.00000 0.10438 -0.29739 0.00000 0.00000
93 3PX -0.46696 0.00000 0.00000 0.21438 -0.26837
94 3PY 0.00000 -0.08741 0.21606 0.00000 0.00000
95 3PZ 0.00000 -0.20781 0.11292 0.00000 0.00000
96 11 H 1S 0.00000 0.30770 0.17081 0.00000 0.00000
97 2S 0.00000 0.10438 0.29739 0.00000 0.00000
98 3PX 0.46696 0.00000 0.00000 0.21438 -0.26837
99 3PY 0.00000 0.08741 0.21606 0.00000 0.00000
100 3PZ 0.00000 -0.20781 -0.11292 0.00000 0.00000
71 72 73 74 75
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 1.92402 1.94736 1.95918 2.00112 2.02861
1 1 C 1S -0.13236 0.00000 -0.06253 0.00000 -0.06493
2 2S -0.98721 0.00000 -0.04219 0.00000 0.12458
3 3S 6.03022 0.00000 4.11256 0.00000 1.77720
4 4PX 0.00000 0.00000 0.00000 -0.13079 0.00000
5 4PY 0.00000 0.44484 0.00000 0.00000 0.00000
6 4PZ -0.24939 0.00000 -0.36875 0.00000 -0.24529
7 5PX 0.00000 0.00000 0.00000 0.80571 0.00000
8 5PY 0.00000 -0.27457 0.00000 0.00000 0.00000
9 5PZ -2.64709 0.00000 -0.24244 0.00000 -1.24944
10 6D 0 0.52044 0.00000 -0.14457 0.00000 -0.05445
11 6D+1 0.00000 0.00000 0.00000 0.43690 0.00000
12 6D-1 0.00000 0.09320 0.00000 0.00000 0.00000
13 6D+2 0.05075 0.00000 0.21976 0.00000 -0.74342
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06903 0.02159 0.02261 0.00000 0.01935
16 2S 0.42580 0.37347 0.39958 0.00000 0.08586
17 3S -3.68845 0.12903 -1.52696 0.00000 -0.29287
18 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
19 4PY 0.08410 -0.16398 -0.12618 0.00000 0.29802
20 4PZ -0.02944 -0.12015 0.00160 0.00000 -0.55528
21 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
22 5PY 2.01700 1.45462 1.88358 0.00000 0.17550
23 5PZ 0.14630 0.12996 -1.11740 0.00000 -0.65365
24 6D 0 -0.18081 -0.33391 -0.04204 0.00000 0.11419
25 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
26 6D-1 0.22151 0.27665 0.30614 0.00000 0.28620
27 6D+2 0.32504 0.02680 0.14938 0.00000 0.27755
28 6D-2 0.00000 0.00000 0.00000 0.10641 0.00000
29 3 C 1S 0.06903 -0.02159 0.02261 0.00000 0.01935
30 2S 0.42580 -0.37347 0.39958 0.00000 0.08586
31 3S -3.68845 -0.12903 -1.52696 0.00000 -0.29287
32 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
33 4PY -0.08410 -0.16398 0.12618 0.00000 -0.29802
34 4PZ -0.02944 0.12015 0.00160 0.00000 -0.55528
35 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
36 5PY -2.01700 1.45462 -1.88358 0.00000 -0.17550
37 5PZ 0.14630 -0.12996 -1.11740 0.00000 -0.65365
38 6D 0 -0.18081 0.33391 -0.04204 0.00000 0.11419
39 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
40 6D-1 -0.22151 0.27665 -0.30614 0.00000 -0.28620
41 6D+2 0.32504 -0.02680 0.14938 0.00000 0.27755
42 6D-2 0.00000 0.00000 0.00000 -0.10641 0.00000
43 4 C 1S 0.01619 0.00818 -0.00657 0.00000 0.02375
44 2S 0.60033 -0.06245 -0.27720 0.00000 -0.01320
45 3S 0.84337 1.25572 -0.40469 0.00000 -0.75911
46 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
47 4PY -0.00030 0.20696 0.08915 0.00000 -0.24732
48 4PZ 0.30971 0.16969 -0.05722 0.00000 -0.15064
49 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
50 5PY 0.03567 -1.10580 -1.21370 0.00000 0.02726
51 5PZ 0.27377 -0.91537 0.54723 0.00000 -0.65770
52 6D 0 -0.06365 0.01208 0.14603 0.00000 -0.08947
53 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
54 6D-1 0.14234 -0.24919 0.00910 0.00000 -0.27779
55 6D+2 0.30973 0.13366 -0.00390 0.00000 0.14233
56 6D-2 0.00000 0.00000 0.00000 -0.27686 0.00000
57 5 C 1S 0.01619 -0.00818 -0.00657 0.00000 0.02375
58 2S 0.60033 0.06245 -0.27720 0.00000 -0.01320
59 3S 0.84337 -1.25572 -0.40469 0.00000 -0.75911
60 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
61 4PY 0.00030 0.20696 -0.08915 0.00000 0.24732
62 4PZ 0.30971 -0.16969 -0.05722 0.00000 -0.15064
63 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
64 5PY -0.03567 -1.10580 1.21370 0.00000 -0.02726
65 5PZ 0.27377 0.91537 0.54723 0.00000 -0.65770
66 6D 0 -0.06365 -0.01208 0.14603 0.00000 -0.08947
67 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
68 6D-1 -0.14234 -0.24919 -0.00910 0.00000 0.27779
69 6D+2 0.30973 -0.13366 -0.00390 0.00000 0.14233
70 6D-2 0.00000 0.00000 0.00000 0.27686 0.00000
71 6 H 1S -0.36863 0.00000 -0.48232 0.43739 0.19435
72 2S 0.18840 0.00000 0.01132 0.01686 0.11262
73 3PX 0.15263 0.00000 -0.03829 -0.24385 -0.03615
74 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
75 3PZ 0.17112 0.00000 -0.22788 0.10093 0.28121
76 7 H 1S -0.36863 0.00000 -0.48232 -0.43739 0.19435
77 2S 0.18840 0.00000 0.01132 -0.01686 0.11262
78 3PX -0.15263 0.00000 0.03829 -0.24385 0.03615
79 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
80 3PZ 0.17112 0.00000 -0.22788 -0.10093 0.28121
81 8 H 1S -0.02192 -0.51580 -0.18275 0.00000 0.09158
82 2S -0.39742 -0.35838 -0.37279 0.00000 0.04625
83 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
84 3PY -0.03655 -0.19582 -0.20558 0.00000 0.07023
85 3PZ -0.22471 -0.10579 0.29075 0.00000 0.13568
86 9 H 1S -0.02192 0.51580 -0.18275 0.00000 0.09158
87 2S -0.39742 0.35838 -0.37279 0.00000 0.04625
88 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
89 3PY 0.03655 -0.19582 0.20558 0.00000 -0.07023
90 3PZ -0.22471 0.10579 0.29075 0.00000 0.13568
91 10 H 1S 0.11824 -0.29402 0.28056 0.00000 -0.11825
92 2S -0.07762 -0.03356 0.37839 0.00000 -0.13646
93 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
94 3PY 0.13223 0.21672 0.32791 0.00000 0.03905
95 3PZ -0.04584 0.32533 0.28620 0.00000 0.26682
96 11 H 1S 0.11824 0.29402 0.28056 0.00000 -0.11825
97 2S -0.07762 0.03356 0.37839 0.00000 -0.13646
98 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
99 3PY -0.13223 0.21672 -0.32791 0.00000 -0.03905
100 3PZ -0.04584 -0.32533 0.28620 0.00000 0.26682
76 77 78 79 80
(B2)--V (A2)--V (B1)--V (B2)--V (A2)--V
Eigenvalues -- 2.03530 2.04709 2.05004 2.09862 2.09994
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 -0.00557 0.00000 0.00000
5 4PY 0.10231 0.00000 0.00000 -0.29616 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.50150 0.00000 0.00000
8 5PY -0.09262 0.00000 0.00000 -1.89383 0.00000
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 -0.32461 0.00000 0.00000
12 6D-1 -0.33705 0.00000 0.00000 -0.00175 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.13499 0.00000 0.00000 0.53927
15 2 C 1S -0.00342 0.00000 0.00000 -0.02467 0.00000
16 2S -0.73489 0.00000 0.00000 -0.25300 0.00000
17 3S -0.24286 0.00000 0.00000 -0.01055 0.00000
18 4PX 0.00000 -0.20330 0.03106 0.00000 -0.19941
19 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
20 4PZ -0.00209 0.00000 0.00000 0.23312 0.00000
21 5PX 0.00000 -0.09372 -0.30214 0.00000 -0.10009
22 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
23 5PZ 0.63705 0.00000 0.00000 1.31702 0.00000
24 6D 0 -0.21846 0.00000 0.00000 -0.11137 0.00000
25 6D+1 0.00000 -0.14972 -0.68442 0.00000 0.28124
26 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
27 6D+2 -0.20357 0.00000 0.00000 -0.36641 0.00000
28 6D-2 0.00000 -0.43479 0.19556 0.00000 0.14948
29 3 C 1S 0.00342 0.00000 0.00000 0.02467 0.00000
30 2S 0.73489 0.00000 0.00000 0.25300 0.00000
31 3S 0.24286 0.00000 0.00000 0.01055 0.00000
32 4PX 0.00000 0.20330 0.03106 0.00000 0.19941
33 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
34 4PZ 0.00209 0.00000 0.00000 -0.23312 0.00000
35 5PX 0.00000 0.09372 -0.30214 0.00000 0.10009
36 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
37 5PZ -0.63705 0.00000 0.00000 -1.31702 0.00000
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39 6D+1 0.00000 0.14972 -0.68442 0.00000 -0.28124
40 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
41 6D+2 0.20357 0.00000 0.00000 0.36641 0.00000
42 6D-2 0.00000 -0.43479 -0.19556 0.00000 0.14948
43 4 C 1S 0.01100 0.00000 0.00000 -0.04380 0.00000
44 2S -0.04146 0.00000 0.00000 -0.08604 0.00000
45 3S -1.49155 0.00000 0.00000 2.62436 0.00000
46 4PX 0.00000 -0.12766 -0.08981 0.00000 0.00316
47 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
48 4PZ 0.22777 0.00000 0.00000 0.08496 0.00000
49 5PX 0.00000 -0.08237 -0.05852 0.00000 -0.04485
50 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
51 5PZ 0.67079 0.00000 0.00000 1.42162 0.00000
52 6D 0 0.27672 0.00000 0.00000 -0.02348 0.00000
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54 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
55 6D+2 0.12144 0.00000 0.00000 -0.34937 0.00000
56 6D-2 0.00000 -0.04175 -0.07720 0.00000 0.77593
57 5 C 1S -0.01100 0.00000 0.00000 0.04380 0.00000
58 2S 0.04146 0.00000 0.00000 0.08604 0.00000
59 3S 1.49155 0.00000 0.00000 -2.62436 0.00000
60 4PX 0.00000 0.12766 -0.08981 0.00000 -0.00316
61 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
62 4PZ -0.22777 0.00000 0.00000 -0.08496 0.00000
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64 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
65 5PZ -0.67079 0.00000 0.00000 -1.42162 0.00000
66 6D 0 -0.27672 0.00000 0.00000 0.02348 0.00000
67 6D+1 0.00000 -0.31265 -0.45812 0.00000 -0.28561
68 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
69 6D+2 -0.12144 0.00000 0.00000 0.34937 0.00000
70 6D-2 0.00000 -0.04175 0.07720 0.00000 0.77593
71 6 H 1S 0.00000 0.00000 0.23063 0.00000 0.00000
72 2S 0.00000 0.00000 0.50017 0.00000 0.00000
73 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
74 3PY -0.20326 0.06460 0.00000 0.69013 0.40842
75 3PZ 0.00000 0.00000 -0.34356 0.00000 0.00000
76 7 H 1S 0.00000 0.00000 -0.23063 0.00000 0.00000
77 2S 0.00000 0.00000 -0.50017 0.00000 0.00000
78 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
79 3PY -0.20326 -0.06460 0.00000 0.69013 -0.40842
80 3PZ 0.00000 0.00000 0.34356 0.00000 0.00000
81 8 H 1S 0.07303 0.00000 0.00000 -0.27653 0.00000
82 2S 0.35911 0.00000 0.00000 -0.06502 0.00000
83 3PX 0.00000 0.63517 0.11303 0.00000 -0.04846
84 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
85 3PZ -0.20094 0.00000 0.00000 0.13627 0.00000
86 9 H 1S -0.07303 0.00000 0.00000 0.27653 0.00000
87 2S -0.35911 0.00000 0.00000 0.06502 0.00000
88 3PX 0.00000 -0.63517 0.11303 0.00000 0.04846
89 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
90 3PZ 0.20094 0.00000 0.00000 -0.13627 0.00000
91 10 H 1S -0.03445 0.00000 0.00000 0.04794 0.00000
92 2S -0.05430 0.00000 0.00000 0.41493 0.00000
93 3PX 0.00000 0.40779 -0.19184 0.00000 -0.14995
94 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
95 3PZ -0.10491 0.00000 0.00000 -0.12535 0.00000
96 11 H 1S 0.03445 0.00000 0.00000 -0.04794 0.00000
97 2S 0.05430 0.00000 0.00000 -0.41493 0.00000
98 3PX 0.00000 -0.40779 -0.19184 0.00000 0.14995
99 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
100 3PZ 0.10491 0.00000 0.00000 0.12535 0.00000
81 82 83 84 85
(B2)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.13189 2.18319 2.19848 2.30227 2.30252
1 1 C 1S 0.00000 0.00000 -0.04291 0.00000 0.05803
2 2S 0.00000 0.00000 -0.80097 0.00000 0.64032
3 3S 0.00000 0.00000 2.17988 0.00000 -4.38137
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.21990 -0.40852 0.00000 0.15393 0.00000
6 4PZ 0.00000 0.00000 0.22439 0.00000 0.18467
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8 5PY -2.69472 -0.73755 0.00000 -0.49470 0.00000
9 5PZ 0.00000 0.00000 -0.33950 0.00000 1.91353
10 6D 0 0.00000 0.00000 0.27887 0.00000 -0.12606
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.62897 0.91732 0.00000 0.21406 0.00000
13 6D+2 0.00000 0.00000 0.14875 0.00000 -0.40231
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00224 -0.08252 -0.01344 0.04767 -0.07447
16 2S 0.39612 -0.36112 0.44196 0.41301 -0.95305
17 3S -0.95134 2.10437 1.05771 -3.54382 4.71258
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.23728 -0.23027 -0.22767 0.20939 -0.17888
20 4PZ 0.23320 0.03273 -0.50300 0.50605 -0.13725
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.25424 -1.17464 0.19800 1.10359 -2.35506
23 5PZ 2.78592 -0.34831 -1.20635 1.89946 -0.86705
24 6D 0 0.12280 0.41309 0.34937 -0.36484 0.10241
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.17333 -0.02811 -0.04277 -0.21866 0.36319
27 6D+2 0.00124 -0.50564 -0.23722 0.30274 -0.34702
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00224 0.08252 -0.01344 -0.04767 -0.07447
30 2S -0.39612 0.36112 0.44196 -0.41301 -0.95305
31 3S 0.95134 -2.10437 1.05771 3.54382 4.71258
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.23728 -0.23027 0.22767 0.20939 0.17888
34 4PZ -0.23320 -0.03273 -0.50300 -0.50605 -0.13725
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.25424 -1.17464 -0.19800 1.10359 2.35506
37 5PZ -2.78592 0.34831 -1.20635 -1.89946 -0.86705
38 6D 0 -0.12280 -0.41309 0.34937 0.36484 0.10241
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.17333 -0.02811 0.04277 -0.21866 -0.36319
41 6D+2 -0.00124 0.50564 -0.23722 -0.30274 -0.34702
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02941 -0.05056 0.05360 -0.07402 0.03376
44 2S -0.11204 -0.65591 0.14210 -0.33741 0.47232
45 3S 0.14605 1.11038 -1.97588 5.08044 -2.61943
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.39902 -0.31285 -0.15118 -0.28753 -0.08865
48 4PZ -0.00815 -0.30129 -0.36798 0.56051 -0.35683
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 2.43503 -1.36001 -0.41448 -0.52106 0.21948
51 5PZ 1.82017 -0.11035 -0.94601 2.47481 -1.54175
52 6D 0 0.24513 -0.09816 -0.70281 0.31877 -0.14191
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.01475 -0.22733 -0.31686 0.02965 0.19181
55 6D+2 0.56894 -0.36012 0.20407 -0.55077 0.21110
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.02941 0.05056 0.05360 0.07402 0.03376
58 2S 0.11204 0.65591 0.14210 0.33741 0.47232
59 3S -0.14605 -1.11038 -1.97588 -5.08044 -2.61943
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.39902 -0.31285 0.15118 -0.28753 0.08865
62 4PZ 0.00815 0.30129 -0.36798 -0.56051 -0.35683
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 2.43503 -1.36001 0.41448 -0.52106 -0.21948
65 5PZ -1.82017 0.11035 -0.94601 -2.47481 -1.54175
66 6D 0 -0.24513 0.09816 -0.70281 -0.31877 -0.14191
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.01475 -0.22733 0.31686 0.02965 -0.19181
69 6D+2 -0.56894 0.36012 0.20407 0.55077 0.21110
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
72 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
73 3PX 0.00000 0.00000 -0.06398 0.00000 -0.20569
74 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
75 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
76 7 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
77 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
78 3PX 0.00000 0.00000 0.06398 0.00000 0.20569
79 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
80 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
81 8 H 1S -0.00866 -0.06425 -0.09532 0.02576 -0.06554
82 2S -0.19598 0.46326 0.03854 -0.45729 0.77684
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.17532 -0.04554 -0.10978 0.31310 -0.25416
85 3PZ -0.46965 -0.15044 0.33363 -0.06900 -0.24641
86 9 H 1S 0.00866 0.06425 -0.09532 -0.02576 -0.06554
87 2S 0.19598 -0.46326 0.03854 0.45729 0.77684
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.17532 -0.04554 0.10978 0.31310 0.25416
90 3PZ 0.46965 0.15044 0.33363 0.06900 -0.24641
91 10 H 1S 0.06375 -0.08622 0.16332 -0.05603 0.02624
92 2S 0.00836 0.30052 -0.19205 0.65348 -0.47704
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.15905 0.02561 -0.10828 -0.29711 0.36069
95 3PZ -0.20539 0.16856 -0.16235 0.22067 -0.07570
96 11 H 1S -0.06375 0.08622 0.16332 0.05603 0.02624
97 2S -0.00836 -0.30052 -0.19205 -0.65348 -0.47704
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY -0.15905 0.02561 0.10828 -0.29711 -0.36069
100 3PZ 0.20539 -0.16856 -0.16235 -0.22067 -0.07570
86 87 88 89 90
(B1)--V (A1)--V (A2)--V (B2)--V (A2)--V
Eigenvalues -- 2.37640 2.42452 2.46676 2.50439 2.55543
1 1 C 1S 0.00000 -0.03625 0.00000 0.00000 0.00000
2 2S 0.00000 0.17604 0.00000 0.00000 0.00000
3 3S 0.00000 1.46229 0.00000 0.00000 0.00000
4 4PX 0.63317 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00033 0.00000
6 4PZ 0.00000 0.10195 0.00000 0.00000 0.00000
7 5PX 0.49591 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.11994 0.00000
9 5PZ 0.00000 0.37368 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.58402 0.00000 0.00000 0.00000
11 6D+1 -0.24521 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.74552 0.00000
13 6D+2 0.00000 -0.62469 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 -0.49780 0.00000 1.04546
15 2 C 1S 0.00000 0.03270 0.00000 -0.02486 0.00000
16 2S 0.00000 0.12792 0.00000 -0.10765 0.00000
17 3S 0.00000 -0.95514 0.00000 0.92969 0.00000
18 4PX -0.07852 0.00000 -0.06855 0.00000 -0.10400
19 4PY 0.00000 0.27937 0.00000 0.35533 0.00000
20 4PZ 0.00000 0.13060 0.00000 -0.31324 0.00000
21 5PX -0.02623 0.00000 -0.07973 0.00000 0.03335
22 5PY 0.00000 0.31010 0.00000 0.16599 0.00000
23 5PZ 0.00000 -0.02868 0.00000 -0.55644 0.00000
24 6D 0 0.00000 -0.46516 0.00000 0.62654 0.00000
25 6D+1 0.14473 0.00000 0.62937 0.00000 -0.37514
26 6D-1 0.00000 0.06252 0.00000 0.18023 0.00000
27 6D+2 0.00000 0.17938 0.00000 0.03158 0.00000
28 6D-2 0.66123 0.00000 0.30797 0.00000 0.51364
29 3 C 1S 0.00000 0.03270 0.00000 0.02486 0.00000
30 2S 0.00000 0.12792 0.00000 0.10765 0.00000
31 3S 0.00000 -0.95514 0.00000 -0.92969 0.00000
32 4PX -0.07852 0.00000 0.06855 0.00000 0.10400
33 4PY 0.00000 -0.27937 0.00000 0.35533 0.00000
34 4PZ 0.00000 0.13060 0.00000 0.31324 0.00000
35 5PX -0.02623 0.00000 0.07973 0.00000 -0.03335
36 5PY 0.00000 -0.31010 0.00000 0.16599 0.00000
37 5PZ 0.00000 -0.02868 0.00000 0.55644 0.00000
38 6D 0 0.00000 -0.46516 0.00000 -0.62654 0.00000
39 6D+1 0.14473 0.00000 -0.62937 0.00000 0.37514
40 6D-1 0.00000 -0.06252 0.00000 0.18023 0.00000
41 6D+2 0.00000 0.17938 0.00000 -0.03158 0.00000
42 6D-2 -0.66123 0.00000 0.30797 0.00000 0.51364
43 4 C 1S 0.00000 -0.00541 0.00000 0.00324 0.00000
44 2S 0.00000 0.15045 0.00000 -0.74306 0.00000
45 3S 0.00000 0.50452 0.00000 -0.59939 0.00000
46 4PX 0.02952 0.00000 0.12792 0.00000 0.02784
47 4PY 0.00000 0.27079 0.00000 -0.16370 0.00000
48 4PZ 0.00000 0.15239 0.00000 -0.01157 0.00000
49 5PX -0.01083 0.00000 0.12280 0.00000 -0.05703
50 5PY 0.00000 -0.04168 0.00000 -0.63490 0.00000
51 5PZ 0.00000 0.29304 0.00000 -0.13457 0.00000
52 6D 0 0.00000 -0.00861 0.00000 0.06219 0.00000
53 6D+1 0.32672 0.00000 0.83406 0.00000 0.13095
54 6D-1 0.00000 0.06940 0.00000 -0.30154 0.00000
55 6D+2 0.00000 -0.19009 0.00000 0.39327 0.00000
56 6D-2 -0.11807 0.00000 -0.16072 0.00000 -0.57981
57 5 C 1S 0.00000 -0.00541 0.00000 -0.00324 0.00000
58 2S 0.00000 0.15045 0.00000 0.74306 0.00000
59 3S 0.00000 0.50452 0.00000 0.59939 0.00000
60 4PX 0.02952 0.00000 -0.12792 0.00000 -0.02784
61 4PY 0.00000 -0.27079 0.00000 -0.16370 0.00000
62 4PZ 0.00000 0.15239 0.00000 0.01157 0.00000
63 5PX -0.01083 0.00000 -0.12280 0.00000 0.05703
64 5PY 0.00000 0.04168 0.00000 -0.63490 0.00000
65 5PZ 0.00000 0.29304 0.00000 0.13457 0.00000
66 6D 0 0.00000 -0.00861 0.00000 -0.06219 0.00000
67 6D+1 0.32672 0.00000 -0.83406 0.00000 -0.13095
68 6D-1 0.00000 -0.06940 0.00000 -0.30154 0.00000
69 6D+2 0.00000 -0.19009 0.00000 -0.39327 0.00000
70 6D-2 0.11807 0.00000 -0.16072 0.00000 -0.57981
71 6 H 1S 0.16490 -0.15494 0.00000 0.00000 0.00000
72 2S 0.43327 -0.27998 0.00000 0.00000 0.00000
73 3PX 0.29638 -0.58169 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 -0.22104 0.31077 0.48373
75 3PZ -0.46431 -0.44988 0.00000 0.00000 0.00000
76 7 H 1S -0.16490 -0.15494 0.00000 0.00000 0.00000
77 2S -0.43327 -0.27998 0.00000 0.00000 0.00000
78 3PX 0.29638 0.58169 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.22104 0.31077 -0.48373
80 3PZ 0.46431 -0.44988 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 -0.07986 0.00000 -0.11882 0.00000
82 2S 0.00000 -0.04454 0.00000 -0.18439 0.00000
83 3PX -0.46787 0.00000 -0.28408 0.00000 -0.23396
84 3PY 0.00000 0.15745 0.00000 0.25030 0.00000
85 3PZ 0.00000 0.18495 0.00000 -0.01548 0.00000
86 9 H 1S 0.00000 -0.07986 0.00000 0.11882 0.00000
87 2S 0.00000 -0.04454 0.00000 0.18439 0.00000
88 3PX -0.46787 0.00000 0.28408 0.00000 0.23396
89 3PY 0.00000 -0.15745 0.00000 0.25030 0.00000
90 3PZ 0.00000 0.18495 0.00000 0.01548 0.00000
91 10 H 1S 0.00000 -0.06912 0.00000 0.24973 0.00000
92 2S 0.00000 0.02839 0.00000 0.34286 0.00000
93 3PX 0.24505 0.00000 0.45709 0.00000 0.30364
94 3PY 0.00000 -0.04341 0.00000 -0.13936 0.00000
95 3PZ 0.00000 -0.21795 0.00000 0.51498 0.00000
96 11 H 1S 0.00000 -0.06912 0.00000 -0.24973 0.00000
97 2S 0.00000 0.02839 0.00000 -0.34286 0.00000
98 3PX 0.24505 0.00000 -0.45709 0.00000 -0.30364
99 3PY 0.00000 0.04341 0.00000 -0.13936 0.00000
100 3PZ 0.00000 -0.21795 0.00000 -0.51498 0.00000
91 92 93 94 95
(A1)--V (A1)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 2.61321 2.76123 2.77277 2.80350 2.89013
1 1 C 1S -0.07271 -0.00255 0.00000 0.02691 0.00486
2 2S -0.03151 0.31781 0.00000 0.07533 1.28674
3 3S 3.80664 0.02556 0.00000 -1.95358 -0.40355
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.44550 0.00000 0.00000
6 4PZ 0.50760 0.86481 0.00000 0.23193 0.33477
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.03604 0.00000 0.00000
9 5PZ -1.02277 0.79883 0.00000 1.10136 0.64983
10 6D 0 -0.45817 -0.06894 0.00000 0.52705 0.23864
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.58070 0.00000 0.00000
13 6D+2 0.26069 0.78564 0.00000 0.06083 0.77764
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.05775 -0.03426 0.00486 -0.04067 -0.00102
16 2S 0.04333 -0.03031 -0.49335 -0.51081 0.37907
17 3S -3.10505 1.62039 -2.69022 1.97192 0.24773
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.47451 0.31325 -0.02155 -0.11564 -0.08741
20 4PZ -0.09281 0.34181 0.27212 0.09408 -0.09868
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 1.22076 -0.10531 1.02825 -1.08539 -0.10507
23 5PZ 0.22859 -0.18037 0.88212 -0.25187 0.36312
24 6D 0 -0.44772 -0.07731 0.14789 0.26932 0.45657
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.29843 -0.45252 0.43472 -0.24008 0.63157
27 6D+2 0.17107 -0.39388 0.34084 -0.00643 0.08112
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.05775 -0.03426 -0.00486 -0.04067 -0.00102
30 2S 0.04333 -0.03031 0.49335 -0.51081 0.37907
31 3S -3.10505 1.62039 2.69022 1.97192 0.24773
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.47451 -0.31325 -0.02155 0.11564 0.08741
34 4PZ -0.09281 0.34181 -0.27212 0.09408 -0.09868
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.22076 0.10531 1.02825 1.08539 0.10507
37 5PZ 0.22859 -0.18037 -0.88212 -0.25187 0.36312
38 6D 0 -0.44772 -0.07731 -0.14789 0.26932 0.45657
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.29843 0.45252 0.43472 0.24008 -0.63157
41 6D+2 0.17107 -0.39388 -0.34084 -0.00643 0.08112
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00407 0.02456 -0.10909 0.02470 -0.03023
44 2S -0.01257 0.64580 -0.68927 -0.28356 -0.69017
45 3S 1.15017 -0.74748 5.59847 -1.65790 0.48123
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.18455 -0.10839 0.05222 -0.57693 -0.01307
48 4PZ 0.39895 0.02523 -0.29636 0.58850 -0.31550
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.19392 -0.07779 -1.63719 -0.15810 0.09286
51 5PZ 0.78239 -0.37736 1.94934 -0.20867 0.16619
52 6D 0 -0.04858 0.44370 0.53719 -0.15850 -0.38416
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.10328 -0.09423 0.48957 0.47469 -0.02732
55 6D+2 -0.12801 0.33131 -0.40876 0.30641 -0.20177
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.00407 0.02456 0.10909 0.02470 -0.03023
58 2S -0.01257 0.64580 0.68927 -0.28356 -0.69017
59 3S 1.15017 -0.74748 -5.59847 -1.65790 0.48123
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.18455 0.10839 0.05222 0.57693 0.01307
62 4PZ 0.39895 0.02523 0.29636 0.58850 -0.31550
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.19392 0.07779 -1.63719 0.15810 -0.09286
65 5PZ 0.78239 -0.37736 -1.94934 -0.20867 0.16619
66 6D 0 -0.04858 0.44370 -0.53719 -0.15850 -0.38416
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.10328 0.09423 0.48957 -0.47469 0.02732
69 6D+2 -0.12801 0.33131 0.40876 0.30641 -0.20177
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
72 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
73 3PX -0.28930 -0.51469 0.00000 -0.25391 -0.57976
74 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
75 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
76 7 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
77 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
78 3PX 0.28930 0.51469 0.00000 0.25391 0.57976
79 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
80 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
81 8 H 1S 0.41799 -0.45830 0.20698 0.24881 -0.15491
82 2S -0.01691 -0.22573 -0.15991 0.29028 -0.07692
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.71420 0.37729 -0.18920 -0.16702 0.29829
85 3PZ 0.05884 0.37661 -0.48893 -0.09122 -0.42526
86 9 H 1S 0.41799 -0.45830 -0.20698 0.24881 -0.15491
87 2S -0.01691 -0.22573 0.15991 0.29028 -0.07692
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.71420 -0.37729 -0.18920 0.16702 -0.29829
90 3PZ 0.05884 0.37661 0.48893 -0.09122 -0.42526
91 10 H 1S 0.16493 -0.19576 -0.17671 0.96332 0.06813
92 2S 0.22665 -0.06617 0.38467 0.34519 0.00132
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.21637 0.40240 0.45531 -0.43403 -0.23349
95 3PZ 0.01922 0.01032 -0.08360 0.90138 -0.04983
96 11 H 1S 0.16493 -0.19576 0.17671 0.96332 0.06813
97 2S 0.22665 -0.06617 -0.38467 0.34519 0.00132
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.21637 -0.40240 0.45531 0.43403 0.23349
100 3PZ 0.01922 0.01032 0.08360 0.90138 -0.04983
96 97 98 99 100
(B1)--V (B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.91337 2.94123 2.97511 3.30619 3.62343
1 1 C 1S 0.00000 0.00000 0.00000 0.01042 0.00000
2 2S 0.00000 0.00000 0.00000 -0.05521 0.00000
3 3S 0.00000 0.00000 0.00000 -0.45177 0.00000
4 4PX 1.20054 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.07407 -0.47036 0.00000 -0.15621
6 4PZ 0.00000 0.00000 0.00000 0.04428 0.00000
7 5PX 1.16982 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.05661 0.37065 0.00000 0.11682
9 5PZ 0.00000 0.00000 0.00000 0.05827 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.86109 0.00000
11 6D+1 1.63711 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.03162 0.46297 0.00000 -0.05249
13 6D+2 0.00000 0.00000 0.00000 -0.33433 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.03315 -0.04865 -0.02775 0.04274
16 2S 0.00000 -0.20007 -0.65497 0.32572 -0.04145
17 3S 0.00000 -1.06070 1.53121 1.44086 -2.07847
18 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.78568 0.07858 0.43560 -0.19939
20 4PZ 0.00000 -0.23140 0.51362 0.10167 -0.17232
21 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.25995 -0.33461 0.13236 0.43534
23 5PZ 0.00000 -0.02993 -0.92433 -0.18263 0.33265
24 6D 0 0.00000 0.23640 -0.25304 -0.72167 0.45733
25 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.38283 -0.76282 0.73370 -0.79987
27 6D+2 0.00000 0.61144 -0.22406 -0.90706 0.71331
28 6D-2 -0.37132 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.03315 0.04865 -0.02775 -0.04274
30 2S 0.00000 0.20007 0.65497 0.32572 0.04145
31 3S 0.00000 1.06070 -1.53121 1.44086 2.07847
32 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 -0.78568 0.07858 -0.43560 -0.19939
34 4PZ 0.00000 0.23140 -0.51362 0.10167 0.17232
35 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 -0.25995 -0.33461 -0.13236 0.43534
37 5PZ 0.00000 0.02993 0.92433 -0.18263 -0.33265
38 6D 0 0.00000 -0.23640 0.25304 -0.72167 -0.45733
39 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.38283 -0.76282 -0.73370 -0.79987
41 6D+2 0.00000 -0.61144 0.22406 -0.90706 -0.71331
42 6D-2 0.37132 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.01994 0.02486 0.03128 -0.05665
44 2S 0.00000 -0.11657 0.04827 -0.10184 0.15217
45 3S 0.00000 -0.57681 -1.40175 -1.08157 3.16897
46 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 -0.38650 0.45510 -0.00527 0.27474
48 4PZ 0.00000 0.38388 0.43343 0.34257 -0.30675
49 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.07247 -0.37452 -0.16055 -0.43073
51 5PZ 0.00000 0.28253 -1.05104 -0.13232 0.57088
52 6D 0 0.00000 -0.31324 0.93369 -0.58127 0.80458
53 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.31214 0.46200 0.59793 -1.56885
55 6D+2 0.00000 0.10325 0.62465 0.04631 -0.19956
56 6D-2 0.03324 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 -0.01994 -0.02486 0.03128 0.05665
58 2S 0.00000 0.11657 -0.04827 -0.10184 -0.15217
59 3S 0.00000 0.57681 1.40175 -1.08157 -3.16897
60 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.38650 0.45510 0.00527 0.27474
62 4PZ 0.00000 -0.38388 -0.43343 0.34257 0.30675
63 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.07247 -0.37452 0.16055 -0.43073
65 5PZ 0.00000 -0.28253 1.05104 -0.13232 -0.57088
66 6D 0 0.00000 0.31324 -0.93369 -0.58127 -0.80458
67 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.31214 0.46200 -0.59793 -1.56885
69 6D+2 0.00000 -0.10325 -0.62465 0.04631 0.19956
70 6D-2 -0.03324 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 1.39222 0.00000 0.00000 0.18619 0.00000
72 2S 0.57521 0.00000 0.00000 0.02703 0.00000
73 3PX 0.88824 0.00000 0.00000 0.24539 0.00000
74 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
75 3PZ -0.62605 0.00000 0.00000 0.14013 0.00000
76 7 H 1S -1.39222 0.00000 0.00000 0.18619 0.00000
77 2S -0.57521 0.00000 0.00000 0.02703 0.00000
78 3PX 0.88824 0.00000 0.00000 -0.24539 0.00000
79 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
80 3PZ 0.62605 0.00000 0.00000 0.14013 0.00000
81 8 H 1S 0.00000 1.07354 0.04952 -1.27303 0.94608
82 2S 0.00000 0.38999 0.09871 -0.24158 0.03377
83 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.90834 -0.16215 0.79782 -0.60962
85 3PZ 0.00000 -0.28982 0.39611 0.29685 -0.05258
86 9 H 1S 0.00000 -1.07354 -0.04952 -1.27303 -0.94608
87 2S 0.00000 -0.38999 -0.09871 -0.24158 -0.03377
88 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.90834 -0.16215 -0.79782 -0.60962
90 3PZ 0.00000 0.28982 -0.39611 0.29685 0.05258
91 10 H 1S 0.00000 0.65846 0.09685 0.77037 -1.50396
92 2S 0.00000 0.25407 -0.10568 0.13601 -0.06889
93 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 -0.36466 0.44927 -0.42614 0.53243
95 3PZ 0.00000 0.47169 0.46856 0.33600 -0.78534
96 11 H 1S 0.00000 -0.65846 -0.09685 0.77037 1.50396
97 2S 0.00000 -0.25407 0.10568 0.13601 0.06889
98 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.36466 0.44927 0.42614 0.53243
100 3PZ 0.00000 -0.47169 -0.46856 0.33600 0.78534
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02945
2 2S -0.05170 0.14547
3 3S -0.05253 0.08271 0.05771
4 4PX 0.00000 0.00000 0.00000 0.18030
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18377
6 4PZ 0.00207 -0.00766 -0.02490 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08192 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08302
9 5PZ -0.00024 0.00218 -0.01248 0.00000 0.00000
10 6D 0 -0.00001 0.00035 0.00020 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00956 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01557
13 6D+2 0.00153 -0.00255 -0.00198 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00597 -0.01215 0.00238 0.00000 -0.02637
16 2S -0.01090 0.02129 -0.00058 0.00000 0.05392
17 3S -0.00991 0.02546 0.00369 0.00000 0.06441
18 4PX 0.00000 0.00000 0.00000 0.02010 0.00000
19 4PY 0.02222 -0.04787 -0.04163 0.00000 -0.08875
20 4PZ -0.02016 0.04267 0.03463 0.00000 0.08867
21 5PX 0.00000 0.00000 0.00000 0.00432 0.00000
22 5PY 0.01100 -0.02598 -0.01814 0.00000 -0.05614
23 5PZ -0.00519 0.01322 0.01073 0.00000 0.03105
24 6D 0 -0.00010 0.00030 -0.00040 0.00000 0.00510
25 6D+1 0.00000 0.00000 0.00000 0.00664 0.00000
26 6D-1 0.00443 -0.00886 -0.00686 0.00000 -0.00937
27 6D+2 0.00215 -0.00404 -0.00232 0.00000 -0.00006
28 6D-2 0.00000 0.00000 0.00000 -0.00498 0.00000
29 3 C 1S 0.00597 -0.01215 0.00238 0.00000 0.02637
30 2S -0.01090 0.02129 -0.00058 0.00000 -0.05392
31 3S -0.00991 0.02546 0.00369 0.00000 -0.06441
32 4PX 0.00000 0.00000 0.00000 0.02010 0.00000
33 4PY -0.02222 0.04787 0.04163 0.00000 -0.08875
34 4PZ -0.02016 0.04267 0.03463 0.00000 -0.08867
35 5PX 0.00000 0.00000 0.00000 0.00432 0.00000
36 5PY -0.01100 0.02598 0.01814 0.00000 -0.05614
37 5PZ -0.00519 0.01322 0.01073 0.00000 -0.03105
38 6D 0 -0.00010 0.00030 -0.00040 0.00000 -0.00510
39 6D+1 0.00000 0.00000 0.00000 0.00664 0.00000
40 6D-1 -0.00443 0.00886 0.00686 0.00000 -0.00937
41 6D+2 0.00215 -0.00404 -0.00232 0.00000 0.00006
42 6D-2 0.00000 0.00000 0.00000 0.00498 0.00000
43 4 C 1S -0.00224 0.00481 0.00332 0.00000 0.00138
44 2S 0.00401 -0.00947 -0.00745 0.00000 -0.00271
45 3S 0.00778 -0.01594 -0.01061 0.00000 -0.02108
46 4PX 0.00000 0.00000 0.00000 -0.01566 0.00000
47 4PY -0.00302 0.00703 0.01261 0.00000 -0.01224
48 4PZ 0.00541 -0.01274 -0.02872 0.00000 -0.01473
49 5PX 0.00000 0.00000 0.00000 -0.01830 0.00000
50 5PY -0.00379 0.00854 0.00809 0.00000 0.00300
51 5PZ 0.00633 -0.01320 -0.01475 0.00000 -0.02200
52 6D 0 -0.00101 0.00231 0.00194 0.00000 0.00417
53 6D+1 0.00000 0.00000 0.00000 0.00069 0.00000
54 6D-1 0.00074 -0.00178 -0.00216 0.00000 -0.00644
55 6D+2 -0.00074 0.00144 0.00116 0.00000 0.00286
56 6D-2 0.00000 0.00000 0.00000 0.00131 0.00000
57 5 C 1S -0.00224 0.00481 0.00332 0.00000 -0.00138
58 2S 0.00401 -0.00947 -0.00745 0.00000 0.00271
59 3S 0.00778 -0.01594 -0.01061 0.00000 0.02108
60 4PX 0.00000 0.00000 0.00000 -0.01566 0.00000
61 4PY 0.00302 -0.00703 -0.01261 0.00000 -0.01224
62 4PZ 0.00541 -0.01274 -0.02872 0.00000 0.01473
63 5PX 0.00000 0.00000 0.00000 -0.01830 0.00000
64 5PY 0.00379 -0.00854 -0.00809 0.00000 0.00300
65 5PZ 0.00633 -0.01320 -0.01475 0.00000 0.02200
66 6D 0 -0.00101 0.00231 0.00194 0.00000 -0.00417
67 6D+1 0.00000 0.00000 0.00000 0.00069 0.00000
68 6D-1 -0.00074 0.00178 0.00216 0.00000 -0.00644
69 6D+2 -0.00074 0.00144 0.00116 0.00000 -0.00286
70 6D-2 0.00000 0.00000 0.00000 -0.00131 0.00000
71 6 H 1S -0.03404 0.06790 0.02741 -0.13373 0.00000
72 2S -0.00149 0.00465 -0.00198 -0.05416 0.00000
73 3PX -0.00427 0.00762 0.00341 -0.00481 0.00000
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00468
75 3PZ 0.00284 -0.00542 -0.00300 0.00752 0.00000
76 7 H 1S -0.03404 0.06790 0.02741 0.13373 0.00000
77 2S -0.00149 0.00465 -0.00198 0.05416 0.00000
78 3PX 0.00427 -0.00762 -0.00341 -0.00481 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00468
80 3PZ 0.00284 -0.00542 -0.00300 -0.00752 0.00000
81 8 H 1S 0.00692 -0.01627 -0.02660 0.00000 -0.02661
82 2S 0.00222 -0.00498 -0.00885 0.00000 -0.01777
83 3PX 0.00000 0.00000 0.00000 0.00054 0.00000
84 3PY -0.00011 0.00040 0.00159 0.00000 -0.00121
85 3PZ -0.00077 0.00139 0.00177 0.00000 0.00229
86 9 H 1S 0.00692 -0.01627 -0.02660 0.00000 0.02661
87 2S 0.00222 -0.00498 -0.00885 0.00000 0.01777
88 3PX 0.00000 0.00000 0.00000 0.00054 0.00000
89 3PY 0.00011 -0.00040 -0.00159 0.00000 -0.00121
90 3PZ -0.00077 0.00139 0.00177 0.00000 -0.00229
91 10 H 1S -0.00432 0.00994 0.02495 0.00000 0.01028
92 2S -0.00177 0.00454 0.01077 0.00000 0.00770
93 3PX 0.00000 0.00000 0.00000 -0.00060 0.00000
94 3PY -0.00012 0.00024 -0.00051 0.00000 0.00017
95 3PZ -0.00020 0.00041 0.00122 0.00000 -0.00051
96 11 H 1S -0.00432 0.00994 0.02495 0.00000 -0.01028
97 2S -0.00177 0.00454 0.01077 0.00000 -0.00770
98 3PX 0.00000 0.00000 0.00000 -0.00060 0.00000
99 3PY 0.00012 -0.00024 0.00051 0.00000 0.00017
100 3PZ -0.00020 0.00041 0.00122 0.00000 0.00051
6 7 8 9 10
6 4PZ 0.19154
7 5PX 0.00000 0.03810
8 5PY 0.00000 0.00000 0.03817
9 5PZ 0.09421 0.00000 0.00000 0.04851
10 6D 0 -0.00053 0.00000 0.00000 0.00012 0.00042
11 6D+1 0.00000 0.00498 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00674 0.00000 0.00000
13 6D+2 0.01319 0.00000 0.00000 0.00621 0.00024
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01972 0.00000 -0.00927 0.00358 -0.00028
16 2S -0.04341 0.00000 0.01967 -0.01214 0.00024
17 3S -0.02783 0.00000 0.02467 -0.00696 -0.00065
18 4PX 0.00000 0.00272 0.00000 0.00000 0.00000
19 4PY 0.06793 0.00000 -0.04110 0.03179 -0.00414
20 4PZ -0.06093 0.00000 0.04215 -0.03453 -0.00472
21 5PX 0.00000 -0.00246 0.00000 0.00000 0.00000
22 5PY 0.02076 0.00000 -0.02512 0.00893 -0.00135
23 5PZ -0.02722 0.00000 0.01520 -0.01465 -0.00178
24 6D 0 0.00571 0.00000 0.00236 0.00314 0.00031
25 6D+1 0.00000 0.00372 0.00000 0.00000 0.00000
26 6D-1 0.00547 0.00000 -0.00456 0.00299 0.00001
27 6D+2 0.00659 0.00000 0.00009 0.00289 0.00010
28 6D-2 0.00000 -0.00194 0.00000 0.00000 0.00000
29 3 C 1S 0.01972 0.00000 0.00927 0.00358 -0.00028
30 2S -0.04341 0.00000 -0.01967 -0.01214 0.00024
31 3S -0.02783 0.00000 -0.02467 -0.00696 -0.00065
32 4PX 0.00000 0.00272 0.00000 0.00000 0.00000
33 4PY -0.06793 0.00000 -0.04110 -0.03179 0.00414
34 4PZ -0.06093 0.00000 -0.04215 -0.03453 -0.00472
35 5PX 0.00000 -0.00246 0.00000 0.00000 0.00000
36 5PY -0.02076 0.00000 -0.02512 -0.00893 0.00135
37 5PZ -0.02722 0.00000 -0.01520 -0.01465 -0.00178
38 6D 0 0.00571 0.00000 -0.00236 0.00314 0.00031
39 6D+1 0.00000 0.00372 0.00000 0.00000 0.00000
40 6D-1 -0.00547 0.00000 -0.00456 -0.00299 -0.00001
41 6D+2 0.00659 0.00000 -0.00009 0.00289 0.00010
42 6D-2 0.00000 0.00194 0.00000 0.00000 0.00000
43 4 C 1S -0.00784 0.00000 -0.00002 -0.00527 -0.00060
44 2S 0.01839 0.00000 0.00027 0.01202 0.00140
45 3S 0.02422 0.00000 -0.00639 0.01259 0.00031
46 4PX 0.00000 -0.01621 0.00000 0.00000 0.00000
47 4PY -0.00849 0.00000 -0.00428 -0.00597 0.00213
48 4PZ 0.01824 0.00000 -0.01325 0.02045 0.00459
49 5PX 0.00000 -0.01437 0.00000 0.00000 0.00000
50 5PY -0.00682 0.00000 0.00125 -0.00344 0.00111
51 5PZ 0.01507 0.00000 -0.01173 0.01058 0.00156
52 6D 0 -0.00513 0.00000 0.00186 -0.00229 0.00027
53 6D+1 0.00000 -0.00028 0.00000 0.00000 0.00000
54 6D-1 0.00344 0.00000 -0.00371 0.00190 -0.00014
55 6D+2 -0.00146 0.00000 0.00127 -0.00081 0.00007
56 6D-2 0.00000 0.00096 0.00000 0.00000 0.00000
57 5 C 1S -0.00784 0.00000 0.00002 -0.00527 -0.00060
58 2S 0.01839 0.00000 -0.00027 0.01202 0.00140
59 3S 0.02422 0.00000 0.00639 0.01259 0.00031
60 4PX 0.00000 -0.01621 0.00000 0.00000 0.00000
61 4PY 0.00849 0.00000 -0.00428 0.00597 -0.00213
62 4PZ 0.01824 0.00000 0.01325 0.02045 0.00459
63 5PX 0.00000 -0.01437 0.00000 0.00000 0.00000
64 5PY 0.00682 0.00000 0.00125 0.00344 -0.00111
65 5PZ 0.01507 0.00000 0.01173 0.01058 0.00156
66 6D 0 -0.00513 0.00000 -0.00186 -0.00229 0.00027
67 6D+1 0.00000 -0.00028 0.00000 0.00000 0.00000
68 6D-1 -0.00344 0.00000 -0.00371 -0.00190 0.00014
69 6D+2 -0.00146 0.00000 -0.00127 -0.00081 0.00007
70 6D-2 0.00000 -0.00096 0.00000 0.00000 0.00000
71 6 H 1S 0.09954 -0.06190 0.00000 0.05232 0.00023
72 2S 0.04108 -0.02615 0.00000 0.02084 0.00027
73 3PX 0.00800 -0.00215 0.00000 0.00427 -0.00002
74 3PY 0.00000 0.00000 0.00215 0.00000 0.00000
75 3PZ -0.00045 0.00342 0.00000 -0.00045 -0.00001
76 7 H 1S 0.09954 0.06190 0.00000 0.05232 0.00023
77 2S 0.04108 0.02615 0.00000 0.02084 0.00027
78 3PX -0.00800 -0.00215 0.00000 -0.00427 0.00002
79 3PY 0.00000 0.00000 0.00215 0.00000 0.00000
80 3PZ -0.00045 -0.00342 0.00000 -0.00045 -0.00001
81 8 H 1S 0.01195 0.00000 -0.01522 0.00920 -0.00448
82 2S 0.00741 0.00000 -0.00903 0.00450 -0.00167
83 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
84 3PY 0.00021 0.00000 -0.00026 -0.00029 0.00031
85 3PZ -0.00298 0.00000 0.00122 -0.00174 0.00000
86 9 H 1S 0.01195 0.00000 0.01522 0.00920 -0.00448
87 2S 0.00741 0.00000 0.00903 0.00450 -0.00167
88 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
89 3PY -0.00021 0.00000 -0.00026 0.00029 -0.00031
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67 6D+1 -0.00070 0.00000 0.00000 0.00000 0.01164
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69 6D+2 0.00000 0.00158 -0.00400 -0.00337 0.00000
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71 6 H 1S -0.00145 -0.00256 0.00670 0.00566 0.02344
72 2S -0.00103 -0.00204 0.00488 0.00489 0.02066
73 3PX -0.00002 -0.00007 0.00029 0.00022 0.00006
74 3PY -0.00002 0.00001 -0.00005 0.00032 0.00020
75 3PZ 0.00005 -0.00011 0.00021 0.00045 -0.00063
76 7 H 1S 0.00145 -0.00256 0.00670 0.00566 -0.02344
77 2S 0.00103 -0.00204 0.00488 0.00489 -0.02066
78 3PX -0.00002 0.00007 -0.00029 -0.00022 0.00006
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81 8 H 1S 0.00000 -0.00433 0.01026 0.02201 0.00000
82 2S 0.00000 -0.00226 0.00565 0.00935 0.00000
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61 4PY 0.19283
62 4PZ -0.00481 0.20236
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64 5PY 0.07206 -0.00613 0.00000 0.02953
65 5PZ -0.00145 0.06583 0.00000 0.00017 0.02467
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70 6D-2 0.00000 0.00000 -0.00145 0.00000 0.00000
71 6 H 1S 0.00004 0.00796 0.02145 -0.00119 0.00310
72 2S -0.00051 0.00781 0.01612 0.00007 0.00420
73 3PX 0.00029 0.00004 0.00025 -0.00004 -0.00009
74 3PY -0.00029 0.00043 0.00018 0.00003 0.00056
75 3PZ 0.00018 0.00041 -0.00075 0.00027 0.00044
76 7 H 1S 0.00004 0.00796 -0.02145 -0.00119 0.00310
77 2S -0.00051 0.00781 -0.01612 0.00007 0.00420
78 3PX -0.00029 -0.00004 0.00025 0.00004 0.00009
79 3PY -0.00029 0.00043 -0.00018 0.00003 0.00056
80 3PZ 0.00018 0.00041 0.00075 0.00027 0.00044
81 8 H 1S 0.01661 0.00328 0.00000 0.01422 -0.00152
82 2S 0.01503 0.00168 0.00000 0.00876 -0.00056
83 3PX 0.00000 0.00000 -0.00109 0.00000 0.00000
84 3PY 0.00064 -0.00012 0.00000 -0.00028 0.00007
85 3PZ 0.00018 -0.00020 0.00000 0.00004 0.00000
86 9 H 1S 0.01519 -0.02143 0.00000 0.00350 -0.00812
87 2S 0.01682 -0.01066 0.00000 0.00578 -0.00285
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91 10 H 1S -0.02802 0.00957 0.00000 -0.01854 -0.00308
92 2S -0.01825 0.01193 0.00000 -0.00965 0.00169
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94 3PY -0.00299 0.00004 0.00000 -0.00093 0.00021
95 3PZ -0.00189 -0.00125 0.00000 -0.00146 -0.00090
96 11 H 1S -0.09324 -0.13778 0.00000 -0.02595 -0.04121
97 2S -0.03737 -0.05453 0.00000 -0.01187 -0.01743
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99 3PY -0.00030 -0.00766 0.00000 0.00053 -0.00209
100 3PZ -0.00758 -0.00524 0.00000 -0.00204 -0.00124
66 67 68 69 70
66 6D 0 0.00125
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68 6D-1 0.00012 0.00000 0.00154
69 6D+2 0.00077 0.00000 0.00012 0.00078
70 6D-2 0.00000 -0.00021 0.00000 0.00000 0.00054
71 6 H 1S -0.00144 0.00026 -0.00090 -0.00005 0.00145
72 2S -0.00077 0.00084 -0.00057 -0.00019 0.00103
73 3PX -0.00012 -0.00004 -0.00006 0.00000 0.00002
74 3PY -0.00012 0.00002 -0.00019 -0.00008 -0.00002
75 3PZ -0.00006 0.00003 -0.00005 -0.00004 -0.00005
76 7 H 1S -0.00144 -0.00026 -0.00090 -0.00005 -0.00145
77 2S -0.00077 -0.00084 -0.00057 -0.00019 -0.00103
78 3PX 0.00012 -0.00004 0.00006 0.00000 0.00002
79 3PY -0.00012 -0.00002 -0.00019 -0.00008 0.00002
80 3PZ -0.00006 -0.00003 -0.00005 -0.00004 0.00005
81 8 H 1S 0.00026 0.00000 -0.00117 0.00124 0.00000
82 2S -0.00006 0.00000 -0.00035 0.00034 0.00000
83 3PX 0.00000 -0.00013 0.00000 0.00000 0.00033
84 3PY -0.00002 0.00000 0.00010 -0.00010 0.00000
85 3PZ 0.00004 0.00000 -0.00015 0.00000 0.00000
86 9 H 1S -0.00469 0.00000 -0.00636 -0.00314 0.00000
87 2S -0.00279 0.00000 -0.00221 -0.00170 0.00000
88 3PX 0.00000 0.00045 0.00000 0.00000 -0.00015
89 3PY -0.00003 0.00000 -0.00045 -0.00006 0.00000
90 3PZ 0.00002 0.00000 0.00046 0.00005 0.00000
91 10 H 1S 0.00055 0.00000 -0.00707 0.00016 0.00000
92 2S 0.00113 0.00000 -0.00298 0.00091 0.00000
93 3PX 0.00000 0.00002 0.00000 0.00000 0.00032
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95 3PZ -0.00009 0.00000 -0.00019 -0.00010 0.00000
96 11 H 1S 0.00463 0.00000 0.00884 0.00059 0.00000
97 2S 0.00185 0.00000 0.00439 0.00077 0.00000
98 3PX 0.00000 0.00044 0.00000 0.00000 -0.00003
99 3PY -0.00009 0.00000 0.00032 -0.00027 0.00000
100 3PZ 0.00049 0.00000 0.00022 0.00007 0.00000
71 72 73 74 75
71 6 H 1S 0.18838
72 2S 0.06695 0.02839
73 3PX 0.01161 0.00343 0.00090
74 3PY 0.00000 0.00000 0.00000 0.00013
75 3PZ -0.00851 -0.00259 -0.00052 0.00000 0.00052
76 7 H 1S -0.01298 -0.01741 0.00458 0.00000 0.00264
77 2S -0.01741 -0.00956 0.00066 0.00000 0.00193
78 3PX -0.00458 -0.00066 -0.00064 0.00000 0.00012
79 3PY 0.00000 0.00000 0.00000 0.00012 0.00000
80 3PZ 0.00264 0.00193 -0.00012 0.00000 -0.00011
81 8 H 1S -0.00466 -0.00165 -0.00010 -0.00137 0.00045
82 2S 0.00039 0.00004 0.00016 -0.00069 0.00012
83 3PX -0.00011 0.00024 -0.00002 -0.00001 0.00002
84 3PY 0.00052 0.00030 0.00001 0.00002 -0.00001
85 3PZ -0.00094 -0.00061 -0.00006 0.00008 -0.00004
86 9 H 1S -0.00466 -0.00165 -0.00010 0.00137 0.00045
87 2S 0.00039 0.00004 0.00016 0.00069 0.00012
88 3PX -0.00011 0.00024 -0.00002 0.00001 0.00002
89 3PY -0.00052 -0.00030 -0.00001 0.00002 0.00001
90 3PZ -0.00094 -0.00061 -0.00006 -0.00008 -0.00004
91 10 H 1S -0.00480 -0.00389 -0.00025 0.00040 -0.00032
92 2S -0.00541 -0.00293 -0.00040 0.00025 -0.00011
93 3PX 0.00089 0.00078 0.00000 -0.00001 -0.00002
94 3PY 0.00005 0.00006 -0.00001 0.00000 0.00000
95 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
96 11 H 1S -0.00480 -0.00389 -0.00025 -0.00040 -0.00032
97 2S -0.00541 -0.00293 -0.00040 -0.00025 -0.00011
98 3PX 0.00089 0.00078 0.00000 0.00001 -0.00002
99 3PY -0.00005 -0.00006 0.00001 0.00000 0.00000
100 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
76 77 78 79 80
76 7 H 1S 0.18838
77 2S 0.06695 0.02839
78 3PX -0.01161 -0.00343 0.00090
79 3PY 0.00000 0.00000 0.00000 0.00013
80 3PZ -0.00851 -0.00259 0.00052 0.00000 0.00052
81 8 H 1S -0.00466 -0.00165 0.00010 -0.00137 0.00045
82 2S 0.00039 0.00004 -0.00016 -0.00069 0.00012
83 3PX 0.00011 -0.00024 -0.00002 0.00001 -0.00002
84 3PY 0.00052 0.00030 -0.00001 0.00002 -0.00001
85 3PZ -0.00094 -0.00061 0.00006 0.00008 -0.00004
86 9 H 1S -0.00466 -0.00165 0.00010 0.00137 0.00045
87 2S 0.00039 0.00004 -0.00016 0.00069 0.00012
88 3PX 0.00011 -0.00024 -0.00002 -0.00001 -0.00002
89 3PY -0.00052 -0.00030 0.00001 0.00002 0.00001
90 3PZ -0.00094 -0.00061 0.00006 -0.00008 -0.00004
91 10 H 1S -0.00480 -0.00389 0.00025 0.00040 -0.00032
92 2S -0.00541 -0.00293 0.00040 0.00025 -0.00011
93 3PX -0.00089 -0.00078 0.00000 0.00001 0.00002
94 3PY 0.00005 0.00006 0.00001 0.00000 0.00000
95 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
96 11 H 1S -0.00480 -0.00389 0.00025 -0.00040 -0.00032
97 2S -0.00541 -0.00293 0.00040 -0.00025 -0.00011
98 3PX -0.00089 -0.00078 0.00000 -0.00001 0.00002
99 3PY -0.00005 -0.00006 -0.00001 0.00000 0.00000
100 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
81 82 83 84 85
81 8 H 1S 0.19010
82 2S 0.06528 0.02405
83 3PX 0.00000 0.00000 0.00022
84 3PY -0.01451 -0.00456 0.00000 0.00124
85 3PZ -0.00439 -0.00140 0.00000 0.00034 0.00025
86 9 H 1S -0.00693 -0.00574 0.00000 -0.00026 0.00016
87 2S -0.00574 -0.00280 0.00000 0.00015 0.00021
88 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000
89 3PY 0.00026 -0.00015 0.00000 -0.00005 -0.00002
90 3PZ 0.00016 0.00021 0.00000 0.00002 0.00003
91 10 H 1S -0.01130 -0.01029 0.00000 -0.00033 0.00154
92 2S -0.00877 -0.00516 0.00000 0.00024 0.00100
93 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
94 3PY -0.00117 -0.00034 0.00000 0.00008 -0.00004
95 3PZ -0.00110 -0.00101 0.00000 -0.00003 -0.00003
96 11 H 1S -0.00756 -0.00638 0.00000 0.00006 -0.00020
97 2S -0.00632 -0.00379 0.00000 0.00021 -0.00007
98 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
99 3PY 0.00014 0.00003 0.00000 0.00000 -0.00001
100 3PZ -0.00008 -0.00030 0.00000 -0.00002 0.00000
86 87 88 89 90
86 9 H 1S 0.19010
87 2S 0.06528 0.02405
88 3PX 0.00000 0.00000 0.00022
89 3PY 0.01451 0.00456 0.00000 0.00124
90 3PZ -0.00439 -0.00140 0.00000 -0.00034 0.00025
91 10 H 1S -0.00756 -0.00638 0.00000 -0.00006 -0.00020
92 2S -0.00632 -0.00379 0.00000 -0.00021 -0.00007
93 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
94 3PY -0.00014 -0.00003 0.00000 0.00000 0.00001
95 3PZ -0.00008 -0.00030 0.00000 0.00002 0.00000
96 11 H 1S -0.01130 -0.01029 0.00000 0.00033 0.00154
97 2S -0.00877 -0.00516 0.00000 -0.00024 0.00100
98 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
99 3PY 0.00117 0.00034 0.00000 0.00008 0.00004
100 3PZ -0.00110 -0.00101 0.00000 0.00003 -0.00003
91 92 93 94 95
91 10 H 1S 0.19111
92 2S 0.06791 0.02620
93 3PX 0.00000 0.00000 0.00022
94 3PY -0.00874 -0.00279 0.00000 0.00054
95 3PZ 0.01215 0.00386 0.00000 -0.00055 0.00094
96 11 H 1S -0.00694 -0.00671 0.00000 0.00114 0.00101
97 2S -0.00671 -0.00343 0.00000 0.00092 0.00023
98 3PX 0.00000 0.00000 0.00006 0.00000 0.00000
99 3PY -0.00114 -0.00092 0.00000 -0.00003 0.00000
100 3PZ 0.00101 0.00023 0.00000 0.00000 0.00009
96 97 98 99 100
96 11 H 1S 0.19111
97 2S 0.06791 0.02620
98 3PX 0.00000 0.00000 0.00022
99 3PY 0.00874 0.00279 0.00000 0.00054
100 3PZ 0.01215 0.00386 0.00000 0.00055 0.00094
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02945
2 2S -0.05170 0.14547
3 3S -0.05253 0.08271 0.05771
4 4PX 0.00000 0.00000 0.00000 0.18030
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18377
6 4PZ 0.00207 -0.00766 -0.02490 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08192 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08302
9 5PZ -0.00024 0.00218 -0.01248 0.00000 0.00000
10 6D 0 -0.00001 0.00035 0.00020 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00956 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01557
13 6D+2 0.00153 -0.00255 -0.00198 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00597 -0.01215 0.00238 0.00000 -0.02637
16 2S -0.01090 0.02129 -0.00058 0.00000 0.05392
17 3S -0.00991 0.02546 0.00369 0.00000 0.06441
18 4PX 0.00000 0.00000 0.00000 0.02010 0.00000
19 4PY 0.02222 -0.04787 -0.04163 0.00000 -0.08875
20 4PZ -0.02016 0.04267 0.03463 0.00000 0.08867
21 5PX 0.00000 0.00000 0.00000 0.00432 0.00000
22 5PY 0.01100 -0.02598 -0.01814 0.00000 -0.05614
23 5PZ -0.00519 0.01322 0.01073 0.00000 0.03105
24 6D 0 -0.00010 0.00030 -0.00040 0.00000 0.00510
25 6D+1 0.00000 0.00000 0.00000 0.00664 0.00000
26 6D-1 0.00443 -0.00886 -0.00686 0.00000 -0.00937
27 6D+2 0.00215 -0.00404 -0.00232 0.00000 -0.00006
28 6D-2 0.00000 0.00000 0.00000 -0.00498 0.00000
29 3 C 1S 0.00597 -0.01215 0.00238 0.00000 0.02637
30 2S -0.01090 0.02129 -0.00058 0.00000 -0.05392
31 3S -0.00991 0.02546 0.00369 0.00000 -0.06441
32 4PX 0.00000 0.00000 0.00000 0.02010 0.00000
33 4PY -0.02222 0.04787 0.04163 0.00000 -0.08875
34 4PZ -0.02016 0.04267 0.03463 0.00000 -0.08867
35 5PX 0.00000 0.00000 0.00000 0.00432 0.00000
36 5PY -0.01100 0.02598 0.01814 0.00000 -0.05614
37 5PZ -0.00519 0.01322 0.01073 0.00000 -0.03105
38 6D 0 -0.00010 0.00030 -0.00040 0.00000 -0.00510
39 6D+1 0.00000 0.00000 0.00000 0.00664 0.00000
40 6D-1 -0.00443 0.00886 0.00686 0.00000 -0.00937
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42 6D-2 0.00000 0.00000 0.00000 0.00498 0.00000
43 4 C 1S -0.00224 0.00481 0.00332 0.00000 0.00138
44 2S 0.00401 -0.00947 -0.00745 0.00000 -0.00271
45 3S 0.00778 -0.01594 -0.01061 0.00000 -0.02108
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50 5PY -0.00379 0.00854 0.00809 0.00000 0.00300
51 5PZ 0.00633 -0.01320 -0.01475 0.00000 -0.02200
52 6D 0 -0.00101 0.00231 0.00194 0.00000 0.00417
53 6D+1 0.00000 0.00000 0.00000 0.00069 0.00000
54 6D-1 0.00074 -0.00178 -0.00216 0.00000 -0.00644
55 6D+2 -0.00074 0.00144 0.00116 0.00000 0.00286
56 6D-2 0.00000 0.00000 0.00000 0.00131 0.00000
57 5 C 1S -0.00224 0.00481 0.00332 0.00000 -0.00138
58 2S 0.00401 -0.00947 -0.00745 0.00000 0.00271
59 3S 0.00778 -0.01594 -0.01061 0.00000 0.02108
60 4PX 0.00000 0.00000 0.00000 -0.01566 0.00000
61 4PY 0.00302 -0.00703 -0.01261 0.00000 -0.01224
62 4PZ 0.00541 -0.01274 -0.02872 0.00000 0.01473
63 5PX 0.00000 0.00000 0.00000 -0.01830 0.00000
64 5PY 0.00379 -0.00854 -0.00809 0.00000 0.00300
65 5PZ 0.00633 -0.01320 -0.01475 0.00000 0.02200
66 6D 0 -0.00101 0.00231 0.00194 0.00000 -0.00417
67 6D+1 0.00000 0.00000 0.00000 0.00069 0.00000
68 6D-1 -0.00074 0.00178 0.00216 0.00000 -0.00644
69 6D+2 -0.00074 0.00144 0.00116 0.00000 -0.00286
70 6D-2 0.00000 0.00000 0.00000 -0.00131 0.00000
71 6 H 1S -0.03404 0.06790 0.02741 -0.13373 0.00000
72 2S -0.00149 0.00465 -0.00198 -0.05416 0.00000
73 3PX -0.00427 0.00762 0.00341 -0.00481 0.00000
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00468
75 3PZ 0.00284 -0.00542 -0.00300 0.00752 0.00000
76 7 H 1S -0.03404 0.06790 0.02741 0.13373 0.00000
77 2S -0.00149 0.00465 -0.00198 0.05416 0.00000
78 3PX 0.00427 -0.00762 -0.00341 -0.00481 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00468
80 3PZ 0.00284 -0.00542 -0.00300 -0.00752 0.00000
81 8 H 1S 0.00692 -0.01627 -0.02660 0.00000 -0.02661
82 2S 0.00222 -0.00498 -0.00885 0.00000 -0.01777
83 3PX 0.00000 0.00000 0.00000 0.00054 0.00000
84 3PY -0.00011 0.00040 0.00159 0.00000 -0.00121
85 3PZ -0.00077 0.00139 0.00177 0.00000 0.00229
86 9 H 1S 0.00692 -0.01627 -0.02660 0.00000 0.02661
87 2S 0.00222 -0.00498 -0.00885 0.00000 0.01777
88 3PX 0.00000 0.00000 0.00000 0.00054 0.00000
89 3PY 0.00011 -0.00040 -0.00159 0.00000 -0.00121
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91 10 H 1S -0.00432 0.00994 0.02495 0.00000 0.01028
92 2S -0.00177 0.00454 0.01077 0.00000 0.00770
93 3PX 0.00000 0.00000 0.00000 -0.00060 0.00000
94 3PY -0.00012 0.00024 -0.00051 0.00000 0.00017
95 3PZ -0.00020 0.00041 0.00122 0.00000 -0.00051
96 11 H 1S -0.00432 0.00994 0.02495 0.00000 -0.01028
97 2S -0.00177 0.00454 0.01077 0.00000 -0.00770
98 3PX 0.00000 0.00000 0.00000 -0.00060 0.00000
99 3PY 0.00012 -0.00024 0.00051 0.00000 0.00017
100 3PZ -0.00020 0.00041 0.00122 0.00000 0.00051
6 7 8 9 10
6 4PZ 0.19154
7 5PX 0.00000 0.03810
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71 6 H 1S 0.02344 -0.00004 0.00796 0.02145 0.00119
72 2S 0.02066 0.00051 0.00781 0.01612 -0.00007
73 3PX 0.00006 -0.00029 0.00004 0.00025 0.00004
74 3PY -0.00020 -0.00029 -0.00043 -0.00018 0.00003
75 3PZ -0.00063 -0.00018 0.00041 -0.00075 -0.00027
76 7 H 1S -0.02344 -0.00004 0.00796 -0.02145 0.00119
77 2S -0.02066 0.00051 0.00781 -0.01612 -0.00007
78 3PX 0.00006 0.00029 -0.00004 0.00025 -0.00004
79 3PY 0.00020 -0.00029 -0.00043 0.00018 0.00003
80 3PZ 0.00063 -0.00018 0.00041 0.00075 -0.00027
81 8 H 1S 0.00000 -0.01519 -0.02143 0.00000 -0.00350
82 2S 0.00000 -0.01682 -0.01066 0.00000 -0.00578
83 3PX 0.00529 0.00000 0.00000 0.00414 0.00000
84 3PY 0.00000 -0.00126 0.00068 0.00000 -0.00078
85 3PZ 0.00000 -0.00108 -0.00359 0.00000 -0.00032
86 9 H 1S 0.00000 -0.01661 0.00328 0.00000 -0.01422
87 2S 0.00000 -0.01503 0.00168 0.00000 -0.00876
88 3PX -0.00064 0.00000 0.00000 -0.00109 0.00000
89 3PY 0.00000 0.00064 0.00012 0.00000 -0.00028
90 3PZ 0.00000 -0.00018 -0.00020 0.00000 -0.00004
91 10 H 1S 0.00000 0.09324 -0.13778 0.00000 0.02595
92 2S 0.00000 0.03737 -0.05453 0.00000 0.01187
93 3PX 0.00573 0.00000 0.00000 0.00430 0.00000
94 3PY 0.00000 -0.00030 0.00766 0.00000 0.00053
95 3PZ 0.00000 0.00758 -0.00524 0.00000 0.00204
96 11 H 1S 0.00000 0.02802 0.00957 0.00000 0.01854
97 2S 0.00000 0.01825 0.01193 0.00000 0.00965
98 3PX 0.00148 0.00000 0.00000 0.00055 0.00000
99 3PY 0.00000 -0.00299 -0.00004 0.00000 -0.00093
100 3PZ 0.00000 0.00189 -0.00125 0.00000 0.00146
51 52 53 54 55
51 5PZ 0.02467
52 6D 0 0.00091 0.00125
53 6D+1 0.00000 0.00000 0.00095
54 6D-1 0.00403 -0.00012 0.00000 0.00154
55 6D+2 0.00039 0.00077 0.00000 -0.00012 0.00078
56 6D-2 0.00000 0.00000 0.00021 0.00000 0.00000
57 5 C 1S 0.00183 0.00318 0.00000 -0.00025 0.00410
58 2S -0.00345 -0.00664 0.00000 0.00094 -0.00750
59 3S -0.00211 -0.00601 0.00000 0.00249 -0.00570
60 4PX 0.00000 0.00000 0.00056 0.00000 0.00000
61 4PY 0.00327 -0.00759 0.00000 0.00160 -0.00805
62 4PZ 0.00337 -0.00020 0.00000 -0.00970 -0.00044
63 5PX 0.00000 0.00000 -0.00086 0.00000 0.00000
64 5PY -0.00066 -0.00390 0.00000 0.00088 -0.00357
65 5PZ 0.00081 -0.00051 0.00000 -0.00331 -0.00034
66 6D 0 -0.00051 0.00022 0.00000 -0.00030 0.00027
67 6D+1 0.00000 0.00000 -0.00014 0.00000 0.00000
68 6D-1 0.00331 0.00030 0.00000 0.00109 0.00020
69 6D+2 -0.00034 0.00027 0.00000 -0.00020 0.00050
70 6D-2 0.00000 0.00000 0.00070 0.00000 0.00000
71 6 H 1S 0.00310 -0.00144 0.00026 0.00090 -0.00005
72 2S 0.00420 -0.00077 0.00084 0.00057 -0.00019
73 3PX -0.00009 -0.00012 -0.00004 0.00006 0.00000
74 3PY -0.00056 0.00012 -0.00002 -0.00019 0.00008
75 3PZ 0.00044 -0.00006 0.00003 0.00005 -0.00004
76 7 H 1S 0.00310 -0.00144 -0.00026 0.00090 -0.00005
77 2S 0.00420 -0.00077 -0.00084 0.00057 -0.00019
78 3PX 0.00009 0.00012 -0.00004 -0.00006 0.00000
79 3PY -0.00056 0.00012 0.00002 -0.00019 0.00008
80 3PZ 0.00044 -0.00006 -0.00003 0.00005 -0.00004
81 8 H 1S -0.00812 -0.00469 0.00000 0.00636 -0.00314
82 2S -0.00285 -0.00279 0.00000 0.00221 -0.00170
83 3PX 0.00000 0.00000 0.00045 0.00000 0.00000
84 3PY 0.00074 0.00003 0.00000 -0.00045 0.00006
85 3PZ -0.00147 0.00002 0.00000 -0.00046 0.00005
86 9 H 1S -0.00152 0.00026 0.00000 0.00117 0.00124
87 2S -0.00056 -0.00006 0.00000 0.00035 0.00034
88 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000
89 3PY -0.00007 0.00002 0.00000 0.00010 0.00010
90 3PZ 0.00000 0.00004 0.00000 0.00015 0.00000
91 10 H 1S -0.04121 0.00463 0.00000 -0.00884 0.00059
92 2S -0.01743 0.00185 0.00000 -0.00439 0.00077
93 3PX 0.00000 0.00000 0.00044 0.00000 0.00000
94 3PY 0.00209 0.00009 0.00000 0.00032 0.00027
95 3PZ -0.00124 0.00049 0.00000 -0.00022 0.00007
96 11 H 1S -0.00308 0.00055 0.00000 0.00707 0.00016
97 2S 0.00169 0.00113 0.00000 0.00298 0.00091
98 3PX 0.00000 0.00000 0.00002 0.00000 0.00000
99 3PY -0.00021 -0.00022 0.00000 0.00043 -0.00025
100 3PZ -0.00090 -0.00009 0.00000 0.00019 -0.00010
56 57 58 59 60
56 6D-2 0.00054
57 5 C 1S 0.00000 1.03152
58 2S 0.00000 -0.05529 0.14654
59 3S 0.00000 -0.06638 0.11394 0.10064
60 4PX -0.00854 0.00000 0.00000 0.00000 0.15206
61 4PY 0.00000 0.00044 0.00334 0.00384 0.00000
62 4PZ 0.00000 -0.00294 0.00865 -0.01614 0.00000
63 5PX -0.00675 0.00000 0.00000 0.00000 0.11413
64 5PY 0.00000 -0.00635 0.01247 0.01423 0.00000
65 5PZ 0.00000 -0.00629 0.01088 0.00508 0.00000
66 6D 0 0.00000 -0.00077 0.00263 0.00082 0.00000
67 6D+1 -0.00070 0.00000 0.00000 0.00000 0.01164
68 6D-1 0.00000 0.00133 -0.00176 -0.00009 0.00000
69 6D+2 0.00000 0.00158 -0.00400 -0.00337 0.00000
70 6D-2 0.00022 0.00000 0.00000 0.00000 -0.00075
71 6 H 1S -0.00145 -0.00256 0.00670 0.00566 0.02344
72 2S -0.00103 -0.00204 0.00488 0.00489 0.02066
73 3PX -0.00002 -0.00007 0.00029 0.00022 0.00006
74 3PY -0.00002 0.00001 -0.00005 0.00032 0.00020
75 3PZ 0.00005 -0.00011 0.00021 0.00045 -0.00063
76 7 H 1S 0.00145 -0.00256 0.00670 0.00566 -0.02344
77 2S 0.00103 -0.00204 0.00488 0.00489 -0.02066
78 3PX -0.00002 0.00007 -0.00029 -0.00022 0.00006
79 3PY 0.00002 0.00001 -0.00005 0.00032 -0.00020
80 3PZ -0.00005 -0.00011 0.00021 0.00045 0.00063
81 8 H 1S 0.00000 -0.00433 0.01026 0.02201 0.00000
82 2S 0.00000 -0.00226 0.00565 0.00935 0.00000
83 3PX 0.00015 0.00000 0.00000 0.00000 -0.00064
84 3PY 0.00000 -0.00006 0.00010 -0.00109 0.00000
85 3PZ 0.00000 0.00017 -0.00037 -0.00055 0.00000
86 9 H 1S 0.00000 0.00824 -0.01858 -0.01944 0.00000
87 2S 0.00000 0.00551 -0.01081 -0.00806 0.00000
88 3PX -0.00033 0.00000 0.00000 0.00000 0.00529
89 3PY 0.00000 0.00037 -0.00055 -0.00151 0.00000
90 3PZ 0.00000 0.00071 -0.00149 -0.00086 0.00000
91 10 H 1S 0.00000 0.00742 -0.01607 -0.03599 0.00000
92 2S 0.00000 0.00496 -0.01000 -0.01659 0.00000
93 3PX 0.00003 0.00000 0.00000 0.00000 0.00148
94 3PY 0.00000 0.00058 -0.00120 0.00005 0.00000
95 3PZ 0.00000 0.00068 -0.00113 -0.00248 0.00000
96 11 H 1S 0.00000 -0.04102 0.07558 0.07386 0.00000
97 2S 0.00000 -0.00722 0.01434 0.01696 0.00000
98 3PX -0.00032 0.00000 0.00000 0.00000 0.00573
99 3PY 0.00000 -0.00330 0.00552 0.00528 0.00000
100 3PZ 0.00000 -0.00473 0.00804 0.00686 0.00000
61 62 63 64 65
61 4PY 0.19283
62 4PZ -0.00481 0.20236
63 5PX 0.00000 0.00000 0.08755
64 5PY 0.07206 -0.00613 0.00000 0.02953
65 5PZ -0.00145 0.06583 0.00000 0.00017 0.02467
66 6D 0 -0.01174 0.00469 0.00000 -0.00444 0.00091
67 6D+1 0.00000 0.00000 0.00892 0.00000 0.00000
68 6D-1 -0.00192 -0.01094 0.00000 -0.00087 -0.00403
69 6D+2 -0.00920 0.00279 0.00000 -0.00366 0.00039
70 6D-2 0.00000 0.00000 -0.00145 0.00000 0.00000
71 6 H 1S 0.00004 0.00796 0.02145 -0.00119 0.00310
72 2S -0.00051 0.00781 0.01612 0.00007 0.00420
73 3PX 0.00029 0.00004 0.00025 -0.00004 -0.00009
74 3PY -0.00029 0.00043 0.00018 0.00003 0.00056
75 3PZ 0.00018 0.00041 -0.00075 0.00027 0.00044
76 7 H 1S 0.00004 0.00796 -0.02145 -0.00119 0.00310
77 2S -0.00051 0.00781 -0.01612 0.00007 0.00420
78 3PX -0.00029 -0.00004 0.00025 0.00004 0.00009
79 3PY -0.00029 0.00043 -0.00018 0.00003 0.00056
80 3PZ 0.00018 0.00041 0.00075 0.00027 0.00044
81 8 H 1S 0.01661 0.00328 0.00000 0.01422 -0.00152
82 2S 0.01503 0.00168 0.00000 0.00876 -0.00056
83 3PX 0.00000 0.00000 -0.00109 0.00000 0.00000
84 3PY 0.00064 -0.00012 0.00000 -0.00028 0.00007
85 3PZ 0.00018 -0.00020 0.00000 0.00004 0.00000
86 9 H 1S 0.01519 -0.02143 0.00000 0.00350 -0.00812
87 2S 0.01682 -0.01066 0.00000 0.00578 -0.00285
88 3PX 0.00000 0.00000 0.00414 0.00000 0.00000
89 3PY -0.00126 -0.00068 0.00000 -0.00078 -0.00074
90 3PZ 0.00108 -0.00359 0.00000 0.00032 -0.00147
91 10 H 1S -0.02802 0.00957 0.00000 -0.01854 -0.00308
92 2S -0.01825 0.01193 0.00000 -0.00965 0.00169
93 3PX 0.00000 0.00000 0.00055 0.00000 0.00000
94 3PY -0.00299 0.00004 0.00000 -0.00093 0.00021
95 3PZ -0.00189 -0.00125 0.00000 -0.00146 -0.00090
96 11 H 1S -0.09324 -0.13778 0.00000 -0.02595 -0.04121
97 2S -0.03737 -0.05453 0.00000 -0.01187 -0.01743
98 3PX 0.00000 0.00000 0.00430 0.00000 0.00000
99 3PY -0.00030 -0.00766 0.00000 0.00053 -0.00209
100 3PZ -0.00758 -0.00524 0.00000 -0.00204 -0.00124
66 67 68 69 70
66 6D 0 0.00125
67 6D+1 0.00000 0.00095
68 6D-1 0.00012 0.00000 0.00154
69 6D+2 0.00077 0.00000 0.00012 0.00078
70 6D-2 0.00000 -0.00021 0.00000 0.00000 0.00054
71 6 H 1S -0.00144 0.00026 -0.00090 -0.00005 0.00145
72 2S -0.00077 0.00084 -0.00057 -0.00019 0.00103
73 3PX -0.00012 -0.00004 -0.00006 0.00000 0.00002
74 3PY -0.00012 0.00002 -0.00019 -0.00008 -0.00002
75 3PZ -0.00006 0.00003 -0.00005 -0.00004 -0.00005
76 7 H 1S -0.00144 -0.00026 -0.00090 -0.00005 -0.00145
77 2S -0.00077 -0.00084 -0.00057 -0.00019 -0.00103
78 3PX 0.00012 -0.00004 0.00006 0.00000 0.00002
79 3PY -0.00012 -0.00002 -0.00019 -0.00008 0.00002
80 3PZ -0.00006 -0.00003 -0.00005 -0.00004 0.00005
81 8 H 1S 0.00026 0.00000 -0.00117 0.00124 0.00000
82 2S -0.00006 0.00000 -0.00035 0.00034 0.00000
83 3PX 0.00000 -0.00013 0.00000 0.00000 0.00033
84 3PY -0.00002 0.00000 0.00010 -0.00010 0.00000
85 3PZ 0.00004 0.00000 -0.00015 0.00000 0.00000
86 9 H 1S -0.00469 0.00000 -0.00636 -0.00314 0.00000
87 2S -0.00279 0.00000 -0.00221 -0.00170 0.00000
88 3PX 0.00000 0.00045 0.00000 0.00000 -0.00015
89 3PY -0.00003 0.00000 -0.00045 -0.00006 0.00000
90 3PZ 0.00002 0.00000 0.00046 0.00005 0.00000
91 10 H 1S 0.00055 0.00000 -0.00707 0.00016 0.00000
92 2S 0.00113 0.00000 -0.00298 0.00091 0.00000
93 3PX 0.00000 0.00002 0.00000 0.00000 0.00032
94 3PY 0.00022 0.00000 0.00043 0.00025 0.00000
95 3PZ -0.00009 0.00000 -0.00019 -0.00010 0.00000
96 11 H 1S 0.00463 0.00000 0.00884 0.00059 0.00000
97 2S 0.00185 0.00000 0.00439 0.00077 0.00000
98 3PX 0.00000 0.00044 0.00000 0.00000 -0.00003
99 3PY -0.00009 0.00000 0.00032 -0.00027 0.00000
100 3PZ 0.00049 0.00000 0.00022 0.00007 0.00000
71 72 73 74 75
71 6 H 1S 0.18838
72 2S 0.06695 0.02839
73 3PX 0.01161 0.00343 0.00090
74 3PY 0.00000 0.00000 0.00000 0.00013
75 3PZ -0.00851 -0.00259 -0.00052 0.00000 0.00052
76 7 H 1S -0.01298 -0.01741 0.00458 0.00000 0.00264
77 2S -0.01741 -0.00956 0.00066 0.00000 0.00193
78 3PX -0.00458 -0.00066 -0.00064 0.00000 0.00012
79 3PY 0.00000 0.00000 0.00000 0.00012 0.00000
80 3PZ 0.00264 0.00193 -0.00012 0.00000 -0.00011
81 8 H 1S -0.00466 -0.00165 -0.00010 -0.00137 0.00045
82 2S 0.00039 0.00004 0.00016 -0.00069 0.00012
83 3PX -0.00011 0.00024 -0.00002 -0.00001 0.00002
84 3PY 0.00052 0.00030 0.00001 0.00002 -0.00001
85 3PZ -0.00094 -0.00061 -0.00006 0.00008 -0.00004
86 9 H 1S -0.00466 -0.00165 -0.00010 0.00137 0.00045
87 2S 0.00039 0.00004 0.00016 0.00069 0.00012
88 3PX -0.00011 0.00024 -0.00002 0.00001 0.00002
89 3PY -0.00052 -0.00030 -0.00001 0.00002 0.00001
90 3PZ -0.00094 -0.00061 -0.00006 -0.00008 -0.00004
91 10 H 1S -0.00480 -0.00389 -0.00025 0.00040 -0.00032
92 2S -0.00541 -0.00293 -0.00040 0.00025 -0.00011
93 3PX 0.00089 0.00078 0.00000 -0.00001 -0.00002
94 3PY 0.00005 0.00006 -0.00001 0.00000 0.00000
95 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
96 11 H 1S -0.00480 -0.00389 -0.00025 -0.00040 -0.00032
97 2S -0.00541 -0.00293 -0.00040 -0.00025 -0.00011
98 3PX 0.00089 0.00078 0.00000 0.00001 -0.00002
99 3PY -0.00005 -0.00006 0.00001 0.00000 0.00000
100 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
76 77 78 79 80
76 7 H 1S 0.18838
77 2S 0.06695 0.02839
78 3PX -0.01161 -0.00343 0.00090
79 3PY 0.00000 0.00000 0.00000 0.00013
80 3PZ -0.00851 -0.00259 0.00052 0.00000 0.00052
81 8 H 1S -0.00466 -0.00165 0.00010 -0.00137 0.00045
82 2S 0.00039 0.00004 -0.00016 -0.00069 0.00012
83 3PX 0.00011 -0.00024 -0.00002 0.00001 -0.00002
84 3PY 0.00052 0.00030 -0.00001 0.00002 -0.00001
85 3PZ -0.00094 -0.00061 0.00006 0.00008 -0.00004
86 9 H 1S -0.00466 -0.00165 0.00010 0.00137 0.00045
87 2S 0.00039 0.00004 -0.00016 0.00069 0.00012
88 3PX 0.00011 -0.00024 -0.00002 -0.00001 -0.00002
89 3PY -0.00052 -0.00030 0.00001 0.00002 0.00001
90 3PZ -0.00094 -0.00061 0.00006 -0.00008 -0.00004
91 10 H 1S -0.00480 -0.00389 0.00025 0.00040 -0.00032
92 2S -0.00541 -0.00293 0.00040 0.00025 -0.00011
93 3PX -0.00089 -0.00078 0.00000 0.00001 0.00002
94 3PY 0.00005 0.00006 0.00001 0.00000 0.00000
95 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
96 11 H 1S -0.00480 -0.00389 0.00025 -0.00040 -0.00032
97 2S -0.00541 -0.00293 0.00040 -0.00025 -0.00011
98 3PX -0.00089 -0.00078 0.00000 -0.00001 0.00002
99 3PY -0.00005 -0.00006 -0.00001 0.00000 0.00000
100 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
81 82 83 84 85
81 8 H 1S 0.19010
82 2S 0.06528 0.02405
83 3PX 0.00000 0.00000 0.00022
84 3PY -0.01451 -0.00456 0.00000 0.00124
85 3PZ -0.00439 -0.00140 0.00000 0.00034 0.00025
86 9 H 1S -0.00693 -0.00574 0.00000 -0.00026 0.00016
87 2S -0.00574 -0.00280 0.00000 0.00015 0.00021
88 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000
89 3PY 0.00026 -0.00015 0.00000 -0.00005 -0.00002
90 3PZ 0.00016 0.00021 0.00000 0.00002 0.00003
91 10 H 1S -0.01130 -0.01029 0.00000 -0.00033 0.00154
92 2S -0.00877 -0.00516 0.00000 0.00024 0.00100
93 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
94 3PY -0.00117 -0.00034 0.00000 0.00008 -0.00004
95 3PZ -0.00110 -0.00101 0.00000 -0.00003 -0.00003
96 11 H 1S -0.00756 -0.00638 0.00000 0.00006 -0.00020
97 2S -0.00632 -0.00379 0.00000 0.00021 -0.00007
98 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
99 3PY 0.00014 0.00003 0.00000 0.00000 -0.00001
100 3PZ -0.00008 -0.00030 0.00000 -0.00002 0.00000
86 87 88 89 90
86 9 H 1S 0.19010
87 2S 0.06528 0.02405
88 3PX 0.00000 0.00000 0.00022
89 3PY 0.01451 0.00456 0.00000 0.00124
90 3PZ -0.00439 -0.00140 0.00000 -0.00034 0.00025
91 10 H 1S -0.00756 -0.00638 0.00000 -0.00006 -0.00020
92 2S -0.00632 -0.00379 0.00000 -0.00021 -0.00007
93 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
94 3PY -0.00014 -0.00003 0.00000 0.00000 0.00001
95 3PZ -0.00008 -0.00030 0.00000 0.00002 0.00000
96 11 H 1S -0.01130 -0.01029 0.00000 0.00033 0.00154
97 2S -0.00877 -0.00516 0.00000 -0.00024 0.00100
98 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
99 3PY 0.00117 0.00034 0.00000 0.00008 0.00004
100 3PZ -0.00110 -0.00101 0.00000 0.00003 -0.00003
91 92 93 94 95
91 10 H 1S 0.19111
92 2S 0.06791 0.02620
93 3PX 0.00000 0.00000 0.00022
94 3PY -0.00874 -0.00279 0.00000 0.00054
95 3PZ 0.01215 0.00386 0.00000 -0.00055 0.00094
96 11 H 1S -0.00694 -0.00671 0.00000 0.00114 0.00101
97 2S -0.00671 -0.00343 0.00000 0.00092 0.00023
98 3PX 0.00000 0.00000 0.00006 0.00000 0.00000
99 3PY -0.00114 -0.00092 0.00000 -0.00003 0.00000
100 3PZ 0.00101 0.00023 0.00000 0.00000 0.00009
96 97 98 99 100
96 11 H 1S 0.19111
97 2S 0.06791 0.02620
98 3PX 0.00000 0.00000 0.00022
99 3PY 0.00874 0.00279 0.00000 0.00054
100 3PZ 0.01215 0.00386 0.00000 0.00055 0.00094
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05890
2 2S -0.02132 0.29094
3 3S -0.01887 0.13240 0.11542
4 4PX 0.00000 0.00000 0.00000 0.36059
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36753
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.08695 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08812
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 -0.00025 0.00025 0.00000 -0.00094
16 2S -0.00022 0.00603 -0.00035 0.00000 0.01757
17 3S -0.00103 0.01548 0.00388 0.00000 0.02285
18 4PX 0.00000 0.00000 0.00000 0.00297 0.00000
19 4PY -0.00080 0.01560 0.01477 0.00000 0.02486
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77 2S 0.00158 -0.00004 -0.00003 -0.00001 0.00000
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81 8 H 1S -0.00310 -0.00017 0.00000 0.00062 0.00014
82 2S -0.00190 -0.00015 0.00000 0.00034 0.00012
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84 3PY -0.00019 0.00000 0.00000 0.00004 0.00000
85 3PZ 0.00023 0.00000 0.00000 0.00005 0.00000
86 9 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000
87 2S -0.00008 0.00000 0.00000 -0.00001 -0.00001
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 10 H 1S 0.03821 0.00193 0.00000 0.00582 -0.00014
92 2S 0.01518 0.00015 0.00000 0.00055 -0.00003
93 3PX 0.00000 0.00000 -0.00033 0.00000 0.00000
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95 3PZ -0.00022 -0.00014 0.00000 0.00009 -0.00002
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97 2S -0.00057 -0.00005 0.00000 0.00031 -0.00011
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100 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000
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58 2S 0.00000 -0.02280 0.29308
59 3S 0.00000 -0.02384 0.18240 0.20127
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61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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72 2S -0.00001 -0.00001 0.00025 0.00093 -0.00035
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78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
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82 2S 0.00000 -0.00001 0.00016 0.00117 0.00000
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 0.00001 -0.00058 -0.00392 0.00000
87 2S 0.00000 0.00022 -0.00298 -0.00496 0.00000
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00004
89 3PY 0.00000 0.00000 -0.00001 -0.00019 0.00000
90 3PZ 0.00000 0.00000 0.00004 0.00012 0.00000
91 10 H 1S 0.00000 0.00000 -0.00036 -0.00613 0.00000
92 2S 0.00000 0.00017 -0.00240 -0.00926 0.00000
93 3PX 0.00001 0.00000 0.00000 0.00000 0.00001
94 3PY 0.00000 0.00000 0.00003 -0.00001 0.00000
95 3PZ 0.00000 0.00000 -0.00001 -0.00016 0.00000
96 11 H 1S 0.00000 -0.00446 0.05236 0.06856 0.00000
97 2S 0.00000 -0.00131 0.01369 0.02511 0.00000
98 3PX 0.00001 0.00000 0.00000 0.00000 0.00262
99 3PY 0.00000 -0.00039 0.00257 0.00147 0.00000
100 3PZ 0.00000 -0.00081 0.00541 0.00276 0.00000
61 62 63 64 65
61 4PY 0.38566
62 4PZ 0.00000 0.40473
63 5PX 0.00000 0.00000 0.17511
64 5PY 0.07649 0.00000 0.00000 0.05906
65 5PZ 0.00000 0.06988 0.00000 0.00000 0.04935
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67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.00001 -0.00063 -0.00003 0.00030
72 2S -0.00001 0.00043 -0.00187 0.00001 0.00158
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
75 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00004
76 7 H 1S 0.00000 0.00001 -0.00063 -0.00003 0.00030
77 2S -0.00001 0.00043 -0.00187 0.00001 0.00158
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
80 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00004
81 8 H 1S 0.00000 0.00000 0.00000 0.00070 -0.00004
82 2S 0.00046 0.00003 0.00000 0.00225 -0.00008
83 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S -0.00058 -0.00089 0.00000 -0.00123 -0.00310
87 2S -0.00266 -0.00183 0.00000 -0.00354 -0.00190
88 3PX 0.00000 0.00000 0.00050 0.00000 0.00000
89 3PY 0.00004 -0.00003 0.00000 0.00009 -0.00019
90 3PZ 0.00004 0.00013 0.00000 0.00008 0.00023
91 10 H 1S -0.00106 -0.00016 0.00000 -0.00783 0.00055
92 2S -0.00353 -0.00098 0.00000 -0.00759 -0.00057
93 3PX 0.00000 0.00000 0.00006 0.00000 0.00000
94 3PY 0.00013 0.00000 0.00000 0.00027 0.00004
95 3PZ -0.00004 0.00000 0.00000 -0.00024 -0.00003
96 11 H 1S 0.04247 0.09066 0.00000 0.01665 0.03821
97 2S 0.00889 0.01873 0.00000 0.00716 0.01518
98 3PX 0.00000 0.00000 0.00254 0.00000 0.00000
99 3PY -0.00001 0.00459 0.00000 0.00021 0.00060
100 3PZ 0.00454 0.00214 0.00000 0.00059 -0.00022
66 67 68 69 70
66 6D 0 0.00251
67 6D+1 0.00000 0.00190
68 6D-1 0.00000 0.00000 0.00309
69 6D+2 0.00000 0.00000 0.00000 0.00156
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00109
71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S -0.00004 -0.00003 -0.00001 0.00000 -0.00001
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
77 2S -0.00004 -0.00003 -0.00001 0.00000 -0.00001
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
82 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S -0.00017 0.00000 0.00062 0.00014 0.00000
87 2S -0.00015 0.00000 0.00034 0.00012 0.00000
88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00004 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00005 0.00000 0.00000
91 10 H 1S -0.00001 0.00000 0.00038 -0.00001 0.00000
92 2S -0.00005 0.00000 0.00031 -0.00011 0.00000
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00001
94 3PY 0.00001 0.00000 0.00003 0.00002 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 11 H 1S 0.00193 0.00000 0.00582 -0.00014 0.00000
97 2S 0.00015 0.00000 0.00055 -0.00003 0.00000
98 3PX 0.00000 -0.00033 0.00000 0.00000 0.00001
99 3PY -0.00006 0.00000 -0.00004 -0.00008 0.00000
100 3PZ -0.00014 0.00000 0.00009 -0.00002 0.00000
71 72 73 74 75
71 6 H 1S 0.37677
72 2S 0.09170 0.05677
73 3PX 0.00000 0.00000 0.00180
74 3PY 0.00000 0.00000 0.00000 0.00025
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
76 7 H 1S -0.00160 -0.00810 0.00075 0.00000 0.00000
77 2S -0.00810 -0.00975 0.00020 0.00000 0.00000
78 3PX 0.00075 0.00020 0.00016 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 7 H 1S 0.37677
77 2S 0.09170 0.05677
78 3PX 0.00000 0.00000 0.00180
79 3PY 0.00000 0.00000 0.00000 0.00025
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 8 H 1S 0.38021
82 2S 0.08941 0.04810
83 3PX 0.00000 0.00000 0.00043
84 3PY 0.00000 0.00000 0.00000 0.00248
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
87 2S -0.00001 -0.00008 0.00000 0.00000 0.00000
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 10 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001
92 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
95 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000
96 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
97 2S -0.00001 -0.00013 0.00000 0.00000 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 9 H 1S 0.38021
87 2S 0.08941 0.04810
88 3PX 0.00000 0.00000 0.00043
89 3PY 0.00000 0.00000 0.00000 0.00248
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
91 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
92 2S -0.00001 -0.00013 0.00000 0.00000 0.00000
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 11 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001
97 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
100 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000
91 92 93 94 95
91 10 H 1S 0.38223
92 2S 0.09301 0.05241
93 3PX 0.00000 0.00000 0.00043
94 3PY 0.00000 0.00000 0.00000 0.00107
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188
96 11 H 1S -0.00003 -0.00073 0.00000 0.00000 0.00000
97 2S -0.00073 -0.00141 0.00000 -0.00009 0.00000
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 11 H 1S 0.38223
97 2S 0.09301 0.05241
98 3PX 0.00000 0.00000 0.00043
99 3PY 0.00000 0.00000 0.00000 0.00107
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99869 0.99934 0.99934 0.00000
2 2S 0.66170 0.33085 0.33085 0.00000
3 3S 0.32664 0.16332 0.16332 0.00000
4 4PX 0.67665 0.33832 0.33832 0.00000
5 4PY 0.67496 0.33748 0.33748 0.00000
6 4PZ 0.70253 0.35126 0.35126 0.00000
7 5PX 0.30459 0.15229 0.15229 0.00000
8 5PY 0.24716 0.12358 0.12358 0.00000
9 5PZ 0.27655 0.13828 0.13828 0.00000
10 6D 0 0.00807 0.00404 0.00404 0.00000
11 6D+1 0.01896 0.00948 0.00948 0.00000
12 6D-1 0.02427 0.01213 0.01213 0.00000
13 6D+2 0.01947 0.00973 0.00973 0.00000
14 6D-2 0.01243 0.00622 0.00622 0.00000
15 2 C 1S 1.99868 0.99934 0.99934 0.00000
16 2S 0.66351 0.33175 0.33175 0.00000
17 3S 0.51015 0.25508 0.25508 0.00000
18 4PX 0.53340 0.26670 0.26670 0.00000
19 4PY 0.70906 0.35453 0.35453 0.00000
20 4PZ 0.74310 0.37155 0.37155 0.00000
21 5PX 0.45780 0.22890 0.22890 0.00000
22 5PY 0.21801 0.10900 0.10900 0.00000
23 5PZ 0.19135 0.09567 0.09567 0.00000
24 6D 0 0.01881 0.00940 0.00940 0.00000
25 6D+1 0.01719 0.00860 0.00860 0.00000
26 6D-1 0.02823 0.01411 0.01411 0.00000
27 6D+2 0.01042 0.00521 0.00521 0.00000
28 6D-2 0.00470 0.00235 0.00235 0.00000
29 3 C 1S 1.99868 0.99934 0.99934 0.00000
30 2S 0.66351 0.33175 0.33175 0.00000
31 3S 0.51015 0.25508 0.25508 0.00000
32 4PX 0.53340 0.26670 0.26670 0.00000
33 4PY 0.70906 0.35453 0.35453 0.00000
34 4PZ 0.74310 0.37155 0.37155 0.00000
35 5PX 0.45780 0.22890 0.22890 0.00000
36 5PY 0.21801 0.10900 0.10900 0.00000
37 5PZ 0.19135 0.09567 0.09567 0.00000
38 6D 0 0.01881 0.00940 0.00940 0.00000
39 6D+1 0.01719 0.00860 0.00860 0.00000
40 6D-1 0.02823 0.01411 0.01411 0.00000
41 6D+2 0.01042 0.00521 0.00521 0.00000
42 6D-2 0.00470 0.00235 0.00235 0.00000
43 4 C 1S 1.99866 0.99933 0.99933 0.00000
44 2S 0.66662 0.33331 0.33331 0.00000
45 3S 0.46850 0.23425 0.23425 0.00000
46 4PX 0.53428 0.26714 0.26714 0.00000
47 4PY 0.71150 0.35575 0.35575 0.00000
48 4PZ 0.74920 0.37460 0.37460 0.00000
49 5PX 0.44597 0.22298 0.22298 0.00000
50 5PY 0.19595 0.09797 0.09797 0.00000
51 5PZ 0.16439 0.08220 0.08220 0.00000
52 6D 0 0.02077 0.01039 0.01039 0.00000
53 6D+1 0.01238 0.00619 0.00619 0.00000
54 6D-1 0.02672 0.01336 0.01336 0.00000
55 6D+2 0.01130 0.00565 0.00565 0.00000
56 6D-2 0.01012 0.00506 0.00506 0.00000
57 5 C 1S 1.99866 0.99933 0.99933 0.00000
58 2S 0.66662 0.33331 0.33331 0.00000
59 3S 0.46850 0.23425 0.23425 0.00000
60 4PX 0.53428 0.26714 0.26714 0.00000
61 4PY 0.71150 0.35575 0.35575 0.00000
62 4PZ 0.74920 0.37460 0.37460 0.00000
63 5PX 0.44597 0.22298 0.22298 0.00000
64 5PY 0.19595 0.09797 0.09797 0.00000
65 5PZ 0.16439 0.08220 0.08220 0.00000
66 6D 0 0.02077 0.01039 0.01039 0.00000
67 6D+1 0.01238 0.00619 0.00619 0.00000
68 6D-1 0.02672 0.01336 0.01336 0.00000
69 6D+2 0.01130 0.00565 0.00565 0.00000
70 6D-2 0.01012 0.00506 0.00506 0.00000
71 6 H 1S 0.74681 0.37340 0.37340 0.00000
72 2S 0.16243 0.08122 0.08122 0.00000
73 3PX 0.01610 0.00805 0.00805 0.00000
74 3PY 0.00428 0.00214 0.00214 0.00000
75 3PZ 0.01057 0.00529 0.00529 0.00000
76 7 H 1S 0.74681 0.37340 0.37340 0.00000
77 2S 0.16243 0.08122 0.08122 0.00000
78 3PX 0.01610 0.00805 0.00805 0.00000
79 3PY 0.00428 0.00214 0.00214 0.00000
80 3PZ 0.01057 0.00529 0.00529 0.00000
81 8 H 1S 0.75738 0.37869 0.37869 0.00000
82 2S 0.18993 0.09496 0.09496 0.00000
83 3PX 0.00610 0.00305 0.00305 0.00000
84 3PY 0.02077 0.01038 0.01038 0.00000
85 3PZ 0.00574 0.00287 0.00287 0.00000
86 9 H 1S 0.75738 0.37869 0.37869 0.00000
87 2S 0.18993 0.09496 0.09496 0.00000
88 3PX 0.00610 0.00305 0.00305 0.00000
89 3PY 0.02077 0.01038 0.01038 0.00000
90 3PZ 0.00574 0.00287 0.00287 0.00000
91 10 H 1S 0.75984 0.37992 0.37992 0.00000
92 2S 0.19060 0.09530 0.09530 0.00000
93 3PX 0.00591 0.00295 0.00295 0.00000
94 3PY 0.01010 0.00505 0.00505 0.00000
95 3PZ 0.01636 0.00818 0.00818 0.00000
96 11 H 1S 0.75984 0.37992 0.37992 0.00000
97 2S 0.19060 0.09530 0.09530 0.00000
98 3PX 0.00591 0.00295 0.00295 0.00000
99 3PY 0.01010 0.00505 0.00505 0.00000
100 3PZ 0.01636 0.00818 0.00818 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.570532 0.421717 0.421717 -0.093794 -0.093794 0.387793
2 C 0.421717 4.874165 -0.116653 0.641098 -0.072150 -0.021159
3 C 0.421717 -0.116653 4.874165 -0.072150 0.641098 -0.021159
4 C -0.093794 0.641098 -0.072150 4.752117 0.419378 0.000562
5 C -0.093794 -0.072150 0.641098 0.419378 4.752117 0.000562
6 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 0.620028
7 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 -0.025501
8 H -0.030885 0.423384 0.003737 -0.026048 0.004932 -0.000271
9 H -0.030885 0.003737 0.423384 0.004932 -0.026048 -0.000271
10 H 0.006239 -0.033693 0.005116 0.428226 -0.038528 -0.000197
11 H 0.006239 0.005116 -0.033693 -0.038528 0.428226 -0.000197
7 8 9 10 11
1 C 0.387793 -0.030885 -0.030885 0.006239 0.006239
2 C -0.021159 0.423384 0.003737 -0.033693 0.005116
3 C -0.021159 0.003737 0.423384 0.005116 -0.033693
4 C 0.000562 -0.026048 0.004932 0.428226 -0.038528
5 C 0.000562 0.004932 -0.026048 -0.038528 0.428226
6 H -0.025501 -0.000271 -0.000271 -0.000197 -0.000197
7 H 0.620028 -0.000271 -0.000271 -0.000197 -0.000197
8 H -0.000271 0.610543 -0.000101 -0.004954 -0.000153
9 H -0.000271 -0.000101 0.610543 -0.000153 -0.004954
10 H -0.000197 -0.004954 -0.000153 0.624044 -0.003099
11 H -0.000197 -0.000153 -0.004954 -0.003099 0.624044
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.047326 0.000000
2 C -0.104402 0.000000
3 C -0.104402 0.000000
4 C -0.016354 0.000000
5 C -0.016354 0.000000
6 H 0.059811 0.000000
7 H 0.059811 0.000000
8 H 0.020086 0.000000
9 H 0.020086 0.000000
10 H 0.017196 0.000000
11 H 0.017196 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.166947 0.000000
2 C -0.084316 0.000000
3 C -0.084316 0.000000
4 C 0.000842 0.000000
5 C 0.000842 0.000000
Electronic spatial extent (au): <R**2>= 331.7726
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -33.3311 YY= -28.7870 ZZ= -27.2737
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.5338 YY= 1.0102 ZZ= 2.5236
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8333 XYY= 0.0000
XXY= 0.0000 XXZ= 2.6719 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.6081 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -44.1477 YYYY= -192.5354 ZZZZ= -196.9948 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -47.8082 XXZZ= -41.1023 YYZZ= -63.9523
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.568900158762D+02 E-N=-7.625168614279D+02 KE= 1.926618289867D+02
Symmetry A1 KE= 1.117509915607D+02
Symmetry A2 KE= 2.163114417775D+00
Symmetry B1 KE= 3.737867922802D+00
Symmetry B2 KE= 7.500985508543D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.232546 16.025252
2 (A1)--O -11.229489 16.019221
3 (B2)--O -11.228854 16.022789
4 (A1)--O -11.227079 16.032191
5 (B2)--O -11.226998 16.033785
6 (A1)--O -1.149131 1.429329
7 (B2)--O -0.961821 1.587839
8 (A1)--O -0.954019 1.437949
9 (A1)--O -0.752841 1.322696
10 (B2)--O -0.725093 1.282139
11 (A1)--O -0.692708 0.947412
12 (B1)--O -0.591135 0.888717
13 (B2)--O -0.557031 1.280872
14 (A1)--O -0.523402 1.366059
15 (A1)--O -0.504758 1.295385
16 (B2)--O -0.499430 1.297503
17 (B1)--O -0.410309 0.980217
18 (A2)--O -0.304176 1.081557
19 (B1)--V 0.130614 1.077038
20 (A1)--V 0.194799 0.592033
21 (A1)--V 0.228279 0.598948
22 (B2)--V 0.233523 0.568322
23 (A2)--V 0.247270 1.137744
24 (A1)--V 0.252803 0.662047
25 (B2)--V 0.255914 0.655722
26 (B1)--V 0.262134 0.587465
27 (B2)--V 0.368331 1.243768
28 (A1)--V 0.381540 1.088752
29 (A1)--V 0.456440 1.074198
30 (B2)--V 0.465834 1.199582
31 (A1)--V 0.592861 1.394799
32 (B2)--V 0.615546 1.287637
33 (A1)--V 0.659152 1.313894
34 (B1)--V 0.692204 1.818459
35 (B2)--V 0.706848 1.951041
36 (A2)--V 0.732274 1.828773
37 (B2)--V 0.747582 2.171043
38 (A1)--V 0.747921 2.205047
39 (B1)--V 0.759864 1.451786
40 (A1)--V 0.790202 1.795242
41 (B1)--V 0.820392 2.152571
42 (B2)--V 0.837732 1.971812
43 (A2)--V 0.851409 2.292445
44 (A1)--V 0.880224 2.013694
45 (B1)--V 0.892008 2.065831
46 (A1)--V 0.915085 2.354813
47 (A1)--V 0.940458 2.457941
48 (B2)--V 0.964581 2.492823
49 (A1)--V 0.988759 1.949942
50 (B2)--V 1.025078 2.372146
51 (B2)--V 1.075011 2.196114
52 (A2)--V 1.135818 1.695165
53 (B1)--V 1.173224 1.820499
54 (A1)--V 1.175113 2.052170
55 (B2)--V 1.238333 1.866901
56 (B1)--V 1.247802 1.858114
57 (B2)--V 1.281148 2.362634
58 (A2)--V 1.313957 1.920613
59 (A1)--V 1.337686 1.990635
60 (A1)--V 1.459875 2.214024
61 (B2)--V 1.506306 2.122666
62 (A1)--V 1.527162 2.252788
63 (B1)--V 1.619243 2.099911
64 (A2)--V 1.621216 2.100590
65 (A1)--V 1.751134 2.444482
66 (A2)--V 1.751665 2.259670
67 (A1)--V 1.800865 2.505184
68 (B2)--V 1.810512 2.587860
69 (B1)--V 1.850900 2.368169
70 (B1)--V 1.880722 2.455353
71 (A1)--V 1.924019 2.740086
72 (B2)--V 1.947359 2.767696
73 (A1)--V 1.959177 2.634201
74 (B1)--V 2.001115 2.552574
75 (A1)--V 2.028615 3.359923
76 (B2)--V 2.035298 3.082640
77 (A2)--V 2.047095 2.570426
78 (B1)--V 2.050044 2.556252
79 (B2)--V 2.098620 2.756644
80 (A2)--V 2.099943 2.693676
81 (B2)--V 2.131894 3.128210
82 (B2)--V 2.183191 3.145701
83 (A1)--V 2.198476 3.453562
84 (B2)--V 2.302266 3.614114
85 (A1)--V 2.302524 3.137442
86 (B1)--V 2.376398 3.144459
87 (A1)--V 2.424516 3.201639
88 (A2)--V 2.466758 3.039361
89 (B2)--V 2.504386 3.610560
90 (A2)--V 2.555427 3.137465
91 (A1)--V 2.613207 3.886142
92 (A1)--V 2.761233 4.140668
93 (B2)--V 2.772772 3.754500
94 (A1)--V 2.803497 4.303079
95 (A1)--V 2.890127 4.066403
96 (B1)--V 2.913373 4.373929
97 (B2)--V 2.941228 4.716137
98 (B2)--V 2.975112 4.229463
99 (A1)--V 3.306190 4.600818
100 (B2)--V 3.623428 4.971703
Orbital energies and kinetic energies (beta):
1 2
1 (A1)--O -11.232546 16.025252
2 (A1)--O -11.229489 16.019221
3 (B2)--O -11.228854 16.022789
4 (A1)--O -11.227079 16.032191
5 (B2)--O -11.226998 16.033785
6 (A1)--O -1.149131 1.429329
7 (B2)--O -0.961821 1.587839
8 (A1)--O -0.954019 1.437949
9 (A1)--O -0.752841 1.322696
10 (B2)--O -0.725093 1.282139
11 (A1)--O -0.692708 0.947412
12 (B1)--O -0.591135 0.888717
13 (B2)--O -0.557031 1.280872
14 (A1)--O -0.523402 1.366059
15 (A1)--O -0.504758 1.295385
16 (B2)--O -0.499430 1.297503
17 (B1)--O -0.410309 0.980217
18 (A2)--O -0.304176 1.081557
19 (B1)--V 0.130614 1.077038
20 (A1)--V 0.194799 0.592033
21 (A1)--V 0.228279 0.598948
22 (B2)--V 0.233523 0.568322
23 (A2)--V 0.247270 1.137744
24 (A1)--V 0.252803 0.662047
25 (B2)--V 0.255914 0.655722
26 (B1)--V 0.262134 0.587465
27 (B2)--V 0.368331 1.243768
28 (A1)--V 0.381540 1.088752
29 (A1)--V 0.456440 1.074198
30 (B2)--V 0.465834 1.199582
31 (A1)--V 0.592861 1.394799
32 (B2)--V 0.615546 1.287637
33 (A1)--V 0.659152 1.313894
34 (B1)--V 0.692204 1.818459
35 (B2)--V 0.706848 1.951041
36 (A2)--V 0.732274 1.828773
37 (B2)--V 0.747582 2.171043
38 (A1)--V 0.747921 2.205047
39 (B1)--V 0.759864 1.451786
40 (A1)--V 0.790202 1.795242
41 (B1)--V 0.820392 2.152571
42 (B2)--V 0.837732 1.971812
43 (A2)--V 0.851409 2.292445
44 (A1)--V 0.880224 2.013694
45 (B1)--V 0.892008 2.065831
46 (A1)--V 0.915085 2.354813
47 (A1)--V 0.940458 2.457941
48 (B2)--V 0.964581 2.492823
49 (A1)--V 0.988759 1.949942
50 (B2)--V 1.025078 2.372146
51 (B2)--V 1.075011 2.196114
52 (A2)--V 1.135818 1.695165
53 (B1)--V 1.173224 1.820499
54 (A1)--V 1.175113 2.052170
55 (B2)--V 1.238333 1.866901
56 (B1)--V 1.247802 1.858114
57 (B2)--V 1.281148 2.362634
58 (A2)--V 1.313957 1.920613
59 (A1)--V 1.337686 1.990635
60 (A1)--V 1.459875 2.214024
61 (B2)--V 1.506306 2.122666
62 (A1)--V 1.527162 2.252788
63 (B1)--V 1.619243 2.099911
64 (A2)--V 1.621216 2.100590
65 (A1)--V 1.751134 2.444482
66 (A2)--V 1.751665 2.259670
67 (A1)--V 1.800865 2.505184
68 (B2)--V 1.810512 2.587860
69 (B1)--V 1.850900 2.368169
70 (B1)--V 1.880722 2.455353
71 (A1)--V 1.924019 2.740086
72 (B2)--V 1.947359 2.767696
73 (A1)--V 1.959177 2.634201
74 (B1)--V 2.001115 2.552574
75 (A1)--V 2.028615 3.359923
76 (B2)--V 2.035298 3.082640
77 (A2)--V 2.047095 2.570426
78 (B1)--V 2.050044 2.556252
79 (B2)--V 2.098620 2.756644
80 (A2)--V 2.099943 2.693676
81 (B2)--V 2.131894 3.128210
82 (B2)--V 2.183191 3.145701
83 (A1)--V 2.198476 3.453562
84 (B2)--V 2.302266 3.614114
85 (A1)--V 2.302524 3.137442
86 (B1)--V 2.376398 3.144459
87 (A1)--V 2.424516 3.201639
88 (A2)--V 2.466758 3.039361
89 (B2)--V 2.504386 3.610560
90 (A2)--V 2.555427 3.137465
91 (A1)--V 2.613207 3.886142
92 (A1)--V 2.761233 4.140668
93 (B2)--V 2.772772 3.754500
94 (A1)--V 2.803497 4.303079
95 (A1)--V 2.890127 4.066403
96 (B1)--V 2.913373 4.373929
97 (B2)--V 2.941228 4.716137
98 (B2)--V 2.975112 4.229463
99 (A1)--V 3.306190 4.600818
100 (B2)--V 3.623428 4.971703
Total kinetic energy from orbitals= 1.926618289867D+02
Leave Link 601 at Wed Nov 4 03:23:02 2020, MaxMem= 33554432 cpu: 14.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C5H6\LOOS\04-Nov-2020\0\\#p M
P5/cc-pvdz pop=full unit=au\\cyclopentadiene\\0,1\C,0,0.,0.,-1.2335811
361\C,0,0.,1.1758798703,-0.3009493652\C,0,0.,-1.1758798703,-0.30094936
52\C,0,0.,0.7329869053,0.9724844188\C,0,0.,-0.7329869053,0.9724844188\
H,0,0.8791247637,0.,-1.8860632385\H,0,-0.8791247637,0.,-1.8860632385\H
,0,0.,2.2042898055,-0.6250462538\H,0,0.,-2.2042898055,-0.6250462538\H,
0,0.,1.3468331711,1.8592763093\H,0,0.,-1.3468331711,1.8592763093\\Vers
ion=ES64L-G09RevD.01\State=1-A1\HF=-192.8083198\MP2=-193.4716946\MP3=-
193.5093586\MP4D=-193.5267523\MP4DQ=-193.5099064\MP4SDTQ=-193.5428049\
MP5=-193.5417531\PUHF=-192.8083198\PMP2-0=-193.4716946\PMP3-0=-193.509
3586\S2=0.\S2-1=0.\S2A=0.\RMSD=8.148e-09\PG=C02V [C2(C1),SGV(C4H4),SGV
'(H2)]\\@
LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.
Job cpu time: 0 days 10 hours 29 minutes 55.1 seconds.
File lengths (MBytes): RWF= 46314 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Nov 4 03:23:03 2020.
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