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Ec/output/MP5/pyridazine_MP5.out
Pierre-Francois Loos b2175cae95 MP5
2020-11-06 00:00:20 +01:00

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Entering Gaussian System, Link 0=g09
Input=pyridazine_MP5.inp
Output=pyridazine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145421/Gau-19532.inp" -scrdir="/mnt/beegfs/tmpdir/1145421/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 19533.
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
5-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
%mem=120gb
-------------------------------
#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 Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
----------
pyridazine
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 1.30151 -2.31553
C 0. -1.30151 -2.31553
C 0. 2.49272 0.03513
C 0. -2.49272 0.03513
N 0. 1.26228 2.23105
N 0. -1.26228 2.23105
H 0. 4.52804 0.193
H 0. -4.52804 0.193
H 0. 2.39011 -4.03968
H 0. -2.39011 -4.03968
NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 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 0.688729 -1.225325
2 6 0 0.000000 -0.688729 -1.225325
3 6 0 0.000000 1.319090 0.018592
4 6 0 0.000000 -1.319090 0.018592
5 7 0 0.000000 0.667971 1.180619
6 7 0 0.000000 -0.667971 1.180619
7 1 0 0.000000 2.396136 0.102130
8 1 0 0.000000 -2.396136 0.102130
9 1 0 0.000000 1.264794 -2.137705
10 1 0 0.000000 -1.264794 -2.137705
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.377457 0.000000
3 C 1.394520 2.361920 0.000000
4 C 2.361920 1.394520 2.638180 0.000000
5 N 2.406034 2.762101 1.332014 2.301895 0.000000
6 N 2.762101 2.406034 2.301895 1.332014 1.335942
7 H 2.162725 3.358352 1.080281 3.716166 2.037080
8 H 3.358352 2.162725 3.716166 1.080281 3.248368
9 H 1.079022 2.156082 2.156981 3.365424 3.371568
10 H 2.156082 1.079022 3.365424 2.156981 3.840164
6 7 8 9 10
6 N 0.000000
7 H 3.248368 0.000000
8 H 2.037080 4.792273 0.000000
9 H 3.840164 2.509342 4.291768 0.000000
10 H 3.371568 4.291768 2.509342 2.529589 0.000000
Stoichiometry C4H4N2
Framework group C2V[SGV(C4H4N2)]
Deg. of freedom 9
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.688729 1.177152
2 6 0 0.000000 -0.688729 1.177152
3 6 0 0.000000 1.319090 -0.066765
4 6 0 0.000000 -1.319090 -0.066765
5 7 0 0.000000 0.667971 -1.228792
6 7 0 0.000000 -0.667971 -1.228792
7 1 0 0.000000 2.396136 -0.150303
8 1 0 0.000000 -2.396136 -0.150303
9 1 0 0.000000 1.264794 2.089532
10 1 0 0.000000 -1.264794 2.089532
---------------------------------------------------------------------
Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753
Leave Link 202 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 152 were deleted.
There are 41 symmetry adapted cartesian basis functions of A1 symmetry.
There are 14 symmetry adapted cartesian basis functions of A2 symmetry.
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
There are 38 symmetry adapted basis functions of A1 symmetry.
There are 14 symmetry adapted basis functions of A2 symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 38 symmetry adapted basis functions of B2 symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 208.2702930851 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Nov 5 15:57:22 2020, MaxMem= 16106127360 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38
Leave Link 302 at Thu Nov 5 15:57:23 2020, MaxMem= 16106127360 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Nov 5 15:57:23 2020, MaxMem= 16106127360 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -262.913586782164
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2)
(B2)
Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1)
(B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2)
(B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2)
(A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1)
(B2) (B2) (B2)
Beta Orbitals:
Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2)
(B2)
Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1)
(B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2)
(B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2)
(A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1)
(B2) (B2) (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 Thu Nov 5 15:57:24 2020, MaxMem= 16106127360 cpu: 1.5
(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=18889410.
IVT= 56822 IEndB= 56822 NGot= 16106127360 MDV= 16098235527
LenX= 16098235527 LenY= 16098222986
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.509732582656
DIIS: error= 5.33D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.509732582656 IErMin= 1 ErrMin= 5.33D-02
ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-01 BMatP= 8.04D-01
IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01
Cycle 2 Pass 1 IDiag 1:
E= -262.650260297355 Delta-E= -0.140527714699 Rises=F Damp=F
DIIS: error= 1.11D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.650260297355 IErMin= 2 ErrMin= 1.11D-02
ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-02 BMatP= 8.04D-01
IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
Coeff-Com: 0.149D+00 0.851D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.132D+00 0.868D+00
Gap= 0.476 Goal= None Shift= 0.000
Gap= 0.476 Goal= None Shift= 0.000
RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.666076086122 Delta-E= -0.015815788767 Rises=F Damp=F
DIIS: error= 7.06D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.666076086122 IErMin= 3 ErrMin= 7.06D-03
ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 7.81D-02
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02
Coeff-Com: -0.126D-01 0.272D+00 0.740D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.117D-01 0.253D+00 0.759D+00
Gap= 0.474 Goal= None Shift= 0.000
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02
Cycle 4 Pass 1 IDiag 1:
E= -262.669593976249 Delta-E= -0.003517890127 Rises=F Damp=F
DIIS: error= 1.97D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.669593976249 IErMin= 4 ErrMin= 1.97D-03
ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.47D-02
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02
Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.669858855286 Delta-E= -0.000264879037 Rises=F Damp=F
DIIS: error= 3.93D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.669858855286 IErMin= 5 ErrMin= 3.93D-04
ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 1.05D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.669871641347 Delta-E= -0.000012786061 Rises=F Damp=F
DIIS: error= 9.70D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.669871641347 IErMin= 6 ErrMin= 9.70D-05
ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.20D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04
Cycle 7 Pass 1 IDiag 1:
E= -262.669872996118 Delta-E= -0.000001354771 Rises=F Damp=F
DIIS: error= 4.87D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.669872996118 IErMin= 7 ErrMin= 4.87D-05
ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.52D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
Coeff-Com: 0.105D+01
Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
Coeff: 0.105D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.669873292998 Delta-E= -0.000000296881 Rises=F Damp=F
DIIS: error= 3.61D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.669873292998 IErMin= 8 ErrMin= 3.61D-05
ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 2.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
Coeff-Com: -0.538D-02 0.137D+01
Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
Coeff: -0.538D-02 0.137D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04
Cycle 9 Pass 1 IDiag 1:
E= -262.669873434520 Delta-E= -0.000000141522 Rises=F Damp=F
DIIS: error= 7.78D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.669873434520 IErMin= 9 ErrMin= 7.78D-06
ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 7.92D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
Coeff-Com: -0.710D-01-0.613D+00 0.154D+01
Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
Coeff: -0.710D-01-0.613D+00 0.154D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04
Cycle 10 Pass 1 IDiag 1:
E= -262.669873445218 Delta-E= -0.000000010698 Rises=F Damp=F
DIIS: error= 1.01D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.669873445218 IErMin=10 ErrMin= 1.01D-06
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 6.21D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05
Cycle 11 Pass 1 IDiag 1:
E= -262.669873445636 Delta-E= -0.000000000419 Rises=F Damp=F
DIIS: error= 2.12D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -262.669873445636 IErMin=11 ErrMin= 2.12D-07
ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.74D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.19D-10 OVMax= 2.40D-06
Cycle 12 Pass 1 IDiag 1:
E= -262.669873445653 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 4.31D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -262.669873445653 IErMin=12 ErrMin= 4.31D-08
ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 2.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.61D-11 OVMax= 4.36D-07
SCF Done: E(UHF) = -262.669873446 A.U. after 12 cycles
NFock= 12 Conv=0.97D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Nov 5 15:57:25 2020, MaxMem= 16106127360 cpu: 7.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.16D-04
Largest core mixing into a valence orbital is 5.37D-05
Largest valence mixing into a core orbital is 1.16D-04
Largest core mixing into a valence orbital is 5.37D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
Leave Link 801 at Thu Nov 5 15:57:25 2020, MaxMem= 16106127360 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 98 LenV= 16105668669
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
LTotAB= 23532201 MaxLAS= 15576561 LenRXY= 0
NonZer= 47676743 LenScr= 72089600 LnRSAI= 30838444
LnScr1= 46858240 LExtra= 0 Total= 185390756
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 98.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
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= 98 LenV= 16105668669
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
LTotAB= 0 MaxLAS= 15576561 LenRXY= 0
NonZer= 24144542 LenScr= 36765696 LnRSAI= 30838444
LnScr1= 46858240 LExtra= 0 Total= 126534651
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 98.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
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 = 0.4335011747D-01 E2= -0.1136422204D+00
alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00
beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00
ANorm= 0.1143498665D+01
E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.26266987345D+03 E(PMP2)= -0.26350861403D+03
Leave Link 804 at Thu Nov 5 15:57:34 2020, MaxMem= 16106127360 cpu: 61.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
CIDS: MDV= 16106127360.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.26352714933D+03
MP4(D)= -0.23459448D-01
MP4(S)= -0.77144520D-02
MP4(R+Q)= 0.24477376D-01
Time for triples= 577.91 seconds.
MP4(T)= -0.43953384D-01
E3= -0.18535299D-01 EUMP3= -0.26352714933D+03
E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03
E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03
E4(SDTQ)= -0.50649908D-01 UMP4(SDTQ)= -0.26357779923D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.26332548905D+03 E(CISD,4)= -0.26330033568D+03
Largest amplitude= 7.41D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
s+1,s+2 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
s+1 to s+3 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
s+1 to s+4 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
s+1 to s+5 0.00000 0.00000 -262.669873
s+1 to s+6 0.00000 0.00000 -262.669873
Leave Link 916 at Thu Nov 5 15:59:04 2020, MaxMem= 16106127360 cpu: 708.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
UMP5: MDV=**********.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 973326060 words of disk space.
Time for triples= 3207.61 seconds.
Disk space used for TT scratch files : 1929781125 words
E5TTaaa = 0.66338190D-05
E5TTaab = -0.14703590D-02
E5TTabb = -0.14703590D-02
E5TTbbb = 0.66338190D-05
E5TT = -0.29274503D-02
E5TQ2 = 0.11066611D-01
EQQ2 = -0.69348304D-02
EMP5QQ(I) = 0.18981921670D-02
Time for triples= 4533.02 seconds.
EMP5DT = 0.54580403203D-02
EMP5(ST+TQ(I)) = 0.33793824712D-02
EMP5DQ = 0.26574422108D-02
EMP5DD = -0.46941943382D-02
EMP5SS = -0.16122977554D-02
EMP5SD = 0.13761714972D-02
DEMP5 = 0.96670670655D-02 MP5 = -0.26356813217D+03
Pade Approximates from MP energies
[1,0] = -0.26352756819D+03
[1,1] = -0.26349791617D+03
[2,1] = -0.26357225964D+03
Leave Link 915 at Thu Nov 5 18:25:13 2020, MaxMem= 16106127360 cpu: 66010.0
(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) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1)
(A2)
Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1)
(B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1)
(A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1)
(B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1)
(B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2)
(A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1)
(B2) (B2) (B2)
Beta Orbitals:
Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1)
(A2)
Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A1)
(B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1)
(A1) (B2) (A2) (A1) (A1) (B2) (B2) (A1) (B2) (B1)
(B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1)
(B1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (A1) (B2)
(A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1)
(B2) (B2) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506
Alpha occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153
Alpha occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023
Alpha occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241
Alpha occ. eigenvalues -- -0.38244
Alpha virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400
Alpha virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228
Alpha virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544
Alpha virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767
Alpha virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639
Alpha virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580
Alpha virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690
Alpha virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467
Alpha virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497
Alpha virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247
Alpha virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792
Alpha virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270
Alpha virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264
Alpha virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698
Alpha virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459
Alpha virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512
Alpha virt. eigenvalues -- 3.31100 3.45932 3.91230
Beta occ. eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506
Beta occ. eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153
Beta occ. eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023
Beta occ. eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241
Beta occ. eigenvalues -- -0.38244
Beta virt. eigenvalues -- 0.09082 0.11722 0.17505 0.20815 0.23400
Beta virt. eigenvalues -- 0.24561 0.32680 0.37408 0.39699 0.44228
Beta virt. eigenvalues -- 0.46959 0.59200 0.60837 0.63212 0.65544
Beta virt. eigenvalues -- 0.67670 0.70742 0.71559 0.71566 0.74767
Beta virt. eigenvalues -- 0.75879 0.81035 0.82663 0.84774 0.91639
Beta virt. eigenvalues -- 0.92924 0.95512 0.96460 1.02732 1.03580
Beta virt. eigenvalues -- 1.07831 1.08743 1.11105 1.17379 1.17690
Beta virt. eigenvalues -- 1.20570 1.21280 1.24574 1.27792 1.28467
Beta virt. eigenvalues -- 1.34715 1.40788 1.42471 1.49223 1.55497
Beta virt. eigenvalues -- 1.65050 1.70018 1.73165 1.73568 1.82247
Beta virt. eigenvalues -- 1.83826 1.85323 1.87829 1.91199 1.91792
Beta virt. eigenvalues -- 1.94021 1.97829 1.97830 2.03823 2.12270
Beta virt. eigenvalues -- 2.16690 2.17451 2.18666 2.20313 2.26264
Beta virt. eigenvalues -- 2.31734 2.35971 2.38650 2.44709 2.65698
Beta virt. eigenvalues -- 2.69594 2.70103 2.70824 2.77948 2.79459
Beta virt. eigenvalues -- 2.94553 3.00320 3.00838 3.03059 3.20512
Beta virt. eigenvalues -- 3.31100 3.45932 3.91230
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (B2)--O (A1)--O (A1)--O
Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506
1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419
2 2S -0.00008 0.00024 0.00057 0.00035 0.01275
3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005
6 4PZ 0.00016 0.00004 0.00007 0.00008 0.00001
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00075 0.00211 0.00330 0.00071 -0.00033
9 5PZ 0.00098 0.00161 -0.00025 -0.00039 0.00094
10 6D 0 -0.00014 -0.00013 -0.00019 -0.00019 0.00016
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00003 -0.00005 0.00004 0.00006 0.00006
13 6D+2 -0.00010 -0.00003 0.00034 0.00011 -0.00015
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00004 -0.03148 0.03461 0.70419
16 2S -0.00008 -0.00024 -0.00057 0.00035 0.01275
17 3S -0.00065 0.00405 0.00218 0.00154 -0.00537
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00008 -0.00005 -0.00004 0.00013 -0.00005
20 4PZ 0.00016 -0.00004 -0.00007 0.00008 0.00001
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00075 0.00211 0.00330 -0.00071 0.00033
23 5PZ 0.00098 -0.00161 0.00025 -0.00039 0.00094
24 6D 0 -0.00014 0.00013 0.00019 -0.00019 0.00016
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00003 -0.00005 0.00004 -0.00006 -0.00006
27 6D+2 -0.00010 0.00003 -0.00034 0.00011 -0.00015
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00003 0.00007 0.70445 0.70427 -0.03487
30 2S -0.00020 0.00015 0.01287 0.01255 -0.00092
31 3S 0.00322 0.00371 -0.00329 -0.00392 0.00236
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00014 -0.00007 -0.00021 -0.00008 0.00002
34 4PZ 0.00004 -0.00001 -0.00023 -0.00019 -0.00004
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00251 -0.00237 -0.00072 -0.00053 -0.00103
37 5PZ -0.00093 -0.00076 -0.00238 -0.00147 0.00090
38 6D 0 -0.00021 -0.00028 0.00040 0.00032 -0.00013
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00036 -0.00032 0.00001 0.00002 0.00004
41 6D+2 -0.00019 0.00003 -0.00041 -0.00050 0.00013
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00003 -0.00007 -0.70445 0.70427 -0.03487
44 2S -0.00020 -0.00015 -0.01287 0.01255 -0.00092
45 3S 0.00322 -0.00371 0.00329 -0.00392 0.00236
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00014 -0.00007 -0.00021 0.00008 -0.00002
48 4PZ 0.00004 0.00001 0.00023 -0.00019 -0.00004
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00251 -0.00237 -0.00072 0.00053 0.00103
51 5PZ -0.00093 0.00076 0.00238 -0.00147 0.00090
52 6D 0 -0.00021 0.00028 -0.00040 0.00032 -0.00013
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00036 -0.00032 0.00001 -0.00002 -0.00004
55 6D+2 -0.00019 -0.00003 0.00041 -0.00050 0.00013
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.70521 0.70526 -0.00017 -0.00019 0.00001
58 2S 0.01189 0.01185 0.00045 0.00028 -0.00001
59 3S -0.00531 -0.00740 -0.00179 -0.00121 -0.00016
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00086 -0.00076 0.00011 0.00000 -0.00001
62 4PZ 0.00146 0.00143 0.00011 0.00004 -0.00001
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93 3PY -0.00013 0.00009 0.00036 -0.00035 0.00009
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96 2S -0.00039 -0.00064 -0.00034 0.00009 0.00078
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98 3PY -0.00005 -0.00010 -0.00013 -0.00006 0.00015
99 3PZ -0.00002 -0.00002 -0.00008 -0.00008 0.00024
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101 2S -0.00039 0.00064 0.00034 0.00009 0.00078
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103 3PY 0.00005 -0.00010 -0.00013 0.00006 -0.00015
104 3PZ -0.00002 0.00002 0.00008 -0.00008 0.00024
6 7 8 9 10
(B2)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153
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9 5PZ 0.00191 -0.01477 -0.01881 -0.01188 -0.03917
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51 5PZ -0.00062 0.00555 -0.01229 0.02767 -0.04115
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58 2S 0.00011 0.27810 0.19964 -0.11279 -0.15773
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65 5PZ -0.00025 0.03666 0.04172 0.00453 -0.00799
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72 2S -0.00011 0.27810 -0.19964 -0.11279 0.15773
73 3S 0.00093 0.23807 -0.19729 -0.09920 0.16875
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88 3PY -0.00012 -0.00626 -0.01334 -0.00445 -0.00533
89 3PZ -0.00002 -0.00234 -0.00056 0.00340 0.00477
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91 2S -0.00031 -0.00614 -0.01127 0.00030 -0.00398
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93 3PY -0.00012 0.00626 -0.01334 0.00445 -0.00533
94 3PZ 0.00002 -0.00234 0.00056 0.00340 -0.00477
95 9 H 1S -0.00057 0.01071 0.02793 0.08961 0.13586
96 2S 0.00015 0.00383 0.00647 0.00559 0.02345
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98 3PY 0.00027 -0.00049 0.00014 -0.00883 -0.00723
99 3PZ 0.00046 -0.00183 -0.00485 -0.01178 -0.01557
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101 2S -0.00015 0.00383 -0.00647 0.00559 -0.02345
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00027 0.00049 0.00014 0.00883 -0.00723
104 3PZ -0.00046 -0.00183 0.00485 -0.01178 0.01557
11 12 13 14 15
(A1)--O (A1)--O (A1)--O (B2)--O (B2)--O
Eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023
1 1 C 1S 0.05623 -0.00872 0.00742 0.05498 -0.00192
2 2S -0.11120 0.01087 -0.01602 -0.11184 -0.00173
3 3S -0.10957 0.02597 0.00824 -0.15938 -0.00394
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.11897 0.12598 0.20230 -0.06179 0.02006
6 4PZ -0.10267 0.20096 -0.18039 -0.10005 0.26362
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8 5PY 0.03702 0.04175 0.07241 -0.01064 0.03348
9 5PZ -0.00862 0.07288 -0.06876 -0.00847 0.09009
10 6D 0 0.01015 -0.00175 0.00874 -0.01158 -0.00798
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12 6D-1 -0.00343 -0.00474 -0.00645 -0.02182 0.02902
13 6D+2 0.00944 0.00039 0.00376 -0.00749 -0.00374
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.05623 -0.00872 0.00742 -0.05498 0.00192
16 2S -0.11120 0.01087 -0.01602 0.11184 0.00173
17 3S -0.10957 0.02597 0.00824 0.15938 0.00394
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.11897 -0.12598 -0.20230 -0.06179 0.02006
20 4PZ -0.10267 0.20096 -0.18039 0.10005 -0.26362
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22 5PY -0.03702 -0.04175 -0.07241 -0.01064 0.03348
23 5PZ -0.00862 0.07288 -0.06876 0.00847 -0.09009
24 6D 0 0.01015 -0.00175 0.00874 0.01158 0.00798
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26 6D-1 0.00343 0.00474 0.00645 -0.02182 0.02902
27 6D+2 0.00944 0.00039 0.00376 0.00749 0.00374
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29 3 C 1S -0.09885 -0.00774 -0.01867 -0.05210 0.03096
30 2S 0.20888 0.00851 0.03798 0.10781 -0.07437
31 3S 0.17396 0.03729 0.02129 0.12454 -0.07312
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.04431 0.20295 0.04409 0.21933 0.22946
34 4PZ -0.05635 -0.02402 0.27220 0.03327 -0.12154
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36 5PY -0.01661 0.06002 0.02334 0.06351 0.09161
37 5PZ 0.00580 -0.00223 0.06365 0.03451 -0.04850
38 6D 0 0.00898 0.00302 -0.00663 -0.02168 -0.00110
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40 6D-1 0.00514 0.00267 -0.01507 -0.01053 0.00664
41 6D+2 -0.00202 0.00619 -0.00077 -0.00937 0.00065
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45 3S 0.17396 0.03729 0.02129 -0.12454 0.07312
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47 4PY -0.04431 -0.20295 -0.04409 0.21933 0.22946
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50 5PY 0.01661 -0.06002 -0.02334 0.06351 0.09161
51 5PZ 0.00580 -0.00223 0.06365 -0.03451 0.04850
52 6D 0 0.00898 0.00302 -0.00663 0.02168 0.00110
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54 6D-1 -0.00514 -0.00267 0.01507 -0.01053 0.00664
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57 5 N 1S 0.02837 -0.02367 0.00824 0.04953 -0.01790
58 2S -0.06564 0.05464 -0.01603 -0.11268 0.04134
59 3S -0.07580 0.08329 -0.01564 -0.14910 0.06068
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62 4PZ 0.11831 -0.13676 -0.13925 -0.01683 -0.09682
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64 5PY 0.07637 0.02290 -0.09898 -0.00046 0.03135
65 5PZ 0.03699 -0.07185 -0.05390 0.00664 -0.05728
66 6D 0 0.01645 -0.01188 -0.01447 -0.00687 -0.01098
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68 6D-1 0.00818 0.01031 -0.00639 0.00240 0.00065
69 6D+2 0.01204 -0.00139 -0.01027 -0.00700 -0.00314
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71 6 N 1S 0.02837 -0.02367 0.00824 -0.04953 0.01790
72 2S -0.06564 0.05464 -0.01603 0.11268 -0.04134
73 3S -0.07580 0.08329 -0.01564 0.14910 -0.06068
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75 4PY -0.19973 -0.03012 0.23113 -0.03299 0.04371
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79 5PZ 0.03699 -0.07185 -0.05390 -0.00664 0.05728
80 6D 0 0.01645 -0.01188 -0.01447 0.00687 0.01098
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82 6D-1 -0.00818 -0.01031 0.00639 0.00240 0.00065
83 6D+2 0.01204 -0.00139 -0.01027 0.00700 0.00314
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85 7 H 1S 0.14395 0.15590 0.04543 0.24886 0.15116
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88 3PY -0.01650 -0.01446 -0.00449 -0.01876 -0.01036
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90 8 H 1S 0.14395 0.15590 0.04543 -0.24886 -0.15116
91 2S 0.02671 0.03721 0.00680 -0.07588 -0.04933
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93 3PY 0.01650 0.01446 0.00449 -0.01876 -0.01036
94 3PZ 0.00120 0.00123 0.00509 -0.00378 0.00118
95 9 H 1S -0.07947 0.18516 -0.04596 -0.17894 0.21108
96 2S -0.01730 0.04111 -0.01076 -0.06699 0.07975
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98 3PY 0.00809 -0.00808 0.00572 0.00663 -0.01159
99 3PZ 0.00642 -0.01363 0.00104 0.01123 -0.00780
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101 2S -0.01730 0.04111 -0.01076 0.06699 -0.07975
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103 3PY -0.00809 0.00808 -0.00572 0.00663 -0.01159
104 3PZ 0.00642 -0.01363 0.00104 -0.01123 0.00780
16 17 18 19 20
(A1)--O (B1)--O (A1)--O (B2)--O (B1)--O
Eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241
1 1 C 1S 0.01371 0.00000 -0.01106 0.01275 0.00000
2 2S -0.03325 0.00000 0.02270 -0.02996 0.00000
3 3S -0.03559 0.00000 0.06461 -0.01956 0.00000
4 4PX 0.00000 0.16110 0.00000 0.00000 0.31545
5 4PY 0.29028 0.00000 0.14974 -0.02785 0.00000
6 4PZ 0.09547 0.00000 -0.09050 0.11851 0.00000
7 5PX 0.00000 0.08943 0.00000 0.00000 0.23737
8 5PY 0.09687 0.00000 0.09394 -0.10018 0.00000
9 5PZ 0.04099 0.00000 -0.03332 0.09366 0.00000
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12 6D-1 0.00347 0.00000 0.00503 0.01628 0.00000
13 6D+2 0.01178 0.00000 0.00649 0.00088 0.00000
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15 2 C 1S 0.01371 0.00000 -0.01106 -0.01275 0.00000
16 2S -0.03325 0.00000 0.02270 0.02996 0.00000
17 3S -0.03559 0.00000 0.06461 0.01956 0.00000
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19 4PY -0.29028 0.00000 -0.14974 -0.02785 0.00000
20 4PZ 0.09547 0.00000 -0.09050 -0.11851 0.00000
21 5PX 0.00000 0.08943 0.00000 0.00000 0.23737
22 5PY -0.09687 0.00000 -0.09394 -0.10018 0.00000
23 5PZ 0.04099 0.00000 -0.03332 -0.09366 0.00000
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27 6D+2 0.01178 0.00000 0.00649 -0.00088 0.00000
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30 2S 0.00527 0.00000 -0.01080 0.07165 0.00000
31 3S -0.00944 0.00000 0.01156 0.06434 0.00000
32 4PX 0.00000 0.20520 0.00000 0.00000 0.04571
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50 5PY 0.04804 0.00000 0.10331 0.01359 0.00000
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54 6D-1 -0.02035 0.00000 0.00702 0.01833 0.00000
55 6D+2 0.00349 0.00000 0.01815 0.00673 0.00000
56 6D-2 0.00000 0.01907 0.00000 0.00000 0.00110
57 5 N 1S 0.01477 0.00000 -0.03204 0.06364 0.00000
58 2S -0.03950 0.00000 0.07337 -0.15214 0.00000
59 3S -0.05763 0.00000 0.10422 -0.23381 0.00000
60 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774
61 4PY -0.05817 0.00000 0.29354 -0.06397 0.00000
62 4PZ 0.21752 0.00000 -0.20312 0.36778 0.00000
63 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341
64 5PY -0.03923 0.00000 0.16674 -0.05627 0.00000
65 5PZ 0.13494 0.00000 -0.17886 0.30586 0.00000
66 6D 0 0.01240 0.00000 0.00332 0.01674 0.00000
67 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854
68 6D-1 -0.01494 0.00000 0.01749 0.01374 0.00000
69 6D+2 -0.00119 0.00000 0.01804 -0.00564 0.00000
70 6D-2 0.00000 -0.01552 0.00000 0.00000 0.01897
71 6 N 1S 0.01477 0.00000 -0.03204 -0.06364 0.00000
72 2S -0.03950 0.00000 0.07337 0.15214 0.00000
73 3S -0.05763 0.00000 0.10422 0.23381 0.00000
74 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774
75 4PY 0.05817 0.00000 -0.29354 -0.06397 0.00000
76 4PZ 0.21752 0.00000 -0.20312 -0.36778 0.00000
77 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341
78 5PY 0.03923 0.00000 -0.16674 -0.05627 0.00000
79 5PZ 0.13494 0.00000 -0.17886 -0.30586 0.00000
80 6D 0 0.01240 0.00000 0.00332 -0.01674 0.00000
81 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854
82 6D-1 0.01494 0.00000 -0.01749 0.01374 0.00000
83 6D+2 -0.00119 0.00000 0.01804 0.00564 0.00000
84 6D-2 0.00000 0.01552 0.00000 0.00000 -0.01897
85 7 H 1S -0.12576 0.00000 -0.18476 0.02420 0.00000
86 2S -0.05164 0.00000 -0.07681 -0.00874 0.00000
87 3PX 0.00000 0.00651 0.00000 0.00000 0.00216
88 3PY 0.00751 0.00000 0.00905 -0.00174 0.00000
89 3PZ -0.00430 0.00000 0.00210 -0.00842 0.00000
90 8 H 1S -0.12576 0.00000 -0.18476 -0.02420 0.00000
91 2S -0.05164 0.00000 -0.07681 0.00874 0.00000
92 3PX 0.00000 0.00651 0.00000 0.00000 0.00216
93 3PY -0.00751 0.00000 -0.00905 -0.00174 0.00000
94 3PZ -0.00430 0.00000 0.00210 0.00842 0.00000
95 9 H 1S 0.19184 0.00000 0.02347 0.08387 0.00000
96 2S 0.07612 0.00000 0.00571 0.06371 0.00000
97 3PX 0.00000 0.00531 0.00000 0.00000 0.01155
98 3PY -0.00095 0.00000 0.00396 -0.00200 0.00000
99 3PZ -0.01352 0.00000 -0.00353 -0.00151 0.00000
100 10 H 1S 0.19184 0.00000 0.02347 -0.08387 0.00000
101 2S 0.07612 0.00000 0.00571 -0.06371 0.00000
102 3PX 0.00000 0.00531 0.00000 0.00000 0.01155
103 3PY 0.00095 0.00000 -0.00396 -0.00200 0.00000
104 3PZ -0.01352 0.00000 -0.00353 0.00151 0.00000
21 22 23 24 25
(A2)--O (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- -0.38244 0.09082 0.11722 0.17505 0.20815
1 1 C 1S 0.00000 0.00000 0.00000 0.04565 0.03475
2 2S 0.00000 0.00000 0.00000 -0.04306 -0.03614
3 3S 0.00000 0.00000 0.00000 -0.92645 -0.82203
4 4PX 0.14020 0.27972 -0.16003 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.07783 -0.05036
6 4PZ 0.00000 0.00000 0.00000 -0.13477 -0.09046
7 5PX 0.10446 0.52303 -0.28890 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.32794 -0.17110
9 5PZ 0.00000 0.00000 0.00000 -0.46596 -0.62477
10 6D 0 0.00000 0.00000 0.00000 -0.00045 -0.00557
11 6D+1 -0.01862 -0.00504 -0.02570 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00442 -0.00972
13 6D+2 0.00000 0.00000 0.00000 0.00746 0.00279
14 6D-2 0.01771 0.02343 0.02791 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.04565 -0.03475
16 2S 0.00000 0.00000 0.00000 -0.04306 0.03614
17 3S 0.00000 0.00000 0.00000 -0.92645 0.82203
18 4PX -0.14020 -0.27972 -0.16003 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.07783 -0.05036
20 4PZ 0.00000 0.00000 0.00000 -0.13477 0.09046
21 5PX -0.10446 -0.52303 -0.28890 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.32794 -0.17110
23 5PZ 0.00000 0.00000 0.00000 -0.46596 0.62477
24 6D 0 0.00000 0.00000 0.00000 -0.00045 0.00557
25 6D+1 0.01862 0.00504 -0.02570 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00442 -0.00972
27 6D+2 0.00000 0.00000 0.00000 0.00746 -0.00279
28 6D-2 0.01771 0.02343 -0.02791 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.02734 0.03260
30 2S 0.00000 0.00000 0.00000 -0.02481 -0.03098
31 3S 0.00000 0.00000 0.00000 -0.50989 -0.95002
32 4PX 0.32234 0.02995 0.32982 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.08787 -0.14409
34 4PZ 0.00000 0.00000 0.00000 -0.00733 0.03239
35 5PX 0.25069 -0.01407 0.55041 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.18754 -0.63641
37 5PZ 0.00000 0.00000 0.00000 0.05773 0.18040
38 6D 0 0.00000 0.00000 0.00000 -0.00943 -0.00132
39 6D+1 -0.00797 0.04562 -0.00046 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 -0.00394 0.00685
41 6D+2 0.00000 0.00000 0.00000 0.00292 0.00832
42 6D-2 -0.01661 0.00527 0.01059 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.02734 -0.03260
44 2S 0.00000 0.00000 0.00000 -0.02481 0.03098
45 3S 0.00000 0.00000 0.00000 -0.50989 0.95002
46 4PX -0.32234 -0.02995 0.32982 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.08787 -0.14409
48 4PZ 0.00000 0.00000 0.00000 -0.00733 -0.03239
49 5PX -0.25069 0.01407 0.55041 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.18754 -0.63641
51 5PZ 0.00000 0.00000 0.00000 0.05773 -0.18040
52 6D 0 0.00000 0.00000 0.00000 -0.00943 0.00132
53 6D+1 0.00797 -0.04562 -0.00046 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00394 0.00685
55 6D+2 0.00000 0.00000 0.00000 0.00292 -0.00832
56 6D-2 -0.01661 0.00527 -0.01059 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00731 -0.01094
58 2S 0.00000 0.00000 0.00000 -0.02284 0.02760
59 3S 0.00000 0.00000 0.00000 0.01208 0.03511
60 4PX 0.20561 -0.29332 -0.17155 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.01170 -0.04190
62 4PZ 0.00000 0.00000 0.00000 -0.03284 0.01292
63 5PX 0.15678 -0.35945 -0.26601 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.04751 0.09332
65 5PZ 0.00000 0.00000 0.00000 -0.04886 0.02044
66 6D 0 0.00000 0.00000 0.00000 0.00243 0.00684
67 6D+1 0.02117 -0.01062 0.00963 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.00175 -0.00269
69 6D+2 0.00000 0.00000 0.00000 0.00362 0.00831
70 6D-2 0.01277 -0.01046 0.02631 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00731 0.01094
72 2S 0.00000 0.00000 0.00000 -0.02284 -0.02760
73 3S 0.00000 0.00000 0.00000 0.01208 -0.03511
74 4PX -0.20561 0.29332 -0.17155 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.01170 -0.04190
76 4PZ 0.00000 0.00000 0.00000 -0.03284 -0.01292
77 5PX -0.15678 0.35945 -0.26601 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 -0.04751 0.09332
79 5PZ 0.00000 0.00000 0.00000 -0.04886 -0.02044
80 6D 0 0.00000 0.00000 0.00000 0.00243 -0.00684
81 6D+1 -0.02117 0.01062 0.00963 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00175 -0.00269
83 6D+2 0.00000 0.00000 0.00000 0.00362 -0.00831
84 6D-2 0.01277 -0.01046 -0.02631 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.01715 0.01042
86 2S 0.00000 0.00000 0.00000 0.61568 1.26271
87 3PX 0.01114 0.00340 0.01768 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.00718 -0.01821
89 3PZ 0.00000 0.00000 0.00000 -0.00127 0.00317
90 8 H 1S 0.00000 0.00000 0.00000 0.01715 -0.01042
91 2S 0.00000 0.00000 0.00000 0.61568 -1.26271
92 3PX -0.01114 -0.00340 0.01768 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00718 -0.01821
94 3PZ 0.00000 0.00000 0.00000 -0.00127 -0.00317
95 9 H 1S 0.00000 0.00000 0.00000 0.03380 0.00219
96 2S 0.00000 0.00000 0.00000 1.28526 1.12041
97 3PX 0.00513 0.01395 -0.00934 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 -0.00748 -0.00866
99 3PZ 0.00000 0.00000 0.00000 -0.01287 -0.01347
100 10 H 1S 0.00000 0.00000 0.00000 0.03380 -0.00219
101 2S 0.00000 0.00000 0.00000 1.28526 -1.12041
102 3PX -0.00513 -0.01395 -0.00934 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00748 -0.00866
104 3PZ 0.00000 0.00000 0.00000 -0.01287 0.01347
26 27 28 29 30
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.23400 0.24561 0.32680 0.37408 0.39699
1 1 C 1S -0.02716 0.04531 0.00000 -0.05692 0.04107
2 2S 0.03635 -0.12737 0.00000 0.01023 -0.08989
3 3S 0.69345 0.38084 0.00000 2.46225 -0.58698
4 4PX 0.00000 0.00000 0.23689 0.00000 0.00000
5 4PY 0.05722 -0.02898 0.00000 -0.10243 0.08096
6 4PZ 0.04130 -0.07275 0.00000 -0.07347 0.06604
7 5PX 0.00000 0.00000 0.72416 0.00000 0.00000
8 5PY 0.51074 -0.84092 0.00000 -1.08018 -0.10329
9 5PZ 0.36009 -1.44955 0.00000 -0.96135 0.98727
10 6D 0 0.00091 -0.00002 0.00000 0.02535 0.01906
11 6D+1 0.00000 0.00000 0.01594 0.00000 0.00000
12 6D-1 0.01548 -0.01258 0.00000 -0.00193 0.00695
13 6D+2 -0.00176 -0.02154 0.00000 -0.01258 0.02849
14 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000
15 2 C 1S -0.02716 -0.04531 0.00000 0.05692 0.04107
16 2S 0.03635 0.12737 0.00000 -0.01023 -0.08989
17 3S 0.69345 -0.38084 0.00000 -2.46225 -0.58698
18 4PX 0.00000 0.00000 -0.23689 0.00000 0.00000
19 4PY -0.05722 -0.02898 0.00000 -0.10243 -0.08096
20 4PZ 0.04130 0.07275 0.00000 0.07347 0.06604
21 5PX 0.00000 0.00000 -0.72416 0.00000 0.00000
22 5PY -0.51074 -0.84092 0.00000 -1.08018 0.10329
23 5PZ 0.36009 1.44955 0.00000 0.96135 0.98727
24 6D 0 0.00091 0.00002 0.00000 -0.02535 0.01906
25 6D+1 0.00000 0.00000 -0.01594 0.00000 0.00000
26 6D-1 -0.01548 -0.01258 0.00000 -0.00193 -0.00695
27 6D+2 -0.00176 0.02154 0.00000 0.01258 0.02849
28 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000
29 3 C 1S 0.05896 -0.03260 0.00000 -0.01706 -0.06420
30 2S -0.07398 0.07804 0.00000 0.05056 0.00537
31 3S -1.02223 -0.22005 0.00000 -0.04402 2.08462
32 4PX 0.00000 0.00000 -0.24123 0.00000 0.00000
33 4PY -0.11925 0.09367 0.00000 -0.05948 -0.09942
34 4PZ -0.00663 0.02293 0.00000 -0.05197 0.04845
35 5PX 0.00000 0.00000 -0.67121 0.00000 0.00000
36 5PY -0.85870 1.25091 0.00000 0.07350 -1.19292
37 5PZ -0.07987 -0.07985 0.00000 -1.43428 -0.54476
38 6D 0 0.01005 -0.02011 0.00000 0.00587 0.00620
39 6D+1 0.00000 0.00000 -0.00709 0.00000 0.00000
40 6D-1 0.00489 0.00299 0.00000 -0.00959 0.00890
41 6D+2 0.01188 0.00891 0.00000 0.00874 -0.00778
42 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000
43 4 C 1S 0.05896 0.03260 0.00000 0.01706 -0.06420
44 2S -0.07398 -0.07804 0.00000 -0.05056 0.00537
45 3S -1.02223 0.22005 0.00000 0.04402 2.08462
46 4PX 0.00000 0.00000 0.24123 0.00000 0.00000
47 4PY 0.11925 0.09367 0.00000 -0.05948 0.09942
48 4PZ -0.00663 -0.02293 0.00000 0.05197 0.04845
49 5PX 0.00000 0.00000 0.67121 0.00000 0.00000
50 5PY 0.85870 1.25091 0.00000 0.07350 1.19292
51 5PZ -0.07987 0.07985 0.00000 1.43428 -0.54476
52 6D 0 0.01005 0.02011 0.00000 -0.00587 0.00620
53 6D+1 0.00000 0.00000 0.00709 0.00000 0.00000
54 6D-1 -0.00489 0.00299 0.00000 -0.00959 -0.00890
55 6D+2 0.01188 -0.00891 0.00000 -0.00874 -0.00778
56 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000
57 5 N 1S 0.00094 -0.00851 0.00000 0.07887 0.06690
58 2S 0.01766 -0.04352 0.00000 -0.10899 -0.06277
59 3S -0.13797 0.55648 0.00000 -1.21840 -1.45591
60 4PX 0.00000 0.00000 0.27737 0.00000 0.00000
61 4PY 0.02391 0.01298 0.00000 0.07951 -0.07999
62 4PZ 0.03741 -0.03578 0.00000 -0.09262 -0.09986
63 5PX 0.00000 0.00000 0.49904 0.00000 0.00000
64 5PY 0.08190 -0.10696 0.00000 -0.11675 -0.30765
65 5PZ -0.04106 0.15908 0.00000 -0.46793 -0.65925
66 6D 0 -0.00100 0.00009 0.00000 -0.02126 -0.01216
67 6D+1 0.00000 0.00000 0.00057 0.00000 0.00000
68 6D-1 -0.00855 0.00394 0.00000 -0.00755 -0.01594
69 6D+2 0.00243 -0.00885 0.00000 -0.01207 0.01730
70 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000
71 6 N 1S 0.00094 0.00851 0.00000 -0.07887 0.06690
72 2S 0.01766 0.04352 0.00000 0.10899 -0.06277
73 3S -0.13797 -0.55648 0.00000 1.21840 -1.45591
74 4PX 0.00000 0.00000 -0.27737 0.00000 0.00000
75 4PY -0.02391 0.01298 0.00000 0.07951 0.07999
76 4PZ 0.03741 0.03578 0.00000 0.09262 -0.09986
77 5PX 0.00000 0.00000 -0.49904 0.00000 0.00000
78 5PY -0.08190 -0.10696 0.00000 -0.11675 0.30765
79 5PZ -0.04106 -0.15908 0.00000 0.46793 -0.65925
80 6D 0 -0.00100 -0.00009 0.00000 0.02126 -0.01216
81 6D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
82 6D-1 0.00855 0.00394 0.00000 -0.00755 0.01594
83 6D+2 0.00243 0.00885 0.00000 0.01207 0.01730
84 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000
85 7 H 1S 0.00960 -0.03511 0.00000 -0.02070 0.01299
86 2S 1.55228 -1.39828 0.00000 -0.08450 0.38801
87 3PX 0.00000 0.00000 -0.02219 0.00000 0.00000
88 3PY -0.01900 0.00563 0.00000 -0.00526 0.00537
89 3PZ 0.00285 0.00521 0.00000 -0.01228 -0.00336
90 8 H 1S 0.00960 0.03511 0.00000 0.02070 0.01299
91 2S 1.55228 1.39828 0.00000 0.08450 0.38801
92 3PX 0.00000 0.00000 0.02219 0.00000 0.00000
93 3PY 0.01900 0.00563 0.00000 -0.00526 -0.00537
94 3PZ 0.00285 -0.00521 0.00000 0.01228 -0.00336
95 9 H 1S 0.00802 0.02839 0.00000 0.03481 0.05327
96 2S -0.94578 1.77640 0.00000 0.76074 -0.51918
97 3PX 0.00000 0.00000 0.02203 0.00000 0.00000
98 3PY 0.01207 -0.00217 0.00000 -0.00972 -0.01734
99 3PZ 0.00913 -0.00673 0.00000 0.01808 0.02101
100 10 H 1S 0.00802 -0.02839 0.00000 -0.03481 0.05327
101 2S -0.94578 -1.77640 0.00000 -0.76074 -0.51918
102 3PX 0.00000 0.00000 -0.02203 0.00000 0.00000
103 3PY -0.01207 -0.00217 0.00000 -0.00972 0.01734
104 3PZ 0.00913 0.00673 0.00000 -0.01808 0.02101
31 32 33 34 35
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.44228 0.46959 0.59200 0.60837 0.63212
1 1 C 1S -0.03679 0.01669 -0.09737 -0.02227 0.03763
2 2S 0.00474 -0.01349 0.15363 -0.23213 -0.12651
3 3S 2.10134 -1.26062 3.77405 0.94322 -0.54285
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00329 0.16445 0.03138 -0.00508 -0.34765
6 4PZ -0.09158 -0.05468 -0.12280 0.15590 0.26790
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.85817 2.59884 -2.85359 0.47156 0.40101
9 5PZ -1.16763 -1.18455 -1.43211 -0.44879 0.21269
10 6D 0 0.02377 -0.01689 -0.01541 -0.11611 0.01916
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.05357 -0.01369 -0.00627 -0.13131 0.04046
13 6D+2 -0.01561 0.01241 -0.03043 0.07205 -0.02880
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.03679 -0.01669 0.09737 -0.02227 0.03763
16 2S 0.00474 0.01349 -0.15363 -0.23213 -0.12651
17 3S 2.10134 1.26062 -3.77405 0.94322 -0.54285
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00329 0.16445 0.03138 0.00508 0.34765
20 4PZ -0.09158 0.05468 0.12280 0.15590 0.26790
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.85817 2.59884 -2.85359 -0.47156 -0.40101
23 5PZ -1.16763 1.18455 1.43211 -0.44879 0.21269
24 6D 0 0.02377 0.01689 0.01541 -0.11611 0.01916
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.05357 -0.01369 -0.00627 0.13131 -0.04046
27 6D+2 -0.01561 -0.01241 0.03043 0.07205 -0.02880
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.02943 0.02167 0.07903 -0.01167 -0.04795
30 2S -0.06036 -0.02696 0.11085 -0.23416 -0.05105
31 3S -0.99036 -1.46432 -2.85608 0.08494 0.69576
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.09341 0.06984 0.00150 0.14819 -0.00622
34 4PZ -0.17074 -0.10768 -0.06135 -0.05109 -0.23021
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.52247 -0.07776 1.97839 -0.07463 -0.64608
37 5PZ -2.00135 -1.18045 1.19389 -0.93869 0.83750
38 6D 0 -0.02753 0.05269 0.01094 0.03622 -0.09967
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00067 0.01303 -0.07191 0.08003 0.01486
41 6D+2 -0.01936 0.04325 -0.03027 0.14100 0.01669
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02943 -0.02167 -0.07903 -0.01167 -0.04795
44 2S -0.06036 0.02696 -0.11085 -0.23416 -0.05105
45 3S -0.99036 1.46432 2.85608 0.08494 0.69576
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.09341 0.06984 0.00150 -0.14819 0.00622
48 4PZ -0.17074 0.10768 0.06135 -0.05109 -0.23021
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.52247 -0.07776 1.97839 0.07463 0.64608
51 5PZ -2.00135 1.18045 -1.19389 -0.93869 0.83750
52 6D 0 -0.02753 -0.05269 -0.01094 0.03622 -0.09967
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00067 0.01303 -0.07191 -0.08003 -0.01486
55 6D+2 -0.01936 -0.04325 0.03027 0.14100 0.01669
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03530 0.06066 -0.03108 0.02633 0.01895
58 2S -0.02815 -0.09251 -0.02922 -0.02060 -0.12655
59 3S -0.94651 -1.06189 1.43331 -0.75465 0.07656
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.09673 0.22800 0.21633 -0.08137 0.06943
62 4PZ -0.01737 0.07790 0.05907 0.08054 -0.09979
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.37632 0.45442 0.95385 -0.18882 0.00862
65 5PZ -0.13907 -0.00545 1.08576 -0.24815 -0.21414
66 6D 0 -0.01379 -0.02033 0.02166 -0.03769 0.03315
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.01013 0.00853 0.02224 -0.02248 0.03468
69 6D+2 -0.00643 -0.02019 -0.03020 0.01521 0.01803
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03530 -0.06066 0.03108 0.02633 0.01895
72 2S -0.02815 0.09251 0.02922 -0.02060 -0.12655
73 3S -0.94651 1.06189 -1.43331 -0.75465 0.07656
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.09673 0.22800 0.21633 0.08137 -0.06943
76 4PZ -0.01737 -0.07790 -0.05907 0.08054 -0.09979
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.37632 0.45442 0.95385 0.18882 -0.00862
79 5PZ -0.13907 0.00545 -1.08576 -0.24815 -0.21414
80 6D 0 -0.01379 0.02033 -0.02166 -0.03769 0.03315
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.01013 0.00853 0.02224 0.02248 -0.03468
83 6D+2 -0.00643 0.02019 0.03020 0.01521 0.01803
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.07498 -0.21366 0.19197 -0.35051 -0.03305
86 2S -0.61894 0.10280 -0.50361 0.08558 0.21714
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.01215 -0.03418 0.02047 -0.08000 -0.00880
89 3PZ -0.00800 0.00661 -0.03206 0.01778 0.03401
90 8 H 1S 0.07498 0.21366 -0.19197 -0.35051 -0.03305
91 2S -0.61894 -0.10280 0.50361 0.08558 0.21714
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01215 -0.03418 0.02047 0.08000 0.00880
94 3PZ -0.00800 -0.00661 0.03206 0.01778 0.03401
95 9 H 1S 0.21544 -0.09847 -0.10191 -0.42264 0.20706
96 2S 0.17164 -0.10382 1.11488 0.39057 -0.37930
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.02730 -0.00524 0.00467 -0.04316 0.03885
99 3PZ 0.02138 -0.01620 -0.02933 -0.08298 0.02379
100 10 H 1S 0.21544 0.09847 0.10191 -0.42264 0.20706
101 2S 0.17164 0.10382 -1.11488 0.39057 -0.37930
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.02730 -0.00524 0.00467 0.04316 -0.03885
104 3PZ 0.02138 0.01620 0.02933 -0.08298 0.02379
36 37 38 39 40
(B1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.65544 0.67670 0.70742 0.71559 0.71566
1 1 C 1S 0.00000 0.04585 0.00000 -0.08334 -0.03626
2 2S 0.00000 -0.00542 0.00000 -0.01079 -0.36687
3 3S 0.00000 -2.87238 0.00000 1.11040 -0.23246
4 4PX 0.52278 0.00000 -0.33430 0.00000 0.00000
5 4PY 0.00000 -0.14395 0.00000 -0.25663 0.33712
6 4PZ 0.00000 0.04357 0.00000 0.29514 0.00107
7 5PX -0.41572 0.00000 0.38220 0.00000 0.00000
8 5PY 0.00000 -1.44045 0.00000 -0.56953 -0.63979
9 5PZ 0.00000 3.37109 0.00000 -0.99523 0.03309
10 6D 0 0.00000 -0.00719 0.00000 -0.05970 -0.09323
11 6D+1 -0.06869 0.00000 0.08773 0.00000 0.00000
12 6D-1 0.00000 0.03111 0.00000 -0.02176 0.08761
13 6D+2 0.00000 0.02901 0.00000 0.14358 0.13696
14 6D-2 -0.05117 0.00000 -0.04775 0.00000 0.00000
15 2 C 1S 0.00000 -0.04585 0.00000 0.08334 -0.03626
16 2S 0.00000 0.00542 0.00000 0.01079 -0.36687
17 3S 0.00000 2.87238 0.00000 -1.11040 -0.23246
18 4PX 0.52278 0.00000 0.33430 0.00000 0.00000
19 4PY 0.00000 -0.14395 0.00000 -0.25663 -0.33712
20 4PZ 0.00000 -0.04357 0.00000 -0.29514 0.00107
21 5PX -0.41572 0.00000 -0.38220 0.00000 0.00000
22 5PY 0.00000 -1.44045 0.00000 -0.56953 0.63979
23 5PZ 0.00000 -3.37109 0.00000 0.99523 0.03309
24 6D 0 0.00000 0.00719 0.00000 0.05970 -0.09323
25 6D+1 -0.06869 0.00000 -0.08773 0.00000 0.00000
26 6D-1 0.00000 0.03111 0.00000 -0.02176 -0.08761
27 6D+2 0.00000 -0.02901 0.00000 -0.14358 0.13696
28 6D-2 0.05117 0.00000 -0.04775 0.00000 0.00000
29 3 C 1S 0.00000 -0.07539 0.00000 -0.01442 0.03001
30 2S 0.00000 0.11369 0.00000 -0.28529 -0.22188
31 3S 0.00000 2.83806 0.00000 -0.11180 0.23790
32 4PX 0.43230 0.00000 -0.59478 0.00000 0.00000
33 4PY 0.00000 0.01367 0.00000 0.15661 0.02148
34 4PZ 0.00000 -0.02535 0.00000 -0.24456 -0.37696
35 5PX -0.36926 0.00000 0.68474 0.00000 0.00000
36 5PY 0.00000 -1.80882 0.00000 0.11061 0.05817
37 5PZ 0.00000 3.16755 0.00000 0.12040 0.90159
38 6D 0 0.00000 0.03662 0.00000 -0.02599 -0.00508
39 6D+1 0.03971 0.00000 -0.03469 0.00000 0.00000
40 6D-1 0.00000 -0.07488 0.00000 -0.00175 -0.07538
41 6D+2 0.00000 0.04937 0.00000 0.09967 -0.04248
42 6D-2 -0.04070 0.00000 0.08124 0.00000 0.00000
43 4 C 1S 0.00000 0.07539 0.00000 0.01442 0.03001
44 2S 0.00000 -0.11369 0.00000 0.28529 -0.22188
45 3S 0.00000 -2.83806 0.00000 0.11180 0.23790
46 4PX 0.43230 0.00000 0.59478 0.00000 0.00000
47 4PY 0.00000 0.01367 0.00000 0.15661 -0.02148
48 4PZ 0.00000 0.02535 0.00000 0.24456 -0.37696
49 5PX -0.36926 0.00000 -0.68474 0.00000 0.00000
50 5PY 0.00000 -1.80882 0.00000 0.11061 -0.05817
51 5PZ 0.00000 -3.16755 0.00000 -0.12040 0.90159
52 6D 0 0.00000 -0.03662 0.00000 0.02599 -0.00508
53 6D+1 0.03971 0.00000 0.03469 0.00000 0.00000
54 6D-1 0.00000 -0.07488 0.00000 -0.00175 0.07538
55 6D+2 0.00000 -0.04937 0.00000 -0.09967 -0.04248
56 6D-2 0.04070 0.00000 0.08124 0.00000 0.00000
57 5 N 1S 0.00000 0.05705 0.00000 -0.00704 -0.00344
58 2S 0.00000 -0.11869 0.00000 -0.02344 -0.00909
59 3S 0.00000 -0.79469 0.00000 0.34020 0.43420
60 4PX 0.06427 0.00000 0.00094 0.00000 0.00000
61 4PY 0.00000 0.30604 0.00000 -0.06620 0.05475
62 4PZ 0.00000 -0.13876 0.00000 -0.05762 -0.08147
63 5PX 0.04575 0.00000 -0.10172 0.00000 0.00000
64 5PY 0.00000 1.71422 0.00000 -0.27095 0.07441
65 5PZ 0.00000 -0.00029 0.00000 -0.01958 0.03578
66 6D 0 0.00000 0.00837 0.00000 -0.00690 0.02811
67 6D+1 0.01649 0.00000 -0.03601 0.00000 0.00000
68 6D-1 0.00000 0.02646 0.00000 0.01149 0.02601
69 6D+2 0.00000 -0.01686 0.00000 0.00079 -0.00749
70 6D-2 0.01275 0.00000 -0.00457 0.00000 0.00000
71 6 N 1S 0.00000 -0.05705 0.00000 0.00704 -0.00344
72 2S 0.00000 0.11869 0.00000 0.02344 -0.00909
73 3S 0.00000 0.79469 0.00000 -0.34020 0.43420
74 4PX 0.06427 0.00000 -0.00094 0.00000 0.00000
75 4PY 0.00000 0.30604 0.00000 -0.06620 -0.05475
76 4PZ 0.00000 0.13876 0.00000 0.05762 -0.08147
77 5PX 0.04575 0.00000 0.10172 0.00000 0.00000
78 5PY 0.00000 1.71422 0.00000 -0.27095 -0.07441
79 5PZ 0.00000 0.00029 0.00000 0.01958 0.03578
80 6D 0 0.00000 -0.00837 0.00000 0.00690 0.02811
81 6D+1 0.01649 0.00000 0.03601 0.00000 0.00000
82 6D-1 0.00000 0.02646 0.00000 0.01149 -0.02601
83 6D+2 0.00000 0.01686 0.00000 -0.00079 -0.00749
84 6D-2 -0.01275 0.00000 -0.00457 0.00000 0.00000
85 7 H 1S 0.00000 -0.15478 0.00000 -0.16841 0.28039
86 2S 0.00000 1.15447 0.00000 0.00866 -0.19947
87 3PX 0.01707 0.00000 -0.00355 0.00000 0.00000
88 3PY 0.00000 -0.05451 0.00000 -0.04869 0.05046
89 3PZ 0.00000 -0.00340 0.00000 0.00969 -0.03317
90 8 H 1S 0.00000 0.15478 0.00000 0.16841 0.28039
91 2S 0.00000 -1.15447 0.00000 -0.00866 -0.19947
92 3PX 0.01707 0.00000 0.00355 0.00000 0.00000
93 3PY 0.00000 -0.05451 0.00000 -0.04869 -0.05046
94 3PZ 0.00000 0.00340 0.00000 -0.00969 -0.03317
95 9 H 1S 0.00000 0.06171 0.00000 -0.39231 -0.10459
96 2S 0.00000 -0.86337 0.00000 0.75243 0.02687
97 3PX 0.01026 0.00000 0.00399 0.00000 0.00000
98 3PY 0.00000 0.00715 0.00000 -0.08550 -0.00549
99 3PZ 0.00000 0.01884 0.00000 -0.07283 -0.04866
100 10 H 1S 0.00000 -0.06171 0.00000 0.39231 -0.10459
101 2S 0.00000 0.86337 0.00000 -0.75243 0.02687
102 3PX 0.01026 0.00000 -0.00399 0.00000 0.00000
103 3PY 0.00000 0.00715 0.00000 -0.08550 0.00549
104 3PZ 0.00000 -0.01884 0.00000 0.07283 -0.04866
41 42 43 44 45
(B1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.74767 0.75879 0.81035 0.82663 0.84774
1 1 C 1S 0.00000 -0.01255 0.00399 0.00000 0.01548
2 2S 0.00000 0.17164 0.00989 0.00000 -0.15568
3 3S 0.00000 0.04703 -1.82362 0.00000 -0.60234
4 4PX 0.42664 0.00000 0.00000 -0.65717 0.00000
5 4PY 0.00000 0.03740 -0.28962 0.00000 -0.10008
6 4PZ 0.00000 -0.05009 -0.16482 0.00000 -0.42348
7 5PX -0.64666 0.00000 0.00000 1.41153 0.00000
8 5PY 0.00000 -0.14776 2.62156 0.00000 0.13373
9 5PZ 0.00000 -0.21569 0.18936 0.00000 1.64875
10 6D 0 0.00000 0.01899 0.11726 0.00000 -0.04744
11 6D+1 0.00188 0.00000 0.00000 -0.02180 0.00000
12 6D-1 0.00000 -0.01988 0.07543 0.00000 0.20268
13 6D+2 0.00000 0.00994 0.15903 0.00000 0.00690
14 6D-2 -0.10792 0.00000 0.00000 -0.04684 0.00000
15 2 C 1S 0.00000 -0.01255 -0.00399 0.00000 0.01548
16 2S 0.00000 0.17164 -0.00989 0.00000 -0.15568
17 3S 0.00000 0.04703 1.82362 0.00000 -0.60234
18 4PX 0.42664 0.00000 0.00000 0.65717 0.00000
19 4PY 0.00000 -0.03740 -0.28962 0.00000 0.10008
20 4PZ 0.00000 -0.05009 0.16482 0.00000 -0.42348
21 5PX -0.64666 0.00000 0.00000 -1.41153 0.00000
22 5PY 0.00000 0.14776 2.62156 0.00000 -0.13373
23 5PZ 0.00000 -0.21569 -0.18936 0.00000 1.64875
24 6D 0 0.00000 0.01899 -0.11726 0.00000 -0.04744
25 6D+1 0.00188 0.00000 0.00000 0.02180 0.00000
26 6D-1 0.00000 0.01988 0.07543 0.00000 -0.20268
27 6D+2 0.00000 0.00994 -0.15903 0.00000 0.00690
28 6D-2 0.10792 0.00000 0.00000 -0.04684 0.00000
29 3 C 1S 0.00000 -0.03285 0.00912 0.00000 -0.01117
30 2S 0.00000 0.53987 -0.07110 0.00000 -0.06241
31 3S 0.00000 -0.62581 -0.04670 0.00000 1.05841
32 4PX -0.55225 0.00000 0.00000 0.38137 0.00000
33 4PY 0.00000 -0.30880 -0.33728 0.00000 0.38201
34 4PZ 0.00000 -0.38717 -0.28196 0.00000 -0.10609
35 5PX 0.84511 0.00000 0.00000 -0.82930 0.00000
36 5PY 0.00000 0.64009 0.40948 0.00000 -1.33734
37 5PZ 0.00000 0.12124 -0.28087 0.00000 0.89778
38 6D 0 0.00000 0.00115 -0.14510 0.00000 0.12516
39 6D+1 0.05734 0.00000 0.00000 -0.07459 0.00000
40 6D-1 0.00000 -0.10202 -0.12987 0.00000 -0.08591
41 6D+2 0.00000 0.09503 -0.09661 0.00000 0.08725
42 6D-2 -0.00654 0.00000 0.00000 0.01690 0.00000
43 4 C 1S 0.00000 -0.03285 -0.00912 0.00000 -0.01117
44 2S 0.00000 0.53987 0.07110 0.00000 -0.06241
45 3S 0.00000 -0.62581 0.04670 0.00000 1.05841
46 4PX -0.55225 0.00000 0.00000 -0.38137 0.00000
47 4PY 0.00000 0.30880 -0.33728 0.00000 -0.38201
48 4PZ 0.00000 -0.38717 0.28196 0.00000 -0.10609
49 5PX 0.84511 0.00000 0.00000 0.82930 0.00000
50 5PY 0.00000 -0.64009 0.40948 0.00000 1.33734
51 5PZ 0.00000 0.12124 0.28087 0.00000 0.89778
52 6D 0 0.00000 0.00115 0.14510 0.00000 0.12516
53 6D+1 0.05734 0.00000 0.00000 0.07459 0.00000
54 6D-1 0.00000 0.10202 -0.12987 0.00000 0.08591
55 6D+2 0.00000 0.09503 0.09661 0.00000 0.08725
56 6D-2 0.00654 0.00000 0.00000 0.01690 0.00000
57 5 N 1S 0.00000 0.02443 0.02545 0.00000 -0.00361
58 2S 0.00000 0.03271 -0.13233 0.00000 0.09847
59 3S 0.00000 0.10612 0.15252 0.00000 -0.13649
60 4PX -0.10387 0.00000 0.00000 0.06106 0.00000
61 4PY 0.00000 -0.19958 0.03036 0.00000 -0.05558
62 4PZ 0.00000 -0.11154 -0.16830 0.00000 -0.00015
63 5PX -0.05194 0.00000 0.00000 0.05393 0.00000
64 5PY 0.00000 -0.10947 -0.10506 0.00000 0.18570
65 5PZ 0.00000 0.03596 -0.03708 0.00000 -0.03388
66 6D 0 0.00000 0.04714 0.03451 0.00000 -0.04922
67 6D+1 -0.03339 0.00000 0.00000 0.02768 0.00000
68 6D-1 0.00000 0.12160 0.02135 0.00000 0.02205
69 6D+2 0.00000 -0.05348 -0.03111 0.00000 -0.01089
70 6D-2 -0.00719 0.00000 0.00000 0.00279 0.00000
71 6 N 1S 0.00000 0.02443 -0.02545 0.00000 -0.00361
72 2S 0.00000 0.03271 0.13233 0.00000 0.09847
73 3S 0.00000 0.10612 -0.15252 0.00000 -0.13649
74 4PX -0.10387 0.00000 0.00000 -0.06106 0.00000
75 4PY 0.00000 0.19958 0.03036 0.00000 0.05558
76 4PZ 0.00000 -0.11154 0.16830 0.00000 -0.00015
77 5PX -0.05194 0.00000 0.00000 -0.05393 0.00000
78 5PY 0.00000 0.10947 -0.10506 0.00000 -0.18570
79 5PZ 0.00000 0.03596 0.03708 0.00000 -0.03388
80 6D 0 0.00000 0.04714 -0.03451 0.00000 -0.04922
81 6D+1 -0.03339 0.00000 0.00000 -0.02768 0.00000
82 6D-1 0.00000 -0.12160 0.02135 0.00000 -0.02205
83 6D+2 0.00000 -0.05348 0.03111 0.00000 -0.01089
84 6D-2 0.00719 0.00000 0.00000 0.00279 0.00000
85 7 H 1S 0.00000 -0.26238 0.21936 0.00000 -0.24217
86 2S 0.00000 0.08744 -0.78108 0.00000 1.01199
87 3PX -0.01341 0.00000 0.00000 0.00212 0.00000
88 3PY 0.00000 -0.04288 0.12669 0.00000 -0.12716
89 3PZ 0.00000 -0.05793 -0.01510 0.00000 0.00795
90 8 H 1S 0.00000 -0.26238 -0.21936 0.00000 -0.24217
91 2S 0.00000 0.08744 0.78108 0.00000 1.01199
92 3PX -0.01341 0.00000 0.00000 -0.00212 0.00000
93 3PY 0.00000 0.04288 0.12669 0.00000 0.12716
94 3PZ 0.00000 -0.05793 0.01510 0.00000 0.00795
95 9 H 1S 0.00000 -0.06339 0.04206 0.00000 0.10531
96 2S 0.00000 0.17722 -0.94491 0.00000 -1.20826
97 3PX -0.00918 0.00000 0.00000 0.00518 0.00000
98 3PY 0.00000 0.00231 0.05552 0.00000 0.06292
99 3PZ 0.00000 -0.02135 0.04824 0.00000 0.12587
100 10 H 1S 0.00000 -0.06339 -0.04206 0.00000 0.10531
101 2S 0.00000 0.17722 0.94491 0.00000 -1.20826
102 3PX -0.00918 0.00000 0.00000 -0.00518 0.00000
103 3PY 0.00000 -0.00231 0.05552 0.00000 -0.06292
104 3PZ 0.00000 -0.02135 -0.04824 0.00000 0.12587
46 47 48 49 50
(A1)--V (B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.91639 0.92924 0.95512 0.96460 1.02732
1 1 C 1S 0.00253 0.00615 -0.02118 -0.00490 -0.00412
2 2S -0.36487 -0.10207 -0.09568 -0.49706 -0.23588
3 3S 0.76647 0.88127 -1.08945 1.73169 2.56580
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.01323 -0.17468 -0.40594 -0.21235 0.00551
6 4PZ 0.14623 0.31922 -0.42647 -0.26600 -0.08242
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.28170 -0.28709 1.46379 0.72345 -1.23228
9 5PZ -0.70042 -0.82063 2.31774 0.60139 -0.27087
10 6D 0 0.10460 0.09537 0.01587 0.04600 0.00378
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.01200 -0.07044 -0.00397 0.07877 0.04974
13 6D+2 0.03289 0.00964 0.12106 0.01028 -0.02908
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00253 -0.00615 0.02118 -0.00490 0.00412
16 2S -0.36487 0.10207 0.09568 -0.49706 0.23588
17 3S 0.76647 -0.88127 1.08945 1.73169 -2.56580
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.01323 -0.17468 -0.40594 0.21235 0.00551
20 4PZ 0.14623 -0.31922 0.42647 -0.26600 0.08242
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.28170 -0.28709 1.46379 -0.72345 -1.23228
23 5PZ -0.70042 0.82063 -2.31774 0.60139 0.27087
24 6D 0 0.10460 -0.09537 -0.01587 0.04600 -0.00378
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.01200 -0.07044 -0.00397 -0.07877 0.04974
27 6D+2 0.03289 -0.00964 -0.12106 0.01028 0.02908
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02054 0.00427 0.02612 -0.00600 -0.00520
30 2S -0.19653 -0.22776 -0.25243 -0.46337 -0.60866
31 3S -1.01460 0.10451 1.26386 1.32347 0.33970
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.07438 -0.31685 0.35434 -0.41144 -0.11769
34 4PZ 0.19407 0.36720 0.18315 0.01932 0.22358
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 1.18696 1.17389 -1.35781 0.85295 2.01748
37 5PZ 0.10474 -0.27259 -0.07217 -0.64572 -0.48877
38 6D 0 -0.15561 -0.10300 0.06223 -0.08508 0.04833
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.09289 0.18652 0.03587 0.02318 -0.07559
41 6D+2 0.10435 -0.08655 -0.05044 -0.11130 0.17785
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02054 -0.00427 -0.02612 -0.00600 0.00520
44 2S -0.19653 0.22776 0.25243 -0.46337 0.60866
45 3S -1.01460 -0.10451 -1.26386 1.32347 -0.33970
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.07438 -0.31685 0.35434 0.41144 -0.11769
48 4PZ 0.19407 -0.36720 -0.18315 0.01932 -0.22358
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -1.18696 1.17389 -1.35781 -0.85295 2.01748
51 5PZ 0.10474 0.27259 0.07217 -0.64572 0.48877
52 6D 0 -0.15561 0.10300 -0.06223 -0.08508 -0.04833
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.09289 0.18652 0.03587 -0.02318 -0.07559
55 6D+2 0.10435 0.08655 0.05044 -0.11130 -0.17785
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.03087 0.02201 -0.01789 0.00574 -0.04694
58 2S 0.12776 -0.04016 0.17236 -0.04838 0.02305
59 3S 0.89476 -0.53598 -0.84768 -0.31021 1.58196
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.07611 0.12909 -0.02975 -0.02637 0.24730
62 4PZ -0.45705 0.27832 0.27660 0.12508 -0.26862
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.35391 0.65680 0.24903 -0.24939 -1.34906
65 5PZ 0.93600 -0.21926 -0.19849 -0.13338 1.06373
66 6D 0 -0.00783 -0.00819 -0.04353 0.00992 -0.06381
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.03607 -0.02828 -0.01753 -0.01920 -0.01963
69 6D+2 -0.04046 0.01525 0.03610 0.00498 -0.03469
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.03087 -0.02201 0.01789 0.00574 0.04694
72 2S 0.12776 0.04016 -0.17236 -0.04838 -0.02305
73 3S 0.89476 0.53598 0.84768 -0.31021 -1.58196
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.07611 0.12909 -0.02975 0.02637 0.24730
76 4PZ -0.45705 -0.27832 -0.27660 0.12508 0.26862
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.35391 0.65680 0.24903 0.24939 -1.34906
79 5PZ 0.93600 0.21926 0.19849 -0.13338 -1.06373
80 6D 0 -0.00783 0.00819 0.04353 0.00992 0.06381
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.03607 -0.02828 -0.01753 0.01920 -0.01963
83 6D+2 -0.04046 -0.01525 -0.03610 0.00498 0.03469
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.19618 -0.04526 0.01012 -0.05541 -0.32987
86 2S -0.44607 -0.97126 0.51842 -1.07473 -0.95730
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00098 0.12191 -0.03390 0.16963 0.03715
89 3PZ -0.01627 0.05644 0.03435 0.00819 0.01725
90 8 H 1S -0.19618 0.04526 -0.01012 -0.05541 0.32987
91 2S -0.44607 0.97126 -0.51842 -1.07473 0.95730
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00098 0.12191 -0.03390 -0.16963 0.03715
94 3PZ -0.01627 -0.05644 -0.03435 0.00819 -0.01725
95 9 H 1S 0.14555 -0.06017 -0.14164 -0.21350 0.06716
96 2S 0.12024 0.39258 -1.42352 -0.89465 0.04352
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00218 -0.06648 0.03615 0.07051 0.02860
99 3PZ 0.03590 0.00077 0.11657 0.10696 0.06666
100 10 H 1S 0.14555 0.06017 0.14164 -0.21350 -0.06716
101 2S 0.12024 -0.39258 1.42352 -0.89465 -0.04352
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00218 -0.06648 0.03615 -0.07051 0.02860
104 3PZ 0.03590 -0.00077 -0.11657 0.10696 -0.06666
51 52 53 54 55
(B1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 1.03580 1.07831 1.08743 1.11105 1.17379
1 1 C 1S 0.00000 0.00116 0.00000 0.01850 0.00000
2 2S 0.00000 -0.40017 0.00000 0.78027 0.00000
3 3S 0.00000 0.32481 0.00000 -2.62878 0.00000
4 4PX -0.15390 0.00000 0.09875 0.00000 -0.03982
5 4PY 0.00000 0.35294 0.00000 0.07115 0.00000
6 4PZ 0.00000 -0.21674 0.00000 -0.05018 0.00000
7 5PX 0.17186 0.00000 -0.00335 0.00000 0.30171
8 5PY 0.00000 -2.51522 0.00000 -0.75937 0.00000
9 5PZ 0.00000 2.99169 0.00000 0.79743 0.00000
10 6D 0 0.00000 -0.26059 0.00000 -0.09536 0.00000
11 6D+1 -0.22926 0.00000 0.25266 0.00000 0.05363
12 6D-1 0.00000 0.05958 0.00000 0.11006 0.00000
13 6D+2 0.00000 -0.07634 0.00000 -0.08919 0.00000
14 6D-2 -0.10804 0.00000 0.12563 0.00000 -0.01460
15 2 C 1S 0.00000 -0.00116 0.00000 0.01850 0.00000
16 2S 0.00000 0.40017 0.00000 0.78027 0.00000
17 3S 0.00000 -0.32481 0.00000 -2.62878 0.00000
18 4PX -0.15390 0.00000 0.09875 0.00000 0.03982
19 4PY 0.00000 0.35294 0.00000 -0.07115 0.00000
20 4PZ 0.00000 0.21674 0.00000 -0.05018 0.00000
21 5PX 0.17186 0.00000 -0.00335 0.00000 -0.30171
22 5PY 0.00000 -2.51522 0.00000 0.75937 0.00000
23 5PZ 0.00000 -2.99169 0.00000 0.79743 0.00000
24 6D 0 0.00000 0.26059 0.00000 -0.09536 0.00000
25 6D+1 -0.22926 0.00000 0.25266 0.00000 -0.05363
26 6D-1 0.00000 0.05958 0.00000 -0.11006 0.00000
27 6D+2 0.00000 0.07634 0.00000 -0.08919 0.00000
28 6D-2 0.10804 0.00000 -0.12563 0.00000 -0.01460
29 3 C 1S 0.00000 -0.01424 0.00000 -0.02108 0.00000
30 2S 0.00000 -0.60927 0.00000 -0.82801 0.00000
31 3S 0.00000 4.71745 0.00000 3.39454 0.00000
32 4PX 0.08753 0.00000 0.13061 0.00000 0.08613
33 4PY 0.00000 -0.12902 0.00000 -0.08710 0.00000
34 4PZ 0.00000 -0.29057 0.00000 -0.10928 0.00000
35 5PX -0.35882 0.00000 -0.29534 0.00000 -0.55259
36 5PY 0.00000 -1.14352 0.00000 0.09737 0.00000
37 5PZ 0.00000 1.53981 0.00000 0.67321 0.00000
38 6D 0 0.00000 0.06909 0.00000 0.12438 0.00000
39 6D+1 0.08167 0.00000 0.04915 0.00000 0.00626
40 6D-1 0.00000 0.02295 0.00000 -0.09261 0.00000
41 6D+2 0.00000 -0.04958 0.00000 0.07121 0.00000
42 6D-2 -0.20208 0.00000 0.25107 0.00000 0.08170
43 4 C 1S 0.00000 0.01424 0.00000 -0.02108 0.00000
44 2S 0.00000 0.60927 0.00000 -0.82801 0.00000
45 3S 0.00000 -4.71745 0.00000 3.39454 0.00000
46 4PX 0.08753 0.00000 0.13061 0.00000 -0.08613
47 4PY 0.00000 -0.12902 0.00000 0.08710 0.00000
48 4PZ 0.00000 0.29057 0.00000 -0.10928 0.00000
49 5PX -0.35882 0.00000 -0.29534 0.00000 0.55259
50 5PY 0.00000 -1.14352 0.00000 -0.09737 0.00000
51 5PZ 0.00000 -1.53981 0.00000 0.67321 0.00000
52 6D 0 0.00000 -0.06909 0.00000 0.12438 0.00000
53 6D+1 0.08167 0.00000 0.04915 0.00000 -0.00626
54 6D-1 0.00000 0.02295 0.00000 0.09261 0.00000
55 6D+2 0.00000 0.04958 0.00000 0.07121 0.00000
56 6D-2 0.20208 0.00000 -0.25107 0.00000 0.08170
57 5 N 1S 0.00000 0.03426 0.00000 -0.00155 0.00000
58 2S 0.00000 -0.04475 0.00000 0.01750 0.00000
59 3S 0.00000 -0.81474 0.00000 -0.52761 0.00000
60 4PX -0.52514 0.00000 -0.46195 0.00000 -0.70634
61 4PY 0.00000 0.06388 0.00000 0.18785 0.00000
62 4PZ 0.00000 0.19153 0.00000 -0.12563 0.00000
63 5PX 0.53573 0.00000 0.56660 0.00000 1.29700
64 5PY 0.00000 0.01130 0.00000 -0.50750 0.00000
65 5PZ 0.00000 -1.14646 0.00000 -0.02189 0.00000
66 6D 0 0.00000 -0.01203 0.00000 -0.05540 0.00000
67 6D+1 0.00457 0.00000 -0.05870 0.00000 -0.02651
68 6D-1 0.00000 0.00170 0.00000 0.03072 0.00000
69 6D+2 0.00000 0.00648 0.00000 0.07799 0.00000
70 6D-2 0.01398 0.00000 0.06400 0.00000 0.00406
71 6 N 1S 0.00000 -0.03426 0.00000 -0.00155 0.00000
72 2S 0.00000 0.04475 0.00000 0.01750 0.00000
73 3S 0.00000 0.81474 0.00000 -0.52761 0.00000
74 4PX -0.52514 0.00000 -0.46195 0.00000 0.70634
75 4PY 0.00000 0.06388 0.00000 -0.18785 0.00000
76 4PZ 0.00000 -0.19153 0.00000 -0.12563 0.00000
77 5PX 0.53573 0.00000 0.56660 0.00000 -1.29700
78 5PY 0.00000 0.01130 0.00000 0.50750 0.00000
79 5PZ 0.00000 1.14646 0.00000 -0.02189 0.00000
80 6D 0 0.00000 0.01203 0.00000 -0.05540 0.00000
81 6D+1 0.00457 0.00000 -0.05870 0.00000 0.02651
82 6D-1 0.00000 0.00170 0.00000 -0.03072 0.00000
83 6D+2 0.00000 -0.00648 0.00000 0.07799 0.00000
84 6D-2 -0.01398 0.00000 -0.06400 0.00000 0.00406
85 7 H 1S 0.00000 0.10900 0.00000 -0.20681 0.00000
86 2S 0.00000 -0.00633 0.00000 -0.49758 0.00000
87 3PX -0.10960 0.00000 0.07706 0.00000 -0.04111
88 3PY 0.00000 0.13095 0.00000 0.08832 0.00000
89 3PZ 0.00000 -0.00804 0.00000 0.01472 0.00000
90 8 H 1S 0.00000 -0.10900 0.00000 -0.20681 0.00000
91 2S 0.00000 0.00633 0.00000 -0.49758 0.00000
92 3PX -0.10960 0.00000 0.07706 0.00000 0.04111
93 3PY 0.00000 0.13095 0.00000 -0.08832 0.00000
94 3PZ 0.00000 0.00804 0.00000 0.01472 0.00000
95 9 H 1S 0.00000 -0.24690 0.00000 0.03534 0.00000
96 2S 0.00000 -0.42836 0.00000 0.24284 0.00000
97 3PX -0.09734 0.00000 0.13656 0.00000 0.07467
98 3PY 0.00000 0.02911 0.00000 -0.04498 0.00000
99 3PZ 0.00000 -0.00320 0.00000 -0.06966 0.00000
100 10 H 1S 0.00000 0.24690 0.00000 0.03534 0.00000
101 2S 0.00000 0.42836 0.00000 0.24284 0.00000
102 3PX -0.09734 0.00000 0.13656 0.00000 -0.07467
103 3PY 0.00000 0.02911 0.00000 0.04498 0.00000
104 3PZ 0.00000 0.00320 0.00000 -0.06966 0.00000
56 57 58 59 60
(B1)--V (A1)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 1.17690 1.20570 1.21280 1.24574 1.27792
1 1 C 1S 0.00000 -0.01173 -0.01773 0.00000 -0.01020
2 2S 0.00000 -0.07584 -0.26145 0.00000 -0.78456
3 3S 0.00000 1.91090 2.98349 0.00000 1.95076
4 4PX 0.05869 0.00000 0.00000 0.14108 0.00000
5 4PY 0.00000 -0.17699 0.03156 0.00000 0.02288
6 4PZ 0.00000 -0.13973 -0.16890 0.00000 0.11048
7 5PX -0.02831 0.00000 0.00000 -0.17653 0.00000
8 5PY 0.00000 1.66798 -2.13489 0.00000 1.49598
9 5PZ 0.00000 0.68755 1.16367 0.00000 0.79015
10 6D 0 0.00000 -0.00965 0.01523 0.00000 -0.07077
11 6D+1 -0.15591 0.00000 0.00000 0.24978 0.00000
12 6D-1 0.00000 -0.07293 -0.05854 0.00000 -0.15423
13 6D+2 0.00000 -0.05454 -0.08359 0.00000 -0.01342
14 6D-2 0.40182 0.00000 0.00000 0.06929 0.00000
15 2 C 1S 0.00000 -0.01173 0.01773 0.00000 0.01020
16 2S 0.00000 -0.07584 0.26145 0.00000 0.78456
17 3S 0.00000 1.91090 -2.98349 0.00000 -1.95076
18 4PX 0.05869 0.00000 0.00000 -0.14108 0.00000
19 4PY 0.00000 0.17699 0.03156 0.00000 0.02288
20 4PZ 0.00000 -0.13973 0.16890 0.00000 -0.11048
21 5PX -0.02831 0.00000 0.00000 0.17653 0.00000
22 5PY 0.00000 -1.66798 -2.13489 0.00000 1.49598
23 5PZ 0.00000 0.68755 -1.16367 0.00000 -0.79015
24 6D 0 0.00000 -0.00965 -0.01523 0.00000 0.07077
25 6D+1 -0.15591 0.00000 0.00000 -0.24978 0.00000
26 6D-1 0.00000 0.07293 -0.05854 0.00000 -0.15423
27 6D+2 0.00000 -0.05454 0.08359 0.00000 0.01342
28 6D-2 -0.40182 0.00000 0.00000 0.06929 0.00000
29 3 C 1S 0.00000 0.01492 -0.00707 0.00000 0.00756
30 2S 0.00000 0.34043 0.28897 0.00000 0.54819
31 3S 0.00000 -1.24745 -0.24549 0.00000 -1.70753
32 4PX -0.09531 0.00000 0.00000 0.14102 0.00000
33 4PY 0.00000 0.06882 -0.28711 0.00000 -0.05638
34 4PZ 0.00000 0.00675 -0.09462 0.00000 0.22147
35 5PX 0.00143 0.00000 0.00000 -0.15254 0.00000
36 5PY 0.00000 -1.04724 2.24681 0.00000 -0.83150
37 5PZ 0.00000 -1.18594 1.18188 0.00000 -1.27263
38 6D 0 0.00000 -0.00656 -0.05017 0.00000 -0.06815
39 6D+1 0.33344 0.00000 0.00000 -0.14441 0.00000
40 6D-1 0.00000 -0.07968 -0.04413 0.00000 0.04354
41 6D+2 0.00000 -0.04067 -0.00588 0.00000 -0.04412
42 6D-2 -0.01172 0.00000 0.00000 0.36557 0.00000
43 4 C 1S 0.00000 0.01492 0.00707 0.00000 -0.00756
44 2S 0.00000 0.34043 -0.28897 0.00000 -0.54819
45 3S 0.00000 -1.24745 0.24549 0.00000 1.70753
46 4PX -0.09531 0.00000 0.00000 -0.14102 0.00000
47 4PY 0.00000 -0.06882 -0.28711 0.00000 -0.05638
48 4PZ 0.00000 0.00675 0.09462 0.00000 -0.22147
49 5PX 0.00143 0.00000 0.00000 0.15254 0.00000
50 5PY 0.00000 1.04724 2.24681 0.00000 -0.83150
51 5PZ 0.00000 -1.18594 -1.18188 0.00000 1.27263
52 6D 0 0.00000 -0.00656 0.05017 0.00000 0.06815
53 6D+1 0.33344 0.00000 0.00000 0.14441 0.00000
54 6D-1 0.00000 0.07968 -0.04413 0.00000 0.04354
55 6D+2 0.00000 -0.04067 0.00588 0.00000 0.04412
56 6D-2 0.01172 0.00000 0.00000 0.36557 0.00000
57 5 N 1S 0.00000 0.00051 -0.00651 0.00000 0.00434
58 2S 0.00000 -0.09353 0.09011 0.00000 0.06145
59 3S 0.00000 -0.62151 0.32674 0.00000 -0.38996
60 4PX 0.07516 0.00000 0.00000 0.11006 0.00000
61 4PY 0.00000 0.23291 -0.45433 0.00000 0.14980
62 4PZ 0.00000 -0.33799 -0.05269 0.00000 -0.23055
63 5PX 0.02733 0.00000 0.00000 -0.11592 0.00000
64 5PY 0.00000 -0.45354 1.20873 0.00000 -0.19489
65 5PZ 0.00000 0.29189 0.53569 0.00000 0.36654
66 6D 0 0.00000 -0.01238 0.09966 0.00000 0.00750
67 6D+1 -0.04637 0.00000 0.00000 -0.01596 0.00000
68 6D-1 0.00000 0.06910 0.02145 0.00000 -0.00448
69 6D+2 0.00000 0.08550 0.03298 0.00000 -0.01676
70 6D-2 -0.08826 0.00000 0.00000 0.03461 0.00000
71 6 N 1S 0.00000 0.00051 0.00651 0.00000 -0.00434
72 2S 0.00000 -0.09353 -0.09011 0.00000 -0.06145
73 3S 0.00000 -0.62151 -0.32674 0.00000 0.38996
74 4PX 0.07516 0.00000 0.00000 -0.11006 0.00000
75 4PY 0.00000 -0.23291 -0.45433 0.00000 0.14980
76 4PZ 0.00000 -0.33799 0.05269 0.00000 0.23055
77 5PX 0.02733 0.00000 0.00000 0.11592 0.00000
78 5PY 0.00000 0.45354 1.20873 0.00000 -0.19489
79 5PZ 0.00000 0.29189 -0.53569 0.00000 -0.36654
80 6D 0 0.00000 -0.01238 -0.09966 0.00000 -0.00750
81 6D+1 -0.04637 0.00000 0.00000 0.01596 0.00000
82 6D-1 0.00000 -0.06910 0.02145 0.00000 -0.00448
83 6D+2 0.00000 0.08550 -0.03298 0.00000 0.01676
84 6D-2 0.08826 0.00000 0.00000 0.03461 0.00000
85 7 H 1S 0.00000 0.38763 -0.65179 0.00000 0.42825
86 2S 0.00000 0.51060 -0.69893 0.00000 0.46584
87 3PX -0.06832 0.00000 0.00000 0.24725 0.00000
88 3PY 0.00000 -0.00970 -0.03646 0.00000 0.01095
89 3PZ 0.00000 -0.03563 -0.07175 0.00000 -0.04845
90 8 H 1S 0.00000 0.38763 0.65179 0.00000 -0.42825
91 2S 0.00000 0.51060 0.69893 0.00000 -0.46584
92 3PX -0.06832 0.00000 0.00000 -0.24725 0.00000
93 3PY 0.00000 0.00970 -0.03646 0.00000 0.01095
94 3PZ 0.00000 -0.03563 0.07175 0.00000 0.04845
95 9 H 1S 0.00000 -0.61003 -0.30322 0.00000 -0.66487
96 2S 0.00000 -0.68409 -0.27320 0.00000 -0.77737
97 3PX 0.06560 0.00000 0.00000 0.18168 0.00000
98 3PY 0.00000 0.05542 -0.03142 0.00000 -0.01371
99 3PZ 0.00000 -0.02382 0.05318 0.00000 -0.02771
100 10 H 1S 0.00000 -0.61003 0.30322 0.00000 0.66487
101 2S 0.00000 -0.68409 0.27320 0.00000 0.77737
102 3PX 0.06560 0.00000 0.00000 -0.18168 0.00000
103 3PY 0.00000 -0.05542 -0.03142 0.00000 -0.01371
104 3PZ 0.00000 -0.02382 -0.05318 0.00000 0.02771
61 62 63 64 65
(A1)--V (B1)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 1.28467 1.34715 1.40788 1.42471 1.49223
1 1 C 1S -0.00399 0.00000 -0.05091 0.00000 -0.07047
2 2S -0.31852 0.00000 -0.88392 0.00000 -0.68136
3 3S 1.68346 0.00000 5.45412 0.00000 7.50023
4 4PX 0.00000 -0.11256 0.00000 -0.12237 0.00000
5 4PY -0.01079 0.00000 0.06004 0.00000 -0.20518
6 4PZ 0.00976 0.00000 0.13965 0.00000 0.05774
7 5PX 0.00000 0.21799 0.00000 0.27706 0.00000
8 5PY -0.09084 0.00000 -3.18002 0.00000 -1.41590
9 5PZ -1.23927 0.00000 -3.11907 0.00000 -4.40477
10 6D 0 -0.03817 0.00000 -0.04714 0.00000 0.05360
11 6D+1 0.00000 -0.17822 0.00000 -0.20298 0.00000
12 6D-1 -0.07499 0.00000 0.13219 0.00000 0.11002
13 6D+2 0.17884 0.00000 -0.08123 0.00000 -0.06331
14 6D-2 0.00000 -0.16627 0.00000 0.14661 0.00000
15 2 C 1S -0.00399 0.00000 0.05091 0.00000 0.07047
16 2S -0.31852 0.00000 0.88392 0.00000 0.68136
17 3S 1.68346 0.00000 -5.45412 0.00000 -7.50023
18 4PX 0.00000 -0.11256 0.00000 0.12237 0.00000
19 4PY 0.01079 0.00000 0.06004 0.00000 -0.20518
20 4PZ 0.00976 0.00000 -0.13965 0.00000 -0.05774
21 5PX 0.00000 0.21799 0.00000 -0.27706 0.00000
22 5PY 0.09084 0.00000 -3.18002 0.00000 -1.41590
23 5PZ -1.23927 0.00000 3.11907 0.00000 4.40477
24 6D 0 -0.03817 0.00000 0.04714 0.00000 -0.05360
25 6D+1 0.00000 -0.17822 0.00000 0.20298 0.00000
26 6D-1 0.07499 0.00000 0.13219 0.00000 0.11002
27 6D+2 0.17884 0.00000 0.08123 0.00000 0.06331
28 6D-2 0.00000 0.16627 0.00000 0.14661 0.00000
29 3 C 1S 0.03356 0.00000 0.00546 0.00000 0.04528
30 2S 0.33782 0.00000 -0.16753 0.00000 0.65112
31 3S -1.13157 0.00000 -3.75130 0.00000 -3.57823
32 4PX 0.00000 0.04260 0.00000 0.00073 0.00000
33 4PY -0.08510 0.00000 0.15152 0.00000 -0.09410
34 4PZ 0.14920 0.00000 0.02555 0.00000 -0.22220
35 5PX 0.00000 -0.29474 0.00000 -0.44449 0.00000
36 5PY 1.15893 0.00000 0.83184 0.00000 2.81012
37 5PZ -1.55112 0.00000 1.42880 0.00000 -2.63686
38 6D 0 0.15649 0.00000 -0.23202 0.00000 0.12214
39 6D+1 0.00000 0.21646 0.00000 0.45020 0.00000
40 6D-1 0.16664 0.00000 0.03144 0.00000 0.28937
41 6D+2 0.24438 0.00000 0.08602 0.00000 0.05502
42 6D-2 0.00000 0.35047 0.00000 0.32906 0.00000
43 4 C 1S 0.03356 0.00000 -0.00546 0.00000 -0.04528
44 2S 0.33782 0.00000 0.16753 0.00000 -0.65112
45 3S -1.13157 0.00000 3.75130 0.00000 3.57823
46 4PX 0.00000 0.04260 0.00000 -0.00073 0.00000
47 4PY 0.08510 0.00000 0.15152 0.00000 -0.09410
48 4PZ 0.14920 0.00000 -0.02555 0.00000 0.22220
49 5PX 0.00000 -0.29474 0.00000 0.44449 0.00000
50 5PY -1.15893 0.00000 0.83184 0.00000 2.81012
51 5PZ -1.55112 0.00000 -1.42880 0.00000 2.63686
52 6D 0 0.15649 0.00000 0.23202 0.00000 -0.12214
53 6D+1 0.00000 0.21646 0.00000 -0.45020 0.00000
54 6D-1 -0.16664 0.00000 0.03144 0.00000 0.28937
55 6D+2 0.24438 0.00000 -0.08602 0.00000 -0.05502
56 6D-2 0.00000 -0.35047 0.00000 0.32906 0.00000
57 5 N 1S -0.01401 0.00000 -0.00205 0.00000 -0.00416
58 2S 0.37953 0.00000 0.27421 0.00000 0.27943
59 3S -1.08609 0.00000 -0.90617 0.00000 0.93537
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61 4PY 0.39303 0.00000 -0.27743 0.00000 0.29800
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68 6D-1 0.07971 0.00000 -0.01853 0.00000 0.00881
69 6D+2 0.08448 0.00000 0.06716 0.00000 -0.10812
70 6D-2 0.00000 -0.07057 0.00000 -0.00653 0.00000
71 6 N 1S -0.01401 0.00000 0.00205 0.00000 0.00416
72 2S 0.37953 0.00000 -0.27421 0.00000 -0.27943
73 3S -1.08609 0.00000 0.90617 0.00000 -0.93537
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75 4PY -0.39303 0.00000 -0.27743 0.00000 0.29800
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78 5PY 1.07986 0.00000 3.18207 0.00000 -2.44814
79 5PZ -0.06363 0.00000 -1.23025 0.00000 0.77442
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81 6D+1 0.00000 -0.15036 0.00000 0.13700 0.00000
82 6D-1 -0.07971 0.00000 -0.01853 0.00000 0.00881
83 6D+2 0.08448 0.00000 -0.06716 0.00000 0.10812
84 6D-2 0.00000 0.07057 0.00000 -0.00653 0.00000
85 7 H 1S 0.00069 0.00000 0.20633 0.00000 -0.33533
86 2S -0.35771 0.00000 0.12742 0.00000 -0.79528
87 3PX 0.00000 0.24535 0.00000 0.13217 0.00000
88 3PY -0.03594 0.00000 -0.02457 0.00000 -0.09370
89 3PZ 0.02313 0.00000 -0.05835 0.00000 -0.04752
90 8 H 1S 0.00069 0.00000 -0.20633 0.00000 0.33533
91 2S -0.35771 0.00000 -0.12742 0.00000 0.79528
92 3PX 0.00000 0.24535 0.00000 -0.13217 0.00000
93 3PY 0.03594 0.00000 -0.02457 0.00000 -0.09370
94 3PZ 0.02313 0.00000 0.05835 0.00000 0.04752
95 9 H 1S 0.38809 0.00000 0.52604 0.00000 0.33449
96 2S 0.31190 0.00000 1.03167 0.00000 1.02083
97 3PX 0.00000 -0.22976 0.00000 -0.17595 0.00000
98 3PY 0.04241 0.00000 0.10809 0.00000 0.13710
99 3PZ 0.09226 0.00000 0.09717 0.00000 0.14359
100 10 H 1S 0.38809 0.00000 -0.52604 0.00000 -0.33449
101 2S 0.31190 0.00000 -1.03167 0.00000 -1.02083
102 3PX 0.00000 -0.22976 0.00000 0.17595 0.00000
103 3PY -0.04241 0.00000 0.10809 0.00000 0.13710
104 3PZ 0.09226 0.00000 -0.09717 0.00000 -0.14359
66 67 68 69 70
(A1)--V (A1)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.55497 1.65050 1.70018 1.73165 1.73568
1 1 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533
2 2S -0.47679 0.15089 0.00000 0.00000 -0.10159
3 3S 1.80223 0.47723 0.00000 0.00000 -0.07658
4 4PX 0.00000 0.00000 0.11037 0.18174 0.00000
5 4PY 0.17076 0.02255 0.00000 0.00000 -0.19567
6 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350
7 5PX 0.00000 0.00000 0.19457 0.94551 0.00000
8 5PY -0.29893 -0.32634 0.00000 0.00000 0.44067
9 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302
10 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935
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12 6D-1 0.17378 0.02985 0.00000 0.00000 -0.21253
13 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846
14 6D-2 0.00000 0.00000 0.23081 -0.36783 0.00000
15 2 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533
16 2S -0.47679 0.15089 0.00000 0.00000 -0.10159
17 3S 1.80223 0.47723 0.00000 0.00000 -0.07658
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19 4PY -0.17076 -0.02255 0.00000 0.00000 0.19567
20 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350
21 5PX 0.00000 0.00000 0.19457 -0.94551 0.00000
22 5PY 0.29893 0.32634 0.00000 0.00000 -0.44067
23 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302
24 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935
25 6D+1 0.00000 0.00000 -0.33402 0.19221 0.00000
26 6D-1 -0.17378 -0.02985 0.00000 0.00000 0.21253
27 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846
28 6D-2 0.00000 0.00000 -0.23081 -0.36783 0.00000
29 3 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032
30 2S 0.03459 0.27729 0.00000 0.00000 -0.38939
31 3S -0.78882 -2.47665 0.00000 0.00000 0.14731
32 4PX 0.00000 0.00000 -0.11212 -0.02490 0.00000
33 4PY 0.02305 -0.00112 0.00000 0.00000 0.15013
34 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793
35 5PX 0.00000 0.00000 -0.20959 -0.52122 0.00000
36 5PY 1.97236 1.57250 0.00000 0.00000 -0.29023
37 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942
38 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505
39 6D+1 0.00000 0.00000 -0.29420 -0.36408 0.00000
40 6D-1 0.10488 -0.22707 0.00000 0.00000 -0.29967
41 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581
42 6D-2 0.00000 0.00000 0.20788 0.10916 0.00000
43 4 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032
44 2S 0.03459 0.27729 0.00000 0.00000 -0.38939
45 3S -0.78882 -2.47665 0.00000 0.00000 0.14731
46 4PX 0.00000 0.00000 -0.11212 0.02490 0.00000
47 4PY -0.02305 0.00112 0.00000 0.00000 -0.15013
48 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793
49 5PX 0.00000 0.00000 -0.20959 0.52122 0.00000
50 5PY -1.97236 -1.57250 0.00000 0.00000 0.29023
51 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942
52 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505
53 6D+1 0.00000 0.00000 -0.29420 0.36408 0.00000
54 6D-1 -0.10488 0.22707 0.00000 0.00000 0.29967
55 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581
56 6D-2 0.00000 0.00000 -0.20788 0.10916 0.00000
57 5 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750
58 2S -0.22153 -0.97604 0.00000 0.00000 0.11636
59 3S 0.13022 2.77974 0.00000 0.00000 0.10047
60 4PX 0.00000 0.00000 0.04819 -0.10331 0.00000
61 4PY 0.24937 0.05987 0.00000 0.00000 0.12815
62 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697
63 5PX 0.00000 0.00000 0.09235 0.16252 0.00000
64 5PY -0.74834 0.24125 0.00000 0.00000 -0.03141
65 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473
66 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733
67 6D+1 0.00000 0.00000 -0.13962 0.02208 0.00000
68 6D-1 -0.01644 0.04147 0.00000 0.00000 -0.01462
69 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939
70 6D-2 0.00000 0.00000 0.45798 0.04276 0.00000
71 6 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750
72 2S -0.22153 -0.97604 0.00000 0.00000 0.11636
73 3S 0.13022 2.77974 0.00000 0.00000 0.10047
74 4PX 0.00000 0.00000 0.04819 0.10331 0.00000
75 4PY -0.24937 -0.05987 0.00000 0.00000 -0.12815
76 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697
77 5PX 0.00000 0.00000 0.09235 -0.16252 0.00000
78 5PY 0.74834 -0.24125 0.00000 0.00000 0.03141
79 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473
80 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733
81 6D+1 0.00000 0.00000 -0.13962 -0.02208 0.00000
82 6D-1 0.01644 -0.04147 0.00000 0.00000 0.01462
83 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939
84 6D-2 0.00000 0.00000 -0.45798 0.04276 0.00000
85 7 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153
86 2S -0.64963 -0.32898 0.00000 0.00000 0.04469
87 3PX 0.00000 0.00000 -0.07556 0.24850 0.00000
88 3PY -0.13295 -0.06271 0.00000 0.00000 -0.02260
89 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327
90 8 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153
91 2S -0.64963 -0.32898 0.00000 0.00000 0.04469
92 3PX 0.00000 0.00000 -0.07556 -0.24850 0.00000
93 3PY 0.13295 0.06271 0.00000 0.00000 0.02260
94 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327
95 9 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091
96 2S 0.34418 0.28509 0.00000 0.00000 -0.05577
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98 3PY -0.02269 -0.08444 0.00000 0.00000 -0.22018
99 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079
100 10 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091
101 2S 0.34418 0.28509 0.00000 0.00000 -0.05577
102 3PX 0.00000 0.00000 -0.09920 0.47515 0.00000
103 3PY 0.02269 0.08444 0.00000 0.00000 0.22018
104 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079
71 72 73 74 75
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.82247 1.83826 1.85323 1.87829 1.91199
1 1 C 1S -0.02601 -0.01802 0.00000 -0.02803 -0.00222
2 2S 0.17539 0.05279 0.00000 -0.47097 0.18390
3 3S 2.18497 1.65845 0.00000 -0.25844 1.78510
4 4PX 0.00000 0.00000 0.00555 0.00000 0.00000
5 4PY 0.03169 -0.06665 0.00000 0.24837 -0.16340
6 4PZ -0.21910 -0.03880 0.00000 0.06891 0.01479
7 5PX 0.00000 0.00000 0.11174 0.00000 0.00000
8 5PY -0.53940 1.22347 0.00000 -1.09781 -1.31368
9 5PZ -0.25083 -0.39710 0.00000 -0.67553 0.09250
10 6D 0 -0.08153 0.22139 0.00000 -0.05834 -0.18839
11 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000
12 6D-1 0.09584 -0.08147 0.00000 -0.35270 -0.06937
13 6D+2 -0.08408 0.03707 0.00000 -0.27043 0.11091
14 6D-2 0.00000 0.00000 0.07680 0.00000 0.00000
15 2 C 1S 0.02601 -0.01802 0.00000 -0.02803 0.00222
16 2S -0.17539 0.05279 0.00000 -0.47097 -0.18390
17 3S -2.18497 1.65845 0.00000 -0.25844 -1.78510
18 4PX 0.00000 0.00000 0.00555 0.00000 0.00000
19 4PY 0.03169 0.06665 0.00000 -0.24837 -0.16340
20 4PZ 0.21910 -0.03880 0.00000 0.06891 -0.01479
21 5PX 0.00000 0.00000 0.11174 0.00000 0.00000
22 5PY -0.53940 -1.22347 0.00000 1.09781 -1.31368
23 5PZ 0.25083 -0.39710 0.00000 -0.67553 -0.09250
24 6D 0 0.08153 0.22139 0.00000 -0.05834 0.18839
25 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000
26 6D-1 0.09584 0.08147 0.00000 0.35270 -0.06937
27 6D+2 0.08408 0.03707 0.00000 -0.27043 -0.11091
28 6D-2 0.00000 0.00000 -0.07680 0.00000 0.00000
29 3 C 1S -0.00155 0.00437 0.00000 -0.01639 0.03647
30 2S 0.07828 -0.13603 0.00000 -0.19372 0.67572
31 3S -0.44110 -0.59736 0.00000 -0.50408 -1.60101
32 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000
33 4PY -0.04653 0.04620 0.00000 -0.00285 -0.07760
34 4PZ -0.13340 -0.22434 0.00000 -0.20811 0.18794
35 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000
36 5PY 0.40396 -0.60397 0.00000 0.89384 1.34578
37 5PZ -1.24640 -1.55311 0.00000 0.81609 0.49286
38 6D 0 -0.08631 0.17844 0.00000 0.28387 -0.01515
39 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000
40 6D-1 0.34335 0.20671 0.00000 -0.02364 -0.06156
41 6D+2 -0.17876 -0.09425 0.00000 -0.06985 0.48767
42 6D-2 0.00000 0.00000 -0.15561 0.00000 0.00000
43 4 C 1S 0.00155 0.00437 0.00000 -0.01639 -0.03647
44 2S -0.07828 -0.13603 0.00000 -0.19372 -0.67572
45 3S 0.44110 -0.59736 0.00000 -0.50408 1.60101
46 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000
47 4PY -0.04653 -0.04620 0.00000 0.00285 -0.07760
48 4PZ 0.13340 -0.22434 0.00000 -0.20811 -0.18794
49 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000
50 5PY 0.40396 0.60397 0.00000 -0.89384 1.34578
51 5PZ 1.24640 -1.55311 0.00000 0.81609 -0.49286
52 6D 0 0.08631 0.17844 0.00000 0.28387 0.01515
53 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000
54 6D-1 0.34335 -0.20671 0.00000 0.02364 -0.06156
55 6D+2 0.17876 -0.09425 0.00000 -0.06985 -0.48767
56 6D-2 0.00000 0.00000 0.15561 0.00000 0.00000
57 5 N 1S 0.02184 0.02483 0.00000 -0.00601 -0.02360
58 2S -0.03759 0.16253 0.00000 -0.69826 -0.42125
59 3S -0.76797 -1.32484 0.00000 1.44955 2.01408
60 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000
61 4PY -0.02097 -0.12639 0.00000 -0.10520 -0.13501
62 4PZ -0.31731 -0.13211 0.00000 -0.13932 0.11437
63 5PX 0.00000 0.00000 0.10985 0.00000 0.00000
64 5PY -0.07742 -0.12682 0.00000 0.22334 0.01428
65 5PZ 0.20105 -0.24296 0.00000 0.40505 0.48437
66 6D 0 0.01146 -0.12721 0.00000 -0.06196 -0.05377
67 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000
68 6D-1 -0.02153 0.19104 0.00000 0.04416 0.07496
69 6D+2 0.01857 -0.04159 0.00000 0.03563 0.05346
70 6D-2 0.00000 0.00000 -0.09077 0.00000 0.00000
71 6 N 1S -0.02184 0.02483 0.00000 -0.00601 0.02360
72 2S 0.03759 0.16253 0.00000 -0.69826 0.42125
73 3S 0.76797 -1.32484 0.00000 1.44955 -2.01408
74 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000
75 4PY -0.02097 0.12639 0.00000 0.10520 -0.13501
76 4PZ 0.31731 -0.13211 0.00000 -0.13932 -0.11437
77 5PX 0.00000 0.00000 0.10985 0.00000 0.00000
78 5PY -0.07742 0.12682 0.00000 -0.22334 0.01428
79 5PZ -0.20105 -0.24296 0.00000 0.40505 -0.48437
80 6D 0 -0.01146 -0.12721 0.00000 -0.06196 0.05377
81 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000
82 6D-1 -0.02153 -0.19104 0.00000 -0.04416 0.07496
83 6D+2 -0.01857 -0.04159 0.00000 0.03563 -0.05346
84 6D-2 0.00000 0.00000 0.09077 0.00000 0.00000
85 7 H 1S -0.19318 0.23456 0.00000 -0.06213 0.16030
86 2S -0.08116 0.08756 0.00000 -0.30112 -0.39764
87 3PX 0.00000 0.00000 0.57775 0.00000 0.00000
88 3PY -0.03754 0.03967 0.00000 0.05918 0.20899
89 3PZ 0.57634 0.47198 0.00000 0.02111 0.07567
90 8 H 1S 0.19318 0.23456 0.00000 -0.06213 -0.16030
91 2S 0.08116 0.08756 0.00000 -0.30112 0.39764
92 3PX 0.00000 0.00000 0.57775 0.00000 0.00000
93 3PY -0.03754 -0.03967 0.00000 -0.05918 0.20899
94 3PZ -0.57634 0.47198 0.00000 0.02111 -0.07567
95 9 H 1S -0.14170 -0.27459 0.00000 0.49576 0.09059
96 2S 0.12985 -0.07327 0.00000 0.24981 0.04599
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98 3PY 0.14268 -0.31415 0.00000 0.25951 0.39065
99 3PZ -0.04725 0.22080 0.00000 0.08993 -0.09473
100 10 H 1S 0.14170 -0.27459 0.00000 0.49576 -0.09059
101 2S -0.12985 -0.07327 0.00000 0.24981 -0.04599
102 3PX 0.00000 0.00000 0.33911 0.00000 0.00000
103 3PY 0.14268 0.31415 0.00000 -0.25951 0.39065
104 3PZ 0.04725 0.22080 0.00000 0.08993 0.09473
76 77 78 79 80
(A1)--V (B1)--V (A2)--V (B2)--V (B2)--V
Eigenvalues -- 1.91792 1.94021 1.97829 1.97830 2.03823
1 1 C 1S 0.01496 0.00000 0.00000 0.00119 0.04032
2 2S 0.54332 0.00000 0.00000 0.07545 0.80604
3 3S -0.10201 0.00000 0.00000 -1.35458 -5.99279
4 4PX 0.00000 -0.21819 -0.09005 0.00000 0.00000
5 4PY 0.06011 0.00000 0.00000 -0.03302 -0.46127
6 4PZ -0.19535 0.00000 0.00000 0.07052 0.13244
7 5PX 0.00000 -0.21071 0.02579 0.00000 0.00000
8 5PY 0.23076 0.00000 0.00000 2.88877 0.00944
9 5PZ 0.00593 0.00000 0.00000 -2.01595 4.59120
10 6D 0 -0.20780 0.00000 0.00000 0.08731 -0.26841
11 6D+1 0.00000 -0.17126 -0.19975 0.00000 0.00000
12 6D-1 -0.21717 0.00000 0.00000 -0.28189 -0.04144
13 6D+2 0.17712 0.00000 0.00000 -0.00250 -0.32672
14 6D-2 0.00000 -0.36001 -0.21760 0.00000 0.00000
15 2 C 1S 0.01496 0.00000 0.00000 -0.00119 -0.04032
16 2S 0.54332 0.00000 0.00000 -0.07545 -0.80604
17 3S -0.10201 0.00000 0.00000 1.35458 5.99279
18 4PX 0.00000 -0.21819 0.09005 0.00000 0.00000
19 4PY -0.06011 0.00000 0.00000 -0.03302 -0.46127
20 4PZ -0.19535 0.00000 0.00000 -0.07052 -0.13244
21 5PX 0.00000 -0.21071 -0.02579 0.00000 0.00000
22 5PY -0.23076 0.00000 0.00000 2.88877 0.00944
23 5PZ 0.00593 0.00000 0.00000 2.01595 -4.59120
24 6D 0 -0.20780 0.00000 0.00000 -0.08731 0.26841
25 6D+1 0.00000 -0.17126 0.19975 0.00000 0.00000
26 6D-1 0.21717 0.00000 0.00000 -0.28189 -0.04144
27 6D+2 0.17712 0.00000 0.00000 0.00250 0.32672
28 6D-2 0.00000 0.36001 -0.21760 0.00000 0.00000
29 3 C 1S -0.00713 0.00000 0.00000 0.00214 -0.07312
30 2S -0.14877 0.00000 0.00000 0.05302 -0.54597
31 3S 0.32702 0.00000 0.00000 -1.62344 6.71749
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33 4PY -0.03505 0.00000 0.00000 0.04368 -0.05535
34 4PZ -0.21691 0.00000 0.00000 -0.33740 0.00668
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36 5PY 0.22552 0.00000 0.00000 -0.94863 -3.64553
37 5PZ -0.29226 0.00000 0.00000 -1.69340 1.82294
38 6D 0 -0.11500 0.00000 0.00000 0.33555 0.21750
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44 2S -0.14877 0.00000 0.00000 -0.05302 0.54597
45 3S 0.32702 0.00000 0.00000 1.62344 -6.71749
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50 5PY -0.22552 0.00000 0.00000 -0.94863 -3.64553
51 5PZ -0.29226 0.00000 0.00000 1.69340 -1.82294
52 6D 0 -0.11500 0.00000 0.00000 -0.33555 -0.21750
53 6D+1 0.00000 0.19365 -0.13246 0.00000 0.00000
54 6D-1 -0.12952 0.00000 0.00000 0.25395 0.11531
55 6D+2 -0.19256 0.00000 0.00000 -0.11676 0.15980
56 6D-2 0.00000 0.04772 -0.45296 0.00000 0.00000
57 5 N 1S 0.00240 0.00000 0.00000 0.02567 0.06325
58 2S -0.06352 0.00000 0.00000 0.12750 0.99706
59 3S -0.21580 0.00000 0.00000 -1.63093 -5.07826
60 4PX 0.00000 0.12011 -0.06912 0.00000 0.00000
61 4PY 0.04524 0.00000 0.00000 -0.18275 -0.11631
62 4PZ -0.23950 0.00000 0.00000 -0.23998 -0.12806
63 5PX 0.00000 -0.09827 0.22825 0.00000 0.00000
64 5PY -0.23617 0.00000 0.00000 0.08232 1.96279
65 5PZ 0.09856 0.00000 0.00000 -0.26918 -1.06817
66 6D 0 0.25602 0.00000 0.00000 -0.04268 0.12073
67 6D+1 0.00000 -0.27518 0.04970 0.00000 0.00000
68 6D-1 -0.25377 0.00000 0.00000 0.08241 -0.05369
69 6D+2 -0.04558 0.00000 0.00000 0.02329 -0.07879
70 6D-2 0.00000 0.13765 -0.09648 0.00000 0.00000
71 6 N 1S 0.00240 0.00000 0.00000 -0.02567 -0.06325
72 2S -0.06352 0.00000 0.00000 -0.12750 -0.99706
73 3S -0.21580 0.00000 0.00000 1.63093 5.07826
74 4PX 0.00000 0.12011 0.06912 0.00000 0.00000
75 4PY -0.04524 0.00000 0.00000 -0.18275 -0.11631
76 4PZ -0.23950 0.00000 0.00000 0.23998 0.12806
77 5PX 0.00000 -0.09827 -0.22825 0.00000 0.00000
78 5PY 0.23617 0.00000 0.00000 0.08232 1.96279
79 5PZ 0.09856 0.00000 0.00000 0.26918 1.06817
80 6D 0 0.25602 0.00000 0.00000 0.04268 -0.12073
81 6D+1 0.00000 -0.27518 -0.04970 0.00000 0.00000
82 6D-1 0.25377 0.00000 0.00000 0.08241 -0.05369
83 6D+2 -0.04558 0.00000 0.00000 -0.02329 0.07879
84 6D-2 0.00000 -0.13765 -0.09648 0.00000 0.00000
85 7 H 1S -0.26471 0.00000 0.00000 0.54145 0.16000
86 2S -0.06805 0.00000 0.00000 0.12535 0.89321
87 3PX 0.00000 -0.08499 0.68831 0.00000 0.00000
88 3PY -0.09696 0.00000 0.00000 0.18969 0.14808
89 3PZ -0.00153 0.00000 0.00000 0.16834 -0.20128
90 8 H 1S -0.26471 0.00000 0.00000 -0.54145 -0.16000
91 2S -0.06805 0.00000 0.00000 -0.12535 -0.89321
92 3PX 0.00000 -0.08499 -0.68831 0.00000 0.00000
93 3PY 0.09696 0.00000 0.00000 0.18969 0.14808
94 3PZ -0.00153 0.00000 0.00000 -0.16834 0.20128
95 9 H 1S 0.21109 0.00000 0.00000 0.27003 -0.23932
96 2S -0.11711 0.00000 0.00000 0.03544 -0.91570
97 3PX 0.00000 0.65384 0.35416 0.00000 0.00000
98 3PY -0.14915 0.00000 0.00000 -0.34661 0.25438
99 3PZ 0.32318 0.00000 0.00000 0.36165 -0.16235
100 10 H 1S 0.21109 0.00000 0.00000 -0.27003 0.23932
101 2S -0.11711 0.00000 0.00000 -0.03544 0.91570
102 3PX 0.00000 0.65384 -0.35416 0.00000 0.00000
103 3PY 0.14915 0.00000 0.00000 -0.34661 0.25438
104 3PZ 0.32318 0.00000 0.00000 -0.36165 0.16235
81 82 83 84 85
(A1)--V (A2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 2.12270 2.16690 2.17451 2.18666 2.20313
1 1 C 1S -0.03273 0.00000 0.05500 -0.07507 0.00000
2 2S 0.15816 0.00000 0.35652 -0.43996 0.00000
3 3S 1.47572 0.00000 -2.00101 5.68068 0.00000
4 4PX 0.00000 -0.10833 0.00000 0.00000 0.09713
5 4PY 0.21892 0.00000 -0.30914 -0.61019 0.00000
6 4PZ -0.36232 0.00000 0.32975 0.23285 0.00000
7 5PX 0.00000 -0.01432 0.00000 0.00000 0.03782
8 5PY 0.22192 0.00000 -0.10328 -3.75882 0.00000
9 5PZ -0.68038 0.00000 1.23083 -1.43392 0.00000
10 6D 0 0.57711 0.00000 -0.21785 -0.27669 0.00000
11 6D+1 0.00000 -0.37731 0.00000 0.00000 -0.42184
12 6D-1 -0.42991 0.00000 0.06992 0.14579 0.00000
13 6D+2 -0.07638 0.00000 0.40087 -0.61797 0.00000
14 6D-2 0.00000 0.90968 0.00000 0.00000 0.03146
15 2 C 1S -0.03273 0.00000 0.05500 0.07507 0.00000
16 2S 0.15816 0.00000 0.35652 0.43996 0.00000
17 3S 1.47572 0.00000 -2.00101 -5.68068 0.00000
18 4PX 0.00000 0.10833 0.00000 0.00000 0.09713
19 4PY -0.21892 0.00000 0.30914 -0.61019 0.00000
20 4PZ -0.36232 0.00000 0.32975 -0.23285 0.00000
21 5PX 0.00000 0.01432 0.00000 0.00000 0.03782
22 5PY -0.22192 0.00000 0.10328 -3.75882 0.00000
23 5PZ -0.68038 0.00000 1.23083 1.43392 0.00000
24 6D 0 0.57711 0.00000 -0.21785 0.27669 0.00000
25 6D+1 0.00000 0.37731 0.00000 0.00000 -0.42184
26 6D-1 0.42991 0.00000 -0.06992 0.14579 0.00000
27 6D+2 -0.07638 0.00000 0.40087 0.61797 0.00000
28 6D-2 0.00000 0.90968 0.00000 0.00000 -0.03146
29 3 C 1S 0.03582 0.00000 -0.04565 -0.03538 0.00000
30 2S -0.27553 0.00000 -0.25611 -0.15378 0.00000
31 3S -1.14717 0.00000 2.72179 -1.23319 0.00000
32 4PX 0.00000 -0.20540 0.00000 0.00000 0.03499
33 4PY 0.24304 0.00000 -0.20086 0.02068 0.00000
34 4PZ -0.41117 0.00000 0.24498 -0.00070 0.00000
35 5PX 0.00000 -0.17994 0.00000 0.00000 0.05237
36 5PY 0.50075 0.00000 -0.91081 1.44053 0.00000
37 5PZ -0.93527 0.00000 0.47333 0.90367 0.00000
38 6D 0 -0.45566 0.00000 0.27639 0.32724 0.00000
39 6D+1 0.00000 -0.36790 0.00000 0.00000 -0.47495
40 6D-1 0.06547 0.00000 -0.52719 0.02606 0.00000
41 6D+2 0.21088 0.00000 -0.30691 -0.30409 0.00000
42 6D-2 0.00000 0.05215 0.00000 0.00000 0.54424
43 4 C 1S 0.03582 0.00000 -0.04565 0.03538 0.00000
44 2S -0.27553 0.00000 -0.25611 0.15378 0.00000
45 3S -1.14717 0.00000 2.72179 1.23319 0.00000
46 4PX 0.00000 0.20540 0.00000 0.00000 0.03499
47 4PY -0.24304 0.00000 0.20086 0.02068 0.00000
48 4PZ -0.41117 0.00000 0.24498 0.00070 0.00000
49 5PX 0.00000 0.17994 0.00000 0.00000 0.05237
50 5PY -0.50075 0.00000 0.91081 1.44053 0.00000
51 5PZ -0.93527 0.00000 0.47333 -0.90367 0.00000
52 6D 0 -0.45566 0.00000 0.27639 -0.32724 0.00000
53 6D+1 0.00000 0.36790 0.00000 0.00000 -0.47495
54 6D-1 -0.06547 0.00000 0.52719 0.02606 0.00000
55 6D+2 0.21088 0.00000 -0.30691 0.30409 0.00000
56 6D-2 0.00000 0.05215 0.00000 0.00000 -0.54424
57 5 N 1S -0.00161 0.00000 0.01483 -0.03699 0.00000
58 2S 0.37024 0.00000 0.07871 -1.02799 0.00000
59 3S -0.43622 0.00000 -0.80980 3.18842 0.00000
60 4PX 0.00000 -0.09002 0.00000 0.00000 -0.07203
61 4PY 0.12105 0.00000 0.16089 -0.12076 0.00000
62 4PZ 0.14773 0.00000 0.06869 -0.18606 0.00000
63 5PX 0.00000 0.04041 0.00000 0.00000 -0.07006
64 5PY -0.22455 0.00000 -0.29305 -0.54184 0.00000
65 5PZ -0.06485 0.00000 -0.31865 0.75547 0.00000
66 6D 0 0.07722 0.00000 -0.06762 -0.16906 0.00000
67 6D+1 0.00000 0.22752 0.00000 0.00000 -0.00493
68 6D-1 -0.03857 0.00000 -0.01017 0.00002 0.00000
69 6D+2 -0.00410 0.00000 -0.23541 0.09367 0.00000
70 6D-2 0.00000 0.11432 0.00000 0.00000 -0.33455
71 6 N 1S -0.00161 0.00000 0.01483 0.03699 0.00000
72 2S 0.37024 0.00000 0.07871 1.02799 0.00000
73 3S -0.43622 0.00000 -0.80980 -3.18842 0.00000
74 4PX 0.00000 0.09002 0.00000 0.00000 -0.07203
75 4PY -0.12105 0.00000 -0.16089 -0.12076 0.00000
76 4PZ 0.14773 0.00000 0.06869 0.18606 0.00000
77 5PX 0.00000 -0.04041 0.00000 0.00000 -0.07006
78 5PY 0.22455 0.00000 0.29305 -0.54184 0.00000
79 5PZ -0.06485 0.00000 -0.31865 -0.75547 0.00000
80 6D 0 0.07722 0.00000 -0.06762 0.16906 0.00000
81 6D+1 0.00000 -0.22752 0.00000 0.00000 -0.00493
82 6D-1 0.03857 0.00000 0.01017 0.00002 0.00000
83 6D+2 -0.00410 0.00000 -0.23541 -0.09367 0.00000
84 6D-2 0.00000 0.11432 0.00000 0.00000 0.33455
85 7 H 1S -0.01771 0.00000 -0.16475 -0.23548 0.00000
86 2S -0.13057 0.00000 0.24182 -0.22370 0.00000
87 3PX 0.00000 0.11781 0.00000 0.00000 -0.51709
88 3PY -0.06324 0.00000 -0.11657 -0.01507 0.00000
89 3PZ 0.26232 0.00000 0.32175 -0.16775 0.00000
90 8 H 1S -0.01771 0.00000 -0.16475 0.23548 0.00000
91 2S -0.13057 0.00000 0.24182 0.22370 0.00000
92 3PX 0.00000 -0.11781 0.00000 0.00000 -0.51709
93 3PY 0.06324 0.00000 0.11657 -0.01507 0.00000
94 3PZ 0.26232 0.00000 0.32175 0.16775 0.00000
95 9 H 1S -0.06994 0.00000 0.07299 0.10125 0.00000
96 2S 0.12120 0.00000 -0.33310 0.80972 0.00000
97 3PX 0.00000 -0.07133 0.00000 0.00000 0.21111
98 3PY 0.37839 0.00000 0.31755 0.09595 0.00000
99 3PZ -0.14961 0.00000 -0.12966 0.03713 0.00000
100 10 H 1S -0.06994 0.00000 0.07299 -0.10125 0.00000
101 2S 0.12120 0.00000 -0.33310 -0.80972 0.00000
102 3PX 0.00000 0.07133 0.00000 0.00000 0.21111
103 3PY -0.37839 0.00000 -0.31755 0.09595 0.00000
104 3PZ -0.14961 0.00000 -0.12966 -0.03713 0.00000
86 87 88 89 90
(B2)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 2.26264 2.31734 2.35971 2.38650 2.44709
1 1 C 1S -0.07428 -0.02143 0.00000 -0.02127 0.00000
2 2S -0.30116 -0.88502 0.00000 -0.30228 0.00000
3 3S 5.10134 0.77568 0.00000 1.49553 0.00000
4 4PX 0.00000 0.00000 -0.08180 0.00000 -0.09877
5 4PY -0.34053 -0.13003 0.00000 -0.09544 0.00000
6 4PZ -0.59272 0.16678 0.00000 -0.08886 0.00000
7 5PX 0.00000 0.00000 0.05167 0.00000 0.00387
8 5PY -1.02990 -0.39832 0.00000 0.29225 0.00000
9 5PZ -2.14404 0.00774 0.00000 -0.65167 0.00000
10 6D 0 0.28099 0.18724 0.00000 0.10816 0.00000
11 6D+1 0.00000 0.00000 0.76981 0.00000 -0.07762
12 6D-1 -0.01769 0.25218 0.00000 0.06180 0.00000
13 6D+2 -0.60787 0.09511 0.00000 -0.00847 0.00000
14 6D-2 0.00000 0.00000 0.29704 0.00000 -0.16523
15 2 C 1S 0.07428 0.02143 0.00000 -0.02127 0.00000
16 2S 0.30116 0.88502 0.00000 -0.30228 0.00000
17 3S -5.10134 -0.77568 0.00000 1.49553 0.00000
18 4PX 0.00000 0.00000 0.08180 0.00000 -0.09877
19 4PY -0.34053 -0.13003 0.00000 0.09544 0.00000
20 4PZ 0.59272 -0.16678 0.00000 -0.08886 0.00000
21 5PX 0.00000 0.00000 -0.05167 0.00000 0.00387
22 5PY -1.02990 -0.39832 0.00000 -0.29225 0.00000
23 5PZ 2.14404 -0.00774 0.00000 -0.65167 0.00000
24 6D 0 -0.28099 -0.18724 0.00000 0.10816 0.00000
25 6D+1 0.00000 0.00000 -0.76981 0.00000 -0.07762
26 6D-1 -0.01769 0.25218 0.00000 -0.06180 0.00000
27 6D+2 0.60787 -0.09511 0.00000 -0.00847 0.00000
28 6D-2 0.00000 0.00000 0.29704 0.00000 0.16523
29 3 C 1S 0.05520 -0.02994 0.00000 0.01502 0.00000
30 2S 0.29382 -0.02340 0.00000 0.58114 0.00000
31 3S -3.57886 1.50705 0.00000 -1.08348 0.00000
32 4PX 0.00000 0.00000 0.06123 0.00000 -0.08904
33 4PY 0.31759 0.03204 0.00000 0.38328 0.00000
34 4PZ -0.27008 0.05864 0.00000 -0.05835 0.00000
35 5PX 0.00000 0.00000 -0.11104 0.00000 -0.14824
36 5PY 1.45224 -0.52784 0.00000 0.95697 0.00000
37 5PZ -0.78040 -0.58313 0.00000 -0.95616 0.00000
38 6D 0 -0.40922 0.49381 0.00000 0.11501 0.00000
39 6D+1 0.00000 0.00000 0.33763 0.00000 0.47588
40 6D-1 0.31412 -0.41929 0.00000 -0.10125 0.00000
41 6D+2 0.33909 -0.09267 0.00000 0.15479 0.00000
42 6D-2 0.00000 0.00000 -0.31281 0.00000 0.42814
43 4 C 1S -0.05520 0.02994 0.00000 0.01502 0.00000
44 2S -0.29382 0.02340 0.00000 0.58114 0.00000
45 3S 3.57886 -1.50705 0.00000 -1.08348 0.00000
46 4PX 0.00000 0.00000 -0.06123 0.00000 -0.08904
47 4PY 0.31759 0.03204 0.00000 -0.38328 0.00000
48 4PZ 0.27008 -0.05864 0.00000 -0.05835 0.00000
49 5PX 0.00000 0.00000 0.11104 0.00000 -0.14824
50 5PY 1.45224 -0.52784 0.00000 -0.95697 0.00000
51 5PZ 0.78040 0.58313 0.00000 -0.95616 0.00000
52 6D 0 0.40922 -0.49381 0.00000 0.11501 0.00000
53 6D+1 0.00000 0.00000 -0.33763 0.00000 0.47588
54 6D-1 0.31412 -0.41929 0.00000 0.10125 0.00000
55 6D+2 -0.33909 0.09267 0.00000 0.15479 0.00000
56 6D-2 0.00000 0.00000 -0.31281 0.00000 -0.42814
57 5 N 1S -0.00333 -0.00011 0.00000 -0.00164 0.00000
58 2S -0.03454 0.37675 0.00000 -0.40651 0.00000
59 3S 0.65685 -0.80550 0.00000 0.18445 0.00000
60 4PX 0.00000 0.00000 -0.04407 0.00000 0.05301
61 4PY 0.08020 -0.15908 0.00000 0.23240 0.00000
62 4PZ 0.03713 0.12384 0.00000 -0.07604 0.00000
63 5PX 0.00000 0.00000 0.29898 0.00000 0.25276
64 5PY 0.22974 -0.82947 0.00000 -0.61322 0.00000
65 5PZ 0.41854 -0.80758 0.00000 0.24564 0.00000
66 6D 0 0.02941 -0.15111 0.00000 0.15326 0.00000
67 6D+1 0.00000 0.00000 0.22490 0.00000 0.64815
68 6D-1 0.00386 0.15672 0.00000 -0.27842 0.00000
69 6D+2 0.06616 -0.15153 0.00000 -0.29524 0.00000
70 6D-2 0.00000 0.00000 -0.19448 0.00000 0.24948
71 6 N 1S 0.00333 0.00011 0.00000 -0.00164 0.00000
72 2S 0.03454 -0.37675 0.00000 -0.40651 0.00000
73 3S -0.65685 0.80550 0.00000 0.18445 0.00000
74 4PX 0.00000 0.00000 0.04407 0.00000 0.05301
75 4PY 0.08020 -0.15908 0.00000 -0.23240 0.00000
76 4PZ -0.03713 -0.12384 0.00000 -0.07604 0.00000
77 5PX 0.00000 0.00000 -0.29898 0.00000 0.25276
78 5PY 0.22974 -0.82947 0.00000 0.61322 0.00000
79 5PZ -0.41854 0.80758 0.00000 0.24564 0.00000
80 6D 0 -0.02941 0.15111 0.00000 0.15326 0.00000
81 6D+1 0.00000 0.00000 -0.22490 0.00000 0.64815
82 6D-1 0.00386 0.15672 0.00000 0.27842 0.00000
83 6D+2 -0.06616 0.15153 0.00000 -0.29524 0.00000
84 6D-2 0.00000 0.00000 -0.19448 0.00000 -0.24948
85 7 H 1S 0.05302 -0.01234 0.00000 -0.25068 0.00000
86 2S -0.37114 -0.01620 0.00000 -0.56074 0.00000
87 3PX 0.00000 0.00000 0.25468 0.00000 -0.18679
88 3PY 0.20489 0.14698 0.00000 0.60700 0.00000
89 3PZ -0.08103 0.39640 0.00000 0.18075 0.00000
90 8 H 1S -0.05302 0.01234 0.00000 -0.25068 0.00000
91 2S 0.37114 0.01620 0.00000 -0.56074 0.00000
92 3PX 0.00000 0.00000 -0.25468 0.00000 -0.18679
93 3PY 0.20489 0.14698 0.00000 -0.60700 0.00000
94 3PZ 0.08103 -0.39640 0.00000 0.18075 0.00000
95 9 H 1S -0.05532 -0.08305 0.00000 -0.05963 0.00000
96 2S 0.69133 0.22156 0.00000 0.18029 0.00000
97 3PX 0.00000 0.00000 -0.57074 0.00000 0.14551
98 3PY -0.28085 0.00682 0.00000 -0.12586 0.00000
99 3PZ -0.30811 -0.38793 0.00000 -0.12120 0.00000
100 10 H 1S 0.05532 0.08305 0.00000 -0.05963 0.00000
101 2S -0.69133 -0.22156 0.00000 0.18029 0.00000
102 3PX 0.00000 0.00000 0.57074 0.00000 0.14551
103 3PY -0.28085 0.00682 0.00000 0.12586 0.00000
104 3PZ 0.30811 0.38793 0.00000 -0.12120 0.00000
91 92 93 94 95
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 2.65698 2.69594 2.70103 2.70824 2.77948
1 1 C 1S 0.03045 0.02777 0.00000 -0.01869 -0.10594
2 2S 0.46593 0.01053 0.00000 0.42256 -0.21846
3 3S -1.12069 -1.21329 0.00000 1.08758 6.60359
4 4PX 0.00000 0.00000 0.05304 0.00000 0.00000
5 4PY -0.04118 0.16422 0.00000 0.50299 0.21647
6 4PZ 0.01833 0.02150 0.00000 0.64171 0.44372
7 5PX 0.00000 0.00000 0.12749 0.00000 0.00000
8 5PY -0.27527 0.62493 0.00000 0.37303 -1.31986
9 5PZ 0.47113 0.09930 0.00000 0.26756 -2.00317
10 6D 0 0.13032 -0.02714 0.00000 0.16309 0.58390
11 6D+1 0.00000 0.00000 -0.21464 0.00000 0.00000
12 6D-1 0.02262 0.14602 0.00000 0.46168 -0.29616
13 6D+2 0.22231 0.29408 0.00000 -0.26325 -0.60118
14 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000
15 2 C 1S 0.03045 -0.02777 0.00000 -0.01869 0.10594
16 2S 0.46593 -0.01053 0.00000 0.42256 0.21846
17 3S -1.12069 1.21329 0.00000 1.08758 -6.60359
18 4PX 0.00000 0.00000 -0.05304 0.00000 0.00000
19 4PY 0.04118 0.16422 0.00000 -0.50299 0.21647
20 4PZ 0.01833 -0.02150 0.00000 0.64171 -0.44372
21 5PX 0.00000 0.00000 -0.12749 0.00000 0.00000
22 5PY 0.27527 0.62493 0.00000 -0.37303 -1.31986
23 5PZ 0.47113 -0.09930 0.00000 0.26756 2.00317
24 6D 0 0.13032 0.02714 0.00000 0.16309 -0.58390
25 6D+1 0.00000 0.00000 0.21464 0.00000 0.00000
26 6D-1 -0.02262 0.14602 0.00000 -0.46168 -0.29616
27 6D+2 0.22231 -0.29408 0.00000 -0.26325 0.60118
28 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000
29 3 C 1S -0.00824 -0.02307 0.00000 0.01715 0.02890
30 2S -0.42183 0.24529 0.00000 0.38368 0.04539
31 3S 0.24089 0.43690 0.00000 -0.20650 -2.92558
32 4PX 0.00000 0.00000 -0.08300 0.00000 0.00000
33 4PY 0.60178 0.74319 0.00000 0.15872 0.36250
34 4PZ 0.45115 0.21448 0.00000 0.02716 -0.42841
35 5PX 0.00000 0.00000 -0.21255 0.00000 0.00000
36 5PY 0.09636 0.59484 0.00000 0.14810 1.76352
37 5PZ 1.16078 -0.10750 0.00000 -0.26136 -1.00135
38 6D 0 -0.24637 -0.04366 0.00000 -0.32216 -0.42471
39 6D+1 0.00000 0.00000 0.27248 0.00000 0.00000
40 6D-1 -0.05823 -0.12124 0.00000 -0.08993 -0.25849
41 6D+2 -0.15852 -0.41243 0.00000 -0.10648 -0.03665
42 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000
43 4 C 1S -0.00824 0.02307 0.00000 0.01715 -0.02890
44 2S -0.42183 -0.24529 0.00000 0.38368 -0.04539
45 3S 0.24089 -0.43690 0.00000 -0.20650 2.92558
46 4PX 0.00000 0.00000 0.08300 0.00000 0.00000
47 4PY -0.60178 0.74319 0.00000 -0.15872 0.36250
48 4PZ 0.45115 -0.21448 0.00000 0.02716 0.42841
49 5PX 0.00000 0.00000 0.21255 0.00000 0.00000
50 5PY -0.09636 0.59484 0.00000 -0.14810 1.76352
51 5PZ 1.16078 0.10750 0.00000 -0.26136 1.00135
52 6D 0 -0.24637 0.04366 0.00000 -0.32216 0.42471
53 6D+1 0.00000 0.00000 -0.27248 0.00000 0.00000
54 6D-1 0.05823 -0.12124 0.00000 0.08993 -0.25849
55 6D+2 -0.15852 0.41243 0.00000 -0.10648 0.03665
56 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000
57 5 N 1S -0.04130 -0.03893 0.00000 0.00368 -0.01444
58 2S -0.38491 -0.49371 0.00000 0.10251 0.07128
59 3S 1.73388 1.88635 0.00000 -0.09990 1.24718
60 4PX 0.00000 0.00000 0.00346 0.00000 0.00000
61 4PY -0.08537 -0.06031 0.00000 0.13907 0.11019
62 4PZ 0.09930 -0.05228 0.00000 0.11607 0.18175
63 5PX 0.00000 0.00000 0.49633 0.00000 0.00000
64 5PY 0.73036 -0.83455 0.00000 -0.12132 -0.65923
65 5PZ 0.65887 0.60762 0.00000 -0.07156 0.24825
66 6D 0 0.46576 0.28099 0.00000 -0.15736 -0.05485
67 6D+1 0.00000 0.00000 0.68209 0.00000 0.00000
68 6D-1 0.52644 -0.20934 0.00000 0.00972 -0.08077
69 6D+2 -0.08201 -0.31857 0.00000 -0.07443 -0.01196
70 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000
71 6 N 1S -0.04130 0.03893 0.00000 0.00368 0.01444
72 2S -0.38491 0.49371 0.00000 0.10251 -0.07128
73 3S 1.73388 -1.88635 0.00000 -0.09990 -1.24718
74 4PX 0.00000 0.00000 -0.00346 0.00000 0.00000
75 4PY 0.08537 -0.06031 0.00000 -0.13907 0.11019
76 4PZ 0.09930 0.05228 0.00000 0.11607 -0.18175
77 5PX 0.00000 0.00000 -0.49633 0.00000 0.00000
78 5PY -0.73036 -0.83455 0.00000 0.12132 -0.65923
79 5PZ 0.65887 -0.60762 0.00000 -0.07156 -0.24825
80 6D 0 0.46576 -0.28099 0.00000 -0.15736 0.05485
81 6D+1 0.00000 0.00000 -0.68209 0.00000 0.00000
82 6D-1 -0.52644 -0.20934 0.00000 -0.00972 -0.08077
83 6D+2 -0.08201 0.31857 0.00000 -0.07443 0.01196
84 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000
85 7 H 1S -0.36378 -0.82386 0.00000 -0.31464 -0.36954
86 2S -0.10211 -0.50281 0.00000 -0.08073 -0.45658
87 3PX 0.00000 0.00000 -0.21152 0.00000 0.00000
88 3PY 0.38539 0.85174 0.00000 0.30863 0.23065
89 3PZ -0.21350 -0.07899 0.00000 -0.01193 0.24603
90 8 H 1S -0.36378 0.82386 0.00000 -0.31464 0.36954
91 2S -0.10211 0.50281 0.00000 -0.08073 0.45658
92 3PX 0.00000 0.00000 0.21152 0.00000 0.00000
93 3PY -0.38539 0.85174 0.00000 -0.30863 0.23065
94 3PZ -0.21350 0.07899 0.00000 -0.01193 -0.24603
95 9 H 1S -0.05059 0.02364 0.00000 -1.01921 -0.66999
96 2S -0.11903 -0.05699 0.00000 -0.48974 0.15303
97 3PX 0.00000 0.00000 0.18511 0.00000 0.00000
98 3PY 0.21569 -0.06348 0.00000 0.43906 0.56914
99 3PZ 0.03536 0.02465 0.00000 0.93929 0.54403
100 10 H 1S -0.05059 -0.02364 0.00000 -1.01921 0.66999
101 2S -0.11903 0.05699 0.00000 -0.48974 -0.15303
102 3PX 0.00000 0.00000 -0.18511 0.00000 0.00000
103 3PY -0.21569 -0.06348 0.00000 -0.43906 0.56914
104 3PZ 0.03536 -0.02465 0.00000 0.93929 -0.54403
96 97 98 99 100
(A1)--V (A2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.79459 2.94553 3.00320 3.00838 3.03059
1 1 C 1S 0.04408 0.00000 -0.05289 0.04170 0.02142
2 2S 0.44296 0.00000 -0.41331 0.67350 0.50408
3 3S -1.44245 0.00000 4.58631 -0.89782 -0.50129
4 4PX 0.00000 -0.03217 0.00000 0.00000 0.00000
5 4PY -0.26556 0.00000 -0.44853 -0.02944 -0.39029
6 4PZ 0.19384 0.00000 -0.02902 -0.33998 0.26039
7 5PX 0.00000 -0.05626 0.00000 0.00000 0.00000
8 5PY -0.06502 0.00000 -0.60915 -0.29397 1.62792
9 5PZ 0.75995 0.00000 -2.63485 0.15670 -0.58426
10 6D 0 0.26926 0.00000 -0.33714 0.33938 -0.80556
11 6D+1 0.00000 0.20936 0.00000 0.00000 0.00000
12 6D-1 0.11367 0.00000 -0.45611 -0.09611 0.84039
13 6D+2 0.37849 0.00000 -0.40097 0.29036 -0.55005
14 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000
15 2 C 1S 0.04408 0.00000 0.05289 0.04170 -0.02142
16 2S 0.44296 0.00000 0.41331 0.67350 -0.50408
17 3S -1.44245 0.00000 -4.58631 -0.89782 0.50129
18 4PX 0.00000 0.03217 0.00000 0.00000 0.00000
19 4PY 0.26556 0.00000 -0.44853 0.02944 -0.39029
20 4PZ 0.19384 0.00000 0.02902 -0.33998 -0.26039
21 5PX 0.00000 0.05626 0.00000 0.00000 0.00000
22 5PY 0.06502 0.00000 -0.60915 0.29397 1.62792
23 5PZ 0.75995 0.00000 2.63485 0.15670 0.58426
24 6D 0 0.26926 0.00000 0.33714 0.33938 0.80556
25 6D+1 0.00000 -0.20936 0.00000 0.00000 0.00000
26 6D-1 -0.11367 0.00000 -0.45611 0.09611 0.84039
27 6D+2 0.37849 0.00000 0.40097 0.29036 0.55005
28 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000
29 3 C 1S -0.06279 0.00000 0.04352 -0.00668 0.04698
30 2S 0.16919 0.00000 -0.27932 -0.09503 0.81615
31 3S 2.89362 0.00000 -4.46626 0.28992 -0.72576
32 4PX 0.00000 -0.05705 0.00000 0.00000 0.00000
33 4PY 0.24225 0.00000 -0.19090 -0.04662 -0.13053
34 4PZ -0.32958 0.00000 0.19679 -0.23386 0.34389
35 5PX 0.00000 0.03056 0.00000 0.00000 0.00000
36 5PY -0.73341 0.00000 1.77894 -0.02507 -0.02019
37 5PZ 0.13317 0.00000 -1.12317 0.53534 -1.18403
38 6D 0 0.44020 0.00000 0.03464 -0.14922 -0.18198
39 6D+1 0.00000 0.47055 0.00000 0.00000 0.00000
40 6D-1 0.27706 0.00000 -0.54850 0.92729 -0.54590
41 6D+2 -0.43880 0.00000 0.50101 -0.03675 -0.06312
42 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000
43 4 C 1S -0.06279 0.00000 -0.04352 -0.00668 -0.04698
44 2S 0.16919 0.00000 0.27932 -0.09503 -0.81615
45 3S 2.89362 0.00000 4.46626 0.28992 0.72576
46 4PX 0.00000 0.05705 0.00000 0.00000 0.00000
47 4PY -0.24225 0.00000 -0.19090 0.04662 -0.13053
48 4PZ -0.32958 0.00000 -0.19679 -0.23386 -0.34389
49 5PX 0.00000 -0.03056 0.00000 0.00000 0.00000
50 5PY 0.73341 0.00000 1.77894 0.02507 -0.02019
51 5PZ 0.13317 0.00000 1.12317 0.53534 1.18403
52 6D 0 0.44020 0.00000 -0.03464 -0.14922 0.18198
53 6D+1 0.00000 -0.47055 0.00000 0.00000 0.00000
54 6D-1 -0.27706 0.00000 -0.54850 -0.92729 -0.54590
55 6D+2 -0.43880 0.00000 -0.50101 -0.03675 0.06312
56 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000
57 5 N 1S 0.03584 0.00000 -0.07761 -0.00083 0.00423
58 2S 0.47852 0.00000 -0.64358 -0.56948 0.40708
59 3S -1.70535 0.00000 4.04669 0.44045 -0.24095
60 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000
61 4PY -0.35062 0.00000 -0.00550 0.13052 0.07445
62 4PZ -0.21168 0.00000 0.16835 -0.22802 0.20921
63 5PX 0.00000 -0.09693 0.00000 0.00000 0.00000
64 5PY -0.08621 0.00000 -1.54844 0.05400 -0.77041
65 5PZ -0.70439 0.00000 1.24559 -0.04407 -0.40004
66 6D 0 -0.17212 0.00000 0.46555 -0.46042 -0.13919
67 6D+1 0.00000 0.29437 0.00000 0.00000 0.00000
68 6D-1 -0.30360 0.00000 -0.18018 0.00002 0.03875
69 6D+2 0.40229 0.00000 -0.38349 -0.32417 -0.09608
70 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000
71 6 N 1S 0.03584 0.00000 0.07761 -0.00083 -0.00423
72 2S 0.47852 0.00000 0.64358 -0.56948 -0.40708
73 3S -1.70535 0.00000 -4.04669 0.44045 0.24095
74 4PX 0.00000 0.00454 0.00000 0.00000 0.00000
75 4PY 0.35062 0.00000 -0.00550 -0.13052 0.07445
76 4PZ -0.21168 0.00000 -0.16835 -0.22802 -0.20921
77 5PX 0.00000 0.09693 0.00000 0.00000 0.00000
78 5PY 0.08621 0.00000 -1.54844 -0.05400 -0.77041
79 5PZ -0.70439 0.00000 -1.24559 -0.04407 0.40004
80 6D 0 -0.17212 0.00000 -0.46555 -0.46042 0.13919
81 6D+1 0.00000 -0.29437 0.00000 0.00000 0.00000
82 6D-1 0.30360 0.00000 -0.18018 -0.00002 0.03875
83 6D+2 0.40229 0.00000 0.38349 -0.32417 0.09608
84 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000
85 7 H 1S -0.48349 0.00000 0.53086 0.03827 -0.14727
86 2S -0.11927 0.00000 -0.18052 0.04396 -0.04848
87 3PX 0.00000 0.05434 0.00000 0.00000 0.00000
88 3PY 0.50526 0.00000 -0.54293 -0.10029 0.20297
89 3PZ -0.14195 0.00000 0.41171 -0.51739 0.24410
90 8 H 1S -0.48349 0.00000 -0.53086 0.03827 0.14727
91 2S -0.11927 0.00000 0.18052 0.04396 0.04848
92 3PX 0.00000 -0.05434 0.00000 0.00000 0.00000
93 3PY -0.50526 0.00000 -0.54293 0.10029 0.20297
94 3PZ -0.14195 0.00000 -0.41171 -0.51739 -0.24410
95 9 H 1S -0.12259 0.00000 0.46020 0.07707 -0.34302
96 2S -0.12483 0.00000 0.59253 0.09093 -0.14537
97 3PX 0.00000 -0.00457 0.00000 0.00000 0.00000
98 3PY 0.32239 0.00000 -0.22089 0.19746 -0.45106
99 3PZ -0.06383 0.00000 -0.13565 -0.12571 0.59682
100 10 H 1S -0.12259 0.00000 -0.46020 0.07707 0.34302
101 2S -0.12483 0.00000 -0.59253 0.09093 0.14537
102 3PX 0.00000 0.00457 0.00000 0.00000 0.00000
103 3PY -0.32239 0.00000 -0.22089 -0.19746 -0.45106
104 3PZ -0.06383 0.00000 0.13565 -0.12571 -0.59682
101 102 103 104
(A1)--V (B2)--V (B2)--V (B2)--V
Eigenvalues -- 3.20512 3.31100 3.45932 3.91230
1 1 C 1S 0.01252 -0.03624 -0.04378 -0.02917
2 2S -0.16979 0.01654 0.03190 -0.12521
3 3S -0.71076 2.09444 3.87234 0.36175
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.02636 0.15504 0.28752 0.17873
6 4PZ -0.39555 0.20677 -0.03457 0.33814
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY -0.11933 -0.99235 -0.40660 0.40933
9 5PZ 0.01344 -0.23885 -1.57443 0.21004
10 6D 0 -0.58302 0.28414 0.55112 0.63588
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.48549 0.54616 0.51892 1.40238
13 6D+2 -0.07953 -0.20622 -0.05443 0.12929
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01252 0.03624 0.04378 0.02917
16 2S -0.16979 -0.01654 -0.03190 0.12521
17 3S -0.71076 -2.09444 -3.87234 -0.36175
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02636 0.15504 0.28752 0.17873
20 4PZ -0.39555 -0.20677 0.03457 -0.33814
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.11933 -0.99235 -0.40660 0.40933
23 5PZ 0.01344 0.23885 1.57443 -0.21004
24 6D 0 -0.58302 -0.28414 -0.55112 -0.63588
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.48549 0.54616 0.51892 1.40238
27 6D+2 -0.07953 0.20622 0.05443 -0.12929
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01505 0.01699 0.04419 -0.00190
30 2S 0.32217 -0.45076 0.03668 0.14097
31 3S 1.16645 -1.70276 -3.07087 0.16901
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY 0.47446 0.24754 -0.14704 -0.32612
34 4PZ -0.09085 0.53354 0.03336 0.01364
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY 0.07458 0.53841 1.54894 -0.54638
37 5PZ 0.04939 0.90507 -0.91390 -0.36456
38 6D 0 -0.82687 -0.14989 0.01376 1.10847
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.26411 -0.11888 0.56459 0.20511
41 6D+2 -0.84290 0.18811 0.39937 0.62206
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01505 -0.01699 -0.04419 0.00190
44 2S 0.32217 0.45076 -0.03668 -0.14097
45 3S 1.16645 1.70276 3.07087 -0.16901
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY -0.47446 0.24754 -0.14704 -0.32612
48 4PZ -0.09085 -0.53354 -0.03336 -0.01364
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.07458 0.53841 1.54894 -0.54638
51 5PZ 0.04939 -0.90507 0.91390 0.36456
52 6D 0 -0.82687 0.14989 -0.01376 -1.10847
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.26411 -0.11888 0.56459 0.20511
55 6D+2 -0.84290 -0.18811 -0.39937 -0.62206
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.01862 -0.02007 -0.10652 0.03771
58 2S 0.38640 -0.32654 -0.64341 -0.04738
59 3S -0.44224 0.94918 4.15104 -1.29974
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.14685 0.11769 -0.40704 -0.02297
62 4PZ 0.16545 0.04671 -0.07874 -0.10022
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.07322 1.37182 -2.15107 0.00601
65 5PZ -0.27664 0.97440 0.45838 -0.20733
66 6D 0 -0.29019 0.57131 -0.47688 0.26919
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.19617 0.77313 0.01672 -0.69900
69 6D+2 -0.00880 0.13220 -0.93038 0.44810
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.01862 0.02007 0.10652 -0.03771
72 2S 0.38640 0.32654 0.64341 0.04738
73 3S -0.44224 -0.94918 -4.15104 1.29974
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY -0.14685 0.11769 -0.40704 -0.02297
76 4PZ 0.16545 -0.04671 0.07874 0.10022
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY -0.07322 1.37182 -2.15107 0.00601
79 5PZ -0.27664 -0.97440 -0.45838 0.20733
80 6D 0 -0.29019 -0.57131 0.47688 -0.26919
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.19617 0.77313 0.01672 -0.69900
83 6D+2 -0.00880 -0.13220 0.93038 -0.44810
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -1.12980 0.14176 0.39094 0.81451
86 2S -0.23345 0.01395 -0.24588 0.16825
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY 0.80453 -0.09556 -0.41038 -0.43375
89 3PZ -0.01865 -0.05102 -0.22491 0.06363
90 8 H 1S -1.12980 -0.14176 -0.39094 -0.81451
91 2S -0.23345 -0.01395 0.24588 -0.16825
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY -0.80453 -0.09556 -0.41038 -0.43375
94 3PZ -0.01865 0.05102 0.22491 -0.06363
95 9 H 1S 0.69461 -0.61595 -0.63116 -1.10409
96 2S 0.13880 0.00561 0.22788 -0.18459
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY -0.43152 0.22801 0.25972 0.30344
99 3PZ -0.32171 0.40825 0.38394 0.53965
100 10 H 1S 0.69461 0.61595 0.63116 1.10409
101 2S 0.13880 -0.00561 -0.22788 0.18459
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY 0.43152 0.22801 0.25972 0.30344
104 3PZ -0.32171 -0.40825 -0.38394 -0.53965
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (B2)--O (A1)--O (A1)--O
Eigenvalues -- -15.61101 -15.61022 -11.28694 -11.28692 -11.27506
1 1 C 1S 0.00000 0.00004 0.03148 0.03461 0.70419
2 2S -0.00008 0.00024 0.00057 0.00035 0.01275
3 3S -0.00065 -0.00405 -0.00218 0.00154 -0.00537
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00008 -0.00005 -0.00004 -0.00013 0.00005
6 4PZ 0.00016 0.00004 0.00007 0.00008 0.00001
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00075 0.00211 0.00330 0.00071 -0.00033
9 5PZ 0.00098 0.00161 -0.00025 -0.00039 0.00094
10 6D 0 -0.00014 -0.00013 -0.00019 -0.00019 0.00016
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.00003 -0.00005 0.00004 0.00006 0.00006
13 6D+2 -0.00010 -0.00003 0.00034 0.00011 -0.00015
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00004 -0.03148 0.03461 0.70419
16 2S -0.00008 -0.00024 -0.00057 0.00035 0.01275
17 3S -0.00065 0.00405 0.00218 0.00154 -0.00537
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00008 -0.00005 -0.00004 0.00013 -0.00005
20 4PZ 0.00016 -0.00004 -0.00007 0.00008 0.00001
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.00075 0.00211 0.00330 -0.00071 0.00033
23 5PZ 0.00098 -0.00161 0.00025 -0.00039 0.00094
24 6D 0 -0.00014 0.00013 0.00019 -0.00019 0.00016
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00003 -0.00005 0.00004 -0.00006 -0.00006
27 6D+2 -0.00010 0.00003 -0.00034 0.00011 -0.00015
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00003 0.00007 0.70445 0.70427 -0.03487
30 2S -0.00020 0.00015 0.01287 0.01255 -0.00092
31 3S 0.00322 0.00371 -0.00329 -0.00392 0.00236
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00014 -0.00007 -0.00021 -0.00008 0.00002
34 4PZ 0.00004 -0.00001 -0.00023 -0.00019 -0.00004
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00251 -0.00237 -0.00072 -0.00053 -0.00103
37 5PZ -0.00093 -0.00076 -0.00238 -0.00147 0.00090
38 6D 0 -0.00021 -0.00028 0.00040 0.00032 -0.00013
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00036 -0.00032 0.00001 0.00002 0.00004
41 6D+2 -0.00019 0.00003 -0.00041 -0.00050 0.00013
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00003 -0.00007 -0.70445 0.70427 -0.03487
44 2S -0.00020 -0.00015 -0.01287 0.01255 -0.00092
45 3S 0.00322 -0.00371 0.00329 -0.00392 0.00236
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00014 -0.00007 -0.00021 0.00008 -0.00002
48 4PZ 0.00004 0.00001 0.00023 -0.00019 -0.00004
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00251 -0.00237 -0.00072 0.00053 0.00103
51 5PZ -0.00093 0.00076 0.00238 -0.00147 0.00090
52 6D 0 -0.00021 0.00028 -0.00040 0.00032 -0.00013
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00036 -0.00032 0.00001 -0.00002 -0.00004
55 6D+2 -0.00019 -0.00003 0.00041 -0.00050 0.00013
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.70521 0.70526 -0.00017 -0.00019 0.00001
58 2S 0.01189 0.01185 0.00045 0.00028 -0.00001
59 3S -0.00531 -0.00740 -0.00179 -0.00121 -0.00016
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00086 -0.00076 0.00011 0.00000 -0.00001
62 4PZ 0.00146 0.00143 0.00011 0.00004 -0.00001
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00026 0.00099 -0.00124 -0.00053 0.00013
65 5PZ -0.00184 -0.00240 -0.00153 -0.00054 -0.00011
66 6D 0 0.00020 -0.00005 -0.00012 -0.00013 0.00004
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86 2S 0.00074 0.00049 0.00084 0.00108 0.00037
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89 3PZ 0.00016 0.00012 0.00013 0.00011 0.00000
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93 3PY -0.00013 0.00009 0.00036 -0.00035 0.00009
94 3PZ 0.00016 -0.00012 -0.00013 0.00011 0.00000
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96 2S -0.00039 -0.00064 -0.00034 0.00009 0.00078
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98 3PY -0.00005 -0.00010 -0.00013 -0.00006 0.00015
99 3PZ -0.00002 -0.00002 -0.00008 -0.00008 0.00024
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101 2S -0.00039 0.00064 0.00034 0.00009 0.00078
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103 3PY 0.00005 -0.00010 -0.00013 0.00006 -0.00015
104 3PZ -0.00002 0.00002 0.00008 -0.00008 0.00024
6 7 8 9 10
(B2)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -11.27377 -1.34489 -1.11620 -1.11399 -0.90153
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9 5PZ 0.00191 -0.01477 -0.01881 -0.01188 -0.03917
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51 5PZ -0.00062 0.00555 -0.01229 0.02767 -0.04115
52 6D 0 0.00009 0.00810 -0.01645 0.00640 -0.00170
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55 6D+2 -0.00029 -0.00338 0.00335 -0.00278 0.00072
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58 2S 0.00011 0.27810 0.19964 -0.11279 -0.15773
59 3S -0.00093 0.23807 0.19729 -0.09920 -0.16875
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61 4PY -0.00001 -0.08787 0.09626 0.06699 -0.07739
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65 5PZ -0.00025 0.03666 0.04172 0.00453 -0.00799
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72 2S -0.00011 0.27810 -0.19964 -0.11279 0.15773
73 3S 0.00093 0.23807 -0.19729 -0.09920 0.16875
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88 3PY -0.00012 -0.00626 -0.01334 -0.00445 -0.00533
89 3PZ -0.00002 -0.00234 -0.00056 0.00340 0.00477
90 8 H 1S -0.00018 0.02516 -0.08347 0.03105 -0.04601
91 2S -0.00031 -0.00614 -0.01127 0.00030 -0.00398
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93 3PY -0.00012 0.00626 -0.01334 0.00445 -0.00533
94 3PZ 0.00002 -0.00234 0.00056 0.00340 -0.00477
95 9 H 1S -0.00057 0.01071 0.02793 0.08961 0.13586
96 2S 0.00015 0.00383 0.00647 0.00559 0.02345
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98 3PY 0.00027 -0.00049 0.00014 -0.00883 -0.00723
99 3PZ 0.00046 -0.00183 -0.00485 -0.01178 -0.01557
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101 2S -0.00015 0.00383 -0.00647 0.00559 -0.02345
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00027 0.00049 0.00014 0.00883 -0.00723
104 3PZ -0.00046 -0.00183 0.00485 -0.01178 0.01557
11 12 13 14 15
(A1)--O (A1)--O (A1)--O (B2)--O (B2)--O
Eigenvalues -- -0.88646 -0.72981 -0.69685 -0.66603 -0.60023
1 1 C 1S 0.05623 -0.00872 0.00742 0.05498 -0.00192
2 2S -0.11120 0.01087 -0.01602 -0.11184 -0.00173
3 3S -0.10957 0.02597 0.00824 -0.15938 -0.00394
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.11897 0.12598 0.20230 -0.06179 0.02006
6 4PZ -0.10267 0.20096 -0.18039 -0.10005 0.26362
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8 5PY 0.03702 0.04175 0.07241 -0.01064 0.03348
9 5PZ -0.00862 0.07288 -0.06876 -0.00847 0.09009
10 6D 0 0.01015 -0.00175 0.00874 -0.01158 -0.00798
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12 6D-1 -0.00343 -0.00474 -0.00645 -0.02182 0.02902
13 6D+2 0.00944 0.00039 0.00376 -0.00749 -0.00374
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.05623 -0.00872 0.00742 -0.05498 0.00192
16 2S -0.11120 0.01087 -0.01602 0.11184 0.00173
17 3S -0.10957 0.02597 0.00824 0.15938 0.00394
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.11897 -0.12598 -0.20230 -0.06179 0.02006
20 4PZ -0.10267 0.20096 -0.18039 0.10005 -0.26362
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22 5PY -0.03702 -0.04175 -0.07241 -0.01064 0.03348
23 5PZ -0.00862 0.07288 -0.06876 0.00847 -0.09009
24 6D 0 0.01015 -0.00175 0.00874 0.01158 0.00798
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26 6D-1 0.00343 0.00474 0.00645 -0.02182 0.02902
27 6D+2 0.00944 0.00039 0.00376 0.00749 0.00374
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.09885 -0.00774 -0.01867 -0.05210 0.03096
30 2S 0.20888 0.00851 0.03798 0.10781 -0.07437
31 3S 0.17396 0.03729 0.02129 0.12454 -0.07312
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.04431 0.20295 0.04409 0.21933 0.22946
34 4PZ -0.05635 -0.02402 0.27220 0.03327 -0.12154
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36 5PY -0.01661 0.06002 0.02334 0.06351 0.09161
37 5PZ 0.00580 -0.00223 0.06365 0.03451 -0.04850
38 6D 0 0.00898 0.00302 -0.00663 -0.02168 -0.00110
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40 6D-1 0.00514 0.00267 -0.01507 -0.01053 0.00664
41 6D+2 -0.00202 0.00619 -0.00077 -0.00937 0.00065
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43 4 C 1S -0.09885 -0.00774 -0.01867 0.05210 -0.03096
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45 3S 0.17396 0.03729 0.02129 -0.12454 0.07312
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47 4PY -0.04431 -0.20295 -0.04409 0.21933 0.22946
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50 5PY 0.01661 -0.06002 -0.02334 0.06351 0.09161
51 5PZ 0.00580 -0.00223 0.06365 -0.03451 0.04850
52 6D 0 0.00898 0.00302 -0.00663 0.02168 0.00110
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54 6D-1 -0.00514 -0.00267 0.01507 -0.01053 0.00664
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56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.02837 -0.02367 0.00824 0.04953 -0.01790
58 2S -0.06564 0.05464 -0.01603 -0.11268 0.04134
59 3S -0.07580 0.08329 -0.01564 -0.14910 0.06068
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61 4PY 0.19973 0.03012 -0.23113 -0.03299 0.04371
62 4PZ 0.11831 -0.13676 -0.13925 -0.01683 -0.09682
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64 5PY 0.07637 0.02290 -0.09898 -0.00046 0.03135
65 5PZ 0.03699 -0.07185 -0.05390 0.00664 -0.05728
66 6D 0 0.01645 -0.01188 -0.01447 -0.00687 -0.01098
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68 6D-1 0.00818 0.01031 -0.00639 0.00240 0.00065
69 6D+2 0.01204 -0.00139 -0.01027 -0.00700 -0.00314
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71 6 N 1S 0.02837 -0.02367 0.00824 -0.04953 0.01790
72 2S -0.06564 0.05464 -0.01603 0.11268 -0.04134
73 3S -0.07580 0.08329 -0.01564 0.14910 -0.06068
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.19973 -0.03012 0.23113 -0.03299 0.04371
76 4PZ 0.11831 -0.13676 -0.13925 0.01683 0.09682
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79 5PZ 0.03699 -0.07185 -0.05390 -0.00664 0.05728
80 6D 0 0.01645 -0.01188 -0.01447 0.00687 0.01098
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82 6D-1 -0.00818 -0.01031 0.00639 0.00240 0.00065
83 6D+2 0.01204 -0.00139 -0.01027 0.00700 0.00314
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.14395 0.15590 0.04543 0.24886 0.15116
86 2S 0.02671 0.03721 0.00680 0.07588 0.04933
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88 3PY -0.01650 -0.01446 -0.00449 -0.01876 -0.01036
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90 8 H 1S 0.14395 0.15590 0.04543 -0.24886 -0.15116
91 2S 0.02671 0.03721 0.00680 -0.07588 -0.04933
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93 3PY 0.01650 0.01446 0.00449 -0.01876 -0.01036
94 3PZ 0.00120 0.00123 0.00509 -0.00378 0.00118
95 9 H 1S -0.07947 0.18516 -0.04596 -0.17894 0.21108
96 2S -0.01730 0.04111 -0.01076 -0.06699 0.07975
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98 3PY 0.00809 -0.00808 0.00572 0.00663 -0.01159
99 3PZ 0.00642 -0.01363 0.00104 0.01123 -0.00780
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101 2S -0.01730 0.04111 -0.01076 0.06699 -0.07975
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103 3PY -0.00809 0.00808 -0.00572 0.00663 -0.01159
104 3PZ 0.00642 -0.01363 0.00104 -0.01123 0.00780
16 17 18 19 20
(A1)--O (B1)--O (A1)--O (B2)--O (B1)--O
Eigenvalues -- -0.58737 -0.57436 -0.47637 -0.40276 -0.40241
1 1 C 1S 0.01371 0.00000 -0.01106 0.01275 0.00000
2 2S -0.03325 0.00000 0.02270 -0.02996 0.00000
3 3S -0.03559 0.00000 0.06461 -0.01956 0.00000
4 4PX 0.00000 0.16110 0.00000 0.00000 0.31545
5 4PY 0.29028 0.00000 0.14974 -0.02785 0.00000
6 4PZ 0.09547 0.00000 -0.09050 0.11851 0.00000
7 5PX 0.00000 0.08943 0.00000 0.00000 0.23737
8 5PY 0.09687 0.00000 0.09394 -0.10018 0.00000
9 5PZ 0.04099 0.00000 -0.03332 0.09366 0.00000
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12 6D-1 0.00347 0.00000 0.00503 0.01628 0.00000
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15 2 C 1S 0.01371 0.00000 -0.01106 -0.01275 0.00000
16 2S -0.03325 0.00000 0.02270 0.02996 0.00000
17 3S -0.03559 0.00000 0.06461 0.01956 0.00000
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19 4PY -0.29028 0.00000 -0.14974 -0.02785 0.00000
20 4PZ 0.09547 0.00000 -0.09050 -0.11851 0.00000
21 5PX 0.00000 0.08943 0.00000 0.00000 0.23737
22 5PY -0.09687 0.00000 -0.09394 -0.10018 0.00000
23 5PZ 0.04099 0.00000 -0.03332 -0.09366 0.00000
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26 6D-1 -0.00347 0.00000 -0.00503 0.01628 0.00000
27 6D+2 0.01178 0.00000 0.00649 -0.00088 0.00000
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30 2S 0.00527 0.00000 -0.01080 0.07165 0.00000
31 3S -0.00944 0.00000 0.01156 0.06434 0.00000
32 4PX 0.00000 0.20520 0.00000 0.00000 0.04571
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50 5PY 0.04804 0.00000 0.10331 0.01359 0.00000
51 5PZ 0.02162 0.00000 -0.03917 -0.01380 0.00000
52 6D 0 0.01162 0.00000 0.03338 0.01058 0.00000
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55 6D+2 0.00349 0.00000 0.01815 0.00673 0.00000
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57 5 N 1S 0.01477 0.00000 -0.03204 0.06364 0.00000
58 2S -0.03950 0.00000 0.07337 -0.15214 0.00000
59 3S -0.05763 0.00000 0.10422 -0.23381 0.00000
60 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774
61 4PY -0.05817 0.00000 0.29354 -0.06397 0.00000
62 4PZ 0.21752 0.00000 -0.20312 0.36778 0.00000
63 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341
64 5PY -0.03923 0.00000 0.16674 -0.05627 0.00000
65 5PZ 0.13494 0.00000 -0.17886 0.30586 0.00000
66 6D 0 0.01240 0.00000 0.00332 0.01674 0.00000
67 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854
68 6D-1 -0.01494 0.00000 0.01749 0.01374 0.00000
69 6D+2 -0.00119 0.00000 0.01804 -0.00564 0.00000
70 6D-2 0.00000 -0.01552 0.00000 0.00000 0.01897
71 6 N 1S 0.01477 0.00000 -0.03204 -0.06364 0.00000
72 2S -0.03950 0.00000 0.07337 0.15214 0.00000
73 3S -0.05763 0.00000 0.10422 0.23381 0.00000
74 4PX 0.00000 0.27837 0.00000 0.00000 -0.23774
75 4PY 0.05817 0.00000 -0.29354 -0.06397 0.00000
76 4PZ 0.21752 0.00000 -0.20312 -0.36778 0.00000
77 5PX 0.00000 0.18336 0.00000 0.00000 -0.19341
78 5PY 0.03923 0.00000 -0.16674 -0.05627 0.00000
79 5PZ 0.13494 0.00000 -0.17886 -0.30586 0.00000
80 6D 0 0.01240 0.00000 0.00332 -0.01674 0.00000
81 6D+1 0.00000 0.02081 0.00000 0.00000 -0.00854
82 6D-1 0.01494 0.00000 -0.01749 0.01374 0.00000
83 6D+2 -0.00119 0.00000 0.01804 0.00564 0.00000
84 6D-2 0.00000 0.01552 0.00000 0.00000 -0.01897
85 7 H 1S -0.12576 0.00000 -0.18476 0.02420 0.00000
86 2S -0.05164 0.00000 -0.07681 -0.00874 0.00000
87 3PX 0.00000 0.00651 0.00000 0.00000 0.00216
88 3PY 0.00751 0.00000 0.00905 -0.00174 0.00000
89 3PZ -0.00430 0.00000 0.00210 -0.00842 0.00000
90 8 H 1S -0.12576 0.00000 -0.18476 -0.02420 0.00000
91 2S -0.05164 0.00000 -0.07681 0.00874 0.00000
92 3PX 0.00000 0.00651 0.00000 0.00000 0.00216
93 3PY -0.00751 0.00000 -0.00905 -0.00174 0.00000
94 3PZ -0.00430 0.00000 0.00210 0.00842 0.00000
95 9 H 1S 0.19184 0.00000 0.02347 0.08387 0.00000
96 2S 0.07612 0.00000 0.00571 0.06371 0.00000
97 3PX 0.00000 0.00531 0.00000 0.00000 0.01155
98 3PY -0.00095 0.00000 0.00396 -0.00200 0.00000
99 3PZ -0.01352 0.00000 -0.00353 -0.00151 0.00000
100 10 H 1S 0.19184 0.00000 0.02347 -0.08387 0.00000
101 2S 0.07612 0.00000 0.00571 -0.06371 0.00000
102 3PX 0.00000 0.00531 0.00000 0.00000 0.01155
103 3PY 0.00095 0.00000 -0.00396 -0.00200 0.00000
104 3PZ -0.01352 0.00000 -0.00353 0.00151 0.00000
21 22 23 24 25
(A2)--O (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- -0.38244 0.09082 0.11722 0.17505 0.20815
1 1 C 1S 0.00000 0.00000 0.00000 0.04565 0.03475
2 2S 0.00000 0.00000 0.00000 -0.04306 -0.03614
3 3S 0.00000 0.00000 0.00000 -0.92645 -0.82203
4 4PX 0.14020 0.27972 -0.16003 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.07783 -0.05036
6 4PZ 0.00000 0.00000 0.00000 -0.13477 -0.09046
7 5PX 0.10446 0.52303 -0.28890 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.32794 -0.17110
9 5PZ 0.00000 0.00000 0.00000 -0.46596 -0.62477
10 6D 0 0.00000 0.00000 0.00000 -0.00045 -0.00557
11 6D+1 -0.01862 -0.00504 -0.02570 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00442 -0.00972
13 6D+2 0.00000 0.00000 0.00000 0.00746 0.00279
14 6D-2 0.01771 0.02343 0.02791 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.04565 -0.03475
16 2S 0.00000 0.00000 0.00000 -0.04306 0.03614
17 3S 0.00000 0.00000 0.00000 -0.92645 0.82203
18 4PX -0.14020 -0.27972 -0.16003 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.07783 -0.05036
20 4PZ 0.00000 0.00000 0.00000 -0.13477 0.09046
21 5PX -0.10446 -0.52303 -0.28890 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.32794 -0.17110
23 5PZ 0.00000 0.00000 0.00000 -0.46596 0.62477
24 6D 0 0.00000 0.00000 0.00000 -0.00045 0.00557
25 6D+1 0.01862 0.00504 -0.02570 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00442 -0.00972
27 6D+2 0.00000 0.00000 0.00000 0.00746 -0.00279
28 6D-2 0.01771 0.02343 -0.02791 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.02734 0.03260
30 2S 0.00000 0.00000 0.00000 -0.02481 -0.03098
31 3S 0.00000 0.00000 0.00000 -0.50989 -0.95002
32 4PX 0.32234 0.02995 0.32982 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 -0.08787 -0.14409
34 4PZ 0.00000 0.00000 0.00000 -0.00733 0.03239
35 5PX 0.25069 -0.01407 0.55041 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.18754 -0.63641
37 5PZ 0.00000 0.00000 0.00000 0.05773 0.18040
38 6D 0 0.00000 0.00000 0.00000 -0.00943 -0.00132
39 6D+1 -0.00797 0.04562 -0.00046 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 -0.00394 0.00685
41 6D+2 0.00000 0.00000 0.00000 0.00292 0.00832
42 6D-2 -0.01661 0.00527 0.01059 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.02734 -0.03260
44 2S 0.00000 0.00000 0.00000 -0.02481 0.03098
45 3S 0.00000 0.00000 0.00000 -0.50989 0.95002
46 4PX -0.32234 -0.02995 0.32982 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 0.08787 -0.14409
48 4PZ 0.00000 0.00000 0.00000 -0.00733 -0.03239
49 5PX -0.25069 0.01407 0.55041 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 0.18754 -0.63641
51 5PZ 0.00000 0.00000 0.00000 0.05773 -0.18040
52 6D 0 0.00000 0.00000 0.00000 -0.00943 0.00132
53 6D+1 0.00797 -0.04562 -0.00046 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00394 0.00685
55 6D+2 0.00000 0.00000 0.00000 0.00292 -0.00832
56 6D-2 -0.01661 0.00527 -0.01059 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00731 -0.01094
58 2S 0.00000 0.00000 0.00000 -0.02284 0.02760
59 3S 0.00000 0.00000 0.00000 0.01208 0.03511
60 4PX 0.20561 -0.29332 -0.17155 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.01170 -0.04190
62 4PZ 0.00000 0.00000 0.00000 -0.03284 0.01292
63 5PX 0.15678 -0.35945 -0.26601 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.04751 0.09332
65 5PZ 0.00000 0.00000 0.00000 -0.04886 0.02044
66 6D 0 0.00000 0.00000 0.00000 0.00243 0.00684
67 6D+1 0.02117 -0.01062 0.00963 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.00175 -0.00269
69 6D+2 0.00000 0.00000 0.00000 0.00362 0.00831
70 6D-2 0.01277 -0.01046 0.02631 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00731 0.01094
72 2S 0.00000 0.00000 0.00000 -0.02284 -0.02760
73 3S 0.00000 0.00000 0.00000 0.01208 -0.03511
74 4PX -0.20561 0.29332 -0.17155 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.01170 -0.04190
76 4PZ 0.00000 0.00000 0.00000 -0.03284 -0.01292
77 5PX -0.15678 0.35945 -0.26601 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 -0.04751 0.09332
79 5PZ 0.00000 0.00000 0.00000 -0.04886 -0.02044
80 6D 0 0.00000 0.00000 0.00000 0.00243 -0.00684
81 6D+1 -0.02117 0.01062 0.00963 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00175 -0.00269
83 6D+2 0.00000 0.00000 0.00000 0.00362 -0.00831
84 6D-2 0.01277 -0.01046 -0.02631 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.01715 0.01042
86 2S 0.00000 0.00000 0.00000 0.61568 1.26271
87 3PX 0.01114 0.00340 0.01768 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.00718 -0.01821
89 3PZ 0.00000 0.00000 0.00000 -0.00127 0.00317
90 8 H 1S 0.00000 0.00000 0.00000 0.01715 -0.01042
91 2S 0.00000 0.00000 0.00000 0.61568 -1.26271
92 3PX -0.01114 -0.00340 0.01768 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00718 -0.01821
94 3PZ 0.00000 0.00000 0.00000 -0.00127 -0.00317
95 9 H 1S 0.00000 0.00000 0.00000 0.03380 0.00219
96 2S 0.00000 0.00000 0.00000 1.28526 1.12041
97 3PX 0.00513 0.01395 -0.00934 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 -0.00748 -0.00866
99 3PZ 0.00000 0.00000 0.00000 -0.01287 -0.01347
100 10 H 1S 0.00000 0.00000 0.00000 0.03380 -0.00219
101 2S 0.00000 0.00000 0.00000 1.28526 -1.12041
102 3PX -0.00513 -0.01395 -0.00934 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00748 -0.00866
104 3PZ 0.00000 0.00000 0.00000 -0.01287 0.01347
26 27 28 29 30
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.23400 0.24561 0.32680 0.37408 0.39699
1 1 C 1S -0.02716 0.04531 0.00000 -0.05692 0.04107
2 2S 0.03635 -0.12737 0.00000 0.01023 -0.08989
3 3S 0.69345 0.38084 0.00000 2.46225 -0.58698
4 4PX 0.00000 0.00000 0.23689 0.00000 0.00000
5 4PY 0.05722 -0.02898 0.00000 -0.10243 0.08096
6 4PZ 0.04130 -0.07275 0.00000 -0.07347 0.06604
7 5PX 0.00000 0.00000 0.72416 0.00000 0.00000
8 5PY 0.51074 -0.84092 0.00000 -1.08018 -0.10329
9 5PZ 0.36009 -1.44955 0.00000 -0.96135 0.98727
10 6D 0 0.00091 -0.00002 0.00000 0.02535 0.01906
11 6D+1 0.00000 0.00000 0.01594 0.00000 0.00000
12 6D-1 0.01548 -0.01258 0.00000 -0.00193 0.00695
13 6D+2 -0.00176 -0.02154 0.00000 -0.01258 0.02849
14 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000
15 2 C 1S -0.02716 -0.04531 0.00000 0.05692 0.04107
16 2S 0.03635 0.12737 0.00000 -0.01023 -0.08989
17 3S 0.69345 -0.38084 0.00000 -2.46225 -0.58698
18 4PX 0.00000 0.00000 -0.23689 0.00000 0.00000
19 4PY -0.05722 -0.02898 0.00000 -0.10243 -0.08096
20 4PZ 0.04130 0.07275 0.00000 0.07347 0.06604
21 5PX 0.00000 0.00000 -0.72416 0.00000 0.00000
22 5PY -0.51074 -0.84092 0.00000 -1.08018 0.10329
23 5PZ 0.36009 1.44955 0.00000 0.96135 0.98727
24 6D 0 0.00091 0.00002 0.00000 -0.02535 0.01906
25 6D+1 0.00000 0.00000 -0.01594 0.00000 0.00000
26 6D-1 -0.01548 -0.01258 0.00000 -0.00193 -0.00695
27 6D+2 -0.00176 0.02154 0.00000 0.01258 0.02849
28 6D-2 0.00000 0.00000 0.00857 0.00000 0.00000
29 3 C 1S 0.05896 -0.03260 0.00000 -0.01706 -0.06420
30 2S -0.07398 0.07804 0.00000 0.05056 0.00537
31 3S -1.02223 -0.22005 0.00000 -0.04402 2.08462
32 4PX 0.00000 0.00000 -0.24123 0.00000 0.00000
33 4PY -0.11925 0.09367 0.00000 -0.05948 -0.09942
34 4PZ -0.00663 0.02293 0.00000 -0.05197 0.04845
35 5PX 0.00000 0.00000 -0.67121 0.00000 0.00000
36 5PY -0.85870 1.25091 0.00000 0.07350 -1.19292
37 5PZ -0.07987 -0.07985 0.00000 -1.43428 -0.54476
38 6D 0 0.01005 -0.02011 0.00000 0.00587 0.00620
39 6D+1 0.00000 0.00000 -0.00709 0.00000 0.00000
40 6D-1 0.00489 0.00299 0.00000 -0.00959 0.00890
41 6D+2 0.01188 0.00891 0.00000 0.00874 -0.00778
42 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000
43 4 C 1S 0.05896 0.03260 0.00000 0.01706 -0.06420
44 2S -0.07398 -0.07804 0.00000 -0.05056 0.00537
45 3S -1.02223 0.22005 0.00000 0.04402 2.08462
46 4PX 0.00000 0.00000 0.24123 0.00000 0.00000
47 4PY 0.11925 0.09367 0.00000 -0.05948 0.09942
48 4PZ -0.00663 -0.02293 0.00000 0.05197 0.04845
49 5PX 0.00000 0.00000 0.67121 0.00000 0.00000
50 5PY 0.85870 1.25091 0.00000 0.07350 1.19292
51 5PZ -0.07987 0.07985 0.00000 1.43428 -0.54476
52 6D 0 0.01005 0.02011 0.00000 -0.00587 0.00620
53 6D+1 0.00000 0.00000 0.00709 0.00000 0.00000
54 6D-1 -0.00489 0.00299 0.00000 -0.00959 -0.00890
55 6D+2 0.01188 -0.00891 0.00000 -0.00874 -0.00778
56 6D-2 0.00000 0.00000 -0.02071 0.00000 0.00000
57 5 N 1S 0.00094 -0.00851 0.00000 0.07887 0.06690
58 2S 0.01766 -0.04352 0.00000 -0.10899 -0.06277
59 3S -0.13797 0.55648 0.00000 -1.21840 -1.45591
60 4PX 0.00000 0.00000 0.27737 0.00000 0.00000
61 4PY 0.02391 0.01298 0.00000 0.07951 -0.07999
62 4PZ 0.03741 -0.03578 0.00000 -0.09262 -0.09986
63 5PX 0.00000 0.00000 0.49904 0.00000 0.00000
64 5PY 0.08190 -0.10696 0.00000 -0.11675 -0.30765
65 5PZ -0.04106 0.15908 0.00000 -0.46793 -0.65925
66 6D 0 -0.00100 0.00009 0.00000 -0.02126 -0.01216
67 6D+1 0.00000 0.00000 0.00057 0.00000 0.00000
68 6D-1 -0.00855 0.00394 0.00000 -0.00755 -0.01594
69 6D+2 0.00243 -0.00885 0.00000 -0.01207 0.01730
70 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000
71 6 N 1S 0.00094 0.00851 0.00000 -0.07887 0.06690
72 2S 0.01766 0.04352 0.00000 0.10899 -0.06277
73 3S -0.13797 -0.55648 0.00000 1.21840 -1.45591
74 4PX 0.00000 0.00000 -0.27737 0.00000 0.00000
75 4PY -0.02391 0.01298 0.00000 0.07951 0.07999
76 4PZ 0.03741 0.03578 0.00000 0.09262 -0.09986
77 5PX 0.00000 0.00000 -0.49904 0.00000 0.00000
78 5PY -0.08190 -0.10696 0.00000 -0.11675 0.30765
79 5PZ -0.04106 -0.15908 0.00000 0.46793 -0.65925
80 6D 0 -0.00100 -0.00009 0.00000 0.02126 -0.01216
81 6D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
82 6D-1 0.00855 0.00394 0.00000 -0.00755 0.01594
83 6D+2 0.00243 0.00885 0.00000 0.01207 0.01730
84 6D-2 0.00000 0.00000 0.00203 0.00000 0.00000
85 7 H 1S 0.00960 -0.03511 0.00000 -0.02070 0.01299
86 2S 1.55228 -1.39828 0.00000 -0.08450 0.38801
87 3PX 0.00000 0.00000 -0.02219 0.00000 0.00000
88 3PY -0.01900 0.00563 0.00000 -0.00526 0.00537
89 3PZ 0.00285 0.00521 0.00000 -0.01228 -0.00336
90 8 H 1S 0.00960 0.03511 0.00000 0.02070 0.01299
91 2S 1.55228 1.39828 0.00000 0.08450 0.38801
92 3PX 0.00000 0.00000 0.02219 0.00000 0.00000
93 3PY 0.01900 0.00563 0.00000 -0.00526 -0.00537
94 3PZ 0.00285 -0.00521 0.00000 0.01228 -0.00336
95 9 H 1S 0.00802 0.02839 0.00000 0.03481 0.05327
96 2S -0.94578 1.77640 0.00000 0.76074 -0.51918
97 3PX 0.00000 0.00000 0.02203 0.00000 0.00000
98 3PY 0.01207 -0.00217 0.00000 -0.00972 -0.01734
99 3PZ 0.00913 -0.00673 0.00000 0.01808 0.02101
100 10 H 1S 0.00802 -0.02839 0.00000 -0.03481 0.05327
101 2S -0.94578 -1.77640 0.00000 -0.76074 -0.51918
102 3PX 0.00000 0.00000 -0.02203 0.00000 0.00000
103 3PY -0.01207 -0.00217 0.00000 -0.00972 0.01734
104 3PZ 0.00913 0.00673 0.00000 -0.01808 0.02101
31 32 33 34 35
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.44228 0.46959 0.59200 0.60837 0.63212
1 1 C 1S -0.03679 0.01669 -0.09737 -0.02227 0.03763
2 2S 0.00474 -0.01349 0.15363 -0.23213 -0.12651
3 3S 2.10134 -1.26062 3.77405 0.94322 -0.54285
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00329 0.16445 0.03138 -0.00508 -0.34765
6 4PZ -0.09158 -0.05468 -0.12280 0.15590 0.26790
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.85817 2.59884 -2.85359 0.47156 0.40101
9 5PZ -1.16763 -1.18455 -1.43211 -0.44879 0.21269
10 6D 0 0.02377 -0.01689 -0.01541 -0.11611 0.01916
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.05357 -0.01369 -0.00627 -0.13131 0.04046
13 6D+2 -0.01561 0.01241 -0.03043 0.07205 -0.02880
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.03679 -0.01669 0.09737 -0.02227 0.03763
16 2S 0.00474 0.01349 -0.15363 -0.23213 -0.12651
17 3S 2.10134 1.26062 -3.77405 0.94322 -0.54285
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00329 0.16445 0.03138 0.00508 0.34765
20 4PZ -0.09158 0.05468 0.12280 0.15590 0.26790
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.85817 2.59884 -2.85359 -0.47156 -0.40101
23 5PZ -1.16763 1.18455 1.43211 -0.44879 0.21269
24 6D 0 0.02377 0.01689 0.01541 -0.11611 0.01916
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.05357 -0.01369 -0.00627 0.13131 -0.04046
27 6D+2 -0.01561 -0.01241 0.03043 0.07205 -0.02880
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.02943 0.02167 0.07903 -0.01167 -0.04795
30 2S -0.06036 -0.02696 0.11085 -0.23416 -0.05105
31 3S -0.99036 -1.46432 -2.85608 0.08494 0.69576
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.09341 0.06984 0.00150 0.14819 -0.00622
34 4PZ -0.17074 -0.10768 -0.06135 -0.05109 -0.23021
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.52247 -0.07776 1.97839 -0.07463 -0.64608
37 5PZ -2.00135 -1.18045 1.19389 -0.93869 0.83750
38 6D 0 -0.02753 0.05269 0.01094 0.03622 -0.09967
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00067 0.01303 -0.07191 0.08003 0.01486
41 6D+2 -0.01936 0.04325 -0.03027 0.14100 0.01669
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02943 -0.02167 -0.07903 -0.01167 -0.04795
44 2S -0.06036 0.02696 -0.11085 -0.23416 -0.05105
45 3S -0.99036 1.46432 2.85608 0.08494 0.69576
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.09341 0.06984 0.00150 -0.14819 0.00622
48 4PZ -0.17074 0.10768 0.06135 -0.05109 -0.23021
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.52247 -0.07776 1.97839 0.07463 0.64608
51 5PZ -2.00135 1.18045 -1.19389 -0.93869 0.83750
52 6D 0 -0.02753 -0.05269 -0.01094 0.03622 -0.09967
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00067 0.01303 -0.07191 -0.08003 -0.01486
55 6D+2 -0.01936 -0.04325 0.03027 0.14100 0.01669
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03530 0.06066 -0.03108 0.02633 0.01895
58 2S -0.02815 -0.09251 -0.02922 -0.02060 -0.12655
59 3S -0.94651 -1.06189 1.43331 -0.75465 0.07656
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.09673 0.22800 0.21633 -0.08137 0.06943
62 4PZ -0.01737 0.07790 0.05907 0.08054 -0.09979
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.37632 0.45442 0.95385 -0.18882 0.00862
65 5PZ -0.13907 -0.00545 1.08576 -0.24815 -0.21414
66 6D 0 -0.01379 -0.02033 0.02166 -0.03769 0.03315
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.01013 0.00853 0.02224 -0.02248 0.03468
69 6D+2 -0.00643 -0.02019 -0.03020 0.01521 0.01803
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03530 -0.06066 0.03108 0.02633 0.01895
72 2S -0.02815 0.09251 0.02922 -0.02060 -0.12655
73 3S -0.94651 1.06189 -1.43331 -0.75465 0.07656
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.09673 0.22800 0.21633 0.08137 -0.06943
76 4PZ -0.01737 -0.07790 -0.05907 0.08054 -0.09979
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.37632 0.45442 0.95385 0.18882 -0.00862
79 5PZ -0.13907 0.00545 -1.08576 -0.24815 -0.21414
80 6D 0 -0.01379 0.02033 -0.02166 -0.03769 0.03315
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.01013 0.00853 0.02224 0.02248 -0.03468
83 6D+2 -0.00643 0.02019 0.03020 0.01521 0.01803
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.07498 -0.21366 0.19197 -0.35051 -0.03305
86 2S -0.61894 0.10280 -0.50361 0.08558 0.21714
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.01215 -0.03418 0.02047 -0.08000 -0.00880
89 3PZ -0.00800 0.00661 -0.03206 0.01778 0.03401
90 8 H 1S 0.07498 0.21366 -0.19197 -0.35051 -0.03305
91 2S -0.61894 -0.10280 0.50361 0.08558 0.21714
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.01215 -0.03418 0.02047 0.08000 0.00880
94 3PZ -0.00800 -0.00661 0.03206 0.01778 0.03401
95 9 H 1S 0.21544 -0.09847 -0.10191 -0.42264 0.20706
96 2S 0.17164 -0.10382 1.11488 0.39057 -0.37930
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.02730 -0.00524 0.00467 -0.04316 0.03885
99 3PZ 0.02138 -0.01620 -0.02933 -0.08298 0.02379
100 10 H 1S 0.21544 0.09847 0.10191 -0.42264 0.20706
101 2S 0.17164 0.10382 -1.11488 0.39057 -0.37930
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.02730 -0.00524 0.00467 0.04316 -0.03885
104 3PZ 0.02138 0.01620 0.02933 -0.08298 0.02379
36 37 38 39 40
(B1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.65544 0.67670 0.70742 0.71559 0.71566
1 1 C 1S 0.00000 0.04585 0.00000 -0.08334 -0.03626
2 2S 0.00000 -0.00542 0.00000 -0.01079 -0.36687
3 3S 0.00000 -2.87238 0.00000 1.11040 -0.23246
4 4PX 0.52278 0.00000 -0.33430 0.00000 0.00000
5 4PY 0.00000 -0.14395 0.00000 -0.25663 0.33712
6 4PZ 0.00000 0.04357 0.00000 0.29514 0.00107
7 5PX -0.41572 0.00000 0.38220 0.00000 0.00000
8 5PY 0.00000 -1.44045 0.00000 -0.56953 -0.63979
9 5PZ 0.00000 3.37109 0.00000 -0.99523 0.03309
10 6D 0 0.00000 -0.00719 0.00000 -0.05970 -0.09323
11 6D+1 -0.06869 0.00000 0.08773 0.00000 0.00000
12 6D-1 0.00000 0.03111 0.00000 -0.02176 0.08761
13 6D+2 0.00000 0.02901 0.00000 0.14358 0.13696
14 6D-2 -0.05117 0.00000 -0.04775 0.00000 0.00000
15 2 C 1S 0.00000 -0.04585 0.00000 0.08334 -0.03626
16 2S 0.00000 0.00542 0.00000 0.01079 -0.36687
17 3S 0.00000 2.87238 0.00000 -1.11040 -0.23246
18 4PX 0.52278 0.00000 0.33430 0.00000 0.00000
19 4PY 0.00000 -0.14395 0.00000 -0.25663 -0.33712
20 4PZ 0.00000 -0.04357 0.00000 -0.29514 0.00107
21 5PX -0.41572 0.00000 -0.38220 0.00000 0.00000
22 5PY 0.00000 -1.44045 0.00000 -0.56953 0.63979
23 5PZ 0.00000 -3.37109 0.00000 0.99523 0.03309
24 6D 0 0.00000 0.00719 0.00000 0.05970 -0.09323
25 6D+1 -0.06869 0.00000 -0.08773 0.00000 0.00000
26 6D-1 0.00000 0.03111 0.00000 -0.02176 -0.08761
27 6D+2 0.00000 -0.02901 0.00000 -0.14358 0.13696
28 6D-2 0.05117 0.00000 -0.04775 0.00000 0.00000
29 3 C 1S 0.00000 -0.07539 0.00000 -0.01442 0.03001
30 2S 0.00000 0.11369 0.00000 -0.28529 -0.22188
31 3S 0.00000 2.83806 0.00000 -0.11180 0.23790
32 4PX 0.43230 0.00000 -0.59478 0.00000 0.00000
33 4PY 0.00000 0.01367 0.00000 0.15661 0.02148
34 4PZ 0.00000 -0.02535 0.00000 -0.24456 -0.37696
35 5PX -0.36926 0.00000 0.68474 0.00000 0.00000
36 5PY 0.00000 -1.80882 0.00000 0.11061 0.05817
37 5PZ 0.00000 3.16755 0.00000 0.12040 0.90159
38 6D 0 0.00000 0.03662 0.00000 -0.02599 -0.00508
39 6D+1 0.03971 0.00000 -0.03469 0.00000 0.00000
40 6D-1 0.00000 -0.07488 0.00000 -0.00175 -0.07538
41 6D+2 0.00000 0.04937 0.00000 0.09967 -0.04248
42 6D-2 -0.04070 0.00000 0.08124 0.00000 0.00000
43 4 C 1S 0.00000 0.07539 0.00000 0.01442 0.03001
44 2S 0.00000 -0.11369 0.00000 0.28529 -0.22188
45 3S 0.00000 -2.83806 0.00000 0.11180 0.23790
46 4PX 0.43230 0.00000 0.59478 0.00000 0.00000
47 4PY 0.00000 0.01367 0.00000 0.15661 -0.02148
48 4PZ 0.00000 0.02535 0.00000 0.24456 -0.37696
49 5PX -0.36926 0.00000 -0.68474 0.00000 0.00000
50 5PY 0.00000 -1.80882 0.00000 0.11061 -0.05817
51 5PZ 0.00000 -3.16755 0.00000 -0.12040 0.90159
52 6D 0 0.00000 -0.03662 0.00000 0.02599 -0.00508
53 6D+1 0.03971 0.00000 0.03469 0.00000 0.00000
54 6D-1 0.00000 -0.07488 0.00000 -0.00175 0.07538
55 6D+2 0.00000 -0.04937 0.00000 -0.09967 -0.04248
56 6D-2 0.04070 0.00000 0.08124 0.00000 0.00000
57 5 N 1S 0.00000 0.05705 0.00000 -0.00704 -0.00344
58 2S 0.00000 -0.11869 0.00000 -0.02344 -0.00909
59 3S 0.00000 -0.79469 0.00000 0.34020 0.43420
60 4PX 0.06427 0.00000 0.00094 0.00000 0.00000
61 4PY 0.00000 0.30604 0.00000 -0.06620 0.05475
62 4PZ 0.00000 -0.13876 0.00000 -0.05762 -0.08147
63 5PX 0.04575 0.00000 -0.10172 0.00000 0.00000
64 5PY 0.00000 1.71422 0.00000 -0.27095 0.07441
65 5PZ 0.00000 -0.00029 0.00000 -0.01958 0.03578
66 6D 0 0.00000 0.00837 0.00000 -0.00690 0.02811
67 6D+1 0.01649 0.00000 -0.03601 0.00000 0.00000
68 6D-1 0.00000 0.02646 0.00000 0.01149 0.02601
69 6D+2 0.00000 -0.01686 0.00000 0.00079 -0.00749
70 6D-2 0.01275 0.00000 -0.00457 0.00000 0.00000
71 6 N 1S 0.00000 -0.05705 0.00000 0.00704 -0.00344
72 2S 0.00000 0.11869 0.00000 0.02344 -0.00909
73 3S 0.00000 0.79469 0.00000 -0.34020 0.43420
74 4PX 0.06427 0.00000 -0.00094 0.00000 0.00000
75 4PY 0.00000 0.30604 0.00000 -0.06620 -0.05475
76 4PZ 0.00000 0.13876 0.00000 0.05762 -0.08147
77 5PX 0.04575 0.00000 0.10172 0.00000 0.00000
78 5PY 0.00000 1.71422 0.00000 -0.27095 -0.07441
79 5PZ 0.00000 0.00029 0.00000 0.01958 0.03578
80 6D 0 0.00000 -0.00837 0.00000 0.00690 0.02811
81 6D+1 0.01649 0.00000 0.03601 0.00000 0.00000
82 6D-1 0.00000 0.02646 0.00000 0.01149 -0.02601
83 6D+2 0.00000 0.01686 0.00000 -0.00079 -0.00749
84 6D-2 -0.01275 0.00000 -0.00457 0.00000 0.00000
85 7 H 1S 0.00000 -0.15478 0.00000 -0.16841 0.28039
86 2S 0.00000 1.15447 0.00000 0.00866 -0.19947
87 3PX 0.01707 0.00000 -0.00355 0.00000 0.00000
88 3PY 0.00000 -0.05451 0.00000 -0.04869 0.05046
89 3PZ 0.00000 -0.00340 0.00000 0.00969 -0.03317
90 8 H 1S 0.00000 0.15478 0.00000 0.16841 0.28039
91 2S 0.00000 -1.15447 0.00000 -0.00866 -0.19947
92 3PX 0.01707 0.00000 0.00355 0.00000 0.00000
93 3PY 0.00000 -0.05451 0.00000 -0.04869 -0.05046
94 3PZ 0.00000 0.00340 0.00000 -0.00969 -0.03317
95 9 H 1S 0.00000 0.06171 0.00000 -0.39231 -0.10459
96 2S 0.00000 -0.86337 0.00000 0.75243 0.02687
97 3PX 0.01026 0.00000 0.00399 0.00000 0.00000
98 3PY 0.00000 0.00715 0.00000 -0.08550 -0.00549
99 3PZ 0.00000 0.01884 0.00000 -0.07283 -0.04866
100 10 H 1S 0.00000 -0.06171 0.00000 0.39231 -0.10459
101 2S 0.00000 0.86337 0.00000 -0.75243 0.02687
102 3PX 0.01026 0.00000 -0.00399 0.00000 0.00000
103 3PY 0.00000 0.00715 0.00000 -0.08550 0.00549
104 3PZ 0.00000 -0.01884 0.00000 0.07283 -0.04866
41 42 43 44 45
(B1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.74767 0.75879 0.81035 0.82663 0.84774
1 1 C 1S 0.00000 -0.01255 0.00399 0.00000 0.01548
2 2S 0.00000 0.17164 0.00989 0.00000 -0.15568
3 3S 0.00000 0.04703 -1.82362 0.00000 -0.60234
4 4PX 0.42664 0.00000 0.00000 -0.65717 0.00000
5 4PY 0.00000 0.03740 -0.28962 0.00000 -0.10008
6 4PZ 0.00000 -0.05009 -0.16482 0.00000 -0.42348
7 5PX -0.64666 0.00000 0.00000 1.41153 0.00000
8 5PY 0.00000 -0.14776 2.62156 0.00000 0.13373
9 5PZ 0.00000 -0.21569 0.18936 0.00000 1.64875
10 6D 0 0.00000 0.01899 0.11726 0.00000 -0.04744
11 6D+1 0.00188 0.00000 0.00000 -0.02180 0.00000
12 6D-1 0.00000 -0.01988 0.07543 0.00000 0.20268
13 6D+2 0.00000 0.00994 0.15903 0.00000 0.00690
14 6D-2 -0.10792 0.00000 0.00000 -0.04684 0.00000
15 2 C 1S 0.00000 -0.01255 -0.00399 0.00000 0.01548
16 2S 0.00000 0.17164 -0.00989 0.00000 -0.15568
17 3S 0.00000 0.04703 1.82362 0.00000 -0.60234
18 4PX 0.42664 0.00000 0.00000 0.65717 0.00000
19 4PY 0.00000 -0.03740 -0.28962 0.00000 0.10008
20 4PZ 0.00000 -0.05009 0.16482 0.00000 -0.42348
21 5PX -0.64666 0.00000 0.00000 -1.41153 0.00000
22 5PY 0.00000 0.14776 2.62156 0.00000 -0.13373
23 5PZ 0.00000 -0.21569 -0.18936 0.00000 1.64875
24 6D 0 0.00000 0.01899 -0.11726 0.00000 -0.04744
25 6D+1 0.00188 0.00000 0.00000 0.02180 0.00000
26 6D-1 0.00000 0.01988 0.07543 0.00000 -0.20268
27 6D+2 0.00000 0.00994 -0.15903 0.00000 0.00690
28 6D-2 0.10792 0.00000 0.00000 -0.04684 0.00000
29 3 C 1S 0.00000 -0.03285 0.00912 0.00000 -0.01117
30 2S 0.00000 0.53987 -0.07110 0.00000 -0.06241
31 3S 0.00000 -0.62581 -0.04670 0.00000 1.05841
32 4PX -0.55225 0.00000 0.00000 0.38137 0.00000
33 4PY 0.00000 -0.30880 -0.33728 0.00000 0.38201
34 4PZ 0.00000 -0.38717 -0.28196 0.00000 -0.10609
35 5PX 0.84511 0.00000 0.00000 -0.82930 0.00000
36 5PY 0.00000 0.64009 0.40948 0.00000 -1.33734
37 5PZ 0.00000 0.12124 -0.28087 0.00000 0.89778
38 6D 0 0.00000 0.00115 -0.14510 0.00000 0.12516
39 6D+1 0.05734 0.00000 0.00000 -0.07459 0.00000
40 6D-1 0.00000 -0.10202 -0.12987 0.00000 -0.08591
41 6D+2 0.00000 0.09503 -0.09661 0.00000 0.08725
42 6D-2 -0.00654 0.00000 0.00000 0.01690 0.00000
43 4 C 1S 0.00000 -0.03285 -0.00912 0.00000 -0.01117
44 2S 0.00000 0.53987 0.07110 0.00000 -0.06241
45 3S 0.00000 -0.62581 0.04670 0.00000 1.05841
46 4PX -0.55225 0.00000 0.00000 -0.38137 0.00000
47 4PY 0.00000 0.30880 -0.33728 0.00000 -0.38201
48 4PZ 0.00000 -0.38717 0.28196 0.00000 -0.10609
49 5PX 0.84511 0.00000 0.00000 0.82930 0.00000
50 5PY 0.00000 -0.64009 0.40948 0.00000 1.33734
51 5PZ 0.00000 0.12124 0.28087 0.00000 0.89778
52 6D 0 0.00000 0.00115 0.14510 0.00000 0.12516
53 6D+1 0.05734 0.00000 0.00000 0.07459 0.00000
54 6D-1 0.00000 0.10202 -0.12987 0.00000 0.08591
55 6D+2 0.00000 0.09503 0.09661 0.00000 0.08725
56 6D-2 0.00654 0.00000 0.00000 0.01690 0.00000
57 5 N 1S 0.00000 0.02443 0.02545 0.00000 -0.00361
58 2S 0.00000 0.03271 -0.13233 0.00000 0.09847
59 3S 0.00000 0.10612 0.15252 0.00000 -0.13649
60 4PX -0.10387 0.00000 0.00000 0.06106 0.00000
61 4PY 0.00000 -0.19958 0.03036 0.00000 -0.05558
62 4PZ 0.00000 -0.11154 -0.16830 0.00000 -0.00015
63 5PX -0.05194 0.00000 0.00000 0.05393 0.00000
64 5PY 0.00000 -0.10947 -0.10506 0.00000 0.18570
65 5PZ 0.00000 0.03596 -0.03708 0.00000 -0.03388
66 6D 0 0.00000 0.04714 0.03451 0.00000 -0.04922
67 6D+1 -0.03339 0.00000 0.00000 0.02768 0.00000
68 6D-1 0.00000 0.12160 0.02135 0.00000 0.02205
69 6D+2 0.00000 -0.05348 -0.03111 0.00000 -0.01089
70 6D-2 -0.00719 0.00000 0.00000 0.00279 0.00000
71 6 N 1S 0.00000 0.02443 -0.02545 0.00000 -0.00361
72 2S 0.00000 0.03271 0.13233 0.00000 0.09847
73 3S 0.00000 0.10612 -0.15252 0.00000 -0.13649
74 4PX -0.10387 0.00000 0.00000 -0.06106 0.00000
75 4PY 0.00000 0.19958 0.03036 0.00000 0.05558
76 4PZ 0.00000 -0.11154 0.16830 0.00000 -0.00015
77 5PX -0.05194 0.00000 0.00000 -0.05393 0.00000
78 5PY 0.00000 0.10947 -0.10506 0.00000 -0.18570
79 5PZ 0.00000 0.03596 0.03708 0.00000 -0.03388
80 6D 0 0.00000 0.04714 -0.03451 0.00000 -0.04922
81 6D+1 -0.03339 0.00000 0.00000 -0.02768 0.00000
82 6D-1 0.00000 -0.12160 0.02135 0.00000 -0.02205
83 6D+2 0.00000 -0.05348 0.03111 0.00000 -0.01089
84 6D-2 0.00719 0.00000 0.00000 0.00279 0.00000
85 7 H 1S 0.00000 -0.26238 0.21936 0.00000 -0.24217
86 2S 0.00000 0.08744 -0.78108 0.00000 1.01199
87 3PX -0.01341 0.00000 0.00000 0.00212 0.00000
88 3PY 0.00000 -0.04288 0.12669 0.00000 -0.12716
89 3PZ 0.00000 -0.05793 -0.01510 0.00000 0.00795
90 8 H 1S 0.00000 -0.26238 -0.21936 0.00000 -0.24217
91 2S 0.00000 0.08744 0.78108 0.00000 1.01199
92 3PX -0.01341 0.00000 0.00000 -0.00212 0.00000
93 3PY 0.00000 0.04288 0.12669 0.00000 0.12716
94 3PZ 0.00000 -0.05793 0.01510 0.00000 0.00795
95 9 H 1S 0.00000 -0.06339 0.04206 0.00000 0.10531
96 2S 0.00000 0.17722 -0.94491 0.00000 -1.20826
97 3PX -0.00918 0.00000 0.00000 0.00518 0.00000
98 3PY 0.00000 0.00231 0.05552 0.00000 0.06292
99 3PZ 0.00000 -0.02135 0.04824 0.00000 0.12587
100 10 H 1S 0.00000 -0.06339 -0.04206 0.00000 0.10531
101 2S 0.00000 0.17722 0.94491 0.00000 -1.20826
102 3PX -0.00918 0.00000 0.00000 -0.00518 0.00000
103 3PY 0.00000 -0.00231 0.05552 0.00000 -0.06292
104 3PZ 0.00000 -0.02135 -0.04824 0.00000 0.12587
46 47 48 49 50
(A1)--V (B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.91639 0.92924 0.95512 0.96460 1.02732
1 1 C 1S 0.00253 0.00615 -0.02118 -0.00490 -0.00412
2 2S -0.36487 -0.10207 -0.09568 -0.49706 -0.23588
3 3S 0.76647 0.88127 -1.08945 1.73169 2.56580
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.01323 -0.17468 -0.40594 -0.21235 0.00551
6 4PZ 0.14623 0.31922 -0.42647 -0.26600 -0.08242
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.28170 -0.28709 1.46379 0.72345 -1.23228
9 5PZ -0.70042 -0.82063 2.31774 0.60139 -0.27087
10 6D 0 0.10460 0.09537 0.01587 0.04600 0.00378
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.01200 -0.07044 -0.00397 0.07877 0.04974
13 6D+2 0.03289 0.00964 0.12106 0.01028 -0.02908
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00253 -0.00615 0.02118 -0.00490 0.00412
16 2S -0.36487 0.10207 0.09568 -0.49706 0.23588
17 3S 0.76647 -0.88127 1.08945 1.73169 -2.56580
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.01323 -0.17468 -0.40594 0.21235 0.00551
20 4PZ 0.14623 -0.31922 0.42647 -0.26600 0.08242
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.28170 -0.28709 1.46379 -0.72345 -1.23228
23 5PZ -0.70042 0.82063 -2.31774 0.60139 0.27087
24 6D 0 0.10460 -0.09537 -0.01587 0.04600 -0.00378
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.01200 -0.07044 -0.00397 -0.07877 0.04974
27 6D+2 0.03289 -0.00964 -0.12106 0.01028 0.02908
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02054 0.00427 0.02612 -0.00600 -0.00520
30 2S -0.19653 -0.22776 -0.25243 -0.46337 -0.60866
31 3S -1.01460 0.10451 1.26386 1.32347 0.33970
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.07438 -0.31685 0.35434 -0.41144 -0.11769
34 4PZ 0.19407 0.36720 0.18315 0.01932 0.22358
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 1.18696 1.17389 -1.35781 0.85295 2.01748
37 5PZ 0.10474 -0.27259 -0.07217 -0.64572 -0.48877
38 6D 0 -0.15561 -0.10300 0.06223 -0.08508 0.04833
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.09289 0.18652 0.03587 0.02318 -0.07559
41 6D+2 0.10435 -0.08655 -0.05044 -0.11130 0.17785
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02054 -0.00427 -0.02612 -0.00600 0.00520
44 2S -0.19653 0.22776 0.25243 -0.46337 0.60866
45 3S -1.01460 -0.10451 -1.26386 1.32347 -0.33970
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.07438 -0.31685 0.35434 0.41144 -0.11769
48 4PZ 0.19407 -0.36720 -0.18315 0.01932 -0.22358
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -1.18696 1.17389 -1.35781 -0.85295 2.01748
51 5PZ 0.10474 0.27259 0.07217 -0.64572 0.48877
52 6D 0 -0.15561 0.10300 -0.06223 -0.08508 -0.04833
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.09289 0.18652 0.03587 -0.02318 -0.07559
55 6D+2 0.10435 0.08655 0.05044 -0.11130 -0.17785
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.03087 0.02201 -0.01789 0.00574 -0.04694
58 2S 0.12776 -0.04016 0.17236 -0.04838 0.02305
59 3S 0.89476 -0.53598 -0.84768 -0.31021 1.58196
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.07611 0.12909 -0.02975 -0.02637 0.24730
62 4PZ -0.45705 0.27832 0.27660 0.12508 -0.26862
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.35391 0.65680 0.24903 -0.24939 -1.34906
65 5PZ 0.93600 -0.21926 -0.19849 -0.13338 1.06373
66 6D 0 -0.00783 -0.00819 -0.04353 0.00992 -0.06381
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.03607 -0.02828 -0.01753 -0.01920 -0.01963
69 6D+2 -0.04046 0.01525 0.03610 0.00498 -0.03469
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.03087 -0.02201 0.01789 0.00574 0.04694
72 2S 0.12776 0.04016 -0.17236 -0.04838 -0.02305
73 3S 0.89476 0.53598 0.84768 -0.31021 -1.58196
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.07611 0.12909 -0.02975 0.02637 0.24730
76 4PZ -0.45705 -0.27832 -0.27660 0.12508 0.26862
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.35391 0.65680 0.24903 0.24939 -1.34906
79 5PZ 0.93600 0.21926 0.19849 -0.13338 -1.06373
80 6D 0 -0.00783 0.00819 0.04353 0.00992 0.06381
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.03607 -0.02828 -0.01753 0.01920 -0.01963
83 6D+2 -0.04046 -0.01525 -0.03610 0.00498 0.03469
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.19618 -0.04526 0.01012 -0.05541 -0.32987
86 2S -0.44607 -0.97126 0.51842 -1.07473 -0.95730
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00098 0.12191 -0.03390 0.16963 0.03715
89 3PZ -0.01627 0.05644 0.03435 0.00819 0.01725
90 8 H 1S -0.19618 0.04526 -0.01012 -0.05541 0.32987
91 2S -0.44607 0.97126 -0.51842 -1.07473 0.95730
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00098 0.12191 -0.03390 -0.16963 0.03715
94 3PZ -0.01627 -0.05644 -0.03435 0.00819 -0.01725
95 9 H 1S 0.14555 -0.06017 -0.14164 -0.21350 0.06716
96 2S 0.12024 0.39258 -1.42352 -0.89465 0.04352
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00218 -0.06648 0.03615 0.07051 0.02860
99 3PZ 0.03590 0.00077 0.11657 0.10696 0.06666
100 10 H 1S 0.14555 0.06017 0.14164 -0.21350 -0.06716
101 2S 0.12024 -0.39258 1.42352 -0.89465 -0.04352
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00218 -0.06648 0.03615 -0.07051 0.02860
104 3PZ 0.03590 -0.00077 -0.11657 0.10696 -0.06666
51 52 53 54 55
(B1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 1.03580 1.07831 1.08743 1.11105 1.17379
1 1 C 1S 0.00000 0.00116 0.00000 0.01850 0.00000
2 2S 0.00000 -0.40017 0.00000 0.78027 0.00000
3 3S 0.00000 0.32481 0.00000 -2.62878 0.00000
4 4PX -0.15390 0.00000 0.09875 0.00000 -0.03982
5 4PY 0.00000 0.35294 0.00000 0.07115 0.00000
6 4PZ 0.00000 -0.21674 0.00000 -0.05018 0.00000
7 5PX 0.17186 0.00000 -0.00335 0.00000 0.30171
8 5PY 0.00000 -2.51522 0.00000 -0.75937 0.00000
9 5PZ 0.00000 2.99169 0.00000 0.79743 0.00000
10 6D 0 0.00000 -0.26059 0.00000 -0.09536 0.00000
11 6D+1 -0.22926 0.00000 0.25266 0.00000 0.05363
12 6D-1 0.00000 0.05958 0.00000 0.11006 0.00000
13 6D+2 0.00000 -0.07634 0.00000 -0.08919 0.00000
14 6D-2 -0.10804 0.00000 0.12563 0.00000 -0.01460
15 2 C 1S 0.00000 -0.00116 0.00000 0.01850 0.00000
16 2S 0.00000 0.40017 0.00000 0.78027 0.00000
17 3S 0.00000 -0.32481 0.00000 -2.62878 0.00000
18 4PX -0.15390 0.00000 0.09875 0.00000 0.03982
19 4PY 0.00000 0.35294 0.00000 -0.07115 0.00000
20 4PZ 0.00000 0.21674 0.00000 -0.05018 0.00000
21 5PX 0.17186 0.00000 -0.00335 0.00000 -0.30171
22 5PY 0.00000 -2.51522 0.00000 0.75937 0.00000
23 5PZ 0.00000 -2.99169 0.00000 0.79743 0.00000
24 6D 0 0.00000 0.26059 0.00000 -0.09536 0.00000
25 6D+1 -0.22926 0.00000 0.25266 0.00000 -0.05363
26 6D-1 0.00000 0.05958 0.00000 -0.11006 0.00000
27 6D+2 0.00000 0.07634 0.00000 -0.08919 0.00000
28 6D-2 0.10804 0.00000 -0.12563 0.00000 -0.01460
29 3 C 1S 0.00000 -0.01424 0.00000 -0.02108 0.00000
30 2S 0.00000 -0.60927 0.00000 -0.82801 0.00000
31 3S 0.00000 4.71745 0.00000 3.39454 0.00000
32 4PX 0.08753 0.00000 0.13061 0.00000 0.08613
33 4PY 0.00000 -0.12902 0.00000 -0.08710 0.00000
34 4PZ 0.00000 -0.29057 0.00000 -0.10928 0.00000
35 5PX -0.35882 0.00000 -0.29534 0.00000 -0.55259
36 5PY 0.00000 -1.14352 0.00000 0.09737 0.00000
37 5PZ 0.00000 1.53981 0.00000 0.67321 0.00000
38 6D 0 0.00000 0.06909 0.00000 0.12438 0.00000
39 6D+1 0.08167 0.00000 0.04915 0.00000 0.00626
40 6D-1 0.00000 0.02295 0.00000 -0.09261 0.00000
41 6D+2 0.00000 -0.04958 0.00000 0.07121 0.00000
42 6D-2 -0.20208 0.00000 0.25107 0.00000 0.08170
43 4 C 1S 0.00000 0.01424 0.00000 -0.02108 0.00000
44 2S 0.00000 0.60927 0.00000 -0.82801 0.00000
45 3S 0.00000 -4.71745 0.00000 3.39454 0.00000
46 4PX 0.08753 0.00000 0.13061 0.00000 -0.08613
47 4PY 0.00000 -0.12902 0.00000 0.08710 0.00000
48 4PZ 0.00000 0.29057 0.00000 -0.10928 0.00000
49 5PX -0.35882 0.00000 -0.29534 0.00000 0.55259
50 5PY 0.00000 -1.14352 0.00000 -0.09737 0.00000
51 5PZ 0.00000 -1.53981 0.00000 0.67321 0.00000
52 6D 0 0.00000 -0.06909 0.00000 0.12438 0.00000
53 6D+1 0.08167 0.00000 0.04915 0.00000 -0.00626
54 6D-1 0.00000 0.02295 0.00000 0.09261 0.00000
55 6D+2 0.00000 0.04958 0.00000 0.07121 0.00000
56 6D-2 0.20208 0.00000 -0.25107 0.00000 0.08170
57 5 N 1S 0.00000 0.03426 0.00000 -0.00155 0.00000
58 2S 0.00000 -0.04475 0.00000 0.01750 0.00000
59 3S 0.00000 -0.81474 0.00000 -0.52761 0.00000
60 4PX -0.52514 0.00000 -0.46195 0.00000 -0.70634
61 4PY 0.00000 0.06388 0.00000 0.18785 0.00000
62 4PZ 0.00000 0.19153 0.00000 -0.12563 0.00000
63 5PX 0.53573 0.00000 0.56660 0.00000 1.29700
64 5PY 0.00000 0.01130 0.00000 -0.50750 0.00000
65 5PZ 0.00000 -1.14646 0.00000 -0.02189 0.00000
66 6D 0 0.00000 -0.01203 0.00000 -0.05540 0.00000
67 6D+1 0.00457 0.00000 -0.05870 0.00000 -0.02651
68 6D-1 0.00000 0.00170 0.00000 0.03072 0.00000
69 6D+2 0.00000 0.00648 0.00000 0.07799 0.00000
70 6D-2 0.01398 0.00000 0.06400 0.00000 0.00406
71 6 N 1S 0.00000 -0.03426 0.00000 -0.00155 0.00000
72 2S 0.00000 0.04475 0.00000 0.01750 0.00000
73 3S 0.00000 0.81474 0.00000 -0.52761 0.00000
74 4PX -0.52514 0.00000 -0.46195 0.00000 0.70634
75 4PY 0.00000 0.06388 0.00000 -0.18785 0.00000
76 4PZ 0.00000 -0.19153 0.00000 -0.12563 0.00000
77 5PX 0.53573 0.00000 0.56660 0.00000 -1.29700
78 5PY 0.00000 0.01130 0.00000 0.50750 0.00000
79 5PZ 0.00000 1.14646 0.00000 -0.02189 0.00000
80 6D 0 0.00000 0.01203 0.00000 -0.05540 0.00000
81 6D+1 0.00457 0.00000 -0.05870 0.00000 0.02651
82 6D-1 0.00000 0.00170 0.00000 -0.03072 0.00000
83 6D+2 0.00000 -0.00648 0.00000 0.07799 0.00000
84 6D-2 -0.01398 0.00000 -0.06400 0.00000 0.00406
85 7 H 1S 0.00000 0.10900 0.00000 -0.20681 0.00000
86 2S 0.00000 -0.00633 0.00000 -0.49758 0.00000
87 3PX -0.10960 0.00000 0.07706 0.00000 -0.04111
88 3PY 0.00000 0.13095 0.00000 0.08832 0.00000
89 3PZ 0.00000 -0.00804 0.00000 0.01472 0.00000
90 8 H 1S 0.00000 -0.10900 0.00000 -0.20681 0.00000
91 2S 0.00000 0.00633 0.00000 -0.49758 0.00000
92 3PX -0.10960 0.00000 0.07706 0.00000 0.04111
93 3PY 0.00000 0.13095 0.00000 -0.08832 0.00000
94 3PZ 0.00000 0.00804 0.00000 0.01472 0.00000
95 9 H 1S 0.00000 -0.24690 0.00000 0.03534 0.00000
96 2S 0.00000 -0.42836 0.00000 0.24284 0.00000
97 3PX -0.09734 0.00000 0.13656 0.00000 0.07467
98 3PY 0.00000 0.02911 0.00000 -0.04498 0.00000
99 3PZ 0.00000 -0.00320 0.00000 -0.06966 0.00000
100 10 H 1S 0.00000 0.24690 0.00000 0.03534 0.00000
101 2S 0.00000 0.42836 0.00000 0.24284 0.00000
102 3PX -0.09734 0.00000 0.13656 0.00000 -0.07467
103 3PY 0.00000 0.02911 0.00000 0.04498 0.00000
104 3PZ 0.00000 0.00320 0.00000 -0.06966 0.00000
56 57 58 59 60
(B1)--V (A1)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 1.17690 1.20570 1.21280 1.24574 1.27792
1 1 C 1S 0.00000 -0.01173 -0.01773 0.00000 -0.01020
2 2S 0.00000 -0.07584 -0.26145 0.00000 -0.78456
3 3S 0.00000 1.91090 2.98349 0.00000 1.95076
4 4PX 0.05869 0.00000 0.00000 0.14108 0.00000
5 4PY 0.00000 -0.17699 0.03156 0.00000 0.02288
6 4PZ 0.00000 -0.13973 -0.16890 0.00000 0.11048
7 5PX -0.02831 0.00000 0.00000 -0.17653 0.00000
8 5PY 0.00000 1.66798 -2.13489 0.00000 1.49598
9 5PZ 0.00000 0.68755 1.16367 0.00000 0.79015
10 6D 0 0.00000 -0.00965 0.01523 0.00000 -0.07077
11 6D+1 -0.15591 0.00000 0.00000 0.24978 0.00000
12 6D-1 0.00000 -0.07293 -0.05854 0.00000 -0.15423
13 6D+2 0.00000 -0.05454 -0.08359 0.00000 -0.01342
14 6D-2 0.40182 0.00000 0.00000 0.06929 0.00000
15 2 C 1S 0.00000 -0.01173 0.01773 0.00000 0.01020
16 2S 0.00000 -0.07584 0.26145 0.00000 0.78456
17 3S 0.00000 1.91090 -2.98349 0.00000 -1.95076
18 4PX 0.05869 0.00000 0.00000 -0.14108 0.00000
19 4PY 0.00000 0.17699 0.03156 0.00000 0.02288
20 4PZ 0.00000 -0.13973 0.16890 0.00000 -0.11048
21 5PX -0.02831 0.00000 0.00000 0.17653 0.00000
22 5PY 0.00000 -1.66798 -2.13489 0.00000 1.49598
23 5PZ 0.00000 0.68755 -1.16367 0.00000 -0.79015
24 6D 0 0.00000 -0.00965 -0.01523 0.00000 0.07077
25 6D+1 -0.15591 0.00000 0.00000 -0.24978 0.00000
26 6D-1 0.00000 0.07293 -0.05854 0.00000 -0.15423
27 6D+2 0.00000 -0.05454 0.08359 0.00000 0.01342
28 6D-2 -0.40182 0.00000 0.00000 0.06929 0.00000
29 3 C 1S 0.00000 0.01492 -0.00707 0.00000 0.00756
30 2S 0.00000 0.34043 0.28897 0.00000 0.54819
31 3S 0.00000 -1.24745 -0.24549 0.00000 -1.70753
32 4PX -0.09531 0.00000 0.00000 0.14102 0.00000
33 4PY 0.00000 0.06882 -0.28711 0.00000 -0.05638
34 4PZ 0.00000 0.00675 -0.09462 0.00000 0.22147
35 5PX 0.00143 0.00000 0.00000 -0.15254 0.00000
36 5PY 0.00000 -1.04724 2.24681 0.00000 -0.83150
37 5PZ 0.00000 -1.18594 1.18188 0.00000 -1.27263
38 6D 0 0.00000 -0.00656 -0.05017 0.00000 -0.06815
39 6D+1 0.33344 0.00000 0.00000 -0.14441 0.00000
40 6D-1 0.00000 -0.07968 -0.04413 0.00000 0.04354
41 6D+2 0.00000 -0.04067 -0.00588 0.00000 -0.04412
42 6D-2 -0.01172 0.00000 0.00000 0.36557 0.00000
43 4 C 1S 0.00000 0.01492 0.00707 0.00000 -0.00756
44 2S 0.00000 0.34043 -0.28897 0.00000 -0.54819
45 3S 0.00000 -1.24745 0.24549 0.00000 1.70753
46 4PX -0.09531 0.00000 0.00000 -0.14102 0.00000
47 4PY 0.00000 -0.06882 -0.28711 0.00000 -0.05638
48 4PZ 0.00000 0.00675 0.09462 0.00000 -0.22147
49 5PX 0.00143 0.00000 0.00000 0.15254 0.00000
50 5PY 0.00000 1.04724 2.24681 0.00000 -0.83150
51 5PZ 0.00000 -1.18594 -1.18188 0.00000 1.27263
52 6D 0 0.00000 -0.00656 0.05017 0.00000 0.06815
53 6D+1 0.33344 0.00000 0.00000 0.14441 0.00000
54 6D-1 0.00000 0.07968 -0.04413 0.00000 0.04354
55 6D+2 0.00000 -0.04067 0.00588 0.00000 0.04412
56 6D-2 0.01172 0.00000 0.00000 0.36557 0.00000
57 5 N 1S 0.00000 0.00051 -0.00651 0.00000 0.00434
58 2S 0.00000 -0.09353 0.09011 0.00000 0.06145
59 3S 0.00000 -0.62151 0.32674 0.00000 -0.38996
60 4PX 0.07516 0.00000 0.00000 0.11006 0.00000
61 4PY 0.00000 0.23291 -0.45433 0.00000 0.14980
62 4PZ 0.00000 -0.33799 -0.05269 0.00000 -0.23055
63 5PX 0.02733 0.00000 0.00000 -0.11592 0.00000
64 5PY 0.00000 -0.45354 1.20873 0.00000 -0.19489
65 5PZ 0.00000 0.29189 0.53569 0.00000 0.36654
66 6D 0 0.00000 -0.01238 0.09966 0.00000 0.00750
67 6D+1 -0.04637 0.00000 0.00000 -0.01596 0.00000
68 6D-1 0.00000 0.06910 0.02145 0.00000 -0.00448
69 6D+2 0.00000 0.08550 0.03298 0.00000 -0.01676
70 6D-2 -0.08826 0.00000 0.00000 0.03461 0.00000
71 6 N 1S 0.00000 0.00051 0.00651 0.00000 -0.00434
72 2S 0.00000 -0.09353 -0.09011 0.00000 -0.06145
73 3S 0.00000 -0.62151 -0.32674 0.00000 0.38996
74 4PX 0.07516 0.00000 0.00000 -0.11006 0.00000
75 4PY 0.00000 -0.23291 -0.45433 0.00000 0.14980
76 4PZ 0.00000 -0.33799 0.05269 0.00000 0.23055
77 5PX 0.02733 0.00000 0.00000 0.11592 0.00000
78 5PY 0.00000 0.45354 1.20873 0.00000 -0.19489
79 5PZ 0.00000 0.29189 -0.53569 0.00000 -0.36654
80 6D 0 0.00000 -0.01238 -0.09966 0.00000 -0.00750
81 6D+1 -0.04637 0.00000 0.00000 0.01596 0.00000
82 6D-1 0.00000 -0.06910 0.02145 0.00000 -0.00448
83 6D+2 0.00000 0.08550 -0.03298 0.00000 0.01676
84 6D-2 0.08826 0.00000 0.00000 0.03461 0.00000
85 7 H 1S 0.00000 0.38763 -0.65179 0.00000 0.42825
86 2S 0.00000 0.51060 -0.69893 0.00000 0.46584
87 3PX -0.06832 0.00000 0.00000 0.24725 0.00000
88 3PY 0.00000 -0.00970 -0.03646 0.00000 0.01095
89 3PZ 0.00000 -0.03563 -0.07175 0.00000 -0.04845
90 8 H 1S 0.00000 0.38763 0.65179 0.00000 -0.42825
91 2S 0.00000 0.51060 0.69893 0.00000 -0.46584
92 3PX -0.06832 0.00000 0.00000 -0.24725 0.00000
93 3PY 0.00000 0.00970 -0.03646 0.00000 0.01095
94 3PZ 0.00000 -0.03563 0.07175 0.00000 0.04845
95 9 H 1S 0.00000 -0.61003 -0.30322 0.00000 -0.66487
96 2S 0.00000 -0.68409 -0.27320 0.00000 -0.77737
97 3PX 0.06560 0.00000 0.00000 0.18168 0.00000
98 3PY 0.00000 0.05542 -0.03142 0.00000 -0.01371
99 3PZ 0.00000 -0.02382 0.05318 0.00000 -0.02771
100 10 H 1S 0.00000 -0.61003 0.30322 0.00000 0.66487
101 2S 0.00000 -0.68409 0.27320 0.00000 0.77737
102 3PX 0.06560 0.00000 0.00000 -0.18168 0.00000
103 3PY 0.00000 -0.05542 -0.03142 0.00000 -0.01371
104 3PZ 0.00000 -0.02382 -0.05318 0.00000 0.02771
61 62 63 64 65
(A1)--V (B1)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 1.28467 1.34715 1.40788 1.42471 1.49223
1 1 C 1S -0.00399 0.00000 -0.05091 0.00000 -0.07047
2 2S -0.31852 0.00000 -0.88392 0.00000 -0.68136
3 3S 1.68346 0.00000 5.45412 0.00000 7.50023
4 4PX 0.00000 -0.11256 0.00000 -0.12237 0.00000
5 4PY -0.01079 0.00000 0.06004 0.00000 -0.20518
6 4PZ 0.00976 0.00000 0.13965 0.00000 0.05774
7 5PX 0.00000 0.21799 0.00000 0.27706 0.00000
8 5PY -0.09084 0.00000 -3.18002 0.00000 -1.41590
9 5PZ -1.23927 0.00000 -3.11907 0.00000 -4.40477
10 6D 0 -0.03817 0.00000 -0.04714 0.00000 0.05360
11 6D+1 0.00000 -0.17822 0.00000 -0.20298 0.00000
12 6D-1 -0.07499 0.00000 0.13219 0.00000 0.11002
13 6D+2 0.17884 0.00000 -0.08123 0.00000 -0.06331
14 6D-2 0.00000 -0.16627 0.00000 0.14661 0.00000
15 2 C 1S -0.00399 0.00000 0.05091 0.00000 0.07047
16 2S -0.31852 0.00000 0.88392 0.00000 0.68136
17 3S 1.68346 0.00000 -5.45412 0.00000 -7.50023
18 4PX 0.00000 -0.11256 0.00000 0.12237 0.00000
19 4PY 0.01079 0.00000 0.06004 0.00000 -0.20518
20 4PZ 0.00976 0.00000 -0.13965 0.00000 -0.05774
21 5PX 0.00000 0.21799 0.00000 -0.27706 0.00000
22 5PY 0.09084 0.00000 -3.18002 0.00000 -1.41590
23 5PZ -1.23927 0.00000 3.11907 0.00000 4.40477
24 6D 0 -0.03817 0.00000 0.04714 0.00000 -0.05360
25 6D+1 0.00000 -0.17822 0.00000 0.20298 0.00000
26 6D-1 0.07499 0.00000 0.13219 0.00000 0.11002
27 6D+2 0.17884 0.00000 0.08123 0.00000 0.06331
28 6D-2 0.00000 0.16627 0.00000 0.14661 0.00000
29 3 C 1S 0.03356 0.00000 0.00546 0.00000 0.04528
30 2S 0.33782 0.00000 -0.16753 0.00000 0.65112
31 3S -1.13157 0.00000 -3.75130 0.00000 -3.57823
32 4PX 0.00000 0.04260 0.00000 0.00073 0.00000
33 4PY -0.08510 0.00000 0.15152 0.00000 -0.09410
34 4PZ 0.14920 0.00000 0.02555 0.00000 -0.22220
35 5PX 0.00000 -0.29474 0.00000 -0.44449 0.00000
36 5PY 1.15893 0.00000 0.83184 0.00000 2.81012
37 5PZ -1.55112 0.00000 1.42880 0.00000 -2.63686
38 6D 0 0.15649 0.00000 -0.23202 0.00000 0.12214
39 6D+1 0.00000 0.21646 0.00000 0.45020 0.00000
40 6D-1 0.16664 0.00000 0.03144 0.00000 0.28937
41 6D+2 0.24438 0.00000 0.08602 0.00000 0.05502
42 6D-2 0.00000 0.35047 0.00000 0.32906 0.00000
43 4 C 1S 0.03356 0.00000 -0.00546 0.00000 -0.04528
44 2S 0.33782 0.00000 0.16753 0.00000 -0.65112
45 3S -1.13157 0.00000 3.75130 0.00000 3.57823
46 4PX 0.00000 0.04260 0.00000 -0.00073 0.00000
47 4PY 0.08510 0.00000 0.15152 0.00000 -0.09410
48 4PZ 0.14920 0.00000 -0.02555 0.00000 0.22220
49 5PX 0.00000 -0.29474 0.00000 0.44449 0.00000
50 5PY -1.15893 0.00000 0.83184 0.00000 2.81012
51 5PZ -1.55112 0.00000 -1.42880 0.00000 2.63686
52 6D 0 0.15649 0.00000 0.23202 0.00000 -0.12214
53 6D+1 0.00000 0.21646 0.00000 -0.45020 0.00000
54 6D-1 -0.16664 0.00000 0.03144 0.00000 0.28937
55 6D+2 0.24438 0.00000 -0.08602 0.00000 -0.05502
56 6D-2 0.00000 -0.35047 0.00000 0.32906 0.00000
57 5 N 1S -0.01401 0.00000 -0.00205 0.00000 -0.00416
58 2S 0.37953 0.00000 0.27421 0.00000 0.27943
59 3S -1.08609 0.00000 -0.90617 0.00000 0.93537
60 4PX 0.00000 0.05626 0.00000 0.03806 0.00000
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70 6D-2 0.00000 -0.07057 0.00000 -0.00653 0.00000
71 6 N 1S -0.01401 0.00000 0.00205 0.00000 0.00416
72 2S 0.37953 0.00000 -0.27421 0.00000 -0.27943
73 3S -1.08609 0.00000 0.90617 0.00000 -0.93537
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75 4PY -0.39303 0.00000 -0.27743 0.00000 0.29800
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78 5PY 1.07986 0.00000 3.18207 0.00000 -2.44814
79 5PZ -0.06363 0.00000 -1.23025 0.00000 0.77442
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81 6D+1 0.00000 -0.15036 0.00000 0.13700 0.00000
82 6D-1 -0.07971 0.00000 -0.01853 0.00000 0.00881
83 6D+2 0.08448 0.00000 -0.06716 0.00000 0.10812
84 6D-2 0.00000 0.07057 0.00000 -0.00653 0.00000
85 7 H 1S 0.00069 0.00000 0.20633 0.00000 -0.33533
86 2S -0.35771 0.00000 0.12742 0.00000 -0.79528
87 3PX 0.00000 0.24535 0.00000 0.13217 0.00000
88 3PY -0.03594 0.00000 -0.02457 0.00000 -0.09370
89 3PZ 0.02313 0.00000 -0.05835 0.00000 -0.04752
90 8 H 1S 0.00069 0.00000 -0.20633 0.00000 0.33533
91 2S -0.35771 0.00000 -0.12742 0.00000 0.79528
92 3PX 0.00000 0.24535 0.00000 -0.13217 0.00000
93 3PY 0.03594 0.00000 -0.02457 0.00000 -0.09370
94 3PZ 0.02313 0.00000 0.05835 0.00000 0.04752
95 9 H 1S 0.38809 0.00000 0.52604 0.00000 0.33449
96 2S 0.31190 0.00000 1.03167 0.00000 1.02083
97 3PX 0.00000 -0.22976 0.00000 -0.17595 0.00000
98 3PY 0.04241 0.00000 0.10809 0.00000 0.13710
99 3PZ 0.09226 0.00000 0.09717 0.00000 0.14359
100 10 H 1S 0.38809 0.00000 -0.52604 0.00000 -0.33449
101 2S 0.31190 0.00000 -1.03167 0.00000 -1.02083
102 3PX 0.00000 -0.22976 0.00000 0.17595 0.00000
103 3PY -0.04241 0.00000 0.10809 0.00000 0.13710
104 3PZ 0.09226 0.00000 -0.09717 0.00000 -0.14359
66 67 68 69 70
(A1)--V (A1)--V (B1)--V (A2)--V (A1)--V
Eigenvalues -- 1.55497 1.65050 1.70018 1.73165 1.73568
1 1 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533
2 2S -0.47679 0.15089 0.00000 0.00000 -0.10159
3 3S 1.80223 0.47723 0.00000 0.00000 -0.07658
4 4PX 0.00000 0.00000 0.11037 0.18174 0.00000
5 4PY 0.17076 0.02255 0.00000 0.00000 -0.19567
6 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350
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8 5PY -0.29893 -0.32634 0.00000 0.00000 0.44067
9 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302
10 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935
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12 6D-1 0.17378 0.02985 0.00000 0.00000 -0.21253
13 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846
14 6D-2 0.00000 0.00000 0.23081 -0.36783 0.00000
15 2 C 1S -0.04115 -0.00490 0.00000 0.00000 -0.00533
16 2S -0.47679 0.15089 0.00000 0.00000 -0.10159
17 3S 1.80223 0.47723 0.00000 0.00000 -0.07658
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19 4PY -0.17076 -0.02255 0.00000 0.00000 0.19567
20 4PZ 0.08111 -0.06320 0.00000 0.00000 0.13350
21 5PX 0.00000 0.00000 0.19457 -0.94551 0.00000
22 5PY 0.29893 0.32634 0.00000 0.00000 -0.44067
23 5PZ -1.04090 -0.78328 0.00000 0.00000 -0.16302
24 6D 0 0.29499 0.12431 0.00000 0.00000 0.28935
25 6D+1 0.00000 0.00000 -0.33402 0.19221 0.00000
26 6D-1 -0.17378 -0.02985 0.00000 0.00000 0.21253
27 6D+2 -0.17594 0.24486 0.00000 0.00000 0.03846
28 6D-2 0.00000 0.00000 -0.23081 -0.36783 0.00000
29 3 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032
30 2S 0.03459 0.27729 0.00000 0.00000 -0.38939
31 3S -0.78882 -2.47665 0.00000 0.00000 0.14731
32 4PX 0.00000 0.00000 -0.11212 -0.02490 0.00000
33 4PY 0.02305 -0.00112 0.00000 0.00000 0.15013
34 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793
35 5PX 0.00000 0.00000 -0.20959 -0.52122 0.00000
36 5PY 1.97236 1.57250 0.00000 0.00000 -0.29023
37 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942
38 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505
39 6D+1 0.00000 0.00000 -0.29420 -0.36408 0.00000
40 6D-1 0.10488 -0.22707 0.00000 0.00000 -0.29967
41 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581
42 6D-2 0.00000 0.00000 0.20788 0.10916 0.00000
43 4 C 1S -0.00432 0.02851 0.00000 0.00000 -0.00032
44 2S 0.03459 0.27729 0.00000 0.00000 -0.38939
45 3S -0.78882 -2.47665 0.00000 0.00000 0.14731
46 4PX 0.00000 0.00000 -0.11212 0.02490 0.00000
47 4PY -0.02305 0.00112 0.00000 0.00000 -0.15013
48 4PZ 0.00318 0.06281 0.00000 0.00000 -0.12793
49 5PX 0.00000 0.00000 -0.20959 0.52122 0.00000
50 5PY -1.97236 -1.57250 0.00000 0.00000 0.29023
51 5PZ -0.97649 0.69438 0.00000 0.00000 0.57942
52 6D 0 0.04177 -0.20597 0.00000 0.00000 0.10505
53 6D+1 0.00000 0.00000 -0.29420 0.36408 0.00000
54 6D-1 -0.10488 0.22707 0.00000 0.00000 0.29967
55 6D+2 -0.35937 0.18505 0.00000 0.00000 0.00581
56 6D-2 0.00000 0.00000 -0.20788 0.10916 0.00000
57 5 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750
58 2S -0.22153 -0.97604 0.00000 0.00000 0.11636
59 3S 0.13022 2.77974 0.00000 0.00000 0.10047
60 4PX 0.00000 0.00000 0.04819 -0.10331 0.00000
61 4PY 0.24937 0.05987 0.00000 0.00000 0.12815
62 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697
63 5PX 0.00000 0.00000 0.09235 0.16252 0.00000
64 5PY -0.74834 0.24125 0.00000 0.00000 -0.03141
65 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473
66 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733
67 6D+1 0.00000 0.00000 -0.13962 0.02208 0.00000
68 6D-1 -0.01644 0.04147 0.00000 0.00000 -0.01462
69 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939
70 6D-2 0.00000 0.00000 0.45798 0.04276 0.00000
71 6 N 1S -0.01094 -0.03466 0.00000 0.00000 -0.00750
72 2S -0.22153 -0.97604 0.00000 0.00000 0.11636
73 3S 0.13022 2.77974 0.00000 0.00000 0.10047
74 4PX 0.00000 0.00000 0.04819 0.10331 0.00000
75 4PY -0.24937 -0.05987 0.00000 0.00000 -0.12815
76 4PZ -0.06272 0.09806 0.00000 0.00000 0.21697
77 5PX 0.00000 0.00000 0.09235 -0.16252 0.00000
78 5PY 0.74834 -0.24125 0.00000 0.00000 0.03141
79 5PZ 0.25231 0.87977 0.00000 0.00000 -0.14473
80 6D 0 0.07607 -0.08060 0.00000 0.00000 -0.02733
81 6D+1 0.00000 0.00000 -0.13962 -0.02208 0.00000
82 6D-1 0.01644 -0.04147 0.00000 0.00000 0.01462
83 6D+2 0.00844 0.23696 0.00000 0.00000 -0.05939
84 6D-2 0.00000 0.00000 -0.45798 0.04276 0.00000
85 7 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153
86 2S -0.64963 -0.32898 0.00000 0.00000 0.04469
87 3PX 0.00000 0.00000 -0.07556 0.24850 0.00000
88 3PY -0.13295 -0.06271 0.00000 0.00000 -0.02260
89 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327
90 8 H 1S -0.78386 -0.09018 0.00000 0.00000 0.08153
91 2S -0.64963 -0.32898 0.00000 0.00000 0.04469
92 3PX 0.00000 0.00000 -0.07556 -0.24850 0.00000
93 3PY 0.13295 0.06271 0.00000 0.00000 0.02260
94 3PZ -0.00172 0.12868 0.00000 0.00000 -0.36327
95 9 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091
96 2S 0.34418 0.28509 0.00000 0.00000 -0.05577
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98 3PY -0.02269 -0.08444 0.00000 0.00000 -0.22018
99 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079
100 10 H 1S -0.23972 0.09800 0.00000 0.00000 -0.00091
101 2S 0.34418 0.28509 0.00000 0.00000 -0.05577
102 3PX 0.00000 0.00000 -0.09920 0.47515 0.00000
103 3PY 0.02269 0.08444 0.00000 0.00000 0.22018
104 3PZ -0.02982 0.06170 0.00000 0.00000 0.16079
71 72 73 74 75
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.82247 1.83826 1.85323 1.87829 1.91199
1 1 C 1S -0.02601 -0.01802 0.00000 -0.02803 -0.00222
2 2S 0.17539 0.05279 0.00000 -0.47097 0.18390
3 3S 2.18497 1.65845 0.00000 -0.25844 1.78510
4 4PX 0.00000 0.00000 0.00555 0.00000 0.00000
5 4PY 0.03169 -0.06665 0.00000 0.24837 -0.16340
6 4PZ -0.21910 -0.03880 0.00000 0.06891 0.01479
7 5PX 0.00000 0.00000 0.11174 0.00000 0.00000
8 5PY -0.53940 1.22347 0.00000 -1.09781 -1.31368
9 5PZ -0.25083 -0.39710 0.00000 -0.67553 0.09250
10 6D 0 -0.08153 0.22139 0.00000 -0.05834 -0.18839
11 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000
12 6D-1 0.09584 -0.08147 0.00000 -0.35270 -0.06937
13 6D+2 -0.08408 0.03707 0.00000 -0.27043 0.11091
14 6D-2 0.00000 0.00000 0.07680 0.00000 0.00000
15 2 C 1S 0.02601 -0.01802 0.00000 -0.02803 0.00222
16 2S -0.17539 0.05279 0.00000 -0.47097 -0.18390
17 3S -2.18497 1.65845 0.00000 -0.25844 -1.78510
18 4PX 0.00000 0.00000 0.00555 0.00000 0.00000
19 4PY 0.03169 0.06665 0.00000 -0.24837 -0.16340
20 4PZ 0.21910 -0.03880 0.00000 0.06891 -0.01479
21 5PX 0.00000 0.00000 0.11174 0.00000 0.00000
22 5PY -0.53940 -1.22347 0.00000 1.09781 -1.31368
23 5PZ 0.25083 -0.39710 0.00000 -0.67553 -0.09250
24 6D 0 0.08153 0.22139 0.00000 -0.05834 0.18839
25 6D+1 0.00000 0.00000 -0.42616 0.00000 0.00000
26 6D-1 0.09584 0.08147 0.00000 0.35270 -0.06937
27 6D+2 0.08408 0.03707 0.00000 -0.27043 -0.11091
28 6D-2 0.00000 0.00000 -0.07680 0.00000 0.00000
29 3 C 1S -0.00155 0.00437 0.00000 -0.01639 0.03647
30 2S 0.07828 -0.13603 0.00000 -0.19372 0.67572
31 3S -0.44110 -0.59736 0.00000 -0.50408 -1.60101
32 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000
33 4PY -0.04653 0.04620 0.00000 -0.00285 -0.07760
34 4PZ -0.13340 -0.22434 0.00000 -0.20811 0.18794
35 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000
36 5PY 0.40396 -0.60397 0.00000 0.89384 1.34578
37 5PZ -1.24640 -1.55311 0.00000 0.81609 0.49286
38 6D 0 -0.08631 0.17844 0.00000 0.28387 -0.01515
39 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000
40 6D-1 0.34335 0.20671 0.00000 -0.02364 -0.06156
41 6D+2 -0.17876 -0.09425 0.00000 -0.06985 0.48767
42 6D-2 0.00000 0.00000 -0.15561 0.00000 0.00000
43 4 C 1S 0.00155 0.00437 0.00000 -0.01639 -0.03647
44 2S -0.07828 -0.13603 0.00000 -0.19372 -0.67572
45 3S 0.44110 -0.59736 0.00000 -0.50408 1.60101
46 4PX 0.00000 0.00000 -0.16898 0.00000 0.00000
47 4PY -0.04653 -0.04620 0.00000 0.00285 -0.07760
48 4PZ 0.13340 -0.22434 0.00000 -0.20811 -0.18794
49 5PX 0.00000 0.00000 -0.33040 0.00000 0.00000
50 5PY 0.40396 0.60397 0.00000 -0.89384 1.34578
51 5PZ 1.24640 -1.55311 0.00000 0.81609 -0.49286
52 6D 0 0.08631 0.17844 0.00000 0.28387 0.01515
53 6D+1 0.00000 0.00000 -0.27094 0.00000 0.00000
54 6D-1 0.34335 -0.20671 0.00000 0.02364 -0.06156
55 6D+2 0.17876 -0.09425 0.00000 -0.06985 -0.48767
56 6D-2 0.00000 0.00000 0.15561 0.00000 0.00000
57 5 N 1S 0.02184 0.02483 0.00000 -0.00601 -0.02360
58 2S -0.03759 0.16253 0.00000 -0.69826 -0.42125
59 3S -0.76797 -1.32484 0.00000 1.44955 2.01408
60 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000
61 4PY -0.02097 -0.12639 0.00000 -0.10520 -0.13501
62 4PZ -0.31731 -0.13211 0.00000 -0.13932 0.11437
63 5PX 0.00000 0.00000 0.10985 0.00000 0.00000
64 5PY -0.07742 -0.12682 0.00000 0.22334 0.01428
65 5PZ 0.20105 -0.24296 0.00000 0.40505 0.48437
66 6D 0 0.01146 -0.12721 0.00000 -0.06196 -0.05377
67 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000
68 6D-1 -0.02153 0.19104 0.00000 0.04416 0.07496
69 6D+2 0.01857 -0.04159 0.00000 0.03563 0.05346
70 6D-2 0.00000 0.00000 -0.09077 0.00000 0.00000
71 6 N 1S -0.02184 0.02483 0.00000 -0.00601 0.02360
72 2S 0.03759 0.16253 0.00000 -0.69826 0.42125
73 3S 0.76797 -1.32484 0.00000 1.44955 -2.01408
74 4PX 0.00000 0.00000 -0.11980 0.00000 0.00000
75 4PY -0.02097 0.12639 0.00000 0.10520 -0.13501
76 4PZ 0.31731 -0.13211 0.00000 -0.13932 -0.11437
77 5PX 0.00000 0.00000 0.10985 0.00000 0.00000
78 5PY -0.07742 0.12682 0.00000 -0.22334 0.01428
79 5PZ -0.20105 -0.24296 0.00000 0.40505 -0.48437
80 6D 0 -0.01146 -0.12721 0.00000 -0.06196 0.05377
81 6D+1 0.00000 0.00000 0.16989 0.00000 0.00000
82 6D-1 -0.02153 -0.19104 0.00000 -0.04416 0.07496
83 6D+2 -0.01857 -0.04159 0.00000 0.03563 -0.05346
84 6D-2 0.00000 0.00000 0.09077 0.00000 0.00000
85 7 H 1S -0.19318 0.23456 0.00000 -0.06213 0.16030
86 2S -0.08116 0.08756 0.00000 -0.30112 -0.39764
87 3PX 0.00000 0.00000 0.57775 0.00000 0.00000
88 3PY -0.03754 0.03967 0.00000 0.05918 0.20899
89 3PZ 0.57634 0.47198 0.00000 0.02111 0.07567
90 8 H 1S 0.19318 0.23456 0.00000 -0.06213 -0.16030
91 2S 0.08116 0.08756 0.00000 -0.30112 0.39764
92 3PX 0.00000 0.00000 0.57775 0.00000 0.00000
93 3PY -0.03754 -0.03967 0.00000 -0.05918 0.20899
94 3PZ -0.57634 0.47198 0.00000 0.02111 -0.07567
95 9 H 1S -0.14170 -0.27459 0.00000 0.49576 0.09059
96 2S 0.12985 -0.07327 0.00000 0.24981 0.04599
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98 3PY 0.14268 -0.31415 0.00000 0.25951 0.39065
99 3PZ -0.04725 0.22080 0.00000 0.08993 -0.09473
100 10 H 1S 0.14170 -0.27459 0.00000 0.49576 -0.09059
101 2S -0.12985 -0.07327 0.00000 0.24981 -0.04599
102 3PX 0.00000 0.00000 0.33911 0.00000 0.00000
103 3PY 0.14268 0.31415 0.00000 -0.25951 0.39065
104 3PZ 0.04725 0.22080 0.00000 0.08993 0.09473
76 77 78 79 80
(A1)--V (B1)--V (A2)--V (B2)--V (B2)--V
Eigenvalues -- 1.91792 1.94021 1.97829 1.97830 2.03823
1 1 C 1S 0.01496 0.00000 0.00000 0.00119 0.04032
2 2S 0.54332 0.00000 0.00000 0.07545 0.80604
3 3S -0.10201 0.00000 0.00000 -1.35458 -5.99279
4 4PX 0.00000 -0.21819 -0.09005 0.00000 0.00000
5 4PY 0.06011 0.00000 0.00000 -0.03302 -0.46127
6 4PZ -0.19535 0.00000 0.00000 0.07052 0.13244
7 5PX 0.00000 -0.21071 0.02579 0.00000 0.00000
8 5PY 0.23076 0.00000 0.00000 2.88877 0.00944
9 5PZ 0.00593 0.00000 0.00000 -2.01595 4.59120
10 6D 0 -0.20780 0.00000 0.00000 0.08731 -0.26841
11 6D+1 0.00000 -0.17126 -0.19975 0.00000 0.00000
12 6D-1 -0.21717 0.00000 0.00000 -0.28189 -0.04144
13 6D+2 0.17712 0.00000 0.00000 -0.00250 -0.32672
14 6D-2 0.00000 -0.36001 -0.21760 0.00000 0.00000
15 2 C 1S 0.01496 0.00000 0.00000 -0.00119 -0.04032
16 2S 0.54332 0.00000 0.00000 -0.07545 -0.80604
17 3S -0.10201 0.00000 0.00000 1.35458 5.99279
18 4PX 0.00000 -0.21819 0.09005 0.00000 0.00000
19 4PY -0.06011 0.00000 0.00000 -0.03302 -0.46127
20 4PZ -0.19535 0.00000 0.00000 -0.07052 -0.13244
21 5PX 0.00000 -0.21071 -0.02579 0.00000 0.00000
22 5PY -0.23076 0.00000 0.00000 2.88877 0.00944
23 5PZ 0.00593 0.00000 0.00000 2.01595 -4.59120
24 6D 0 -0.20780 0.00000 0.00000 -0.08731 0.26841
25 6D+1 0.00000 -0.17126 0.19975 0.00000 0.00000
26 6D-1 0.21717 0.00000 0.00000 -0.28189 -0.04144
27 6D+2 0.17712 0.00000 0.00000 0.00250 0.32672
28 6D-2 0.00000 0.36001 -0.21760 0.00000 0.00000
29 3 C 1S -0.00713 0.00000 0.00000 0.00214 -0.07312
30 2S -0.14877 0.00000 0.00000 0.05302 -0.54597
31 3S 0.32702 0.00000 0.00000 -1.62344 6.71749
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36 5PY 0.22552 0.00000 0.00000 -0.94863 -3.64553
37 5PZ -0.29226 0.00000 0.00000 -1.69340 1.82294
38 6D 0 -0.11500 0.00000 0.00000 0.33555 0.21750
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44 2S -0.14877 0.00000 0.00000 -0.05302 0.54597
45 3S 0.32702 0.00000 0.00000 1.62344 -6.71749
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50 5PY -0.22552 0.00000 0.00000 -0.94863 -3.64553
51 5PZ -0.29226 0.00000 0.00000 1.69340 -1.82294
52 6D 0 -0.11500 0.00000 0.00000 -0.33555 -0.21750
53 6D+1 0.00000 0.19365 -0.13246 0.00000 0.00000
54 6D-1 -0.12952 0.00000 0.00000 0.25395 0.11531
55 6D+2 -0.19256 0.00000 0.00000 -0.11676 0.15980
56 6D-2 0.00000 0.04772 -0.45296 0.00000 0.00000
57 5 N 1S 0.00240 0.00000 0.00000 0.02567 0.06325
58 2S -0.06352 0.00000 0.00000 0.12750 0.99706
59 3S -0.21580 0.00000 0.00000 -1.63093 -5.07826
60 4PX 0.00000 0.12011 -0.06912 0.00000 0.00000
61 4PY 0.04524 0.00000 0.00000 -0.18275 -0.11631
62 4PZ -0.23950 0.00000 0.00000 -0.23998 -0.12806
63 5PX 0.00000 -0.09827 0.22825 0.00000 0.00000
64 5PY -0.23617 0.00000 0.00000 0.08232 1.96279
65 5PZ 0.09856 0.00000 0.00000 -0.26918 -1.06817
66 6D 0 0.25602 0.00000 0.00000 -0.04268 0.12073
67 6D+1 0.00000 -0.27518 0.04970 0.00000 0.00000
68 6D-1 -0.25377 0.00000 0.00000 0.08241 -0.05369
69 6D+2 -0.04558 0.00000 0.00000 0.02329 -0.07879
70 6D-2 0.00000 0.13765 -0.09648 0.00000 0.00000
71 6 N 1S 0.00240 0.00000 0.00000 -0.02567 -0.06325
72 2S -0.06352 0.00000 0.00000 -0.12750 -0.99706
73 3S -0.21580 0.00000 0.00000 1.63093 5.07826
74 4PX 0.00000 0.12011 0.06912 0.00000 0.00000
75 4PY -0.04524 0.00000 0.00000 -0.18275 -0.11631
76 4PZ -0.23950 0.00000 0.00000 0.23998 0.12806
77 5PX 0.00000 -0.09827 -0.22825 0.00000 0.00000
78 5PY 0.23617 0.00000 0.00000 0.08232 1.96279
79 5PZ 0.09856 0.00000 0.00000 0.26918 1.06817
80 6D 0 0.25602 0.00000 0.00000 0.04268 -0.12073
81 6D+1 0.00000 -0.27518 -0.04970 0.00000 0.00000
82 6D-1 0.25377 0.00000 0.00000 0.08241 -0.05369
83 6D+2 -0.04558 0.00000 0.00000 -0.02329 0.07879
84 6D-2 0.00000 -0.13765 -0.09648 0.00000 0.00000
85 7 H 1S -0.26471 0.00000 0.00000 0.54145 0.16000
86 2S -0.06805 0.00000 0.00000 0.12535 0.89321
87 3PX 0.00000 -0.08499 0.68831 0.00000 0.00000
88 3PY -0.09696 0.00000 0.00000 0.18969 0.14808
89 3PZ -0.00153 0.00000 0.00000 0.16834 -0.20128
90 8 H 1S -0.26471 0.00000 0.00000 -0.54145 -0.16000
91 2S -0.06805 0.00000 0.00000 -0.12535 -0.89321
92 3PX 0.00000 -0.08499 -0.68831 0.00000 0.00000
93 3PY 0.09696 0.00000 0.00000 0.18969 0.14808
94 3PZ -0.00153 0.00000 0.00000 -0.16834 0.20128
95 9 H 1S 0.21109 0.00000 0.00000 0.27003 -0.23932
96 2S -0.11711 0.00000 0.00000 0.03544 -0.91570
97 3PX 0.00000 0.65384 0.35416 0.00000 0.00000
98 3PY -0.14915 0.00000 0.00000 -0.34661 0.25438
99 3PZ 0.32318 0.00000 0.00000 0.36165 -0.16235
100 10 H 1S 0.21109 0.00000 0.00000 -0.27003 0.23932
101 2S -0.11711 0.00000 0.00000 -0.03544 0.91570
102 3PX 0.00000 0.65384 -0.35416 0.00000 0.00000
103 3PY 0.14915 0.00000 0.00000 -0.34661 0.25438
104 3PZ 0.32318 0.00000 0.00000 -0.36165 0.16235
81 82 83 84 85
(A1)--V (A2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 2.12270 2.16690 2.17451 2.18666 2.20313
1 1 C 1S -0.03273 0.00000 0.05500 -0.07507 0.00000
2 2S 0.15816 0.00000 0.35652 -0.43996 0.00000
3 3S 1.47572 0.00000 -2.00101 5.68068 0.00000
4 4PX 0.00000 -0.10833 0.00000 0.00000 0.09713
5 4PY 0.21892 0.00000 -0.30914 -0.61019 0.00000
6 4PZ -0.36232 0.00000 0.32975 0.23285 0.00000
7 5PX 0.00000 -0.01432 0.00000 0.00000 0.03782
8 5PY 0.22192 0.00000 -0.10328 -3.75882 0.00000
9 5PZ -0.68038 0.00000 1.23083 -1.43392 0.00000
10 6D 0 0.57711 0.00000 -0.21785 -0.27669 0.00000
11 6D+1 0.00000 -0.37731 0.00000 0.00000 -0.42184
12 6D-1 -0.42991 0.00000 0.06992 0.14579 0.00000
13 6D+2 -0.07638 0.00000 0.40087 -0.61797 0.00000
14 6D-2 0.00000 0.90968 0.00000 0.00000 0.03146
15 2 C 1S -0.03273 0.00000 0.05500 0.07507 0.00000
16 2S 0.15816 0.00000 0.35652 0.43996 0.00000
17 3S 1.47572 0.00000 -2.00101 -5.68068 0.00000
18 4PX 0.00000 0.10833 0.00000 0.00000 0.09713
19 4PY -0.21892 0.00000 0.30914 -0.61019 0.00000
20 4PZ -0.36232 0.00000 0.32975 -0.23285 0.00000
21 5PX 0.00000 0.01432 0.00000 0.00000 0.03782
22 5PY -0.22192 0.00000 0.10328 -3.75882 0.00000
23 5PZ -0.68038 0.00000 1.23083 1.43392 0.00000
24 6D 0 0.57711 0.00000 -0.21785 0.27669 0.00000
25 6D+1 0.00000 0.37731 0.00000 0.00000 -0.42184
26 6D-1 0.42991 0.00000 -0.06992 0.14579 0.00000
27 6D+2 -0.07638 0.00000 0.40087 0.61797 0.00000
28 6D-2 0.00000 0.90968 0.00000 0.00000 -0.03146
29 3 C 1S 0.03582 0.00000 -0.04565 -0.03538 0.00000
30 2S -0.27553 0.00000 -0.25611 -0.15378 0.00000
31 3S -1.14717 0.00000 2.72179 -1.23319 0.00000
32 4PX 0.00000 -0.20540 0.00000 0.00000 0.03499
33 4PY 0.24304 0.00000 -0.20086 0.02068 0.00000
34 4PZ -0.41117 0.00000 0.24498 -0.00070 0.00000
35 5PX 0.00000 -0.17994 0.00000 0.00000 0.05237
36 5PY 0.50075 0.00000 -0.91081 1.44053 0.00000
37 5PZ -0.93527 0.00000 0.47333 0.90367 0.00000
38 6D 0 -0.45566 0.00000 0.27639 0.32724 0.00000
39 6D+1 0.00000 -0.36790 0.00000 0.00000 -0.47495
40 6D-1 0.06547 0.00000 -0.52719 0.02606 0.00000
41 6D+2 0.21088 0.00000 -0.30691 -0.30409 0.00000
42 6D-2 0.00000 0.05215 0.00000 0.00000 0.54424
43 4 C 1S 0.03582 0.00000 -0.04565 0.03538 0.00000
44 2S -0.27553 0.00000 -0.25611 0.15378 0.00000
45 3S -1.14717 0.00000 2.72179 1.23319 0.00000
46 4PX 0.00000 0.20540 0.00000 0.00000 0.03499
47 4PY -0.24304 0.00000 0.20086 0.02068 0.00000
48 4PZ -0.41117 0.00000 0.24498 0.00070 0.00000
49 5PX 0.00000 0.17994 0.00000 0.00000 0.05237
50 5PY -0.50075 0.00000 0.91081 1.44053 0.00000
51 5PZ -0.93527 0.00000 0.47333 -0.90367 0.00000
52 6D 0 -0.45566 0.00000 0.27639 -0.32724 0.00000
53 6D+1 0.00000 0.36790 0.00000 0.00000 -0.47495
54 6D-1 -0.06547 0.00000 0.52719 0.02606 0.00000
55 6D+2 0.21088 0.00000 -0.30691 0.30409 0.00000
56 6D-2 0.00000 0.05215 0.00000 0.00000 -0.54424
57 5 N 1S -0.00161 0.00000 0.01483 -0.03699 0.00000
58 2S 0.37024 0.00000 0.07871 -1.02799 0.00000
59 3S -0.43622 0.00000 -0.80980 3.18842 0.00000
60 4PX 0.00000 -0.09002 0.00000 0.00000 -0.07203
61 4PY 0.12105 0.00000 0.16089 -0.12076 0.00000
62 4PZ 0.14773 0.00000 0.06869 -0.18606 0.00000
63 5PX 0.00000 0.04041 0.00000 0.00000 -0.07006
64 5PY -0.22455 0.00000 -0.29305 -0.54184 0.00000
65 5PZ -0.06485 0.00000 -0.31865 0.75547 0.00000
66 6D 0 0.07722 0.00000 -0.06762 -0.16906 0.00000
67 6D+1 0.00000 0.22752 0.00000 0.00000 -0.00493
68 6D-1 -0.03857 0.00000 -0.01017 0.00002 0.00000
69 6D+2 -0.00410 0.00000 -0.23541 0.09367 0.00000
70 6D-2 0.00000 0.11432 0.00000 0.00000 -0.33455
71 6 N 1S -0.00161 0.00000 0.01483 0.03699 0.00000
72 2S 0.37024 0.00000 0.07871 1.02799 0.00000
73 3S -0.43622 0.00000 -0.80980 -3.18842 0.00000
74 4PX 0.00000 0.09002 0.00000 0.00000 -0.07203
75 4PY -0.12105 0.00000 -0.16089 -0.12076 0.00000
76 4PZ 0.14773 0.00000 0.06869 0.18606 0.00000
77 5PX 0.00000 -0.04041 0.00000 0.00000 -0.07006
78 5PY 0.22455 0.00000 0.29305 -0.54184 0.00000
79 5PZ -0.06485 0.00000 -0.31865 -0.75547 0.00000
80 6D 0 0.07722 0.00000 -0.06762 0.16906 0.00000
81 6D+1 0.00000 -0.22752 0.00000 0.00000 -0.00493
82 6D-1 0.03857 0.00000 0.01017 0.00002 0.00000
83 6D+2 -0.00410 0.00000 -0.23541 -0.09367 0.00000
84 6D-2 0.00000 0.11432 0.00000 0.00000 0.33455
85 7 H 1S -0.01771 0.00000 -0.16475 -0.23548 0.00000
86 2S -0.13057 0.00000 0.24182 -0.22370 0.00000
87 3PX 0.00000 0.11781 0.00000 0.00000 -0.51709
88 3PY -0.06324 0.00000 -0.11657 -0.01507 0.00000
89 3PZ 0.26232 0.00000 0.32175 -0.16775 0.00000
90 8 H 1S -0.01771 0.00000 -0.16475 0.23548 0.00000
91 2S -0.13057 0.00000 0.24182 0.22370 0.00000
92 3PX 0.00000 -0.11781 0.00000 0.00000 -0.51709
93 3PY 0.06324 0.00000 0.11657 -0.01507 0.00000
94 3PZ 0.26232 0.00000 0.32175 0.16775 0.00000
95 9 H 1S -0.06994 0.00000 0.07299 0.10125 0.00000
96 2S 0.12120 0.00000 -0.33310 0.80972 0.00000
97 3PX 0.00000 -0.07133 0.00000 0.00000 0.21111
98 3PY 0.37839 0.00000 0.31755 0.09595 0.00000
99 3PZ -0.14961 0.00000 -0.12966 0.03713 0.00000
100 10 H 1S -0.06994 0.00000 0.07299 -0.10125 0.00000
101 2S 0.12120 0.00000 -0.33310 -0.80972 0.00000
102 3PX 0.00000 0.07133 0.00000 0.00000 0.21111
103 3PY -0.37839 0.00000 -0.31755 0.09595 0.00000
104 3PZ -0.14961 0.00000 -0.12966 -0.03713 0.00000
86 87 88 89 90
(B2)--V (B2)--V (A2)--V (A1)--V (B1)--V
Eigenvalues -- 2.26264 2.31734 2.35971 2.38650 2.44709
1 1 C 1S -0.07428 -0.02143 0.00000 -0.02127 0.00000
2 2S -0.30116 -0.88502 0.00000 -0.30228 0.00000
3 3S 5.10134 0.77568 0.00000 1.49553 0.00000
4 4PX 0.00000 0.00000 -0.08180 0.00000 -0.09877
5 4PY -0.34053 -0.13003 0.00000 -0.09544 0.00000
6 4PZ -0.59272 0.16678 0.00000 -0.08886 0.00000
7 5PX 0.00000 0.00000 0.05167 0.00000 0.00387
8 5PY -1.02990 -0.39832 0.00000 0.29225 0.00000
9 5PZ -2.14404 0.00774 0.00000 -0.65167 0.00000
10 6D 0 0.28099 0.18724 0.00000 0.10816 0.00000
11 6D+1 0.00000 0.00000 0.76981 0.00000 -0.07762
12 6D-1 -0.01769 0.25218 0.00000 0.06180 0.00000
13 6D+2 -0.60787 0.09511 0.00000 -0.00847 0.00000
14 6D-2 0.00000 0.00000 0.29704 0.00000 -0.16523
15 2 C 1S 0.07428 0.02143 0.00000 -0.02127 0.00000
16 2S 0.30116 0.88502 0.00000 -0.30228 0.00000
17 3S -5.10134 -0.77568 0.00000 1.49553 0.00000
18 4PX 0.00000 0.00000 0.08180 0.00000 -0.09877
19 4PY -0.34053 -0.13003 0.00000 0.09544 0.00000
20 4PZ 0.59272 -0.16678 0.00000 -0.08886 0.00000
21 5PX 0.00000 0.00000 -0.05167 0.00000 0.00387
22 5PY -1.02990 -0.39832 0.00000 -0.29225 0.00000
23 5PZ 2.14404 -0.00774 0.00000 -0.65167 0.00000
24 6D 0 -0.28099 -0.18724 0.00000 0.10816 0.00000
25 6D+1 0.00000 0.00000 -0.76981 0.00000 -0.07762
26 6D-1 -0.01769 0.25218 0.00000 -0.06180 0.00000
27 6D+2 0.60787 -0.09511 0.00000 -0.00847 0.00000
28 6D-2 0.00000 0.00000 0.29704 0.00000 0.16523
29 3 C 1S 0.05520 -0.02994 0.00000 0.01502 0.00000
30 2S 0.29382 -0.02340 0.00000 0.58114 0.00000
31 3S -3.57886 1.50705 0.00000 -1.08348 0.00000
32 4PX 0.00000 0.00000 0.06123 0.00000 -0.08904
33 4PY 0.31759 0.03204 0.00000 0.38328 0.00000
34 4PZ -0.27008 0.05864 0.00000 -0.05835 0.00000
35 5PX 0.00000 0.00000 -0.11104 0.00000 -0.14824
36 5PY 1.45224 -0.52784 0.00000 0.95697 0.00000
37 5PZ -0.78040 -0.58313 0.00000 -0.95616 0.00000
38 6D 0 -0.40922 0.49381 0.00000 0.11501 0.00000
39 6D+1 0.00000 0.00000 0.33763 0.00000 0.47588
40 6D-1 0.31412 -0.41929 0.00000 -0.10125 0.00000
41 6D+2 0.33909 -0.09267 0.00000 0.15479 0.00000
42 6D-2 0.00000 0.00000 -0.31281 0.00000 0.42814
43 4 C 1S -0.05520 0.02994 0.00000 0.01502 0.00000
44 2S -0.29382 0.02340 0.00000 0.58114 0.00000
45 3S 3.57886 -1.50705 0.00000 -1.08348 0.00000
46 4PX 0.00000 0.00000 -0.06123 0.00000 -0.08904
47 4PY 0.31759 0.03204 0.00000 -0.38328 0.00000
48 4PZ 0.27008 -0.05864 0.00000 -0.05835 0.00000
49 5PX 0.00000 0.00000 0.11104 0.00000 -0.14824
50 5PY 1.45224 -0.52784 0.00000 -0.95697 0.00000
51 5PZ 0.78040 0.58313 0.00000 -0.95616 0.00000
52 6D 0 0.40922 -0.49381 0.00000 0.11501 0.00000
53 6D+1 0.00000 0.00000 -0.33763 0.00000 0.47588
54 6D-1 0.31412 -0.41929 0.00000 0.10125 0.00000
55 6D+2 -0.33909 0.09267 0.00000 0.15479 0.00000
56 6D-2 0.00000 0.00000 -0.31281 0.00000 -0.42814
57 5 N 1S -0.00333 -0.00011 0.00000 -0.00164 0.00000
58 2S -0.03454 0.37675 0.00000 -0.40651 0.00000
59 3S 0.65685 -0.80550 0.00000 0.18445 0.00000
60 4PX 0.00000 0.00000 -0.04407 0.00000 0.05301
61 4PY 0.08020 -0.15908 0.00000 0.23240 0.00000
62 4PZ 0.03713 0.12384 0.00000 -0.07604 0.00000
63 5PX 0.00000 0.00000 0.29898 0.00000 0.25276
64 5PY 0.22974 -0.82947 0.00000 -0.61322 0.00000
65 5PZ 0.41854 -0.80758 0.00000 0.24564 0.00000
66 6D 0 0.02941 -0.15111 0.00000 0.15326 0.00000
67 6D+1 0.00000 0.00000 0.22490 0.00000 0.64815
68 6D-1 0.00386 0.15672 0.00000 -0.27842 0.00000
69 6D+2 0.06616 -0.15153 0.00000 -0.29524 0.00000
70 6D-2 0.00000 0.00000 -0.19448 0.00000 0.24948
71 6 N 1S 0.00333 0.00011 0.00000 -0.00164 0.00000
72 2S 0.03454 -0.37675 0.00000 -0.40651 0.00000
73 3S -0.65685 0.80550 0.00000 0.18445 0.00000
74 4PX 0.00000 0.00000 0.04407 0.00000 0.05301
75 4PY 0.08020 -0.15908 0.00000 -0.23240 0.00000
76 4PZ -0.03713 -0.12384 0.00000 -0.07604 0.00000
77 5PX 0.00000 0.00000 -0.29898 0.00000 0.25276
78 5PY 0.22974 -0.82947 0.00000 0.61322 0.00000
79 5PZ -0.41854 0.80758 0.00000 0.24564 0.00000
80 6D 0 -0.02941 0.15111 0.00000 0.15326 0.00000
81 6D+1 0.00000 0.00000 -0.22490 0.00000 0.64815
82 6D-1 0.00386 0.15672 0.00000 0.27842 0.00000
83 6D+2 -0.06616 0.15153 0.00000 -0.29524 0.00000
84 6D-2 0.00000 0.00000 -0.19448 0.00000 -0.24948
85 7 H 1S 0.05302 -0.01234 0.00000 -0.25068 0.00000
86 2S -0.37114 -0.01620 0.00000 -0.56074 0.00000
87 3PX 0.00000 0.00000 0.25468 0.00000 -0.18679
88 3PY 0.20489 0.14698 0.00000 0.60700 0.00000
89 3PZ -0.08103 0.39640 0.00000 0.18075 0.00000
90 8 H 1S -0.05302 0.01234 0.00000 -0.25068 0.00000
91 2S 0.37114 0.01620 0.00000 -0.56074 0.00000
92 3PX 0.00000 0.00000 -0.25468 0.00000 -0.18679
93 3PY 0.20489 0.14698 0.00000 -0.60700 0.00000
94 3PZ 0.08103 -0.39640 0.00000 0.18075 0.00000
95 9 H 1S -0.05532 -0.08305 0.00000 -0.05963 0.00000
96 2S 0.69133 0.22156 0.00000 0.18029 0.00000
97 3PX 0.00000 0.00000 -0.57074 0.00000 0.14551
98 3PY -0.28085 0.00682 0.00000 -0.12586 0.00000
99 3PZ -0.30811 -0.38793 0.00000 -0.12120 0.00000
100 10 H 1S 0.05532 0.08305 0.00000 -0.05963 0.00000
101 2S -0.69133 -0.22156 0.00000 0.18029 0.00000
102 3PX 0.00000 0.00000 0.57074 0.00000 0.14551
103 3PY -0.28085 0.00682 0.00000 0.12586 0.00000
104 3PZ 0.30811 0.38793 0.00000 -0.12120 0.00000
91 92 93 94 95
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 2.65698 2.69594 2.70103 2.70824 2.77948
1 1 C 1S 0.03045 0.02777 0.00000 -0.01869 -0.10594
2 2S 0.46593 0.01053 0.00000 0.42256 -0.21846
3 3S -1.12069 -1.21329 0.00000 1.08758 6.60359
4 4PX 0.00000 0.00000 0.05304 0.00000 0.00000
5 4PY -0.04118 0.16422 0.00000 0.50299 0.21647
6 4PZ 0.01833 0.02150 0.00000 0.64171 0.44372
7 5PX 0.00000 0.00000 0.12749 0.00000 0.00000
8 5PY -0.27527 0.62493 0.00000 0.37303 -1.31986
9 5PZ 0.47113 0.09930 0.00000 0.26756 -2.00317
10 6D 0 0.13032 -0.02714 0.00000 0.16309 0.58390
11 6D+1 0.00000 0.00000 -0.21464 0.00000 0.00000
12 6D-1 0.02262 0.14602 0.00000 0.46168 -0.29616
13 6D+2 0.22231 0.29408 0.00000 -0.26325 -0.60118
14 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000
15 2 C 1S 0.03045 -0.02777 0.00000 -0.01869 0.10594
16 2S 0.46593 -0.01053 0.00000 0.42256 0.21846
17 3S -1.12069 1.21329 0.00000 1.08758 -6.60359
18 4PX 0.00000 0.00000 -0.05304 0.00000 0.00000
19 4PY 0.04118 0.16422 0.00000 -0.50299 0.21647
20 4PZ 0.01833 -0.02150 0.00000 0.64171 -0.44372
21 5PX 0.00000 0.00000 -0.12749 0.00000 0.00000
22 5PY 0.27527 0.62493 0.00000 -0.37303 -1.31986
23 5PZ 0.47113 -0.09930 0.00000 0.26756 2.00317
24 6D 0 0.13032 0.02714 0.00000 0.16309 -0.58390
25 6D+1 0.00000 0.00000 0.21464 0.00000 0.00000
26 6D-1 -0.02262 0.14602 0.00000 -0.46168 -0.29616
27 6D+2 0.22231 -0.29408 0.00000 -0.26325 0.60118
28 6D-2 0.00000 0.00000 -0.35003 0.00000 0.00000
29 3 C 1S -0.00824 -0.02307 0.00000 0.01715 0.02890
30 2S -0.42183 0.24529 0.00000 0.38368 0.04539
31 3S 0.24089 0.43690 0.00000 -0.20650 -2.92558
32 4PX 0.00000 0.00000 -0.08300 0.00000 0.00000
33 4PY 0.60178 0.74319 0.00000 0.15872 0.36250
34 4PZ 0.45115 0.21448 0.00000 0.02716 -0.42841
35 5PX 0.00000 0.00000 -0.21255 0.00000 0.00000
36 5PY 0.09636 0.59484 0.00000 0.14810 1.76352
37 5PZ 1.16078 -0.10750 0.00000 -0.26136 -1.00135
38 6D 0 -0.24637 -0.04366 0.00000 -0.32216 -0.42471
39 6D+1 0.00000 0.00000 0.27248 0.00000 0.00000
40 6D-1 -0.05823 -0.12124 0.00000 -0.08993 -0.25849
41 6D+2 -0.15852 -0.41243 0.00000 -0.10648 -0.03665
42 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000
43 4 C 1S -0.00824 0.02307 0.00000 0.01715 -0.02890
44 2S -0.42183 -0.24529 0.00000 0.38368 -0.04539
45 3S 0.24089 -0.43690 0.00000 -0.20650 2.92558
46 4PX 0.00000 0.00000 0.08300 0.00000 0.00000
47 4PY -0.60178 0.74319 0.00000 -0.15872 0.36250
48 4PZ 0.45115 -0.21448 0.00000 0.02716 0.42841
49 5PX 0.00000 0.00000 0.21255 0.00000 0.00000
50 5PY -0.09636 0.59484 0.00000 -0.14810 1.76352
51 5PZ 1.16078 0.10750 0.00000 -0.26136 1.00135
52 6D 0 -0.24637 0.04366 0.00000 -0.32216 0.42471
53 6D+1 0.00000 0.00000 -0.27248 0.00000 0.00000
54 6D-1 0.05823 -0.12124 0.00000 0.08993 -0.25849
55 6D+2 -0.15852 0.41243 0.00000 -0.10648 0.03665
56 6D-2 0.00000 0.00000 0.48015 0.00000 0.00000
57 5 N 1S -0.04130 -0.03893 0.00000 0.00368 -0.01444
58 2S -0.38491 -0.49371 0.00000 0.10251 0.07128
59 3S 1.73388 1.88635 0.00000 -0.09990 1.24718
60 4PX 0.00000 0.00000 0.00346 0.00000 0.00000
61 4PY -0.08537 -0.06031 0.00000 0.13907 0.11019
62 4PZ 0.09930 -0.05228 0.00000 0.11607 0.18175
63 5PX 0.00000 0.00000 0.49633 0.00000 0.00000
64 5PY 0.73036 -0.83455 0.00000 -0.12132 -0.65923
65 5PZ 0.65887 0.60762 0.00000 -0.07156 0.24825
66 6D 0 0.46576 0.28099 0.00000 -0.15736 -0.05485
67 6D+1 0.00000 0.00000 0.68209 0.00000 0.00000
68 6D-1 0.52644 -0.20934 0.00000 0.00972 -0.08077
69 6D+2 -0.08201 -0.31857 0.00000 -0.07443 -0.01196
70 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000
71 6 N 1S -0.04130 0.03893 0.00000 0.00368 0.01444
72 2S -0.38491 0.49371 0.00000 0.10251 -0.07128
73 3S 1.73388 -1.88635 0.00000 -0.09990 -1.24718
74 4PX 0.00000 0.00000 -0.00346 0.00000 0.00000
75 4PY 0.08537 -0.06031 0.00000 -0.13907 0.11019
76 4PZ 0.09930 0.05228 0.00000 0.11607 -0.18175
77 5PX 0.00000 0.00000 -0.49633 0.00000 0.00000
78 5PY -0.73036 -0.83455 0.00000 0.12132 -0.65923
79 5PZ 0.65887 -0.60762 0.00000 -0.07156 -0.24825
80 6D 0 0.46576 -0.28099 0.00000 -0.15736 0.05485
81 6D+1 0.00000 0.00000 -0.68209 0.00000 0.00000
82 6D-1 -0.52644 -0.20934 0.00000 -0.00972 -0.08077
83 6D+2 -0.08201 0.31857 0.00000 -0.07443 0.01196
84 6D-2 0.00000 0.00000 -0.27348 0.00000 0.00000
85 7 H 1S -0.36378 -0.82386 0.00000 -0.31464 -0.36954
86 2S -0.10211 -0.50281 0.00000 -0.08073 -0.45658
87 3PX 0.00000 0.00000 -0.21152 0.00000 0.00000
88 3PY 0.38539 0.85174 0.00000 0.30863 0.23065
89 3PZ -0.21350 -0.07899 0.00000 -0.01193 0.24603
90 8 H 1S -0.36378 0.82386 0.00000 -0.31464 0.36954
91 2S -0.10211 0.50281 0.00000 -0.08073 0.45658
92 3PX 0.00000 0.00000 0.21152 0.00000 0.00000
93 3PY -0.38539 0.85174 0.00000 -0.30863 0.23065
94 3PZ -0.21350 0.07899 0.00000 -0.01193 -0.24603
95 9 H 1S -0.05059 0.02364 0.00000 -1.01921 -0.66999
96 2S -0.11903 -0.05699 0.00000 -0.48974 0.15303
97 3PX 0.00000 0.00000 0.18511 0.00000 0.00000
98 3PY 0.21569 -0.06348 0.00000 0.43906 0.56914
99 3PZ 0.03536 0.02465 0.00000 0.93929 0.54403
100 10 H 1S -0.05059 -0.02364 0.00000 -1.01921 0.66999
101 2S -0.11903 0.05699 0.00000 -0.48974 -0.15303
102 3PX 0.00000 0.00000 -0.18511 0.00000 0.00000
103 3PY -0.21569 -0.06348 0.00000 -0.43906 0.56914
104 3PZ 0.03536 -0.02465 0.00000 0.93929 -0.54403
96 97 98 99 100
(A1)--V (A2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 2.79459 2.94553 3.00320 3.00838 3.03059
1 1 C 1S 0.04408 0.00000 -0.05289 0.04170 0.02142
2 2S 0.44296 0.00000 -0.41331 0.67350 0.50408
3 3S -1.44245 0.00000 4.58631 -0.89782 -0.50129
4 4PX 0.00000 -0.03217 0.00000 0.00000 0.00000
5 4PY -0.26556 0.00000 -0.44853 -0.02944 -0.39029
6 4PZ 0.19384 0.00000 -0.02902 -0.33998 0.26039
7 5PX 0.00000 -0.05626 0.00000 0.00000 0.00000
8 5PY -0.06502 0.00000 -0.60915 -0.29397 1.62792
9 5PZ 0.75995 0.00000 -2.63485 0.15670 -0.58426
10 6D 0 0.26926 0.00000 -0.33714 0.33938 -0.80556
11 6D+1 0.00000 0.20936 0.00000 0.00000 0.00000
12 6D-1 0.11367 0.00000 -0.45611 -0.09611 0.84039
13 6D+2 0.37849 0.00000 -0.40097 0.29036 -0.55005
14 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000
15 2 C 1S 0.04408 0.00000 0.05289 0.04170 -0.02142
16 2S 0.44296 0.00000 0.41331 0.67350 -0.50408
17 3S -1.44245 0.00000 -4.58631 -0.89782 0.50129
18 4PX 0.00000 0.03217 0.00000 0.00000 0.00000
19 4PY 0.26556 0.00000 -0.44853 0.02944 -0.39029
20 4PZ 0.19384 0.00000 0.02902 -0.33998 -0.26039
21 5PX 0.00000 0.05626 0.00000 0.00000 0.00000
22 5PY 0.06502 0.00000 -0.60915 0.29397 1.62792
23 5PZ 0.75995 0.00000 2.63485 0.15670 0.58426
24 6D 0 0.26926 0.00000 0.33714 0.33938 0.80556
25 6D+1 0.00000 -0.20936 0.00000 0.00000 0.00000
26 6D-1 -0.11367 0.00000 -0.45611 0.09611 0.84039
27 6D+2 0.37849 0.00000 0.40097 0.29036 0.55005
28 6D-2 0.00000 -0.24114 0.00000 0.00000 0.00000
29 3 C 1S -0.06279 0.00000 0.04352 -0.00668 0.04698
30 2S 0.16919 0.00000 -0.27932 -0.09503 0.81615
31 3S 2.89362 0.00000 -4.46626 0.28992 -0.72576
32 4PX 0.00000 -0.05705 0.00000 0.00000 0.00000
33 4PY 0.24225 0.00000 -0.19090 -0.04662 -0.13053
34 4PZ -0.32958 0.00000 0.19679 -0.23386 0.34389
35 5PX 0.00000 0.03056 0.00000 0.00000 0.00000
36 5PY -0.73341 0.00000 1.77894 -0.02507 -0.02019
37 5PZ 0.13317 0.00000 -1.12317 0.53534 -1.18403
38 6D 0 0.44020 0.00000 0.03464 -0.14922 -0.18198
39 6D+1 0.00000 0.47055 0.00000 0.00000 0.00000
40 6D-1 0.27706 0.00000 -0.54850 0.92729 -0.54590
41 6D+2 -0.43880 0.00000 0.50101 -0.03675 -0.06312
42 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000
43 4 C 1S -0.06279 0.00000 -0.04352 -0.00668 -0.04698
44 2S 0.16919 0.00000 0.27932 -0.09503 -0.81615
45 3S 2.89362 0.00000 4.46626 0.28992 0.72576
46 4PX 0.00000 0.05705 0.00000 0.00000 0.00000
47 4PY -0.24225 0.00000 -0.19090 0.04662 -0.13053
48 4PZ -0.32958 0.00000 -0.19679 -0.23386 -0.34389
49 5PX 0.00000 -0.03056 0.00000 0.00000 0.00000
50 5PY 0.73341 0.00000 1.77894 0.02507 -0.02019
51 5PZ 0.13317 0.00000 1.12317 0.53534 1.18403
52 6D 0 0.44020 0.00000 -0.03464 -0.14922 0.18198
53 6D+1 0.00000 -0.47055 0.00000 0.00000 0.00000
54 6D-1 -0.27706 0.00000 -0.54850 -0.92729 -0.54590
55 6D+2 -0.43880 0.00000 -0.50101 -0.03675 0.06312
56 6D-2 0.00000 -0.03176 0.00000 0.00000 0.00000
57 5 N 1S 0.03584 0.00000 -0.07761 -0.00083 0.00423
58 2S 0.47852 0.00000 -0.64358 -0.56948 0.40708
59 3S -1.70535 0.00000 4.04669 0.44045 -0.24095
60 4PX 0.00000 -0.00454 0.00000 0.00000 0.00000
61 4PY -0.35062 0.00000 -0.00550 0.13052 0.07445
62 4PZ -0.21168 0.00000 0.16835 -0.22802 0.20921
63 5PX 0.00000 -0.09693 0.00000 0.00000 0.00000
64 5PY -0.08621 0.00000 -1.54844 0.05400 -0.77041
65 5PZ -0.70439 0.00000 1.24559 -0.04407 -0.40004
66 6D 0 -0.17212 0.00000 0.46555 -0.46042 -0.13919
67 6D+1 0.00000 0.29437 0.00000 0.00000 0.00000
68 6D-1 -0.30360 0.00000 -0.18018 0.00002 0.03875
69 6D+2 0.40229 0.00000 -0.38349 -0.32417 -0.09608
70 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000
71 6 N 1S 0.03584 0.00000 0.07761 -0.00083 -0.00423
72 2S 0.47852 0.00000 0.64358 -0.56948 -0.40708
73 3S -1.70535 0.00000 -4.04669 0.44045 0.24095
74 4PX 0.00000 0.00454 0.00000 0.00000 0.00000
75 4PY 0.35062 0.00000 -0.00550 -0.13052 0.07445
76 4PZ -0.21168 0.00000 -0.16835 -0.22802 -0.20921
77 5PX 0.00000 0.09693 0.00000 0.00000 0.00000
78 5PY 0.08621 0.00000 -1.54844 -0.05400 -0.77041
79 5PZ -0.70439 0.00000 -1.24559 -0.04407 0.40004
80 6D 0 -0.17212 0.00000 -0.46555 -0.46042 0.13919
81 6D+1 0.00000 -0.29437 0.00000 0.00000 0.00000
82 6D-1 0.30360 0.00000 -0.18018 -0.00002 0.03875
83 6D+2 0.40229 0.00000 0.38349 -0.32417 0.09608
84 6D-2 0.00000 0.84572 0.00000 0.00000 0.00000
85 7 H 1S -0.48349 0.00000 0.53086 0.03827 -0.14727
86 2S -0.11927 0.00000 -0.18052 0.04396 -0.04848
87 3PX 0.00000 0.05434 0.00000 0.00000 0.00000
88 3PY 0.50526 0.00000 -0.54293 -0.10029 0.20297
89 3PZ -0.14195 0.00000 0.41171 -0.51739 0.24410
90 8 H 1S -0.48349 0.00000 -0.53086 0.03827 0.14727
91 2S -0.11927 0.00000 0.18052 0.04396 0.04848
92 3PX 0.00000 -0.05434 0.00000 0.00000 0.00000
93 3PY -0.50526 0.00000 -0.54293 0.10029 0.20297
94 3PZ -0.14195 0.00000 -0.41171 -0.51739 -0.24410
95 9 H 1S -0.12259 0.00000 0.46020 0.07707 -0.34302
96 2S -0.12483 0.00000 0.59253 0.09093 -0.14537
97 3PX 0.00000 -0.00457 0.00000 0.00000 0.00000
98 3PY 0.32239 0.00000 -0.22089 0.19746 -0.45106
99 3PZ -0.06383 0.00000 -0.13565 -0.12571 0.59682
100 10 H 1S -0.12259 0.00000 -0.46020 0.07707 0.34302
101 2S -0.12483 0.00000 -0.59253 0.09093 0.14537
102 3PX 0.00000 0.00457 0.00000 0.00000 0.00000
103 3PY -0.32239 0.00000 -0.22089 -0.19746 -0.45106
104 3PZ -0.06383 0.00000 0.13565 -0.12571 -0.59682
101 102 103 104
(A1)--V (B2)--V (B2)--V (B2)--V
Eigenvalues -- 3.20512 3.31100 3.45932 3.91230
1 1 C 1S 0.01252 -0.03624 -0.04378 -0.02917
2 2S -0.16979 0.01654 0.03190 -0.12521
3 3S -0.71076 2.09444 3.87234 0.36175
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.02636 0.15504 0.28752 0.17873
6 4PZ -0.39555 0.20677 -0.03457 0.33814
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY -0.11933 -0.99235 -0.40660 0.40933
9 5PZ 0.01344 -0.23885 -1.57443 0.21004
10 6D 0 -0.58302 0.28414 0.55112 0.63588
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.48549 0.54616 0.51892 1.40238
13 6D+2 -0.07953 -0.20622 -0.05443 0.12929
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.01252 0.03624 0.04378 0.02917
16 2S -0.16979 -0.01654 -0.03190 0.12521
17 3S -0.71076 -2.09444 -3.87234 -0.36175
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02636 0.15504 0.28752 0.17873
20 4PZ -0.39555 -0.20677 0.03457 -0.33814
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.11933 -0.99235 -0.40660 0.40933
23 5PZ 0.01344 0.23885 1.57443 -0.21004
24 6D 0 -0.58302 -0.28414 -0.55112 -0.63588
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.48549 0.54616 0.51892 1.40238
27 6D+2 -0.07953 0.20622 0.05443 -0.12929
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.01505 0.01699 0.04419 -0.00190
30 2S 0.32217 -0.45076 0.03668 0.14097
31 3S 1.16645 -1.70276 -3.07087 0.16901
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY 0.47446 0.24754 -0.14704 -0.32612
34 4PZ -0.09085 0.53354 0.03336 0.01364
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY 0.07458 0.53841 1.54894 -0.54638
37 5PZ 0.04939 0.90507 -0.91390 -0.36456
38 6D 0 -0.82687 -0.14989 0.01376 1.10847
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.26411 -0.11888 0.56459 0.20511
41 6D+2 -0.84290 0.18811 0.39937 0.62206
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01505 -0.01699 -0.04419 0.00190
44 2S 0.32217 0.45076 -0.03668 -0.14097
45 3S 1.16645 1.70276 3.07087 -0.16901
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY -0.47446 0.24754 -0.14704 -0.32612
48 4PZ -0.09085 -0.53354 -0.03336 -0.01364
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY -0.07458 0.53841 1.54894 -0.54638
51 5PZ 0.04939 -0.90507 0.91390 0.36456
52 6D 0 -0.82687 0.14989 -0.01376 -1.10847
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.26411 -0.11888 0.56459 0.20511
55 6D+2 -0.84290 -0.18811 -0.39937 -0.62206
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.01862 -0.02007 -0.10652 0.03771
58 2S 0.38640 -0.32654 -0.64341 -0.04738
59 3S -0.44224 0.94918 4.15104 -1.29974
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.14685 0.11769 -0.40704 -0.02297
62 4PZ 0.16545 0.04671 -0.07874 -0.10022
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.07322 1.37182 -2.15107 0.00601
65 5PZ -0.27664 0.97440 0.45838 -0.20733
66 6D 0 -0.29019 0.57131 -0.47688 0.26919
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.19617 0.77313 0.01672 -0.69900
69 6D+2 -0.00880 0.13220 -0.93038 0.44810
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.01862 0.02007 0.10652 -0.03771
72 2S 0.38640 0.32654 0.64341 0.04738
73 3S -0.44224 -0.94918 -4.15104 1.29974
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY -0.14685 0.11769 -0.40704 -0.02297
76 4PZ 0.16545 -0.04671 0.07874 0.10022
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY -0.07322 1.37182 -2.15107 0.00601
79 5PZ -0.27664 -0.97440 -0.45838 0.20733
80 6D 0 -0.29019 -0.57131 0.47688 -0.26919
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.19617 0.77313 0.01672 -0.69900
83 6D+2 -0.00880 -0.13220 0.93038 -0.44810
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -1.12980 0.14176 0.39094 0.81451
86 2S -0.23345 0.01395 -0.24588 0.16825
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY 0.80453 -0.09556 -0.41038 -0.43375
89 3PZ -0.01865 -0.05102 -0.22491 0.06363
90 8 H 1S -1.12980 -0.14176 -0.39094 -0.81451
91 2S -0.23345 -0.01395 0.24588 -0.16825
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY -0.80453 -0.09556 -0.41038 -0.43375
94 3PZ -0.01865 0.05102 0.22491 -0.06363
95 9 H 1S 0.69461 -0.61595 -0.63116 -1.10409
96 2S 0.13880 0.00561 0.22788 -0.18459
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY -0.43152 0.22801 0.25972 0.30344
99 3PZ -0.32171 0.40825 0.38394 0.53965
100 10 H 1S 0.69461 0.61595 0.63116 1.10409
101 2S 0.13880 -0.00561 -0.22788 0.18459
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY 0.43152 0.22801 0.25972 0.30344
104 3PZ -0.32171 -0.40825 -0.38394 -0.53965
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03160
2 2S -0.05542 0.14749
3 3S -0.06681 0.11223 0.09795
4 4PX 0.00000 0.00000 0.00000 0.14511
5 4PY 0.00052 -0.00297 0.01436 0.00000 0.20733
6 4PZ 0.00112 -0.00567 0.00224 0.00000 -0.00547
7 5PX 0.00000 0.00000 0.00000 0.10393 0.00000
8 5PY 0.00146 -0.00059 0.00627 0.00000 0.07723
9 5PZ 0.00844 -0.01445 -0.01182 0.00000 -0.00425
10 6D 0 -0.00054 0.00179 0.00263 0.00000 0.01257
11 6D+1 0.00000 0.00000 0.00000 -0.00699 0.00000
12 6D-1 0.00112 -0.00190 0.00039 0.00000 -0.00063
13 6D+2 0.00183 -0.00468 -0.00218 0.00000 0.00789
14 6D-2 0.00000 0.00000 0.00000 -0.00516 0.00000
15 2 C 1S 0.00816 -0.01666 0.00047 0.00000 0.03773
16 2S -0.01666 0.03084 0.00400 0.00000 -0.07787
17 3S 0.00047 0.00400 -0.01149 0.00000 -0.05397
18 4PX 0.00000 0.00000 0.00000 0.10580 0.00000
19 4PY -0.03773 0.07787 0.05397 0.00000 -0.15778
20 4PZ -0.00137 0.00280 -0.00534 0.00000 -0.00682
21 5PX 0.00000 0.00000 0.00000 0.07464 0.00000
22 5PY -0.00961 0.02386 0.01306 0.00000 -0.05895
23 5PZ -0.00447 0.00785 0.00450 0.00000 0.00846
24 6D 0 0.00299 -0.00640 -0.00545 0.00000 0.00783
25 6D+1 0.00000 0.00000 0.00000 -0.00177 0.00000
26 6D-1 0.00006 -0.00004 0.00116 0.00000 -0.00022
27 6D+2 0.00362 -0.00661 -0.00478 0.00000 0.00697
28 6D-2 0.00000 0.00000 0.00000 0.01013 0.00000
29 3 C 1S 0.00801 -0.01644 -0.00261 0.00000 -0.01751
30 2S -0.01643 0.03131 0.00370 0.00000 0.03549
31 3S 0.00186 0.00239 -0.01366 0.00000 0.02401
32 4PX 0.00000 0.00000 0.00000 0.09267 0.00000
33 4PY 0.01714 -0.03602 -0.04400 0.00000 -0.02986
34 4PZ -0.03293 0.06736 0.05668 0.00000 0.07083
35 5PX 0.00000 0.00000 0.00000 0.05890 0.00000
36 5PY 0.00168 -0.00756 -0.01272 0.00000 -0.02148
37 5PZ -0.00375 0.00930 0.00270 0.00000 0.01426
38 6D 0 -0.00315 0.00602 0.00681 0.00000 0.01058
39 6D+1 0.00000 0.00000 0.00000 0.00734 0.00000
40 6D-1 0.00371 -0.00734 -0.00535 0.00000 0.00208
41 6D+2 0.00002 0.00052 0.00222 0.00000 0.00486
42 6D-2 0.00000 0.00000 0.00000 -0.00575 0.00000
43 4 C 1S -0.00150 0.00250 0.00617 0.00000 -0.00587
44 2S 0.00270 -0.00515 -0.00756 0.00000 0.01391
45 3S 0.00016 -0.00076 0.00246 0.00000 0.02354
46 4PX 0.00000 0.00000 0.00000 0.00228 0.00000
47 4PY 0.00422 -0.00920 -0.02339 0.00000 0.01623
48 4PZ 0.00535 -0.01356 -0.00513 0.00000 0.01728
49 5PX 0.00000 0.00000 0.00000 -0.01139 0.00000
50 5PY 0.00391 -0.00865 -0.00892 0.00000 0.01613
51 5PZ 0.00019 -0.00045 -0.00072 0.00000 0.00918
52 6D 0 0.00122 -0.00262 -0.00274 0.00000 0.00535
53 6D+1 0.00000 0.00000 0.00000 0.00957 0.00000
54 6D-1 -0.00128 0.00257 0.00276 0.00000 -0.00563
55 6D+2 0.00043 -0.00120 -0.00045 0.00000 0.00381
56 6D-2 0.00000 0.00000 0.00000 0.00109 0.00000
57 5 N 1S -0.00034 0.00078 -0.00812 0.00000 -0.00132
58 2S 0.00095 -0.00143 0.01130 0.00000 0.00144
59 3S -0.00401 0.00666 0.02216 0.00000 0.00601
60 4PX 0.00000 0.00000 0.00000 -0.00132 0.00000
61 4PY -0.00025 0.00054 0.00430 0.00000 0.00297
62 4PZ 0.00990 -0.02146 -0.03691 0.00000 -0.01198
63 5PX 0.00000 0.00000 0.00000 -0.00949 0.00000
64 5PY -0.00091 0.00247 0.00500 0.00000 0.00444
65 5PZ 0.00765 -0.01743 -0.02683 0.00000 -0.01295
66 6D 0 -0.00033 0.00070 -0.00031 0.00000 0.00091
67 6D+1 0.00000 0.00000 0.00000 0.00363 0.00000
68 6D-1 0.00020 -0.00052 0.00007 0.00000 -0.00170
69 6D+2 -0.00077 0.00154 0.00177 0.00000 0.00150
70 6D-2 0.00000 0.00000 0.00000 0.00527 0.00000
71 6 N 1S -0.00112 0.00149 0.00236 0.00000 -0.00068
72 2S 0.00207 -0.00336 0.00069 0.00000 0.00022
73 3S 0.00255 -0.00350 0.00052 0.00000 -0.00189
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91 2S -0.00725 0.00000 0.00611 -0.00007 -0.00204
92 3PX 0.00000 0.00252 0.00000 0.00000 0.00000
93 3PY 0.00052 0.00000 -0.00049 0.00076 -0.00009
94 3PZ -0.00543 0.00000 -0.00054 -0.00389 -0.00027
95 9 H 1S 0.00009 0.00000 -0.00170 -0.00373 0.00024
96 2S -0.00704 0.00000 -0.00016 -0.00816 -0.00026
97 3PX 0.00000 -0.00207 0.00000 0.00000 0.00000
98 3PY -0.00053 0.00000 -0.00042 -0.00048 -0.00001
99 3PZ -0.00024 0.00000 0.00030 -0.00013 0.00000
100 10 H 1S 0.02334 0.00000 -0.00023 0.02117 0.00050
101 2S 0.02632 0.00000 0.00276 0.02096 0.00103
102 3PX 0.00000 -0.00046 0.00000 0.00000 0.00000
103 3PY -0.00051 0.00000 0.00032 0.00016 -0.00016
104 3PZ -0.00011 0.00000 0.00014 -0.00017 -0.00005
81 82 83 84 85
81 6D+1 0.00095
82 6D-1 0.00000 0.00115
83 6D+2 0.00000 -0.00049 0.00109
84 6D-2 0.00021 0.00000 0.00000 0.00076
85 7 H 1S 0.00000 0.00060 -0.00016 0.00000 0.19309
86 2S 0.00000 0.00021 -0.00041 0.00000 0.05775
87 3PX -0.00012 0.00000 0.00000 0.00020 0.00000
88 3PY 0.00000 0.00000 -0.00004 0.00000 -0.01538
89 3PZ 0.00000 -0.00025 0.00006 0.00000 0.00153
90 8 H 1S 0.00000 -0.00292 -0.00442 0.00000 0.00419
91 2S 0.00000 -0.00020 -0.00161 0.00000 0.00324
92 3PX 0.00035 0.00000 0.00000 -0.00008 0.00000
93 3PY 0.00000 -0.00042 -0.00023 0.00000 0.00011
94 3PZ 0.00000 0.00005 0.00009 0.00000 0.00006
95 9 H 1S 0.00000 0.00102 0.00012 0.00000 -0.01208
96 2S 0.00000 0.00137 0.00000 0.00000 -0.00838
97 3PX -0.00010 0.00000 0.00000 -0.00007 0.00000
98 3PY 0.00000 0.00002 0.00003 0.00000 -0.00120
99 3PZ 0.00000 0.00002 0.00000 0.00000 0.00125
100 10 H 1S 0.00000 0.00050 0.00006 0.00000 -0.00806
101 2S 0.00000 0.00000 -0.00032 0.00000 -0.00547
102 3PX 0.00012 0.00000 0.00000 -0.00020 0.00000
103 3PY 0.00000 0.00005 -0.00006 0.00000 0.00026
104 3PZ 0.00000 -0.00008 -0.00007 0.00000 0.00033
86 87 88 89 90
86 2S 0.01916
87 3PX 0.00000 0.00017
88 3PY -0.00415 0.00000 0.00137
89 3PZ 0.00050 0.00000 -0.00014 0.00018
90 8 H 1S 0.00324 0.00000 -0.00011 0.00006 0.19309
91 2S 0.00234 0.00000 0.00004 -0.00013 0.05775
92 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
93 3PY -0.00004 0.00000 -0.00003 0.00001 0.01538
94 3PZ -0.00013 0.00000 -0.00001 -0.00004 0.00153
95 9 H 1S -0.01034 0.00000 -0.00005 -0.00159 -0.00806
96 2S -0.00494 0.00000 0.00042 -0.00111 -0.00547
97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
98 3PY -0.00038 0.00000 0.00006 0.00003 -0.00026
99 3PZ 0.00101 0.00000 0.00004 0.00000 0.00033
100 10 H 1S -0.00425 0.00000 0.00010 0.00040 -0.01208
101 2S -0.00186 0.00000 0.00021 0.00045 -0.00838
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00022 0.00000 0.00001 0.00001 0.00120
104 3PZ 0.00028 0.00000 0.00000 0.00002 0.00125
91 92 93 94 95
91 2S 0.01916
92 3PX 0.00000 0.00017
93 3PY 0.00415 0.00000 0.00137
94 3PZ 0.00050 0.00000 0.00014 0.00018
95 9 H 1S -0.00425 0.00000 -0.00010 0.00040 0.19106
96 2S -0.00186 0.00000 -0.00021 0.00045 0.06229
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00022 0.00000 0.00001 -0.00001 -0.00806
99 3PZ 0.00028 0.00000 0.00000 0.00002 -0.01287
100 10 H 1S -0.01034 0.00000 0.00005 -0.00159 -0.01464
101 2S -0.00494 0.00000 -0.00042 -0.00111 -0.01277
102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
103 3PY 0.00038 0.00000 0.00006 -0.00003 -0.00149
104 3PZ 0.00101 0.00000 -0.00004 0.00000 -0.00080
96 97 98 99 100
96 2S 0.02348
97 3PX 0.00000 0.00019
98 3PY -0.00230 0.00000 0.00049
99 3PZ -0.00367 0.00000 0.00055 0.00102
100 10 H 1S -0.01277 0.00000 0.00149 -0.00080 0.19106
101 2S -0.00752 0.00000 0.00103 0.00006 0.06229
102 3PX 0.00000 0.00014 0.00000 0.00000 0.00000
103 3PY -0.00103 0.00000 -0.00002 0.00001 0.00806
104 3PZ 0.00006 0.00000 -0.00001 0.00011 -0.01287
101 102 103 104
101 2S 0.02348
102 3PX 0.00000 0.00019
103 3PY 0.00230 0.00000 0.00049
104 3PZ -0.00367 0.00000 -0.00055 0.00102
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03160
2 2S -0.05542 0.14749
3 3S -0.06681 0.11223 0.09795
4 4PX 0.00000 0.00000 0.00000 0.14511
5 4PY 0.00052 -0.00297 0.01436 0.00000 0.20733
6 4PZ 0.00112 -0.00567 0.00224 0.00000 -0.00547
7 5PX 0.00000 0.00000 0.00000 0.10393 0.00000
8 5PY 0.00146 -0.00059 0.00627 0.00000 0.07723
9 5PZ 0.00844 -0.01445 -0.01182 0.00000 -0.00425
10 6D 0 -0.00054 0.00179 0.00263 0.00000 0.01257
11 6D+1 0.00000 0.00000 0.00000 -0.00699 0.00000
12 6D-1 0.00112 -0.00190 0.00039 0.00000 -0.00063
13 6D+2 0.00183 -0.00468 -0.00218 0.00000 0.00789
14 6D-2 0.00000 0.00000 0.00000 -0.00516 0.00000
15 2 C 1S 0.00816 -0.01666 0.00047 0.00000 0.03773
16 2S -0.01666 0.03084 0.00400 0.00000 -0.07787
17 3S 0.00047 0.00400 -0.01149 0.00000 -0.05397
18 4PX 0.00000 0.00000 0.00000 0.10580 0.00000
19 4PY -0.03773 0.07787 0.05397 0.00000 -0.15778
20 4PZ -0.00137 0.00280 -0.00534 0.00000 -0.00682
21 5PX 0.00000 0.00000 0.00000 0.07464 0.00000
22 5PY -0.00961 0.02386 0.01306 0.00000 -0.05895
23 5PZ -0.00447 0.00785 0.00450 0.00000 0.00846
24 6D 0 0.00299 -0.00640 -0.00545 0.00000 0.00783
25 6D+1 0.00000 0.00000 0.00000 -0.00177 0.00000
26 6D-1 0.00006 -0.00004 0.00116 0.00000 -0.00022
27 6D+2 0.00362 -0.00661 -0.00478 0.00000 0.00697
28 6D-2 0.00000 0.00000 0.00000 0.01013 0.00000
29 3 C 1S 0.00801 -0.01644 -0.00261 0.00000 -0.01751
30 2S -0.01643 0.03131 0.00370 0.00000 0.03549
31 3S 0.00186 0.00239 -0.01366 0.00000 0.02401
32 4PX 0.00000 0.00000 0.00000 0.09267 0.00000
33 4PY 0.01714 -0.03602 -0.04400 0.00000 -0.02986
34 4PZ -0.03293 0.06736 0.05668 0.00000 0.07083
35 5PX 0.00000 0.00000 0.00000 0.05890 0.00000
36 5PY 0.00168 -0.00756 -0.01272 0.00000 -0.02148
37 5PZ -0.00375 0.00930 0.00270 0.00000 0.01426
38 6D 0 -0.00315 0.00602 0.00681 0.00000 0.01058
39 6D+1 0.00000 0.00000 0.00000 0.00734 0.00000
40 6D-1 0.00371 -0.00734 -0.00535 0.00000 0.00208
41 6D+2 0.00002 0.00052 0.00222 0.00000 0.00486
42 6D-2 0.00000 0.00000 0.00000 -0.00575 0.00000
43 4 C 1S -0.00150 0.00250 0.00617 0.00000 -0.00587
44 2S 0.00270 -0.00515 -0.00756 0.00000 0.01391
45 3S 0.00016 -0.00076 0.00246 0.00000 0.02354
46 4PX 0.00000 0.00000 0.00000 0.00228 0.00000
47 4PY 0.00422 -0.00920 -0.02339 0.00000 0.01623
48 4PZ 0.00535 -0.01356 -0.00513 0.00000 0.01728
49 5PX 0.00000 0.00000 0.00000 -0.01139 0.00000
50 5PY 0.00391 -0.00865 -0.00892 0.00000 0.01613
51 5PZ 0.00019 -0.00045 -0.00072 0.00000 0.00918
52 6D 0 0.00122 -0.00262 -0.00274 0.00000 0.00535
53 6D+1 0.00000 0.00000 0.00000 0.00957 0.00000
54 6D-1 -0.00128 0.00257 0.00276 0.00000 -0.00563
55 6D+2 0.00043 -0.00120 -0.00045 0.00000 0.00381
56 6D-2 0.00000 0.00000 0.00000 0.00109 0.00000
57 5 N 1S -0.00034 0.00078 -0.00812 0.00000 -0.00132
58 2S 0.00095 -0.00143 0.01130 0.00000 0.00144
59 3S -0.00401 0.00666 0.02216 0.00000 0.00601
60 4PX 0.00000 0.00000 0.00000 -0.00132 0.00000
61 4PY -0.00025 0.00054 0.00430 0.00000 0.00297
62 4PZ 0.00990 -0.02146 -0.03691 0.00000 -0.01198
63 5PX 0.00000 0.00000 0.00000 -0.00949 0.00000
64 5PY -0.00091 0.00247 0.00500 0.00000 0.00444
65 5PZ 0.00765 -0.01743 -0.02683 0.00000 -0.01295
66 6D 0 -0.00033 0.00070 -0.00031 0.00000 0.00091
67 6D+1 0.00000 0.00000 0.00000 0.00363 0.00000
68 6D-1 0.00020 -0.00052 0.00007 0.00000 -0.00170
69 6D+2 -0.00077 0.00154 0.00177 0.00000 0.00150
70 6D-2 0.00000 0.00000 0.00000 0.00527 0.00000
71 6 N 1S -0.00112 0.00149 0.00236 0.00000 -0.00068
72 2S 0.00207 -0.00336 0.00069 0.00000 0.00022
73 3S 0.00255 -0.00350 0.00052 0.00000 -0.00189
74 4PX 0.00000 0.00000 0.00000 -0.05898 0.00000
75 4PY 0.00236 -0.00556 -0.00692 0.00000 -0.00494
76 4PZ 0.00304 -0.00488 -0.02766 0.00000 0.00998
77 5PX 0.00000 0.00000 0.00000 -0.05345 0.00000
78 5PY 0.00207 -0.00434 -0.00805 0.00000 -0.00374
79 5PZ 0.00106 -0.00094 -0.01488 0.00000 0.00536
80 6D 0 0.00023 -0.00040 -0.00203 0.00000 0.00118
81 6D+1 0.00000 0.00000 0.00000 -0.00231 0.00000
82 6D-1 0.00076 -0.00172 -0.00237 0.00000 0.00001
83 6D+2 0.00005 -0.00021 -0.00050 0.00000 0.00058
84 6D-2 0.00000 0.00000 0.00000 -0.00170 0.00000
85 7 H 1S 0.00854 -0.01871 -0.04225 0.00000 -0.02356
86 2S 0.00518 -0.00965 -0.01609 0.00000 -0.01961
87 3PX 0.00000 0.00000 0.00000 0.00329 0.00000
88 3PY -0.00016 0.00025 0.00235 0.00000 -0.00113
89 3PZ -0.00072 0.00149 0.00099 0.00000 0.00076
90 8 H 1S -0.00355 0.00816 0.01584 0.00000 -0.01762
91 2S -0.00157 0.00369 0.00573 0.00000 -0.01483
92 3PX 0.00000 0.00000 0.00000 0.00017 0.00000
93 3PY 0.00003 -0.00004 0.00070 0.00000 0.00046
94 3PZ -0.00003 0.00003 0.00037 0.00000 -0.00040
95 9 H 1S -0.04064 0.07635 0.07152 0.00000 0.08972
96 2S -0.00621 0.01244 0.01476 0.00000 0.03085
97 3PX 0.00000 0.00000 0.00000 0.00522 0.00000
98 3PY 0.00307 -0.00541 -0.00428 0.00000 0.00050
99 3PZ 0.00480 -0.00839 -0.00718 0.00000 -0.00746
100 10 H 1S 0.00724 -0.01582 -0.02743 0.00000 0.02518
101 2S 0.00472 -0.00870 -0.01173 0.00000 0.01610
102 3PX 0.00000 0.00000 0.00000 0.00378 0.00000
103 3PY -0.00058 0.00126 0.00001 0.00000 -0.00358
104 3PZ -0.00049 0.00088 0.00182 0.00000 -0.00126
6 7 8 9 10
6 4PZ 0.20112
7 5PX 0.00000 0.07526
8 5PY -0.00984 0.00000 0.04000
9 5PZ 0.07399 0.00000 -0.00877 0.03212
10 6D 0 -0.00387 0.00000 0.00386 -0.00146 0.00115
11 6D+1 0.00000 -0.00483 0.00000 0.00000 0.00000
12 6D-1 0.01332 0.00000 -0.00070 0.00512 -0.00011
13 6D+2 -0.00059 0.00000 0.00260 -0.00007 0.00062
14 6D-2 0.00000 -0.00370 0.00000 0.00000 0.00000
15 2 C 1S -0.00137 0.00000 0.00961 -0.00447 0.00299
16 2S 0.00280 0.00000 -0.02386 0.00785 -0.00640
17 3S -0.00534 0.00000 -0.01306 0.00450 -0.00545
18 4PX 0.00000 0.07464 0.00000 0.00000 0.00000
19 4PY 0.00682 0.00000 -0.05895 -0.00846 -0.00783
20 4PZ 0.00588 0.00000 -0.00332 -0.00232 -0.00056
21 5PX 0.00000 0.05343 0.00000 0.00000 0.00000
22 5PY 0.00332 0.00000 -0.01422 -0.00669 -0.00394
23 5PZ -0.00232 0.00000 0.00669 -0.00559 0.00056
24 6D 0 -0.00056 0.00000 0.00394 0.00056 0.00027
25 6D+1 0.00000 -0.00094 0.00000 0.00000 0.00000
26 6D-1 0.01192 0.00000 -0.00097 0.00474 -0.00020
27 6D+2 -0.00010 0.00000 0.00289 0.00040 0.00033
28 6D-2 0.00000 0.00740 0.00000 0.00000 0.00000
29 3 C 1S 0.03329 0.00000 0.00296 0.00674 -0.00295
30 2S -0.07037 0.00000 -0.00199 -0.01464 0.00562
31 3S -0.05162 0.00000 -0.00118 -0.00768 0.00287
32 4PX 0.00000 0.06287 0.00000 0.00000 0.00000
33 4PY 0.06501 0.00000 -0.00212 0.02544 -0.00911
34 4PZ -0.12156 0.00000 0.04433 -0.06061 0.00316
35 5PX 0.00000 0.04027 0.00000 0.00000 0.00000
36 5PY 0.03443 0.00000 -0.00937 0.01342 -0.00372
37 5PZ -0.02502 0.00000 0.00068 -0.00802 0.00108
38 6D 0 -0.00183 0.00000 0.00528 -0.00152 0.00110
39 6D+1 0.00000 0.00579 0.00000 0.00000 0.00000
40 6D-1 0.01069 0.00000 -0.00154 0.00521 0.00040
41 6D+2 0.00101 0.00000 0.00304 -0.00026 0.00027
42 6D-2 0.00000 -0.00370 0.00000 0.00000 0.00000
43 4 C 1S -0.00177 0.00000 -0.00832 -0.00145 0.00022
44 2S 0.00263 0.00000 0.01577 0.00175 -0.00033
45 3S 0.01224 0.00000 0.01724 0.00333 0.00057
46 4PX 0.00000 -0.00447 0.00000 0.00000 0.00000
47 4PY 0.00235 0.00000 0.02604 0.00202 -0.00060
48 4PZ 0.00809 0.00000 -0.00604 0.01504 0.00020
49 5PX 0.00000 -0.01210 0.00000 0.00000 0.00000
50 5PY 0.00617 0.00000 0.01214 0.00489 0.00045
51 5PZ 0.00860 0.00000 0.00430 0.00240 -0.00006
52 6D 0 -0.00128 0.00000 0.00279 0.00105 0.00020
53 6D+1 0.00000 0.00745 0.00000 0.00000 0.00000
54 6D-1 -0.00039 0.00000 -0.00313 0.00070 -0.00030
55 6D+2 0.00000 0.00000 0.00148 0.00054 0.00019
56 6D-2 0.00000 0.00023 0.00000 0.00000 0.00000
57 5 N 1S -0.00238 0.00000 -0.00322 0.00525 -0.00140
58 2S 0.00549 0.00000 0.01265 -0.00830 0.00234
59 3S 0.00809 0.00000 0.02339 -0.01266 0.00191
60 4PX 0.00000 -0.01006 0.00000 0.00000 0.00000
61 4PY 0.00068 0.00000 0.01777 0.00415 0.00182
62 4PZ 0.03745 0.00000 -0.05221 0.03830 0.00488
63 5PX 0.00000 -0.01314 0.00000 0.00000 0.00000
64 5PY -0.00370 0.00000 0.01353 -0.00139 0.00066
65 5PZ 0.03782 0.00000 -0.04282 0.03200 0.00220
66 6D 0 -0.00172 0.00000 -0.00182 0.00082 0.00064
67 6D+1 0.00000 0.00205 0.00000 0.00000 0.00000
68 6D-1 0.00053 0.00000 -0.00128 0.00128 -0.00001
69 6D+2 -0.00210 0.00000 0.00161 -0.00075 0.00022
70 6D-2 0.00000 0.00445 0.00000 0.00000 0.00000
71 6 N 1S -0.00231 0.00000 0.00229 -0.00287 0.00016
72 2S 0.00541 0.00000 -0.00860 0.00596 -0.00048
73 3S 0.00880 0.00000 -0.01534 0.01191 -0.00080
74 4PX 0.00000 -0.05302 0.00000 0.00000 0.00000
75 4PY 0.00995 0.00000 -0.00840 -0.00526 -0.00131
76 4PZ 0.00509 0.00000 0.03112 -0.01243 -0.00035
77 5PX 0.00000 -0.04589 0.00000 0.00000 0.00000
78 5PY 0.00524 0.00000 -0.00273 -0.00275 -0.00106
79 5PZ 0.00048 0.00000 0.02350 -0.01391 -0.00081
80 6D 0 -0.00007 0.00000 0.00262 -0.00023 -0.00004
81 6D+1 0.00000 -0.00238 0.00000 0.00000 0.00000
82 6D-1 0.00184 0.00000 -0.00216 0.00144 0.00016
83 6D+2 -0.00028 0.00000 0.00072 0.00075 -0.00002
84 6D-2 0.00000 -0.00178 0.00000 0.00000 0.00000
85 7 H 1S 0.02279 0.00000 -0.01388 0.01767 -0.00551
86 2S 0.00937 0.00000 -0.00731 0.00516 -0.00275
87 3PX 0.00000 0.00226 0.00000 0.00000 0.00000
88 3PY -0.00029 0.00000 0.00007 -0.00093 0.00014
89 3PZ -0.00329 0.00000 0.00115 -0.00162 -0.00004
90 8 H 1S -0.00082 0.00000 -0.01670 -0.00315 -0.00033
91 2S 0.00207 0.00000 -0.01097 -0.00007 -0.00051
92 3PX 0.00000 -0.00007 0.00000 0.00000 0.00000
93 3PY -0.00006 0.00000 -0.00030 -0.00003 0.00003
94 3PZ 0.00039 0.00000 -0.00077 0.00058 -0.00001
95 9 H 1S 0.14275 0.00000 0.02602 0.04574 0.00438
96 2S 0.05243 0.00000 0.00595 0.01937 0.00177
97 3PX 0.00000 0.00375 0.00000 0.00000 0.00000
98 3PY -0.00725 0.00000 0.00031 -0.00212 0.00014
99 3PZ -0.00654 0.00000 -0.00245 -0.00163 -0.00045
100 10 H 1S -0.01096 0.00000 0.01438 0.00066 -0.00014
101 2S -0.01567 0.00000 0.01016 -0.00599 0.00057
102 3PX 0.00000 0.00268 0.00000 0.00000 0.00000
103 3PY -0.00012 0.00000 -0.00140 0.00010 -0.00026
104 3PZ -0.00151 0.00000 -0.00080 -0.00115 0.00012
11 12 13 14 15
11 6D+1 0.00057
12 6D-1 0.00000 0.00192
13 6D+2 0.00000 0.00014 0.00061
14 6D-2 -0.00009 0.00000 0.00000 0.00079
15 2 C 1S 0.00000 -0.00006 0.00362 0.00000 1.03160
16 2S 0.00000 0.00004 -0.00661 0.00000 -0.05542
17 3S 0.00000 -0.00116 -0.00478 0.00000 -0.06681
18 4PX -0.00177 0.00000 0.00000 -0.01013 0.00000
19 4PY 0.00000 -0.00022 -0.00697 0.00000 -0.00052
20 4PZ 0.00000 -0.01192 -0.00010 0.00000 0.00112
21 5PX -0.00094 0.00000 0.00000 -0.00740 0.00000
22 5PY 0.00000 -0.00097 -0.00289 0.00000 -0.00146
23 5PZ 0.00000 -0.00474 0.00040 0.00000 0.00844
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32 4PX -0.00899 0.00000 0.00000 0.00344 0.00000
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34 4PZ 0.00000 -0.01108 -0.00091 0.00000 0.00535
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39 6D+1 0.00003 0.00000 0.00000 -0.00074 0.00000
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44 2S 0.00000 0.00426 0.00011 0.00000 -0.01643
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80 6D 0 0.00000 0.00227 -0.00446 -0.00363 0.00000
81 6D+1 0.00074 0.00000 0.00000 0.00000 0.00347
82 6D-1 0.00000 -0.00006 -0.00015 -0.00239 0.00000
83 6D+2 0.00000 0.00411 -0.00783 -0.00726 0.00000
84 6D-2 0.00006 0.00000 0.00000 0.00000 0.01145
85 7 H 1S 0.00000 0.00960 -0.02282 -0.03262 0.00000
86 2S 0.00000 0.00488 -0.00871 -0.01029 0.00000
87 3PX -0.00006 0.00000 0.00000 0.00000 0.00359
88 3PY 0.00000 0.00045 -0.00038 0.00042 0.00000
89 3PZ 0.00000 0.00067 -0.00086 -0.00008 0.00000
90 8 H 1S 0.00000 -0.00353 0.00932 0.01715 0.00000
91 2S 0.00000 0.00111 -0.00160 -0.00083 0.00000
92 3PX 0.00031 0.00000 0.00000 0.00000 -0.00099
93 3PY 0.00000 -0.00028 0.00064 0.00127 0.00000
94 3PZ 0.00000 0.00038 -0.00075 -0.00091 0.00000
95 9 H 1S 0.00000 -0.00212 0.00336 0.00968 0.00000
96 2S 0.00000 -0.00121 0.00013 -0.00127 0.00000
97 3PX 0.00003 0.00000 0.00000 0.00000 -0.00021
98 3PY 0.00000 -0.00029 0.00037 -0.00012 0.00000
99 3PZ 0.00000 -0.00002 0.00004 -0.00062 0.00000
100 10 H 1S 0.00000 -0.00140 0.00281 0.00475 0.00000
101 2S 0.00000 -0.00102 0.00266 0.00421 0.00000
102 3PX 0.00020 0.00000 0.00000 0.00000 -0.00232
103 3PY 0.00000 -0.00008 0.00012 0.00017 0.00000
104 3PZ 0.00000 0.00011 -0.00022 -0.00037 0.00000
61 62 63 64 65
61 4PY 0.21833
62 4PZ -0.04051 0.30117
63 5PX 0.00000 0.00000 0.09561
64 5PY 0.10422 -0.04272 0.00000 0.05284
65 5PZ -0.06324 0.21219 0.00000 -0.04644 0.15969
66 6D 0 0.00766 0.01669 0.00000 0.00212 0.00970
67 6D+1 0.00000 0.00000 0.00879 0.00000 0.00000
68 6D-1 0.01049 -0.00002 0.00000 0.00499 -0.00051
69 6D+2 0.01323 -0.00312 0.00000 0.00595 -0.00432
70 6D-2 0.00000 0.00000 -0.00451 0.00000 0.00000
71 6 N 1S 0.02905 -0.00591 0.00000 0.00806 -0.01061
72 2S -0.06260 0.01390 0.00000 -0.01864 0.02581
73 3S -0.05722 0.02725 0.00000 -0.01723 0.04031
74 4PX 0.00000 0.00000 0.06479 0.00000 0.00000
75 4PY -0.17363 0.00941 0.00000 -0.08258 0.02793
76 4PZ -0.00941 -0.00879 0.00000 -0.00435 -0.03208
77 5PX 0.00000 0.00000 0.04645 0.00000 0.00000
78 5PY -0.08258 0.00435 0.00000 -0.04007 0.01205
79 5PZ -0.02793 -0.03208 0.00000 -0.01205 -0.03769
80 6D 0 0.00670 -0.00115 0.00000 0.00328 -0.00305
81 6D+1 0.00000 0.00000 0.00215 0.00000 0.00000
82 6D-1 -0.00883 0.01278 0.00000 -0.00514 0.01004
83 6D+2 0.01133 -0.00063 0.00000 0.00512 -0.00147
84 6D-2 0.00000 0.00000 0.00852 0.00000 0.00000
85 7 H 1S -0.02278 -0.00140 0.00000 -0.01043 0.01233
86 2S -0.01311 -0.00725 0.00000 -0.00611 -0.00007
87 3PX 0.00000 0.00000 0.00252 0.00000 0.00000
88 3PY -0.00082 -0.00052 0.00000 -0.00049 -0.00076
89 3PZ 0.00034 -0.00543 0.00000 0.00054 -0.00389
90 8 H 1S -0.02543 0.00563 0.00000 -0.02077 0.00530
91 2S -0.01509 0.00940 0.00000 -0.01075 0.00905
92 3PX 0.00000 0.00000 -0.00097 0.00000 0.00000
93 3PY -0.00037 -0.00031 0.00000 -0.00067 -0.00040
94 3PZ 0.00046 0.00108 0.00000 -0.00002 0.00120
95 9 H 1S 0.00306 0.02334 0.00000 0.00023 0.02117
96 2S -0.00202 0.02632 0.00000 -0.00276 0.02096
97 3PX 0.00000 0.00000 -0.00046 0.00000 0.00000
98 3PY 0.00069 0.00051 0.00000 0.00032 -0.00016
99 3PZ -0.00013 -0.00011 0.00000 -0.00014 -0.00017
100 10 H 1S -0.00082 0.00009 0.00000 0.00170 -0.00373
101 2S -0.00287 -0.00704 0.00000 0.00016 -0.00816
102 3PX 0.00000 0.00000 -0.00207 0.00000 0.00000
103 3PY -0.00074 0.00053 0.00000 -0.00042 0.00048
104 3PZ -0.00037 -0.00024 0.00000 -0.00030 -0.00013
66 67 68 69 70
66 6D 0 0.00156
67 6D+1 0.00000 0.00095
68 6D-1 0.00042 0.00000 0.00115
69 6D+2 0.00056 0.00000 0.00049 0.00109
70 6D-2 0.00000 -0.00021 0.00000 0.00000 0.00076
71 6 N 1S 0.00227 0.00000 0.00006 0.00411 0.00000
72 2S -0.00446 0.00000 0.00015 -0.00783 0.00000
73 3S -0.00363 0.00000 0.00239 -0.00726 0.00000
74 4PX 0.00000 0.00347 0.00000 0.00000 -0.01145
75 4PY -0.00670 0.00000 -0.00883 -0.01133 0.00000
76 4PZ -0.00115 0.00000 -0.01278 -0.00063 0.00000
77 5PX 0.00000 0.00215 0.00000 0.00000 -0.00852
78 5PY -0.00328 0.00000 -0.00514 -0.00512 0.00000
79 5PZ -0.00305 0.00000 -0.01004 -0.00147 0.00000
80 6D 0 0.00016 0.00000 -0.00044 0.00045 0.00000
81 6D+1 0.00000 0.00006 0.00000 0.00000 -0.00076
82 6D-1 0.00044 0.00000 -0.00034 -0.00056 0.00000
83 6D+2 0.00045 0.00000 0.00056 0.00087 0.00000
84 6D-2 0.00000 0.00076 0.00000 0.00000 -0.00044
85 7 H 1S -0.00398 0.00000 0.00292 -0.00442 0.00000
86 2S -0.00204 0.00000 0.00020 -0.00161 0.00000
87 3PX 0.00000 0.00035 0.00000 0.00000 0.00008
88 3PY 0.00009 0.00000 -0.00042 0.00023 0.00000
89 3PZ -0.00027 0.00000 -0.00005 0.00009 0.00000
90 8 H 1S -0.00017 0.00000 -0.00060 -0.00016 0.00000
91 2S 0.00007 0.00000 -0.00021 -0.00041 0.00000
92 3PX 0.00000 -0.00012 0.00000 0.00000 -0.00020
93 3PY -0.00002 0.00000 0.00000 0.00004 0.00000
94 3PZ 0.00010 0.00000 0.00025 0.00006 0.00000
95 9 H 1S 0.00050 0.00000 -0.00050 0.00006 0.00000
96 2S 0.00103 0.00000 0.00000 -0.00032 0.00000
97 3PX 0.00000 0.00012 0.00000 0.00000 0.00020
98 3PY 0.00016 0.00000 0.00005 0.00006 0.00000
99 3PZ -0.00005 0.00000 0.00008 -0.00007 0.00000
100 10 H 1S 0.00024 0.00000 -0.00102 0.00012 0.00000
101 2S -0.00026 0.00000 -0.00137 0.00000 0.00000
102 3PX 0.00000 -0.00010 0.00000 0.00000 0.00007
103 3PY 0.00001 0.00000 0.00002 -0.00003 0.00000
104 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 1.03890
72 2S -0.07873 0.20712
73 3S -0.10846 0.21783 0.24169
74 4PX 0.00000 0.00000 0.00000 0.17629
75 4PY 0.01402 -0.03075 -0.05196 0.00000 0.21833
76 4PZ 0.02228 -0.05402 -0.10305 0.00000 0.04051
77 5PX 0.00000 0.00000 0.00000 0.12926 0.00000
78 5PY 0.00998 -0.02524 -0.03749 0.00000 0.10422
79 5PZ 0.01868 -0.05437 -0.09245 0.00000 0.06324
80 6D 0 0.00057 -0.00145 -0.00326 0.00000 -0.00766
81 6D+1 0.00000 0.00000 0.00000 0.01218 0.00000
82 6D-1 0.00116 -0.00274 -0.00269 0.00000 0.01049
83 6D+2 0.00118 -0.00276 -0.00084 0.00000 -0.01323
84 6D-2 0.00000 0.00000 0.00000 0.00620 0.00000
85 7 H 1S -0.00353 0.00932 0.01715 0.00000 0.02543
86 2S 0.00111 -0.00160 -0.00083 0.00000 0.01509
87 3PX 0.00000 0.00000 0.00000 -0.00099 0.00000
88 3PY 0.00028 -0.00064 -0.00127 0.00000 -0.00037
89 3PZ 0.00038 -0.00075 -0.00091 0.00000 -0.00046
90 8 H 1S 0.00960 -0.02282 -0.03262 0.00000 0.02278
91 2S 0.00488 -0.00871 -0.01029 0.00000 0.01311
92 3PX 0.00000 0.00000 0.00000 0.00359 0.00000
93 3PY -0.00045 0.00038 -0.00042 0.00000 -0.00082
94 3PZ 0.00067 -0.00086 -0.00008 0.00000 -0.00034
95 9 H 1S -0.00140 0.00281 0.00475 0.00000 0.00082
96 2S -0.00102 0.00266 0.00421 0.00000 0.00287
97 3PX 0.00000 0.00000 0.00000 -0.00232 0.00000
98 3PY 0.00008 -0.00012 -0.00017 0.00000 -0.00074
99 3PZ 0.00011 -0.00022 -0.00037 0.00000 0.00037
100 10 H 1S -0.00212 0.00336 0.00968 0.00000 -0.00306
101 2S -0.00121 0.00013 -0.00127 0.00000 0.00202
102 3PX 0.00000 0.00000 0.00000 -0.00021 0.00000
103 3PY 0.00029 -0.00037 0.00012 0.00000 0.00069
104 3PZ -0.00002 0.00004 -0.00062 0.00000 0.00013
76 77 78 79 80
76 4PZ 0.30117
77 5PX 0.00000 0.09561
78 5PY 0.04272 0.00000 0.05284
79 5PZ 0.21219 0.00000 0.04644 0.15969
80 6D 0 0.01669 0.00000 -0.00212 0.00970 0.00156
81 6D+1 0.00000 0.00879 0.00000 0.00000 0.00000
82 6D-1 0.00002 0.00000 0.00499 0.00051 -0.00042
83 6D+2 -0.00312 0.00000 -0.00595 -0.00432 0.00056
84 6D-2 0.00000 0.00451 0.00000 0.00000 0.00000
85 7 H 1S 0.00563 0.00000 0.02077 0.00530 -0.00017
86 2S 0.00940 0.00000 0.01075 0.00905 0.00007
87 3PX 0.00000 -0.00097 0.00000 0.00000 0.00000
88 3PY 0.00031 0.00000 -0.00067 0.00040 0.00002
89 3PZ 0.00108 0.00000 0.00002 0.00120 0.00010
90 8 H 1S -0.00140 0.00000 0.01043 0.01233 -0.00398
91 2S -0.00725 0.00000 0.00611 -0.00007 -0.00204
92 3PX 0.00000 0.00252 0.00000 0.00000 0.00000
93 3PY 0.00052 0.00000 -0.00049 0.00076 -0.00009
94 3PZ -0.00543 0.00000 -0.00054 -0.00389 -0.00027
95 9 H 1S 0.00009 0.00000 -0.00170 -0.00373 0.00024
96 2S -0.00704 0.00000 -0.00016 -0.00816 -0.00026
97 3PX 0.00000 -0.00207 0.00000 0.00000 0.00000
98 3PY -0.00053 0.00000 -0.00042 -0.00048 -0.00001
99 3PZ -0.00024 0.00000 0.00030 -0.00013 0.00000
100 10 H 1S 0.02334 0.00000 -0.00023 0.02117 0.00050
101 2S 0.02632 0.00000 0.00276 0.02096 0.00103
102 3PX 0.00000 -0.00046 0.00000 0.00000 0.00000
103 3PY -0.00051 0.00000 0.00032 0.00016 -0.00016
104 3PZ -0.00011 0.00000 0.00014 -0.00017 -0.00005
81 82 83 84 85
81 6D+1 0.00095
82 6D-1 0.00000 0.00115
83 6D+2 0.00000 -0.00049 0.00109
84 6D-2 0.00021 0.00000 0.00000 0.00076
85 7 H 1S 0.00000 0.00060 -0.00016 0.00000 0.19309
86 2S 0.00000 0.00021 -0.00041 0.00000 0.05775
87 3PX -0.00012 0.00000 0.00000 0.00020 0.00000
88 3PY 0.00000 0.00000 -0.00004 0.00000 -0.01538
89 3PZ 0.00000 -0.00025 0.00006 0.00000 0.00153
90 8 H 1S 0.00000 -0.00292 -0.00442 0.00000 0.00419
91 2S 0.00000 -0.00020 -0.00161 0.00000 0.00324
92 3PX 0.00035 0.00000 0.00000 -0.00008 0.00000
93 3PY 0.00000 -0.00042 -0.00023 0.00000 0.00011
94 3PZ 0.00000 0.00005 0.00009 0.00000 0.00006
95 9 H 1S 0.00000 0.00102 0.00012 0.00000 -0.01208
96 2S 0.00000 0.00137 0.00000 0.00000 -0.00838
97 3PX -0.00010 0.00000 0.00000 -0.00007 0.00000
98 3PY 0.00000 0.00002 0.00003 0.00000 -0.00120
99 3PZ 0.00000 0.00002 0.00000 0.00000 0.00125
100 10 H 1S 0.00000 0.00050 0.00006 0.00000 -0.00806
101 2S 0.00000 0.00000 -0.00032 0.00000 -0.00547
102 3PX 0.00012 0.00000 0.00000 -0.00020 0.00000
103 3PY 0.00000 0.00005 -0.00006 0.00000 0.00026
104 3PZ 0.00000 -0.00008 -0.00007 0.00000 0.00033
86 87 88 89 90
86 2S 0.01916
87 3PX 0.00000 0.00017
88 3PY -0.00415 0.00000 0.00137
89 3PZ 0.00050 0.00000 -0.00014 0.00018
90 8 H 1S 0.00324 0.00000 -0.00011 0.00006 0.19309
91 2S 0.00234 0.00000 0.00004 -0.00013 0.05775
92 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
93 3PY -0.00004 0.00000 -0.00003 0.00001 0.01538
94 3PZ -0.00013 0.00000 -0.00001 -0.00004 0.00153
95 9 H 1S -0.01034 0.00000 -0.00005 -0.00159 -0.00806
96 2S -0.00494 0.00000 0.00042 -0.00111 -0.00547
97 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
98 3PY -0.00038 0.00000 0.00006 0.00003 -0.00026
99 3PZ 0.00101 0.00000 0.00004 0.00000 0.00033
100 10 H 1S -0.00425 0.00000 0.00010 0.00040 -0.01208
101 2S -0.00186 0.00000 0.00021 0.00045 -0.00838
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00022 0.00000 0.00001 0.00001 0.00120
104 3PZ 0.00028 0.00000 0.00000 0.00002 0.00125
91 92 93 94 95
91 2S 0.01916
92 3PX 0.00000 0.00017
93 3PY 0.00415 0.00000 0.00137
94 3PZ 0.00050 0.00000 0.00014 0.00018
95 9 H 1S -0.00425 0.00000 -0.00010 0.00040 0.19106
96 2S -0.00186 0.00000 -0.00021 0.00045 0.06229
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00022 0.00000 0.00001 -0.00001 -0.00806
99 3PZ 0.00028 0.00000 0.00000 0.00002 -0.01287
100 10 H 1S -0.01034 0.00000 0.00005 -0.00159 -0.01464
101 2S -0.00494 0.00000 -0.00042 -0.00111 -0.01277
102 3PX 0.00000 0.00012 0.00000 0.00000 0.00000
103 3PY 0.00038 0.00000 0.00006 -0.00003 -0.00149
104 3PZ 0.00101 0.00000 -0.00004 0.00000 -0.00080
96 97 98 99 100
96 2S 0.02348
97 3PX 0.00000 0.00019
98 3PY -0.00230 0.00000 0.00049
99 3PZ -0.00367 0.00000 0.00055 0.00102
100 10 H 1S -0.01277 0.00000 0.00149 -0.00080 0.19106
101 2S -0.00752 0.00000 0.00103 0.00006 0.06229
102 3PX 0.00000 0.00014 0.00000 0.00000 0.00000
103 3PY -0.00103 0.00000 -0.00002 0.00001 0.00806
104 3PZ 0.00006 0.00000 -0.00001 0.00011 -0.01287
101 102 103 104
101 2S 0.02348
102 3PX 0.00000 0.00019
103 3PY 0.00230 0.00000 0.00049
104 3PZ -0.00367 0.00000 -0.00055 0.00102
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06320
2 2S -0.02285 0.29499
3 3S -0.02400 0.17967 0.19589
4 4PX 0.00000 0.00000 0.00000 0.29023
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41466
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.11032 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08198
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 -0.00061 0.00006 0.00000 -0.00293
16 2S -0.00061 0.01199 0.00283 0.00000 0.04187
17 3S 0.00006 0.00283 -0.01338 0.00000 0.02632
18 4PX 0.00000 0.00000 0.00000 0.02273 0.00000
19 4PY -0.00293 0.04187 0.02632 0.00000 0.10276
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.03488 0.00000
22 5PY -0.00242 0.02649 0.01603 0.00000 0.01760
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00030 0.00214 0.00078 0.00000 0.00233
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00062 0.00382 0.00119 0.00000 0.00360
28 6D-2 0.00000 0.00000 0.00000 0.00528 0.00000
29 3 C 1S 0.00000 -0.00055 -0.00032 0.00000 -0.00057
30 2S -0.00055 0.01167 0.00257 0.00000 0.00834
31 3S 0.00023 0.00166 -0.01570 0.00000 0.00525
32 4PX 0.00000 0.00000 0.00000 0.01894 0.00000
33 4PY -0.00056 0.00847 0.00961 0.00000 -0.00096
34 4PZ -0.00213 0.03125 0.02443 0.00000 0.02406
35 5PX 0.00000 0.00000 0.00000 0.02697 0.00000
36 5PY -0.00019 0.00377 0.00705 0.00000 -0.00646
37 5PZ -0.00083 0.00914 0.00295 0.00000 0.00442
38 6D 0 -0.00041 0.00274 0.00136 0.00000 0.00530
39 6D+1 0.00000 0.00000 0.00000 0.00329 0.00000
40 6D-1 -0.00048 0.00336 0.00108 0.00000 0.00016
41 6D+2 0.00000 -0.00006 -0.00011 0.00000 0.00064
42 6D-2 0.00000 0.00000 0.00000 0.00131 0.00000
43 4 C 1S 0.00000 0.00000 0.00010 0.00000 0.00000
44 2S 0.00000 -0.00007 -0.00109 0.00000 -0.00032
45 3S 0.00000 -0.00011 0.00100 0.00000 -0.00321
46 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
47 4PY 0.00000 -0.00021 -0.00319 0.00000 -0.00058
48 4PZ 0.00000 -0.00019 -0.00043 0.00000 -0.00044
49 5PX 0.00000 0.00000 0.00000 -0.00109 0.00000
50 5PY 0.00021 -0.00305 -0.00574 0.00000 -0.00381
51 5PZ 0.00001 -0.00010 -0.00029 0.00000 -0.00189
52 6D 0 0.00000 0.00001 0.00004 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00011 0.00000
54 6D-1 0.00000 0.00013 0.00036 0.00000 0.00045
55 6D+2 0.00000 0.00005 0.00005 0.00000 0.00021
56 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
57 5 N 1S 0.00000 0.00000 -0.00009 0.00000 0.00000
58 2S 0.00000 -0.00001 0.00105 0.00000 0.00000
59 3S -0.00002 0.00049 0.00630 0.00000 -0.00001
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 -0.00017 -0.00335 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 -0.00047 0.00000
64 5PY 0.00000 0.00000 0.00002 0.00000 0.00022
65 5PZ 0.00019 -0.00401 -0.01404 0.00000 0.00004
66 6D 0 0.00000 0.00001 -0.00003 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00001 0.00000 0.00000
72 2S 0.00000 0.00000 0.00003 0.00000 0.00000
73 3S 0.00000 -0.00009 0.00008 0.00000 0.00004
74 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
75 4PY 0.00000 0.00000 -0.00015 0.00000 0.00000
76 4PZ 0.00000 0.00000 -0.00104 0.00000 -0.00001
77 5PX 0.00000 0.00000 0.00000 -0.00094 0.00000
78 5PY 0.00001 -0.00021 -0.00130 0.00000 0.00007
79 5PZ 0.00001 -0.00008 -0.00425 0.00000 -0.00035
80 6D 0 0.00000 0.00000 -0.00006 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00008 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00001 -0.00061 -0.00867 0.00000 -0.00108
86 2S 0.00021 -0.00270 -0.01000 0.00000 -0.00365
87 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
88 3PY 0.00000 -0.00001 -0.00035 0.00000 0.00005
89 3PZ 0.00000 0.00004 0.00012 0.00000 0.00003
90 8 H 1S 0.00000 0.00000 0.00020 0.00000 0.00000
91 2S 0.00000 0.00010 0.00070 0.00000 0.00046
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00441 0.05284 0.06636 0.00000 0.03831
96 2S -0.00113 0.01187 0.02185 0.00000 0.00688
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55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00110
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 3S -0.00267 0.00010 0.00000 0.00000 0.00007
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62 4PZ 0.00005 0.00000 0.00000 0.00002 0.00004
63 5PX 0.00000 0.00000 0.00046 0.00000 0.00000
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66 6D 0 -0.00007 -0.00001 0.00000 0.00001 0.00000
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68 6D-1 -0.00003 0.00002 0.00000 0.00005 0.00003
69 6D+2 -0.00009 0.00000 0.00000 0.00003 0.00001
70 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000
71 6 N 1S -0.00127 -0.00059 0.00000 -0.00064 0.00004
72 2S 0.01616 0.00471 0.00000 0.00458 -0.00039
73 3S 0.02705 0.00338 0.00000 0.00204 -0.00038
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93 3PY -0.00006 0.00005 0.00000 0.00001 0.00011
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96 2S 0.00091 0.00000 0.00000 0.00001 -0.00001
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101 2S -0.00322 0.00036 0.00000 -0.00003 0.00000
102 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
103 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00012 0.00012 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-2 0.00128
57 5 N 1S 0.00000 2.07780
58 2S 0.00000 -0.03408 0.41425
59 3S 0.00000 -0.03942 0.34645 0.48339
60 4PX 0.00002 0.00000 0.00000 0.00000 0.35258
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00009 0.00000 0.00000 0.00000 0.13499
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65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00005 0.00088 0.00000
72 2S 0.00000 -0.00005 0.00049 -0.01277 0.00000
73 3S 0.00000 0.00088 -0.01277 -0.05313 0.00000
74 4PX 0.00189 0.00000 0.00000 0.00000 0.00922
75 4PY 0.00000 -0.00081 0.02004 0.02335 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00175 0.00000 0.00000 0.00000 0.02219
78 5PY 0.00000 -0.00171 0.01828 0.02035 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 -0.00009 0.00106 0.00049 0.00000
81 6D+1 0.00031 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 -0.00028 0.00322 0.00171 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00326
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86 2S 0.00000 0.00020 -0.00223 -0.00595 0.00000
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88 3PY 0.00000 0.00000 0.00001 -0.00007 0.00000
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92 3PX -0.00028 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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96 2S 0.00000 0.00000 0.00000 -0.00010 0.00000
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103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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61 4PY 0.43665
62 4PZ 0.00000 0.60234
63 5PX 0.00000 0.00000 0.19121
64 5PY 0.10884 0.00000 0.00000 0.10568
65 5PZ 0.00000 0.22160 0.00000 0.00000 0.31938
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00081 0.00000 0.00000 -0.00171 0.00000
72 2S 0.02004 0.00000 0.00000 0.01828 0.00000
73 3S 0.02335 0.00000 0.00000 0.02035 0.00000
74 4PX 0.00000 0.00000 0.02219 0.00000 0.00000
75 4PY 0.07692 0.00000 0.00000 0.03467 0.00000
76 4PZ 0.00000 -0.00088 0.00000 0.00000 -0.01099
77 5PX 0.00000 0.00000 0.04630 0.00000 0.00000
78 5PY 0.03467 0.00000 0.00000 0.01568 0.00000
79 5PZ 0.00000 -0.01099 0.00000 0.00000 -0.03757
80 6D 0 0.00187 0.00000 0.00000 0.00007 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00363 0.00000 0.00000 0.00388
83 6D+2 0.00549 0.00000 0.00000 0.00020 0.00000
84 6D-2 0.00000 0.00000 0.00329 0.00000 0.00000
85 7 H 1S -0.00084 -0.00003 0.00000 -0.00396 0.00292
86 2S -0.00195 -0.00067 0.00000 -0.00393 -0.00003
87 3PX 0.00000 0.00000 0.00027 0.00000 0.00000
88 3PY 0.00003 0.00001 0.00000 0.00014 0.00018
89 3PZ -0.00001 0.00006 0.00000 -0.00013 0.00017
90 8 H 1S 0.00000 0.00000 0.00000 0.00046 0.00004
91 2S 0.00035 0.00008 0.00000 0.00205 0.00061
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00002 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00033
96 2S -0.00001 0.00048 0.00000 -0.00008 0.00345
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
101 2S 0.00001 -0.00004 0.00000 -0.00001 -0.00052
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 6D 0 0.00312
67 6D+1 0.00000 0.00191
68 6D-1 0.00000 0.00000 0.00230
69 6D+2 0.00000 0.00000 0.00000 0.00217
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00153
71 6 N 1S -0.00009 0.00000 0.00000 -0.00028 0.00000
72 2S 0.00106 0.00000 0.00000 0.00322 0.00000
73 3S 0.00049 0.00000 0.00000 0.00171 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00326
75 4PY 0.00187 0.00000 0.00000 0.00549 0.00000
76 4PZ 0.00000 0.00000 0.00363 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00329
78 5PY 0.00007 0.00000 0.00000 0.00020 0.00000
79 5PZ 0.00000 0.00000 0.00388 0.00000 0.00000
80 6D 0 0.00004 0.00000 0.00000 0.00006 0.00000
81 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00021 0.00000 0.00000
83 6D+2 0.00006 0.00000 0.00000 0.00033 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00027
85 7 H 1S 0.00002 0.00000 0.00017 0.00021 0.00000
86 2S 0.00002 0.00000 0.00002 0.00011 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00003 0.00001 0.00000
89 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
91 2S 0.00000 0.00000 0.00000 0.00001 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00002 0.00000 0.00000 0.00000 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00001 0.00000 0.00000
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 2.07780
72 2S -0.03408 0.41425
73 3S -0.03942 0.34645 0.48339
74 4PX 0.00000 0.00000 0.00000 0.35258
75 4PY 0.00000 0.00000 0.00000 0.00000 0.43665
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.13499 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.10884
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00009 0.00000 0.00000
86 2S 0.00000 -0.00004 -0.00008 0.00000 0.00035
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00001 -0.00062 -0.00571 0.00000 -0.00084
91 2S 0.00020 -0.00223 -0.00595 0.00000 -0.00195
92 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
93 3PY 0.00000 0.00001 -0.00007 0.00000 0.00003
94 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00001
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
96 2S 0.00000 0.00001 0.00012 0.00000 0.00001
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00003 0.00000 0.00000
101 2S 0.00000 0.00000 -0.00010 0.00000 -0.00001
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 4PZ 0.60234
77 5PX 0.00000 0.19121
78 5PY 0.00000 0.00000 0.10568
79 5PZ 0.22160 0.00000 0.00000 0.31938
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00312
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00046 0.00004 0.00000
86 2S 0.00008 0.00000 0.00205 0.00061 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00002 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.00003 0.00000 -0.00396 0.00292 0.00002
91 2S -0.00067 0.00000 -0.00393 -0.00003 0.00002
92 3PX 0.00000 0.00027 0.00000 0.00000 0.00000
93 3PY 0.00001 0.00000 0.00014 0.00018 0.00000
94 3PZ 0.00006 0.00000 -0.00013 0.00017 -0.00001
95 9 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
96 2S -0.00004 0.00000 -0.00001 -0.00052 0.00000
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S 0.00000 0.00000 0.00000 0.00033 0.00000
101 2S 0.00048 0.00000 -0.00008 0.00345 0.00002
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 6D+1 0.00191
82 6D-1 0.00000 0.00230
83 6D+2 0.00000 0.00000 0.00217
84 6D-2 0.00000 0.00000 0.00000 0.00153
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38618
86 2S 0.00000 0.00000 0.00001 0.00000 0.07910
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00017 0.00021 0.00000 0.00000
91 2S 0.00000 0.00002 0.00011 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00003 0.00001 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011
96 2S 0.00000 0.00001 0.00000 0.00000 -0.00128
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00000 0.00000 -0.00001
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.03832
87 3PX 0.00000 0.00034
88 3PY 0.00000 0.00000 0.00274
89 3PZ 0.00000 0.00000 0.00000 0.00036
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38618
91 2S 0.00003 0.00000 0.00000 0.00000 0.07910
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00158 0.00000 0.00000 -0.00001 0.00000
96 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00001
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00002 0.00000 0.00000 0.00000 0.00000
99 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00001 0.00000 0.00000 0.00000 -0.00011
101 2S -0.00007 0.00000 0.00000 0.00000 -0.00128
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
91 92 93 94 95
91 2S 0.03832
92 3PX 0.00000 0.00034
93 3PY 0.00000 0.00000 0.00274
94 3PZ 0.00000 0.00000 0.00000 0.00036
95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.38213
96 2S -0.00007 0.00000 0.00000 0.00000 0.08532
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00158 0.00000 0.00000 -0.00001 -0.00012
101 2S -0.00250 0.00000 -0.00002 -0.00013 -0.00188
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00002 0.00000 0.00000 0.00000 -0.00001
104 3PZ -0.00012 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 2S 0.04696
97 3PX 0.00000 0.00038
98 3PY 0.00000 0.00000 0.00099
99 3PZ 0.00000 0.00000 0.00000 0.00204
100 10 H 1S -0.00188 0.00000 -0.00001 0.00000 0.38213
101 2S -0.00373 0.00000 -0.00013 0.00000 0.08532
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00013 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
101 102 103 104
101 2S 0.04696
102 3PX 0.00000 0.00038
103 3PY 0.00000 0.00000 0.00099
104 3PZ 0.00000 0.00000 0.00000 0.00204
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99871 0.99935 0.99935 0.00000
2 2S 0.67091 0.33546 0.33546 0.00000
3 3S 0.45333 0.22666 0.22666 0.00000
4 4PX 0.51403 0.25701 0.25701 0.00000
5 4PY 0.75952 0.37976 0.37976 0.00000
6 4PZ 0.74203 0.37102 0.37102 0.00000
7 5PX 0.42686 0.21343 0.21343 0.00000
8 5PY 0.19172 0.09586 0.09586 0.00000
9 5PZ 0.20532 0.10266 0.10266 0.00000
10 6D 0 0.01829 0.00915 0.00915 0.00000
11 6D+1 0.00787 0.00394 0.00394 0.00000
12 6D-1 0.03101 0.01550 0.01550 0.00000
13 6D+2 0.01002 0.00501 0.00501 0.00000
14 6D-2 0.01241 0.00621 0.00621 0.00000
15 2 C 1S 1.99871 0.99935 0.99935 0.00000
16 2S 0.67091 0.33546 0.33546 0.00000
17 3S 0.45333 0.22666 0.22666 0.00000
18 4PX 0.51403 0.25701 0.25701 0.00000
19 4PY 0.75952 0.37976 0.37976 0.00000
20 4PZ 0.74203 0.37102 0.37102 0.00000
21 5PX 0.42686 0.21343 0.21343 0.00000
22 5PY 0.19172 0.09586 0.09586 0.00000
23 5PZ 0.20532 0.10266 0.10266 0.00000
24 6D 0 0.01829 0.00915 0.00915 0.00000
25 6D+1 0.00787 0.00394 0.00394 0.00000
26 6D-1 0.03101 0.01550 0.01550 0.00000
27 6D+2 0.01002 0.00501 0.00501 0.00000
28 6D-2 0.01241 0.00621 0.00621 0.00000
29 3 C 1S 1.99857 0.99929 0.99929 0.00000
30 2S 0.68216 0.34108 0.34108 0.00000
31 3S 0.37805 0.18903 0.18903 0.00000
32 4PX 0.51975 0.25988 0.25988 0.00000
33 4PY 0.73433 0.36717 0.36717 0.00000
34 4PZ 0.73814 0.36907 0.36907 0.00000
35 5PX 0.40853 0.20426 0.20426 0.00000
36 5PY 0.17933 0.08967 0.08967 0.00000
37 5PZ 0.11041 0.05521 0.05521 0.00000
38 6D 0 0.03822 0.01911 0.01911 0.00000
39 6D+1 0.01797 0.00898 0.00898 0.00000
40 6D-1 0.03194 0.01597 0.01597 0.00000
41 6D+2 0.01066 0.00533 0.00533 0.00000
42 6D-2 0.00725 0.00363 0.00363 0.00000
43 4 C 1S 1.99857 0.99929 0.99929 0.00000
44 2S 0.68216 0.34108 0.34108 0.00000
45 3S 0.37805 0.18903 0.18903 0.00000
46 4PX 0.51975 0.25988 0.25988 0.00000
47 4PY 0.73433 0.36717 0.36717 0.00000
48 4PZ 0.73814 0.36907 0.36907 0.00000
49 5PX 0.40853 0.20426 0.20426 0.00000
50 5PY 0.17933 0.08967 0.08967 0.00000
51 5PZ 0.11041 0.05521 0.05521 0.00000
52 6D 0 0.03822 0.01911 0.01911 0.00000
53 6D+1 0.01797 0.00898 0.00898 0.00000
54 6D-1 0.03194 0.01597 0.01597 0.00000
55 6D+2 0.01066 0.00533 0.00533 0.00000
56 6D-2 0.00725 0.00363 0.00363 0.00000
57 5 N 1S 1.99893 0.99946 0.99946 0.00000
58 2S 0.80392 0.40196 0.40196 0.00000
59 3S 0.79189 0.39594 0.39594 0.00000
60 4PX 0.57156 0.28578 0.28578 0.00000
61 4PY 0.73109 0.36554 0.36554 0.00000
62 4PZ 0.93140 0.46570 0.46570 0.00000
63 5PX 0.48635 0.24317 0.24317 0.00000
64 5PY 0.28211 0.14105 0.14105 0.00000
65 5PZ 0.53816 0.26908 0.26908 0.00000
66 6D 0 0.01571 0.00786 0.00786 0.00000
67 6D+1 0.00788 0.00394 0.00394 0.00000
68 6D-1 0.01519 0.00760 0.00760 0.00000
69 6D+2 0.01315 0.00657 0.00657 0.00000
70 6D-2 0.00910 0.00455 0.00455 0.00000
71 6 N 1S 1.99893 0.99946 0.99946 0.00000
72 2S 0.80392 0.40196 0.40196 0.00000
73 3S 0.79189 0.39594 0.39594 0.00000
74 4PX 0.57156 0.28578 0.28578 0.00000
75 4PY 0.73109 0.36554 0.36554 0.00000
76 4PZ 0.93140 0.46570 0.46570 0.00000
77 5PX 0.48635 0.24317 0.24317 0.00000
78 5PY 0.28211 0.14105 0.14105 0.00000
79 5PZ 0.53816 0.26908 0.26908 0.00000
80 6D 0 0.01571 0.00786 0.00786 0.00000
81 6D+1 0.00788 0.00394 0.00394 0.00000
82 6D-1 0.01519 0.00760 0.00760 0.00000
83 6D+2 0.01315 0.00657 0.00657 0.00000
84 6D-2 0.00910 0.00455 0.00455 0.00000
85 7 H 1S 0.76186 0.38093 0.38093 0.00000
86 2S 0.15620 0.07810 0.07810 0.00000
87 3PX 0.00508 0.00254 0.00254 0.00000
88 3PY 0.02308 0.01154 0.01154 0.00000
89 3PZ 0.00334 0.00167 0.00167 0.00000
90 8 H 1S 0.76186 0.38093 0.38093 0.00000
91 2S 0.15620 0.07810 0.07810 0.00000
92 3PX 0.00508 0.00254 0.00254 0.00000
93 3PY 0.02308 0.01154 0.01154 0.00000
94 3PZ 0.00334 0.00167 0.00167 0.00000
95 9 H 1S 0.75740 0.37870 0.37870 0.00000
96 2S 0.16700 0.08350 0.08350 0.00000
97 3PX 0.00536 0.00268 0.00268 0.00000
98 3PY 0.00929 0.00464 0.00464 0.00000
99 3PZ 0.01762 0.00881 0.00881 0.00000
100 10 H 1S 0.75740 0.37870 0.37870 0.00000
101 2S 0.16700 0.08350 0.08350 0.00000
102 3PX 0.00536 0.00268 0.00268 0.00000
103 3PY 0.00929 0.00464 0.00464 0.00000
104 3PZ 0.01762 0.00881 0.00881 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.773387 0.559100 0.497021 -0.062636 -0.048001 -0.021608
2 C 0.559100 4.773387 -0.062636 0.497021 -0.021608 -0.048001
3 C 0.497021 -0.062636 4.570741 -0.024468 0.561494 -0.092837
4 C -0.062636 0.497021 -0.024468 4.570741 -0.092837 0.561494
5 N -0.048001 -0.021608 0.561494 -0.092837 6.471058 0.340495
6 N -0.021608 -0.048001 -0.092837 0.561494 0.340495 6.471058
7 H -0.046725 0.005264 0.429375 -0.000754 -0.021483 0.003595
8 H 0.005264 -0.046725 -0.000754 0.429375 0.003595 -0.021483
9 H 0.424146 -0.037913 -0.027213 0.004595 0.004135 -0.000422
10 H -0.037913 0.424146 0.004595 -0.027213 -0.000422 0.004135
7 8 9 10
1 C -0.046725 0.005264 0.424146 -0.037913
2 C 0.005264 -0.046725 -0.037913 0.424146
3 C 0.429375 -0.000754 -0.027213 0.004595
4 C -0.000754 0.429375 0.004595 -0.027213
5 N -0.021483 0.003595 0.004135 -0.000422
6 N 0.003595 -0.021483 -0.000422 0.004135
7 H 0.586132 0.000035 -0.005797 -0.000089
8 H 0.000035 0.586132 -0.000089 -0.005797
9 H -0.005797 -0.000089 0.603129 -0.007906
10 H -0.000089 -0.005797 -0.007906 0.603129
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000
5 N 0.000000 0.000000 0.000000 0.000000
6 N 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.042035 0.000000
2 C -0.042035 0.000000
3 C 0.144680 0.000000
4 C 0.144680 0.000000
5 N -0.196427 0.000000
6 N -0.196427 0.000000
7 H 0.050446 0.000000
8 H 0.050446 0.000000
9 H 0.043336 0.000000
10 H 0.043336 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 0.001300 0.000000
2 C 0.001300 0.000000
3 C 0.195126 0.000000
4 C 0.195126 0.000000
5 N -0.196427 0.000000
6 N -0.196427 0.000000
Electronic spatial extent (au): <R**2>= 413.2154
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 4.2892 Tot= 4.2892
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -36.5876 YY= -29.3445 ZZ= -37.8784
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.9841 YY= 5.2590 ZZ= -3.2749
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 18.3099 XYY= 0.0000
XXY= 0.0000 XXZ= -2.1935 XZZ= 0.0000 YZZ= 0.0000
YYZ= 4.8683 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -37.9245 YYYY= -222.0252 ZZZZ= -262.9049 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -52.7605 XXZZ= -51.8497 YYZZ= -86.7786
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.082702930851D+02 E-N=-1.029813880730D+03 KE= 2.623847730579D+02
Symmetry A1 KE= 1.303567460579D+02
Symmetry A2 KE= 2.385341689026D+00
Symmetry B1 KE= 4.633453011304D+00
Symmetry B2 KE= 1.250092322997D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.611013 22.127409
2 (B2)--O -15.610220 22.131960
3 (B2)--O -11.286942 16.025604
4 (A1)--O -11.286917 16.025839
5 (A1)--O -11.275063 16.020310
6 (B2)--O -11.273771 16.032294
7 (A1)--O -1.344893 1.933449
8 (B2)--O -1.116195 1.911842
9 (A1)--O -1.113991 1.656304
10 (B2)--O -0.901529 1.675035
11 (A1)--O -0.886463 1.633116
12 (A1)--O -0.729806 1.040042
13 (A1)--O -0.696848 1.624835
14 (B2)--O -0.666034 1.343472
15 (B2)--O -0.600228 1.301584
16 (A1)--O -0.587366 1.395344
17 (B1)--O -0.574364 1.119862
18 (A1)--O -0.476365 1.721725
19 (B2)--O -0.402758 2.082824
20 (B1)--O -0.402408 1.196864
21 (A2)--O -0.382436 1.192671
22 (A2)--V 0.090819 1.449557
23 (B1)--V 0.117221 1.289252
24 (A1)--V 0.175054 0.604603
25 (B2)--V 0.208146 0.598586
26 (A1)--V 0.234003 0.648356
27 (B2)--V 0.245608 0.635843
28 (A2)--V 0.326804 1.609173
29 (B2)--V 0.374080 1.383968
30 (A1)--V 0.396990 1.352998
31 (A1)--V 0.442281 1.189324
32 (B2)--V 0.469585 1.684611
33 (B2)--V 0.592003 1.896968
34 (A1)--V 0.608370 1.450825
35 (A1)--V 0.632118 1.740634
36 (B1)--V 0.655443 1.831847
37 (B2)--V 0.676700 2.257848
38 (A2)--V 0.707422 1.872268
39 (B2)--V 0.715589 2.030521
40 (A1)--V 0.715663 1.888715
41 (B1)--V 0.747666 2.003140
42 (A1)--V 0.758788 2.490452
43 (B2)--V 0.810348 2.197291
44 (A2)--V 0.826634 2.237067
45 (A1)--V 0.847739 2.168319
46 (A1)--V 0.916386 2.213527
47 (B2)--V 0.929243 2.655346
48 (B2)--V 0.955119 2.964051
49 (A1)--V 0.964605 2.020950
50 (B2)--V 1.027322 2.084333
51 (B1)--V 1.035796 2.387900
52 (B2)--V 1.078315 2.387508
53 (B1)--V 1.087429 2.222279
54 (A1)--V 1.111048 2.047566
55 (A2)--V 1.173793 2.954412
56 (B1)--V 1.176898 1.905716
57 (A1)--V 1.205697 2.186774
58 (B2)--V 1.212805 2.615323
59 (A2)--V 1.245738 1.911424
60 (B2)--V 1.277917 2.482829
61 (A1)--V 1.284671 2.401752
62 (B1)--V 1.347146 1.991051
63 (B2)--V 1.407885 2.221787
64 (A2)--V 1.424710 2.084838
65 (B2)--V 1.492233 2.398481
66 (A1)--V 1.554972 2.370676
67 (A1)--V 1.650500 2.568811
68 (B1)--V 1.700180 2.523710
69 (A2)--V 1.731648 2.329862
70 (A1)--V 1.735685 2.621523
71 (B2)--V 1.822474 2.764502
72 (A1)--V 1.838262 2.568616
73 (B1)--V 1.853232 2.430588
74 (A1)--V 1.878291 3.000093
75 (B2)--V 1.911994 2.766730
76 (A1)--V 1.917923 3.009365
77 (B1)--V 1.940214 2.607850
78 (A2)--V 1.978286 2.475600
79 (B2)--V 1.978305 2.968712
80 (B2)--V 2.038229 3.181796
81 (A1)--V 2.122702 3.539274
82 (A2)--V 2.166900 2.942922
83 (A1)--V 2.174506 3.192447
84 (B2)--V 2.186665 3.662706
85 (B1)--V 2.203133 2.847127
86 (B2)--V 2.262644 3.597417
87 (B2)--V 2.317336 3.431819
88 (A2)--V 2.359713 2.962809
89 (A1)--V 2.386499 3.543905
90 (B1)--V 2.447088 3.267144
91 (A1)--V 2.656982 4.178478
92 (B2)--V 2.695939 4.181087
93 (A2)--V 2.701033 3.513641
94 (A1)--V 2.708241 4.353683
95 (B2)--V 2.779481 4.304817
96 (A1)--V 2.794595 4.350895
97 (A2)--V 2.945535 3.851860
98 (B2)--V 3.003203 4.226967
99 (A1)--V 3.008383 4.327467
100 (B2)--V 3.030593 4.253781
101 (A1)--V 3.205119 4.647312
102 (B2)--V 3.311002 4.855316
103 (B2)--V 3.459323 4.955341
104 (B2)--V 3.912297 5.220528
Orbital energies and kinetic energies (beta):
1 2
1 (A1)--O -15.611013 22.127409
2 (B2)--O -15.610220 22.131960
3 (B2)--O -11.286942 16.025604
4 (A1)--O -11.286917 16.025839
5 (A1)--O -11.275063 16.020310
6 (B2)--O -11.273771 16.032294
7 (A1)--O -1.344893 1.933449
8 (B2)--O -1.116195 1.911842
9 (A1)--O -1.113991 1.656304
10 (B2)--O -0.901529 1.675035
11 (A1)--O -0.886463 1.633116
12 (A1)--O -0.729806 1.040042
13 (A1)--O -0.696848 1.624835
14 (B2)--O -0.666034 1.343472
15 (B2)--O -0.600228 1.301584
16 (A1)--O -0.587366 1.395344
17 (B1)--O -0.574364 1.119862
18 (A1)--O -0.476365 1.721725
19 (B2)--O -0.402758 2.082824
20 (B1)--O -0.402408 1.196864
21 (A2)--O -0.382436 1.192671
22 (A2)--V 0.090819 1.449557
23 (B1)--V 0.117221 1.289252
24 (A1)--V 0.175054 0.604603
25 (B2)--V 0.208146 0.598586
26 (A1)--V 0.234003 0.648356
27 (B2)--V 0.245608 0.635843
28 (A2)--V 0.326804 1.609173
29 (B2)--V 0.374080 1.383968
30 (A1)--V 0.396990 1.352998
31 (A1)--V 0.442281 1.189324
32 (B2)--V 0.469585 1.684611
33 (B2)--V 0.592003 1.896968
34 (A1)--V 0.608370 1.450825
35 (A1)--V 0.632118 1.740634
36 (B1)--V 0.655443 1.831847
37 (B2)--V 0.676700 2.257848
38 (A2)--V 0.707422 1.872268
39 (B2)--V 0.715589 2.030521
40 (A1)--V 0.715663 1.888715
41 (B1)--V 0.747666 2.003140
42 (A1)--V 0.758788 2.490452
43 (B2)--V 0.810348 2.197291
44 (A2)--V 0.826634 2.237067
45 (A1)--V 0.847739 2.168319
46 (A1)--V 0.916386 2.213527
47 (B2)--V 0.929243 2.655346
48 (B2)--V 0.955119 2.964051
49 (A1)--V 0.964605 2.020950
50 (B2)--V 1.027322 2.084333
51 (B1)--V 1.035796 2.387900
52 (B2)--V 1.078315 2.387508
53 (B1)--V 1.087429 2.222279
54 (A1)--V 1.111048 2.047566
55 (A2)--V 1.173793 2.954412
56 (B1)--V 1.176898 1.905716
57 (A1)--V 1.205697 2.186774
58 (B2)--V 1.212805 2.615323
59 (A2)--V 1.245738 1.911424
60 (B2)--V 1.277917 2.482829
61 (A1)--V 1.284671 2.401752
62 (B1)--V 1.347146 1.991051
63 (B2)--V 1.407885 2.221787
64 (A2)--V 1.424710 2.084838
65 (B2)--V 1.492233 2.398481
66 (A1)--V 1.554972 2.370676
67 (A1)--V 1.650500 2.568811
68 (B1)--V 1.700180 2.523710
69 (A2)--V 1.731648 2.329862
70 (A1)--V 1.735685 2.621523
71 (B2)--V 1.822474 2.764502
72 (A1)--V 1.838262 2.568616
73 (B1)--V 1.853232 2.430588
74 (A1)--V 1.878291 3.000093
75 (B2)--V 1.911994 2.766730
76 (A1)--V 1.917923 3.009365
77 (B1)--V 1.940214 2.607850
78 (A2)--V 1.978286 2.475600
79 (B2)--V 1.978305 2.968712
80 (B2)--V 2.038229 3.181796
81 (A1)--V 2.122702 3.539274
82 (A2)--V 2.166900 2.942922
83 (A1)--V 2.174506 3.192447
84 (B2)--V 2.186665 3.662706
85 (B1)--V 2.203133 2.847127
86 (B2)--V 2.262644 3.597417
87 (B2)--V 2.317336 3.431819
88 (A2)--V 2.359713 2.962809
89 (A1)--V 2.386499 3.543905
90 (B1)--V 2.447088 3.267144
91 (A1)--V 2.656982 4.178478
92 (B2)--V 2.695939 4.181087
93 (A2)--V 2.701033 3.513641
94 (A1)--V 2.708241 4.353683
95 (B2)--V 2.779481 4.304817
96 (A1)--V 2.794595 4.350895
97 (A2)--V 2.945535 3.851860
98 (B2)--V 3.003203 4.226967
99 (A1)--V 3.008383 4.327467
100 (B2)--V 3.030593 4.253781
101 (A1)--V 3.205119 4.647312
102 (B2)--V 3.311002 4.855316
103 (B2)--V 3.459323 4.955341
104 (B2)--V 3.912297 5.220528
Total kinetic energy from orbitals= 2.623847730579D+02
Leave Link 601 at Thu Nov 5 18:25:14 2020, MaxMem= 16106127360 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\UMP5-FC\CC-pVDZ\C4H4N2\LOOS\05-Nov-2020\0\\#p
MP5/cc-pvdz pop=full unit=au\\pyridazine\\0,1\C,0,0.,0.6887286614,-1.
2253249874\C,0,0.,-0.6887286614,-1.2253249874\C,0,0.,1.3190901193,0.01
85921967\C,0,0.,-1.3190901193,0.0185921967\N,0,0.,0.6679711351,1.18061
91443\N,0,0.,-0.6679711351,1.1806191443\H,0,0.,2.3961364778,0.10212977
78\H,0,0.,-2.3961364778,0.1021297778\H,0,0.,1.2647943627,-2.1377050143
\H,0,0.,-1.2647943627,-2.1377050143\\Version=ES64L-G09RevD.01\State=1-
A1\HF=-262.6698734\MP2=-263.508614\MP3=-263.5271493\MP4D=-263.5506088\
MP4DQ=-263.5261314\MP4SDTQ=-263.5777992\MP5=-263.5681322\PUHF=-262.669
8734\PMP2-0=-263.508614\PMP3-0=-263.5271493\S2=0.\S2-1=0.\S2A=0.\RMSD=
9.687e-09\PG=C02V [SGV(C4H4N2)]\\@
EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS.
Job cpu time: 0 days 18 hours 33 minutes 16.4 seconds.
File lengths (MBytes): RWF= 73721 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Nov 5 18:25:14 2020.
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