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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=pyridine_MP5.inp
Output=pyridine_MP5.out
Initial command:
MP5
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145422/Gau-18305.inp" -scrdir="/mnt/beegfs/tmpdir/1145422/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 18306.
MP5 and CCSD(T)
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
MP5
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5-Nov-2020
MP5 and CCSD(T)
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******************************************
%nproc=8
Will use up to 8 processors via shared memory.
MP5
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%mem=120gb
MP5 and CCSD(T)
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-------------------------------
#p MP5/cc-pvdz pop=full unit=au
-------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
MP5
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Leave Link 1 at Thu Nov 5 15:57:59 2020, MaxMem= 16106127360 cpu: 0.3
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--------
pyridine
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. -2.66451
C 0. 2.25495 -1.3207
C 0. -2.25495 -1.3207
C 0. 2.15399 1.3067
C 0. -2.15399 1.3067
N 0. 0. 2.62779
H 0. 0. -4.70642
H 0. 4.05769 -2.27625
H 0. -4.05769 -2.27625
H 0. 3.88059 2.40342
H 0. -3.88059 2.40342
NAtoms= 11 NQM= 11 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 12 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 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 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11
IAtWgt= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
MP5
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Leave Link 101 at Thu Nov 5 15:57:59 2020, MaxMem= 16106127360 cpu: 0.4
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.409999
2 6 0 0.000000 1.193268 -0.698884
3 6 0 0.000000 -1.193268 -0.698884
4 6 0 0.000000 1.139840 0.691474
5 6 0 0.000000 -1.139840 0.691474
6 7 0 0.000000 0.000000 1.390566
7 1 0 0.000000 0.000000 -2.490528
8 1 0 0.000000 2.147234 -1.204542
9 1 0 0.000000 -2.147234 -1.204542
10 1 0 0.000000 2.053520 1.271833
11 1 0 0.000000 -2.053520 1.271833
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.389091 0.000000
3 C 1.389091 2.386536 0.000000
4 C 2.390695 1.391384 2.715969 0.000000
5 C 2.390695 2.715969 1.391384 2.279681 0.000000
6 N 2.800565 2.406177 2.406177 1.337148 1.337148
7 H 1.080529 2.152644 2.152644 3.379996 3.379996
8 H 2.157042 1.079695 3.378557 2.147026 3.794698
9 H 2.157042 3.378557 1.079695 3.794698 2.147026
10 H 3.377746 2.150292 3.798073 1.082417 3.245669
11 H 3.377746 3.798073 2.150292 3.245669 1.082417
6 7 8 9 10
6 N 0.000000
7 H 3.881094 0.000000
8 H 3.368264 2.502873 0.000000
9 H 3.368264 2.502873 4.294469 0.000000
10 H 2.056950 4.286292 2.478147 4.876348 0.000000
11 H 2.056950 4.286292 4.876348 2.478147 4.107040
11
11 H 0.000000
Stoichiometry C5H5N
Framework group C2V[C2(HCN),SGV(C4H4)]
Deg. of freedom 10
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 0.000000 -1.382120
2 6 0 0.000000 1.193268 -0.671005
3 6 0 0.000000 -1.193268 -0.671005
4 6 0 0.000000 1.139840 0.719352
5 6 0 0.000000 -1.139840 0.719352
6 7 0 0.000000 0.000000 1.418445
7 1 0 0.000000 0.000000 -2.462649
8 1 0 0.000000 2.147234 -1.176664
9 1 0 0.000000 -2.147234 -1.176664
10 1 0 0.000000 2.053520 1.299711
11 1 0 0.000000 -2.053520 1.299711
---------------------------------------------------------------------
Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775
MP5
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Leave Link 202 at Thu Nov 5 15:58:00 2020, MaxMem= 16106127360 cpu: 0.1
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 157 were deleted.
There are 49 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 37 symmetry adapted cartesian basis functions of B2 symmetry.
There are 45 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 35 symmetry adapted basis functions of B2 symmetry.
109 basis functions, 233 primitive gaussians, 115 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 206.5219773519 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 11 NActive= 11 NUniq= 7 SFac= 2.47D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
MP5
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Leave Link 301 at Thu Nov 5 15:58:00 2020, MaxMem= 16106127360 cpu: 0.3
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35
NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35
MP5
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Leave Link 302 at Thu Nov 5 15:58:00 2020, MaxMem= 16106127360 cpu: 1.3
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
MP5
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Leave Link 303 at Thu Nov 5 15:58:01 2020, MaxMem= 16106127360 cpu: 0.2
MP5 and CCSD(T)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -247.004685381446
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2)
(A1)
Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
(A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2)
(A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
(B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
(A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1)
Beta Orbitals:
Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2)
(A1)
Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
(A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2)
(A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
(B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
(A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1)
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
MP5
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Leave Link 401 at Thu Nov 5 15:58:01 2020, MaxMem= 16106127360 cpu: 1.6
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=22777050.
MP5
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IVT= 60291 IEndB= 60291 NGot= 16106127360 MDV= 16096594379
LenX= 16096594379 LenY= 16096580713
MP5 and CCSD(T)
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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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -246.519003761144
DIIS: error= 4.49D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -246.519003761144 IErMin= 1 ErrMin= 4.49D-02
ErrMax= 4.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-01 BMatP= 8.94D-01
IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.474 Goal= None Shift= 0.000
Gap= 0.474 Goal= None Shift= 0.000
GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01
Cycle 2 Pass 1 IDiag 1:
MP5
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E= -246.692482748203 Delta-E= -0.173478987059 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.36D-02 at cycle 2 NSaved= 2.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 2 IEnMin= 2 EnMin= -246.692482748203 IErMin= 2 ErrMin= 1.36D-02
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-02 BMatP= 8.94D-01
IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
Coeff-Com: 0.171D+00 0.829D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.148D+00 0.852D+00
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02
Cycle 3 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.713502274050 Delta-E= -0.021019525847 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 3.38D-03 at cycle 3 NSaved= 3.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 3 IEnMin= 3 EnMin= -246.713502274050 IErMin= 3 ErrMin= 3.38D-03
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 9.08D-02
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02
Coeff-Com: -0.198D-01 0.161D+00 0.859D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.191D-01 0.155D+00 0.864D+00
Gap= 0.462 Goal= None Shift= 0.000
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02
Cycle 4 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715095807514 Delta-E= -0.001593533464 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 9.01D-04 at cycle 4 NSaved= 4.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 4 IEnMin= 4 EnMin= -246.715095807514 IErMin= 4 ErrMin= 9.01D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.24D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.716D-02 0.877D-02 0.154D+00 0.844D+00
Gap= 0.462 Goal= None Shift= 0.000
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03
Cycle 5 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715167647141 Delta-E= -0.000071839627 Rises=F Damp=F
MP5 and CCSD(T)
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DIIS: error= 5.22D-04 at cycle 5 NSaved= 5.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 5 IEnMin= 5 EnMin= -246.715167647141 IErMin= 5 ErrMin= 5.22D-04
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 2.65D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03
Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.107D-03-0.143D-01-0.461D-01 0.245D+00 0.815D+00
Gap= 0.462 Goal= None Shift= 0.000
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03
Cycle 6 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715182824042 Delta-E= -0.000015176901 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 7.26D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -246.715182824042 IErMin= 6 ErrMin= 7.26D-05
ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.70D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
Coeff: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04
Cycle 7 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715184234287 Delta-E= -0.000001410245 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 4.18D-05 at cycle 7 NSaved= 7.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 7 IEnMin= 7 EnMin= -246.715184234287 IErMin= 7 ErrMin= 4.18D-05
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 2.15D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
Coeff-Com: 0.103D+01
Coeff: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
Coeff: 0.103D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04
Cycle 8 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715184531435 Delta-E= -0.000000297147 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 2.57D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -246.715184531435 IErMin= 8 ErrMin= 2.57D-05
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.17D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
Coeff-Com: 0.468D-01 0.140D+01
Coeff: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
Coeff: 0.468D-01 0.140D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04
Cycle 9 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715184694227 Delta-E= -0.000000162792 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 7.51D-06 at cycle 9 NSaved= 9.
MP5
2020-11-06 00:00:20 +01:00
NSaved= 9 IEnMin= 9 EnMin= -246.715184694227 IErMin= 9 ErrMin= 7.51D-06
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
Coeff-Com: -0.496D-01-0.756D+00 0.162D+01
Coeff: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
Coeff: -0.496D-01-0.756D+00 0.162D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=1.70D-06 MaxDP=3.37D-05 DE=-1.63D-07 OVMax= 9.62D-05
Cycle 10 Pass 1 IDiag 1:
E= -246.715184706444 Delta-E= -0.000000012217 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -246.715184706444 IErMin=10 ErrMin= 1.22D-06
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 9.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
Coeff-Com: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
Coeff: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
Coeff: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06
Cycle 11 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715184706819 Delta-E= -0.000000000375 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 4.61D-07 at cycle 11 NSaved= 11.
MP5
2020-11-06 00:00:20 +01:00
NSaved=11 IEnMin=11 EnMin= -246.715184706819 IErMin=11 ErrMin= 4.61D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-11 BMatP= 5.41D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
Coeff-Com: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
Coeff: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.75D-10 OVMax= 6.57D-06
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Cycle 12 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715184706879 Delta-E= -0.000000000060 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 8.79D-08 at cycle 12 NSaved= 12.
MP5
2020-11-06 00:00:20 +01:00
NSaved=12 IEnMin=12 EnMin= -246.715184706879 IErMin=12 ErrMin= 8.79D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 8.84D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
Coeff-Com: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
Coeff: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-6.04D-11 OVMax= 6.01D-07
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Cycle 13 Pass 1 IDiag 1:
MP5
2020-11-06 00:00:20 +01:00
E= -246.715184706876 Delta-E= 0.000000000003 Rises=F Damp=F
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
DIIS: error= 1.07D-08 at cycle 13 NSaved= 13.
MP5
2020-11-06 00:00:20 +01:00
NSaved=13 IEnMin=12 EnMin= -246.715184706879 IErMin=13 ErrMin= 1.07D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-14 BMatP= 3.60D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
Coeff-Com: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
Coeff-Com: 0.122D+01
Coeff: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
Coeff: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
Coeff: 0.122D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
MP5
2020-11-06 00:00:20 +01:00
RMSDP=3.52D-09 MaxDP=7.43D-08 DE= 2.73D-12 OVMax= 8.38D-08
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
SCF Done: E(UHF) = -246.715184707 A.U. after 13 cycles
NFock= 13 Conv=0.35D-08 -V/T= 2.0009
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
MP5
2020-11-06 00:00:20 +01:00
Leave Link 502 at Thu Nov 5 15:58:03 2020, MaxMem= 16106127360 cpu: 10.0
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.35D-05
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.35D-05
Range of M.O.s used for correlation: 7 109
NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88
MP5
2020-11-06 00:00:20 +01:00
Leave Link 801 at Thu Nov 5 15:58:03 2020, MaxMem= 16106127360 cpu: 0.8
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
MP5
2020-11-06 00:00:20 +01:00
Open-shell transformation, MDV= 16106127360 ITran=5 ISComp=1.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Semi-Direct transformation.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 103 LenV= 16105633953
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 14670171 LTotXX= 14670171 LenRXX= 43356907
LTotAB= 28686736 MaxLAS= 20379580 LenRXY= 0
MP5
2020-11-06 00:00:20 +01:00
NonZer= 58027078 LenScr= 87556096 LnRSAI= 40367245
LnScr1= 60948480 LExtra= 0 Total= 232228728
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 103.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
MP5
2020-11-06 00:00:20 +01:00
ModeAB= 4 MOrb= 103 LenV= 16105633953
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
LASXX= 14670171 LTotXX= 14670171 LenRXX= 14670171
LTotAB= 0 MaxLAS= 20379580 LenRXY= 0
NonZer= 29340342 LenScr= 44695552 LnRSAI= 40367245
MP5
2020-11-06 00:00:20 +01:00
LnScr1= 60948480 LExtra= 0 Total= 160681448
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 103.
MP5
2020-11-06 00:00:20 +01:00
(rs|ai) integrals will be sorted in core.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4181397025D-01 E2= -0.1077743612D+00
alpha-beta T2 = 0.2156626500D+00 E2= -0.5919231042D+00
beta-beta T2 = 0.4181397025D-01 E2= -0.1077743612D+00
ANorm= 0.1139864286D+01
E2 = -0.8074718266D+00 EUMP2 = -0.24752265653344D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.24671518471D+03 E(PMP2)= -0.24752265653D+03
MP5
2020-11-06 00:00:20 +01:00
Leave Link 804 at Thu Nov 5 15:58:13 2020, MaxMem= 16106127360 cpu: 76.8
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
MP5
2020-11-06 00:00:20 +01:00
CIDS: MDV= 16106127360.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.24754922005D+03
MP4(D)= -0.21411591D-01
MP4(S)= -0.67581571D-02
MP4(R+Q)= 0.22705955D-01
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 653.06 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
MP4(T)= -0.40424463D-01
E3= -0.26563513D-01 EUMP3= -0.24754922005D+03
E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03
E4(SDQ)= -0.54637939D-02 UMP4(SDQ)= -0.24755468384D+03
E4(SDTQ)= -0.45888257D-01 UMP4(SDTQ)= -0.24759510830D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.24735710065D+03 E(CISD,4)= -0.24733572108D+03
Largest amplitude= 7.21D-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 -246.715185 -247.522657 -247.549220 -247.595108
s+1,s+2 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
s+1 to s+3 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
s+1 to s+4 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
s+1 to s+5 0.00000 0.00000 -246.715185
s+1 to s+6 0.00000 0.00000 -246.715185
MP5
2020-11-06 00:00:20 +01:00
Leave Link 916 at Thu Nov 5 15:59:54 2020, MaxMem= 16106127360 cpu: 793.2
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
MP5
2020-11-06 00:00:20 +01:00
UMP5: MDV=**********.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 1160981360 words of disk space.
MP5
2020-11-06 00:00:20 +01:00
Time for triples= 3399.18 seconds.
MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Disk space used for TT scratch files : 2299968000 words
E5TTaaa = -0.51743421D-05
MP5
2020-11-06 00:00:20 +01:00
E5TTaab = -0.14556021D-02
E5TTabb = -0.14556021D-02
E5TTbbb = -0.51743421D-05
E5TT = -0.29215528D-02
E5TQ2 = 0.97890491D-02
EQQ2 = -0.58140914D-02
EMP5QQ(I) = 0.18687849513D-02
Time for triples= 4052.30 seconds.
EMP5DT = 0.38145322043D-02
EMP5(ST+TQ(I)) = 0.28461753753D-02
EMP5DQ = 0.28087219839D-02
EMP5DD = -0.48454155911D-02
EMP5SS = -0.14514240271D-02
EMP5SD = 0.95376972205D-03
DEMP5 = 0.70485494881D-02 MP5 = -0.24758805975D+03
Pade Approximates from MP energies
[1,0] = -0.24755012364D+03
[1,1] = -0.24748614271D+03
[2,1] = -0.24759142276D+03
Leave Link 915 at Thu Nov 5 18:50:00 2020, MaxMem= 16106127360 cpu: 76966.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1)
(A2)
Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2)
(A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2)
(A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1)
(A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2)
(A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1)
(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2)
(B1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
(A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1)
Beta Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1)
(A2)
Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2)
(A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2)
(A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1)
(A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2)
(A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1)
(A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2)
(B1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
(A2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422
Alpha occ. eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743
Alpha occ. eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580
Alpha occ. eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059
Alpha occ. eigenvalues -- -0.34533
Alpha virt. eigenvalues -- 0.11721 0.13162 0.18316 0.21462 0.22924
Alpha virt. eigenvalues -- 0.25352 0.26092 0.34171 0.38308 0.43561
Alpha virt. eigenvalues -- 0.46716 0.47308 0.55242 0.57645 0.63740
Alpha virt. eigenvalues -- 0.66677 0.68756 0.71819 0.72450 0.72704
Alpha virt. eigenvalues -- 0.73077 0.73368 0.78997 0.80621 0.81367
Alpha virt. eigenvalues -- 0.84853 0.85077 0.87826 0.94507 0.96946
Alpha virt. eigenvalues -- 0.99233 1.05752 1.08512 1.08741 1.13954
Alpha virt. eigenvalues -- 1.16194 1.16739 1.19376 1.21619 1.22472
Alpha virt. eigenvalues -- 1.24567 1.27507 1.31457 1.34709 1.37207
Alpha virt. eigenvalues -- 1.43832 1.49972 1.50933 1.56188 1.74368
Alpha virt. eigenvalues -- 1.74711 1.74822 1.76940 1.84412 1.84550
Alpha virt. eigenvalues -- 1.88947 1.89999 1.91163 1.92276 1.96997
Alpha virt. eigenvalues -- 1.99406 2.02176 2.02617 2.06663 2.13164
Alpha virt. eigenvalues -- 2.16326 2.17636 2.22261 2.23627 2.27421
Alpha virt. eigenvalues -- 2.27565 2.29470 2.36215 2.42896 2.54184
Alpha virt. eigenvalues -- 2.64935 2.73361 2.77409 2.79076 2.80519
Alpha virt. eigenvalues -- 2.82216 2.91121 3.05154 3.09415 3.21995
Alpha virt. eigenvalues -- 3.27232 3.30283 3.91263
Beta occ. eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422
Beta occ. eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743
Beta occ. eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580
Beta occ. eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059
Beta occ. eigenvalues -- -0.34533
Beta virt. eigenvalues -- 0.11721 0.13162 0.18316 0.21462 0.22924
Beta virt. eigenvalues -- 0.25352 0.26092 0.34171 0.38308 0.43561
Beta virt. eigenvalues -- 0.46716 0.47308 0.55242 0.57645 0.63740
Beta virt. eigenvalues -- 0.66677 0.68756 0.71819 0.72450 0.72704
Beta virt. eigenvalues -- 0.73077 0.73368 0.78997 0.80621 0.81367
Beta virt. eigenvalues -- 0.84853 0.85077 0.87826 0.94507 0.96946
Beta virt. eigenvalues -- 0.99233 1.05752 1.08512 1.08741 1.13954
Beta virt. eigenvalues -- 1.16194 1.16739 1.19376 1.21619 1.22472
Beta virt. eigenvalues -- 1.24567 1.27507 1.31457 1.34709 1.37207
Beta virt. eigenvalues -- 1.43832 1.49972 1.50933 1.56188 1.74368
Beta virt. eigenvalues -- 1.74711 1.74822 1.76940 1.84412 1.84550
Beta virt. eigenvalues -- 1.88947 1.89999 1.91163 1.92276 1.96997
Beta virt. eigenvalues -- 1.99406 2.02176 2.02617 2.06663 2.13164
Beta virt. eigenvalues -- 2.16326 2.17636 2.22261 2.23627 2.27421
Beta virt. eigenvalues -- 2.27565 2.29470 2.36215 2.42896 2.54184
Beta virt. eigenvalues -- 2.64935 2.73361 2.77409 2.79076 2.80519
Beta virt. eigenvalues -- 2.82216 2.91121 3.05154 3.09415 3.21995
Beta virt. eigenvalues -- 3.27232 3.30283 3.91263
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422
1 1 C 1S -0.00005 0.00000 0.00069 0.99609 0.00000
2 2S -0.00038 0.00000 -0.00031 0.01820 0.00000
3 3S 0.00509 0.00000 0.00638 -0.00932 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00003 0.00000 0.00000 -0.00009
6 4PZ -0.00006 0.00000 0.00005 -0.00009 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00237 0.00000 0.00000 0.00183
9 5PZ 0.00239 0.00000 0.00314 -0.00156 0.00000
10 6D 0 0.00015 0.00000 0.00016 0.00050 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00012 0.00000 0.00000 -0.00015
13 6D+2 -0.00003 0.00000 -0.00022 -0.00045 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00004 0.01319 0.01282 0.03389 0.70505
16 2S 0.00017 0.00003 0.00034 0.00031 0.01307
17 3S -0.00408 0.00178 -0.00410 0.00171 -0.00691
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00003 -0.00004 -0.00002 0.00005 0.00000
20 4PZ -0.00009 -0.00005 -0.00007 0.00002 -0.00004
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00285 0.00091 0.00314 -0.00132 0.00144
23 5PZ -0.00088 0.00286 -0.00053 -0.00053 -0.00010
24 6D 0 -0.00003 -0.00013 -0.00023 -0.00009 0.00015
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00023 0.00000 -0.00001 0.00000 -0.00009
27 6D+2 0.00001 0.00021 0.00031 0.00034 -0.00033
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00004 -0.01319 0.01282 0.03389 -0.70505
30 2S 0.00017 -0.00003 0.00034 0.00031 -0.01307
31 3S -0.00408 -0.00178 -0.00410 0.00171 0.00691
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00003 -0.00004 0.00002 -0.00005 0.00000
34 4PZ -0.00009 0.00005 -0.00007 0.00002 0.00004
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00285 0.00091 -0.00314 0.00132 0.00144
37 5PZ -0.00088 -0.00286 -0.00053 -0.00053 0.00010
38 6D 0 -0.00003 0.00013 -0.00023 -0.00009 -0.00015
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00023 0.00000 0.00001 0.00000 -0.00009
41 6D+2 0.00001 -0.00021 0.00031 0.00034 0.00033
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00009 0.70508 0.70501 -0.00119 -0.01343
44 2S 0.00012 0.01290 0.01257 -0.00012 -0.00040
45 3S 0.00452 -0.00573 -0.00063 0.00051 0.00164
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00001 -0.00027 -0.00035 0.00000 -0.00003
48 4PZ -0.00002 0.00017 0.00023 0.00001 0.00003
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00285 -0.00041 -0.00264 -0.00002 -0.00056
51 5PZ -0.00073 0.00320 -0.00075 -0.00041 -0.00067
52 6D 0 0.00010 0.00030 0.00027 0.00007 -0.00018
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00062 -0.00007 -0.00012 0.00008 -0.00005
55 6D+2 0.00020 -0.00036 -0.00068 -0.00008 0.00021
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00009 -0.70508 0.70501 -0.00119 0.01343
58 2S 0.00012 -0.01290 0.01257 -0.00012 0.00040
59 3S 0.00452 0.00573 -0.00063 0.00051 -0.00164
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00001 -0.00027 0.00035 0.00000 -0.00003
62 4PZ -0.00002 -0.00017 0.00023 0.00001 -0.00003
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00285 -0.00041 0.00264 0.00002 -0.00056
65 5PZ -0.00073 -0.00320 -0.00075 -0.00041 0.00067
66 6D 0 0.00010 -0.00030 0.00027 0.00007 0.00018
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00062 -0.00007 0.00012 -0.00008 -0.00005
69 6D+2 0.00020 0.00036 -0.00068 -0.00008 -0.00021
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.99734 0.00000 -0.00030 0.00001 0.00000
72 2S 0.01739 0.00000 0.00101 -0.00001 0.00000
73 3S -0.01040 0.00000 -0.00511 -0.00008 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00025 0.00000 0.00000 0.00002
76 4PZ -0.00217 0.00000 -0.00006 0.00001 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.00245 0.00000 0.00000 -0.00009
79 5PZ 0.00325 0.00000 0.00220 0.00018 0.00000
80 6D 0 0.00001 0.00000 -0.00010 -0.00002 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00016 0.00000 0.00000 -0.00004
83 6D+2 -0.00035 0.00000 0.00054 -0.00001 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00008 0.00000 -0.00006 -0.00054 0.00000
86 2S 0.00055 0.00000 0.00080 0.00086 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.00005 0.00000 0.00000 -0.00003
89 3PZ -0.00010 0.00000 -0.00012 -0.00058 0.00000
90 8 H 1S -0.00009 0.00004 -0.00005 0.00015 -0.00036
91 2S -0.00078 0.00020 -0.00071 0.00036 0.00051
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00012 -0.00012 -0.00016 -0.00012 0.00034
94 3PZ -0.00002 -0.00002 0.00009 0.00007 -0.00020
95 9 H 1S -0.00009 -0.00004 -0.00005 0.00015 0.00036
96 2S -0.00078 -0.00020 -0.00071 0.00036 -0.00051
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00012 -0.00012 0.00016 0.00012 0.00034
99 3PZ -0.00002 0.00002 0.00009 0.00007 0.00020
100 10 H 1S -0.00013 -0.00035 -0.00014 -0.00005 0.00012
101 2S 0.00063 0.00028 0.00154 0.00014 0.00023
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00023 0.00036 0.00039 0.00003 -0.00008
104 3PZ -0.00005 0.00002 0.00018 0.00001 -0.00007
105 11 H 1S -0.00013 0.00035 -0.00014 -0.00005 -0.00012
106 2S 0.00063 -0.00028 0.00154 0.00014 -0.00023
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY -0.00023 0.00036 -0.00039 -0.00003 -0.00008
109 3PZ -0.00005 -0.00002 0.00018 0.00001 0.00007
6 7 8 9 10
(A1)--O (A1)--O (A1)--O (B2)--O (A1)--O
Eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743
1 1 C 1S -0.04845 -0.03715 -0.14110 0.00000 -0.11024
2 2S -0.00140 0.07955 0.27783 0.00000 0.22489
3 3S 0.00489 -0.01271 0.16525 0.00000 0.18839
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.11303 0.00000
6 4PZ -0.00005 0.03679 0.06821 0.00000 -0.06278
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.03615 0.00000
9 5PZ 0.00235 -0.02248 0.02424 0.00000 0.01596
10 6D 0 -0.00032 0.00013 -0.00168 0.00000 -0.00154
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.01889 0.00000
13 6D+2 0.00043 -0.00376 -0.01570 0.00000 -0.00697
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.70424 -0.04690 -0.10123 -0.10483 0.04409
16 2S 0.01306 0.09115 0.19749 0.20482 -0.08807
17 3S -0.00835 0.08333 0.12719 0.11515 -0.09633
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00001 -0.03104 -0.07598 0.00228 -0.10896
20 4PZ -0.00004 0.03635 -0.03223 0.06543 -0.16204
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00174 -0.03231 -0.02312 -0.00829 -0.01782
23 5PZ -0.00127 0.01530 -0.00642 0.01936 -0.06192
24 6D 0 0.00010 0.00783 -0.00117 0.01494 -0.01353
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00010 -0.00152 0.01364 0.00161 0.00705
27 6D+2 -0.00050 -0.00249 -0.01120 -0.00054 -0.00560
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.70424 -0.04690 -0.10123 0.10483 0.04409
30 2S 0.01306 0.09115 0.19749 -0.20482 -0.08807
31 3S -0.00835 0.08333 0.12719 -0.11515 -0.09633
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00001 0.03104 0.07598 0.00228 0.10896
34 4PZ -0.00004 0.03635 -0.03223 -0.06543 -0.16204
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00174 0.03231 0.02312 -0.00829 0.01782
37 5PZ -0.00127 0.01530 -0.00642 -0.01936 -0.06192
38 6D 0 0.00010 0.00783 -0.00117 -0.01494 -0.01353
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00010 0.00152 -0.01364 0.00161 -0.00705
41 6D+2 -0.00050 -0.00249 -0.01120 0.00054 -0.00560
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.01297 -0.09443 0.00456 -0.11211 0.06726
44 2S -0.00049 0.18842 -0.00626 0.22576 -0.14137
45 3S 0.00329 0.05387 -0.00746 0.14294 -0.08550
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00004 -0.10229 0.05502 0.00063 -0.12094
48 4PZ 0.00007 0.02099 -0.10389 -0.05302 0.12647
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00087 0.00613 0.01918 -0.01008 -0.03099
51 5PZ -0.00154 0.00353 -0.01315 -0.04058 0.02451
52 6D 0 -0.00014 -0.00278 0.01342 0.01463 -0.01285
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00004 -0.01561 0.01295 -0.00596 -0.00601
55 6D+2 0.00011 -0.01438 0.00911 -0.00253 -0.00511
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.01297 -0.09443 0.00456 0.11211 0.06726
58 2S -0.00049 0.18842 -0.00626 -0.22576 -0.14137
59 3S 0.00329 0.05387 -0.00746 -0.14294 -0.08550
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00004 0.10229 -0.05502 0.00063 0.12094
62 4PZ 0.00007 0.02099 -0.10389 0.05302 0.12647
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00087 -0.00613 -0.01918 -0.01008 0.03099
65 5PZ -0.00154 0.00353 -0.01315 0.04058 0.02451
66 6D 0 -0.00014 -0.00278 0.01342 -0.01463 -0.01285
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00004 0.01561 -0.01295 -0.00596 0.00601
69 6D+2 0.00011 -0.01438 0.00911 0.00253 -0.00511
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00003 -0.15583 0.08673 0.00000 -0.06966
72 2S 0.00016 0.31309 -0.18123 0.00000 0.15401
73 3S -0.00132 0.30640 -0.16052 0.00000 0.15588
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.13779 0.00000
76 4PZ -0.00002 -0.10551 0.02282 0.00000 0.00875
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.06329 0.00000
79 5PZ 0.00067 -0.04775 0.00497 0.00000 0.01399
80 6D 0 0.00005 0.00350 0.00205 0.00000 -0.00257
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 -0.01837 0.00000
83 6D+2 -0.00004 -0.01317 0.00625 0.00000 -0.00203
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00028 0.01464 0.09654 0.00000 0.17117
86 2S 0.00062 -0.00815 0.00833 0.00000 0.03527
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00307 0.00000
89 3PZ 0.00023 0.00358 0.01540 0.00000 0.01996
90 8 H 1S -0.00044 0.01971 0.06693 0.08735 -0.06455
91 2S 0.00039 0.00807 0.00464 0.00982 -0.01463
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00036 -0.00216 -0.01081 -0.01068 0.00523
94 3PZ -0.00020 0.00242 0.00310 0.00769 -0.00658
95 9 H 1S -0.00044 0.01971 0.06693 -0.08735 -0.06455
96 2S 0.00039 0.00807 0.00464 -0.00982 -0.01463
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00036 0.00216 0.01081 -0.01068 -0.00523
99 3PZ -0.00020 0.00242 0.00310 -0.00769 -0.00658
100 10 H 1S 0.00008 0.04250 -0.00905 0.09459 -0.09962
101 2S 0.00042 -0.00370 -0.00496 0.01654 -0.01177
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.00007 -0.00905 0.00301 -0.01061 0.00795
104 3PZ -0.00002 -0.00246 -0.00220 -0.00847 0.00959
105 11 H 1S 0.00008 0.04250 -0.00905 -0.09459 -0.09962
106 2S 0.00042 -0.00370 -0.00496 -0.01654 -0.01177
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00007 0.00905 -0.00301 -0.01061 -0.00795
109 3PZ -0.00002 -0.00246 -0.00220 0.00847 0.00959
11 12 13 14 15
(B2)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580
1 1 C 1S 0.00000 0.02294 0.00000 0.05358 0.00000
2 2S 0.00000 -0.04018 0.00000 -0.11283 0.00000
3 3S 0.00000 -0.07568 0.00000 -0.12983 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.19535 0.00000 0.26960 0.00000 -0.08733
6 4PZ 0.00000 0.22973 0.00000 0.00273 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.06932 0.00000 0.08076 0.00000 0.00155
9 5PZ 0.00000 0.06152 0.00000 -0.02018 0.00000
10 6D 0 0.00000 0.00270 0.00000 -0.02024 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.01642 0.00000 0.00972 0.00000 -0.02076
13 6D+2 0.00000 0.00030 0.00000 -0.01225 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.08863 -0.00489 -0.00800 -0.05071 0.01600
16 2S -0.17789 0.01496 0.01664 0.10126 -0.03827
17 3S -0.16268 0.02129 0.00668 0.12148 -0.05342
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00070 -0.14793 -0.10599 0.19236 0.20201
20 4PZ 0.08844 0.09232 -0.24398 -0.09715 -0.16390
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.01532 -0.06155 -0.04277 0.05368 0.08848
23 5PZ -0.00339 0.04210 -0.09484 -0.03413 -0.04905
24 6D 0 0.00046 -0.00276 -0.00935 -0.00871 -0.01123
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00671 -0.00580 0.00393 -0.02065 -0.00036
27 6D+2 0.00507 -0.00355 -0.00508 -0.00285 -0.00595
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.08863 -0.00489 0.00800 -0.05071 -0.01600
30 2S 0.17789 0.01496 -0.01664 0.10126 0.03827
31 3S 0.16268 0.02129 -0.00668 0.12148 0.05342
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00070 0.14793 -0.10599 -0.19236 0.20201
34 4PZ -0.08844 0.09232 0.24398 -0.09715 0.16390
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.01532 0.06155 -0.04277 -0.05368 0.08848
37 5PZ 0.00339 0.04210 0.09484 -0.03413 0.04905
38 6D 0 -0.00046 -0.00276 0.00935 -0.00871 0.01123
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54 6D-1 -0.01064 0.00427 -0.01231 -0.02476 0.00407
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58 2S -0.16251 -0.03574 0.02534 -0.10744 0.04236
59 3S -0.14190 -0.06970 0.01955 -0.09543 0.04478
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62 4PZ -0.14475 -0.13517 -0.21986 -0.03125 -0.17853
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89 3PZ 0.00000 -0.01736 0.00000 -0.00584 0.00000
90 8 H 1S -0.13031 -0.11909 0.02893 0.24925 0.19735
91 2S -0.02798 -0.02244 0.00918 0.08434 0.07048
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.01466 0.00904 -0.00412 -0.01635 -0.01267
94 3PZ -0.00547 -0.00496 -0.00294 0.00959 0.00366
95 9 H 1S 0.13031 -0.11909 -0.02893 0.24925 -0.19735
96 2S 0.02798 -0.02244 -0.00918 0.08434 -0.07048
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.01466 -0.00904 -0.00412 0.01635 -0.01267
99 3PZ 0.00547 -0.00496 0.00294 0.00959 -0.00366
100 10 H 1S 0.12063 -0.17421 -0.04177 -0.17261 0.19011
101 2S 0.02994 -0.04366 -0.00861 -0.05095 0.06247
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.01240 0.01347 0.00092 0.00954 -0.01171
104 3PZ -0.00552 0.00885 0.00610 0.00946 -0.00515
105 11 H 1S -0.12063 -0.17421 0.04177 -0.17261 -0.19011
106 2S -0.02994 -0.04366 0.00861 -0.05095 -0.06247
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY -0.01240 -0.01347 0.00092 -0.00954 -0.01171
109 3PZ 0.00552 0.00885 -0.00610 0.00946 0.00515
16 17 18 19 20
(A1)--O (B1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059
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2 2S 0.02308 0.00000 0.00000 -0.01293 0.00000
3 3S 0.03373 0.00000 0.00000 0.07444 0.00000
4 4PX 0.00000 0.17409 0.00000 0.00000 0.32866
5 4PY 0.00000 0.00000 0.28255 0.00000 0.00000
6 4PZ 0.35940 0.00000 0.00000 -0.07788 0.00000
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9 5PZ 0.14112 0.00000 0.00000 -0.03018 0.00000
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30 2S 0.04207 0.00000 -0.00265 0.04055 0.00000
31 3S 0.05406 0.00000 0.01777 0.06305 0.00000
32 4PX 0.00000 0.18627 0.00000 0.00000 0.19878
33 4PY 0.09524 0.00000 -0.23919 0.00891 0.00000
34 4PZ -0.14746 0.00000 0.05158 0.18385 0.00000
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44 2S -0.05815 0.00000 -0.00208 -0.04689 0.00000
45 3S -0.05488 0.00000 0.00957 -0.01925 0.00000
46 4PX 0.00000 0.22916 0.00000 0.00000 -0.11019
47 4PY 0.10197 0.00000 0.21406 0.06063 0.00000
48 4PZ 0.13643 0.00000 0.02794 -0.19257 0.00000
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50 5PY 0.02338 0.00000 0.08955 -0.06279 0.00000
51 5PZ 0.07138 0.00000 0.00632 -0.02571 0.00000
52 6D 0 0.00673 0.00000 -0.00566 0.03035 0.00000
53 6D+1 0.00000 -0.00373 0.00000 0.00000 -0.02362
54 6D-1 0.00193 0.00000 0.03516 -0.01555 0.00000
55 6D+2 0.00633 0.00000 -0.00055 0.01950 0.00000
56 6D-2 0.00000 -0.02114 0.00000 0.00000 0.02238
57 5 C 1S 0.02518 0.00000 0.00280 0.01851 0.00000
58 2S -0.05815 0.00000 0.00208 -0.04689 0.00000
59 3S -0.05488 0.00000 -0.00957 -0.01925 0.00000
60 4PX 0.00000 0.22916 0.00000 0.00000 -0.11019
61 4PY -0.10197 0.00000 0.21406 -0.06063 0.00000
62 4PZ 0.13643 0.00000 -0.02794 -0.19257 0.00000
63 5PX 0.00000 0.13321 0.00000 0.00000 -0.09975
64 5PY -0.02338 0.00000 0.08955 0.06279 0.00000
65 5PZ 0.07138 0.00000 -0.00632 -0.02571 0.00000
66 6D 0 0.00673 0.00000 0.00566 0.03035 0.00000
67 6D+1 0.00000 -0.00373 0.00000 0.00000 -0.02362
68 6D-1 -0.00193 0.00000 0.03516 0.01555 0.00000
69 6D+2 0.00633 0.00000 0.00055 0.01950 0.00000
70 6D-2 0.00000 0.02114 0.00000 0.00000 -0.02238
71 6 N 1S -0.03105 0.00000 0.00000 -0.06124 0.00000
72 2S 0.07525 0.00000 0.00000 0.14697 0.00000
73 3S 0.09592 0.00000 0.00000 0.17567 0.00000
74 4PX 0.00000 0.28533 0.00000 0.00000 -0.31920
75 4PY 0.00000 0.00000 -0.21123 0.00000 0.00000
76 4PZ 0.23213 0.00000 0.00000 0.47398 0.00000
77 5PX 0.00000 0.19011 0.00000 0.00000 -0.25333
78 5PY 0.00000 0.00000 -0.09748 0.00000 0.00000
79 5PZ 0.15130 0.00000 0.00000 0.39855 0.00000
80 6D 0 -0.01657 0.00000 0.00000 -0.01193 0.00000
81 6D+1 0.00000 -0.02308 0.00000 0.00000 0.01900
82 6D-1 0.00000 0.00000 0.01855 0.00000 0.00000
83 6D+2 -0.00174 0.00000 0.00000 0.01285 0.00000
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85 7 H 1S -0.31411 0.00000 0.00000 0.08731 0.00000
86 2S -0.12662 0.00000 0.00000 0.05939 0.00000
87 3PX 0.00000 0.00594 0.00000 0.00000 0.01215
88 3PY 0.00000 0.00000 0.00882 0.00000 0.00000
89 3PZ -0.01840 0.00000 0.00000 0.00304 0.00000
90 8 H 1S 0.01981 0.00000 -0.18823 -0.07944 0.00000
91 2S 0.01056 0.00000 -0.09231 -0.06391 0.00000
92 3PX 0.00000 0.00619 0.00000 0.00000 0.00733
93 3PY -0.00358 0.00000 0.00622 0.00416 0.00000
94 3PZ -0.00580 0.00000 -0.00859 0.00250 0.00000
95 9 H 1S 0.01981 0.00000 0.18823 -0.07944 0.00000
96 2S 0.01056 0.00000 0.09231 -0.06391 0.00000
97 3PX 0.00000 0.00619 0.00000 0.00000 0.00733
98 3PY 0.00358 0.00000 0.00622 -0.00416 0.00000
99 3PZ -0.00580 0.00000 0.00859 0.00250 0.00000
100 10 H 1S 0.09546 0.00000 0.19557 -0.11678 0.00000
101 2S 0.03831 0.00000 0.08991 -0.04344 0.00000
102 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338
103 3PY -0.00510 0.00000 -0.00706 0.00800 0.00000
104 3PZ -0.00424 0.00000 -0.00813 -0.00439 0.00000
105 11 H 1S 0.09546 0.00000 -0.19557 -0.11678 0.00000
106 2S 0.03831 0.00000 -0.08991 -0.04344 0.00000
107 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338
108 3PY 0.00510 0.00000 -0.00706 -0.00800 0.00000
109 3PZ -0.00424 0.00000 0.00813 -0.00439 0.00000
21 22 23 24 25
(A2)--O (B1)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- -0.34533 0.11721 0.13162 0.18316 0.21462
1 1 C 1S 0.00000 0.00000 0.00000 0.04556 0.00000
2 2S 0.00000 0.00000 0.00000 -0.03696 0.00000
3 3S 0.00000 0.00000 0.00000 -0.94266 0.00000
4 4PX 0.00000 0.33369 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00246
6 4PZ 0.00000 0.00000 0.00000 0.14611 0.00000
7 5PX 0.00000 0.62039 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.21262
9 5PZ 0.00000 0.00000 0.00000 0.44940 0.00000
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11 6D+1 0.00000 -0.01119 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234
13 6D+2 0.00000 0.00000 0.00000 0.01058 0.00000
14 6D-2 0.03181 0.00000 -0.03953 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.03659 0.03556
16 2S 0.00000 0.00000 0.00000 -0.03407 -0.02584
17 3S 0.00000 0.00000 0.00000 -0.63167 -0.99327
18 4PX 0.28636 -0.14768 -0.26477 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 -0.10201 -0.13141
20 4PZ 0.00000 0.00000 0.00000 0.06698 0.06344
21 5PX 0.23545 -0.30136 -0.49946 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 -0.39139 -0.57221
23 5PZ 0.00000 0.00000 0.00000 0.19507 0.38908
24 6D 0 0.00000 0.00000 0.00000 -0.00468 0.00235
25 6D+1 0.01899 -0.03068 0.02351 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00412 0.00623
27 6D+2 0.00000 0.00000 0.00000 0.00266 0.01042
28 6D-2 -0.00312 -0.02110 0.00133 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.03659 -0.03556
30 2S 0.00000 0.00000 0.00000 -0.03407 0.02584
31 3S 0.00000 0.00000 0.00000 -0.63167 0.99327
32 4PX -0.28636 -0.14768 0.26477 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 0.10201 -0.13141
34 4PZ 0.00000 0.00000 0.00000 0.06698 -0.06344
35 5PX -0.23545 -0.30136 0.49946 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.39139 -0.57221
37 5PZ 0.00000 0.00000 0.00000 0.19507 -0.38908
38 6D 0 0.00000 0.00000 0.00000 -0.00468 -0.00235
39 6D+1 -0.01899 -0.03068 -0.02351 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00412 0.00623
41 6D+2 0.00000 0.00000 0.00000 0.00266 -0.01042
42 6D-2 -0.00312 0.02110 0.00133 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.02980 0.02079
44 2S 0.00000 0.00000 0.00000 -0.03086 -0.01310
45 3S 0.00000 0.00000 0.00000 -0.48846 -0.71765
46 4PX 0.27816 -0.17501 0.29192 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 -0.05628 -0.11465
48 4PZ 0.00000 0.00000 0.00000 -0.03423 -0.06642
49 5PX 0.21337 -0.23287 0.51332 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 -0.11036 -0.36522
51 5PZ 0.00000 0.00000 0.00000 -0.07958 -0.35063
52 6D 0 0.00000 0.00000 0.00000 -0.00407 -0.00145
53 6D+1 -0.01866 0.02694 0.02271 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00701 -0.00222
55 6D+2 0.00000 0.00000 0.00000 0.00519 0.00876
56 6D-2 -0.00255 -0.02505 -0.00374 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 0.00000 0.02980 -0.02079
58 2S 0.00000 0.00000 0.00000 -0.03086 0.01310
59 3S 0.00000 0.00000 0.00000 -0.48846 0.71765
60 4PX -0.27816 -0.17501 -0.29192 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.05628 -0.11465
62 4PZ 0.00000 0.00000 0.00000 -0.03423 0.06642
63 5PX -0.21337 -0.23287 -0.51332 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.11036 -0.36522
65 5PZ 0.00000 0.00000 0.00000 -0.07958 0.35063
66 6D 0 0.00000 0.00000 0.00000 -0.00407 0.00145
67 6D+1 0.01866 0.02694 -0.02271 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.00701 -0.00222
69 6D+2 0.00000 0.00000 0.00000 0.00519 -0.00876
70 6D-2 -0.00255 0.02505 -0.00374 0.00000 0.00000
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72 2S 0.00000 0.00000 0.00000 -0.01938 0.00000
73 3S 0.00000 0.00000 0.00000 0.03713 0.00000
74 4PX 0.00000 0.31035 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.01252
76 4PZ 0.00000 0.00000 0.00000 0.03870 0.00000
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78 5PY 0.00000 0.00000 0.00000 0.00000 0.11017
79 5PZ 0.00000 0.00000 0.00000 0.07115 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00439 0.00000
81 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000
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84 6D-2 0.02195 0.00000 0.03030 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.03366 0.00000
86 2S 0.00000 0.00000 0.00000 1.17045 0.00000
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88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00188
89 3PZ 0.00000 0.00000 0.00000 0.01468 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.02680 0.00487
91 2S 0.00000 0.00000 0.00000 0.97324 1.31424
92 3PX 0.01072 -0.00688 -0.01450 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 -0.00920 -0.01871
94 3PZ 0.00000 0.00000 0.00000 0.00585 0.00807
95 9 H 1S 0.00000 0.00000 0.00000 0.02680 -0.00487
96 2S 0.00000 0.00000 0.00000 0.97324 -1.31424
97 3PX -0.01072 -0.00688 0.01450 0.00000 0.00000
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99 3PZ 0.00000 0.00000 0.00000 0.00585 -0.00807
100 10 H 1S 0.00000 0.00000 0.00000 0.01584 0.00544
101 2S 0.00000 0.00000 0.00000 0.53022 0.98725
102 3PX 0.00984 -0.01080 0.01498 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 -0.00513 -0.01400
104 3PZ 0.00000 0.00000 0.00000 -0.00291 -0.00728
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106 2S 0.00000 0.00000 0.00000 0.53022 -0.98725
107 3PX -0.00984 -0.01080 -0.01498 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00513 -0.01400
109 3PZ 0.00000 0.00000 0.00000 -0.00291 0.00728
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.22924 0.25352 0.26092 0.34171 0.38308
1 1 C 1S 0.04743 0.00000 -0.04651 0.00000 -0.06330
2 2S -0.05281 0.00000 0.12524 0.00000 0.06148
3 3S -1.16659 0.00000 -0.42944 0.00000 1.93293
4 4PX 0.00000 0.00000 0.00000 -0.22263 0.00000
5 4PY 0.00000 -0.03551 0.00000 0.00000 0.00000
6 4PZ 0.14115 0.00000 -0.06083 0.00000 0.15086
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8 5PY 0.00000 -0.13056 0.00000 0.00000 0.00000
9 5PZ 0.98170 0.00000 -1.58196 0.00000 1.45880
10 6D 0 -0.01927 0.00000 0.00468 0.00000 0.00009
11 6D+1 0.00000 0.00000 0.00000 0.01531 0.00000
12 6D-1 0.00000 0.01385 0.00000 0.00000 0.00000
13 6D+2 -0.00313 0.00000 0.02076 0.00000 -0.03011
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00900 -0.04375 0.03831 0.00000 0.01893
16 2S 0.01608 0.06581 -0.10987 0.00000 0.04436
17 3S -0.02739 0.69373 0.30053 0.00000 -1.39731
18 4PX 0.00000 0.00000 0.00000 0.24100 0.00000
19 4PY -0.01190 0.05952 -0.06491 0.00000 0.03734
20 4PZ -0.02305 -0.02104 0.05162 0.00000 0.01882
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22 5PY -0.03984 0.81289 -1.35015 0.00000 0.82599
23 5PZ -0.30583 -0.23021 0.76824 0.00000 0.17894
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26 6D-1 -0.00143 -0.00860 0.01731 0.00000 0.01540
27 6D+2 0.00193 -0.00717 -0.01391 0.00000 0.00310
28 6D-2 0.00000 0.00000 0.00000 0.01502 0.00000
29 3 C 1S -0.00900 0.04375 0.03831 0.00000 0.01893
30 2S 0.01608 -0.06581 -0.10987 0.00000 0.04436
31 3S -0.02739 -0.69373 0.30053 0.00000 -1.39731
32 4PX 0.00000 0.00000 0.00000 0.24100 0.00000
33 4PY 0.01190 0.05952 0.06491 0.00000 -0.03734
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36 5PY 0.03984 0.81289 1.35015 0.00000 -0.82599
37 5PZ -0.30583 0.23021 0.76824 0.00000 0.17894
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39 6D+1 0.00000 0.00000 0.00000 -0.01009 0.00000
40 6D-1 0.00143 -0.00860 -0.01731 0.00000 -0.01540
41 6D+2 0.00193 0.00717 -0.01391 0.00000 0.00310
42 6D-2 0.00000 0.00000 0.00000 -0.01502 0.00000
43 4 C 1S -0.04720 0.04671 -0.02960 0.00000 0.03991
44 2S 0.04506 -0.07816 0.05587 0.00000 -0.02968
45 3S 1.02737 -0.70703 -0.25924 0.00000 -0.71033
46 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000
47 4PY 0.08702 -0.10430 0.06532 0.00000 0.08526
48 4PZ 0.09046 -0.02797 0.02509 0.00000 -0.00233
49 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000
50 5PY 0.53302 -0.98598 0.77524 0.00000 0.84928
51 5PZ 0.30571 -0.32486 0.49202 0.00000 -0.69118
52 6D 0 0.00651 0.01127 -0.01116 0.00000 0.00828
53 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000
54 6D-1 0.01369 -0.01498 0.00933 0.00000 -0.00237
55 6D+2 -0.00416 0.00426 0.00827 0.00000 -0.00241
56 6D-2 0.00000 0.00000 0.00000 -0.01863 0.00000
57 5 C 1S -0.04720 -0.04671 -0.02960 0.00000 0.03991
58 2S 0.04506 0.07816 0.05587 0.00000 -0.02968
59 3S 1.02737 0.70703 -0.25924 0.00000 -0.71033
60 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000
61 4PY -0.08702 -0.10430 -0.06532 0.00000 -0.08526
62 4PZ 0.09046 0.02797 0.02509 0.00000 -0.00233
63 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000
64 5PY -0.53302 -0.98598 -0.77524 0.00000 -0.84928
65 5PZ 0.30571 0.32486 0.49202 0.00000 -0.69118
66 6D 0 0.00651 -0.01127 -0.01116 0.00000 0.00828
67 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000
68 6D-1 -0.01369 -0.01498 -0.00933 0.00000 0.00237
69 6D+2 -0.00416 -0.00426 0.00827 0.00000 -0.00241
70 6D-2 0.00000 0.00000 0.00000 0.01863 0.00000
71 6 N 1S 0.00949 0.00000 -0.01203 0.00000 -0.11480
72 2S -0.03035 0.00000 -0.05269 0.00000 0.09968
73 3S 0.02868 0.00000 0.68887 0.00000 2.24451
74 4PX 0.00000 0.00000 0.00000 0.28289 0.00000
75 4PY 0.00000 0.04436 0.00000 0.00000 0.00000
76 4PZ 0.03211 0.00000 0.04332 0.00000 -0.09490
77 5PX 0.00000 0.00000 0.00000 0.56952 0.00000
78 5PY 0.00000 -0.02835 0.00000 0.00000 0.00000
79 5PZ -0.07495 0.00000 -0.24537 0.00000 -0.58017
80 6D 0 -0.00822 0.00000 -0.00324 0.00000 0.00372
81 6D+1 0.00000 0.00000 0.00000 -0.00145 0.00000
82 6D-1 0.00000 0.00826 0.00000 0.00000 0.00000
83 6D+2 -0.00856 0.00000 -0.01127 0.00000 -0.02288
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00750 0.00000 -0.03332 0.00000 -0.00818
86 2S 1.65138 0.00000 -1.65093 0.00000 0.92177
87 3PX 0.00000 0.00000 0.00000 -0.01933 0.00000
88 3PY 0.00000 -0.00915 0.00000 0.00000 0.00000
89 3PZ 0.02455 0.00000 -0.00561 0.00000 0.00039
90 8 H 1S -0.00164 -0.00023 0.02691 0.00000 -0.05017
91 2S -0.13071 -1.24011 1.68567 0.00000 -0.30017
92 3PX 0.00000 0.00000 0.00000 0.02204 0.00000
93 3PY -0.00128 0.01436 -0.00666 0.00000 0.00068
94 3PZ -0.00192 -0.00499 0.00650 0.00000 0.02107
95 9 H 1S -0.00164 0.00023 0.02691 0.00000 -0.05017
96 2S -0.13071 1.24011 1.68567 0.00000 -0.30017
97 3PX 0.00000 0.00000 0.00000 0.02204 0.00000
98 3PY 0.00128 0.01436 0.00666 0.00000 -0.00068
99 3PZ -0.00192 0.00499 0.00650 0.00000 0.02107
100 10 H 1S -0.00586 0.01008 -0.02849 0.00000 0.01784
101 2S -1.27169 1.53259 -1.02023 0.00000 -0.07197
102 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000
103 3PY 0.01301 -0.01553 0.00421 0.00000 0.00724
104 3PZ 0.01427 -0.01016 -0.00291 0.00000 -0.01279
105 11 H 1S -0.00586 -0.01008 -0.02849 0.00000 0.01784
106 2S -1.27169 -1.53259 -1.02023 0.00000 -0.07197
107 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000
108 3PY -0.01301 -0.01553 -0.00421 0.00000 -0.00724
109 3PZ 0.01427 0.01016 -0.00291 0.00000 -0.01279
31 32 33 34 35
(B2)--V (A1)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 0.43561 0.46716 0.47308 0.55242 0.57645
1 1 C 1S 0.00000 -0.06346 0.00000 0.00000 -0.07803
2 2S 0.00000 0.02242 0.00000 0.00000 -0.11479
3 3S 0.00000 3.46490 0.00000 0.00000 4.22088
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.08992 0.00000 -0.24860 -0.01687 0.00000
6 4PZ 0.00000 0.12225 0.00000 0.00000 -0.02735
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -2.05135 0.00000 -0.84579 3.50370 0.00000
9 5PZ 0.00000 1.18989 0.00000 0.00000 2.66859
10 6D 0 0.00000 0.06839 0.00000 0.00000 -0.10442
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02229 0.00000 -0.01428 -0.00415 0.00000
13 6D+2 0.00000 -0.00844 0.00000 0.00000 -0.02507
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.07414 0.01277 0.02215 -0.00026 0.08272
16 2S 0.05183 -0.03005 -0.02236 -0.03835 -0.16629
17 3S 3.01947 -0.01766 -0.21050 -0.16984 -3.72460
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.16930 0.06617 0.02202 0.13428 0.04317
20 4PZ 0.01686 0.09003 0.00488 0.19747 -0.15355
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -1.21696 1.49641 0.01419 1.38555 2.45510
23 5PZ 0.65999 1.59422 -1.59205 2.61925 -1.09228
24 6D 0 0.00318 -0.02944 -0.00604 0.02555 -0.01751
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00807 -0.03600 -0.04828 0.01091 0.03779
27 6D+2 -0.02842 -0.02137 0.00208 0.03821 0.10556
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.07414 0.01277 -0.02215 0.00026 0.08272
30 2S -0.05183 -0.03005 0.02236 0.03835 -0.16629
31 3S -3.01947 -0.01766 0.21050 0.16984 -3.72460
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.16930 -0.06617 0.02202 0.13428 -0.04317
34 4PZ -0.01686 0.09003 -0.00488 -0.19747 -0.15355
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.21696 -1.49641 0.01419 1.38555 -2.45510
37 5PZ -0.65999 1.59422 1.59205 -2.61925 -1.09228
38 6D 0 -0.00318 -0.02944 0.00604 -0.02555 -0.01751
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00807 0.03600 -0.04828 0.01091 -0.03779
41 6D+2 0.02842 -0.02137 -0.00208 -0.03821 0.10556
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.03825 0.01286 -0.06637 0.02093 -0.05930
44 2S -0.02426 -0.04920 0.06225 -0.10957 -0.20130
45 3S -0.95707 -0.75617 2.56165 -0.72237 2.89535
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.01980 -0.03267 -0.09433 0.15728 0.08068
48 4PZ 0.09923 0.20121 -0.11610 -0.07392 -0.01780
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.23069 -0.78197 -1.23110 -1.50916 -1.33762
51 5PZ 1.67826 1.30626 -0.13790 2.64332 -1.28140
52 6D 0 -0.00858 -0.01305 0.01615 0.01275 -0.04807
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.02156 0.00083 0.01813 -0.08406 -0.08686
55 6D+2 -0.00067 -0.00287 -0.02041 -0.00651 0.03225
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.03825 0.01286 0.06637 -0.02093 -0.05930
58 2S 0.02426 -0.04920 -0.06225 0.10957 -0.20130
59 3S 0.95707 -0.75617 -2.56165 0.72237 2.89535
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.01980 0.03267 -0.09433 0.15728 -0.08068
62 4PZ -0.09923 0.20121 0.11610 0.07392 -0.01780
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.23069 0.78197 -1.23110 -1.50916 1.33762
65 5PZ -1.67826 1.30626 0.13790 -2.64332 -1.28140
66 6D 0 0.00858 -0.01305 -0.01615 -0.01275 -0.04807
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.02156 -0.00083 0.01813 -0.08406 0.08686
69 6D+2 0.00067 -0.00287 0.02041 0.00651 0.03225
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.06343 0.00000 0.00000 0.05974
72 2S 0.00000 -0.04063 0.00000 0.00000 0.01530
73 3S 0.00000 -1.61743 0.00000 0.00000 -2.06125
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.07081 0.00000 -0.26076 -0.04307 0.00000
76 4PZ 0.00000 -0.04584 0.00000 0.00000 -0.01515
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.45541 0.00000 -1.29658 -1.42853 0.00000
79 5PZ 0.00000 0.06908 0.00000 0.00000 0.99749
80 6D 0 0.00000 -0.01020 0.00000 0.00000 -0.01986
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.02434 0.00000 0.01402 0.09544 0.00000
83 6D+2 0.00000 -0.00007 0.00000 0.00000 0.06520
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.23625 0.00000 0.00000 -0.29647
86 2S 0.00000 0.40830 0.00000 0.00000 1.13310
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.02821 0.00000 0.01704 0.00280 0.00000
89 3PZ 0.00000 -0.03973 0.00000 0.00000 0.05412
90 8 H 1S 0.09295 0.16394 0.11286 -0.13200 -0.16843
91 2S 0.75883 -0.34722 -0.42477 0.15094 -0.89185
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.01534 0.02706 0.00521 -0.03396 -0.03435
94 3PZ -0.00182 0.00052 -0.03249 -0.01718 0.01536
95 9 H 1S -0.09295 0.16394 -0.11286 0.13200 -0.16843
96 2S -0.75883 -0.34722 0.42477 -0.15094 -0.89185
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.01534 -0.02706 0.00521 -0.03396 0.03435
99 3PZ 0.00182 0.00052 0.03249 0.01718 0.01536
100 10 H 1S 0.06716 -0.03297 0.09085 -0.17325 -0.24629
101 2S -0.70429 -0.23808 0.36482 -0.16457 0.58690
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00556 -0.00267 0.01094 -0.01407 -0.02198
104 3PZ 0.01187 0.00171 0.01765 -0.02371 -0.04435
105 11 H 1S -0.06716 -0.03297 -0.09085 0.17325 -0.24629
106 2S 0.70429 -0.23808 -0.36482 0.16457 0.58690
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00556 0.00267 0.01094 -0.01407 0.02198
109 3PZ -0.01187 0.00171 -0.01765 0.02371 -0.04435
36 37 38 39 40
(A1)--V (B1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.63740 0.66677 0.68756 0.71819 0.72450
1 1 C 1S 0.01794 0.00000 0.00000 0.00000 0.00158
2 2S -0.02929 0.00000 0.00000 0.00000 0.59587
3 3S -1.65375 0.00000 0.00000 0.00000 0.15865
4 4PX 0.00000 0.46377 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.33560 0.00000 0.00000
6 4PZ -0.03124 0.00000 0.00000 0.00000 0.27594
7 5PX 0.00000 -0.35295 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.87648 0.00000 0.00000
9 5PZ -1.51953 0.00000 0.00000 0.00000 0.02069
10 6D 0 -0.13799 0.00000 0.00000 0.00000 0.03290
11 6D+1 0.00000 0.06105 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00129 0.00000 0.00000
13 6D+2 0.02992 0.00000 0.00000 0.00000 -0.13716
14 6D-2 0.00000 0.00000 0.00000 -0.09034 0.00000
15 2 C 1S -0.07697 0.00000 0.04130 0.00000 0.03277
16 2S 0.03341 0.00000 -0.19650 0.00000 0.36880
17 3S 2.79136 0.00000 -0.15295 0.00000 -0.49632
18 4PX 0.00000 0.41129 0.00000 -0.48596 0.00000
19 4PY 0.05797 0.00000 -0.08001 0.00000 -0.24262
20 4PZ 0.08329 0.00000 -0.33954 0.00000 -0.07459
21 5PX 0.00000 -0.28838 0.00000 0.52501 0.00000
22 5PY -1.17816 0.00000 1.11934 0.00000 0.62784
23 5PZ 1.46145 0.00000 1.24788 0.00000 0.03309
24 6D 0 0.02081 0.00000 0.03988 0.00000 0.09970
25 6D+1 0.00000 0.03195 0.00000 -0.07592 0.00000
26 6D-1 0.09556 0.00000 0.01735 0.00000 0.00898
27 6D+2 0.09094 0.00000 -0.01311 0.00000 -0.09617
28 6D-2 0.00000 -0.05747 0.00000 0.05201 0.00000
29 3 C 1S -0.07697 0.00000 -0.04130 0.00000 0.03277
30 2S 0.03341 0.00000 0.19650 0.00000 0.36880
31 3S 2.79136 0.00000 0.15295 0.00000 -0.49632
32 4PX 0.00000 0.41129 0.00000 0.48596 0.00000
33 4PY -0.05797 0.00000 -0.08001 0.00000 0.24262
34 4PZ 0.08329 0.00000 0.33954 0.00000 -0.07459
35 5PX 0.00000 -0.28838 0.00000 -0.52501 0.00000
36 5PY 1.17816 0.00000 1.11934 0.00000 -0.62784
37 5PZ 1.46145 0.00000 -1.24788 0.00000 0.03309
38 6D 0 0.02081 0.00000 -0.03988 0.00000 0.09970
39 6D+1 0.00000 0.03195 0.00000 0.07592 0.00000
40 6D-1 -0.09556 0.00000 0.01735 0.00000 -0.00898
41 6D+2 0.09094 0.00000 0.01311 0.00000 -0.09617
42 6D-2 0.00000 0.05747 0.00000 0.05201 0.00000
43 4 C 1S 0.02456 0.00000 -0.07130 0.00000 -0.03827
44 2S 0.12669 0.00000 -0.03033 0.00000 0.35039
45 3S -2.25240 0.00000 0.64953 0.00000 -0.07441
46 4PX 0.00000 0.44426 0.00000 -0.46081 0.00000
47 4PY -0.11106 0.00000 -0.06943 0.00000 0.00785
48 4PZ 0.16258 0.00000 0.10351 0.00000 -0.21921
49 5PX 0.00000 -0.39781 0.00000 0.47755 0.00000
50 5PY 0.56418 0.00000 -1.24610 0.00000 -0.33747
51 5PZ 1.59899 0.00000 0.78488 0.00000 0.27852
52 6D 0 0.01698 0.00000 -0.12011 0.00000 -0.00959
53 6D+1 0.00000 -0.04614 0.00000 0.07705 0.00000
54 6D-1 -0.09287 0.00000 -0.01421 0.00000 -0.05764
55 6D+2 0.08512 0.00000 0.07973 0.00000 0.02986
56 6D-2 0.00000 0.00029 0.00000 0.05288 0.00000
57 5 C 1S 0.02456 0.00000 0.07130 0.00000 -0.03827
58 2S 0.12669 0.00000 0.03033 0.00000 0.35039
59 3S -2.25240 0.00000 -0.64953 0.00000 -0.07441
60 4PX 0.00000 0.44426 0.00000 0.46081 0.00000
61 4PY 0.11106 0.00000 -0.06943 0.00000 -0.00785
62 4PZ 0.16258 0.00000 -0.10351 0.00000 -0.21921
63 5PX 0.00000 -0.39781 0.00000 -0.47755 0.00000
64 5PY -0.56418 0.00000 -1.24610 0.00000 0.33747
65 5PZ 1.59899 0.00000 -0.78488 0.00000 0.27852
66 6D 0 0.01698 0.00000 0.12011 0.00000 -0.00959
67 6D+1 0.00000 -0.04614 0.00000 -0.07705 0.00000
68 6D-1 0.09287 0.00000 -0.01421 0.00000 0.05764
69 6D+2 0.08512 0.00000 -0.07973 0.00000 0.02986
70 6D-2 0.00000 -0.00029 0.00000 0.05288 0.00000
71 6 N 1S 0.01037 0.00000 0.00000 0.00000 0.01821
72 2S -0.02468 0.00000 0.00000 0.00000 -0.02837
73 3S 0.26399 0.00000 0.00000 0.00000 -0.52655
74 4PX 0.00000 0.03980 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.28546 0.00000 0.00000
76 4PZ -0.17505 0.00000 0.00000 0.00000 -0.08793
77 5PX 0.00000 0.13358 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -1.21993 0.00000 0.00000
79 5PZ -0.54690 0.00000 0.00000 0.00000 0.00791
80 6D 0 -0.01938 0.00000 0.00000 0.00000 -0.00990
81 6D+1 0.00000 -0.02432 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.01548 0.00000 0.00000
83 6D+2 -0.03704 0.00000 0.00000 0.00000 -0.00196
84 6D-2 0.00000 0.00000 0.00000 -0.03706 0.00000
85 7 H 1S -0.27259 0.00000 0.00000 0.00000 0.03283
86 2S -0.25584 0.00000 0.00000 0.00000 0.19183
87 3PX 0.00000 0.01493 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.02675 0.00000 0.00000
89 3PZ 0.06202 0.00000 0.00000 0.00000 -0.02579
90 8 H 1S -0.39787 0.00000 0.09515 0.00000 0.08111
91 2S 0.97706 0.00000 -0.23796 0.00000 -0.17919
92 3PX 0.00000 0.00897 0.00000 0.00269 0.00000
93 3PY -0.06837 0.00000 0.01940 0.00000 0.02841
94 3PZ 0.05005 0.00000 -0.00773 0.00000 -0.03903
95 9 H 1S -0.39787 0.00000 -0.09515 0.00000 0.08111
96 2S 0.97706 0.00000 0.23796 0.00000 -0.17919
97 3PX 0.00000 0.00897 0.00000 -0.00269 0.00000
98 3PY 0.06837 0.00000 0.01940 0.00000 -0.02841
99 3PZ 0.05005 0.00000 0.00773 0.00000 -0.03903
100 10 H 1S -0.26989 0.00000 -0.31184 0.00000 -0.27197
101 2S -0.18295 0.00000 0.27022 0.00000 0.34687
102 3PX 0.00000 0.02291 0.00000 0.00391 0.00000
103 3PY -0.06645 0.00000 -0.03833 0.00000 -0.03918
104 3PZ -0.01096 0.00000 -0.05135 0.00000 -0.03987
105 11 H 1S -0.26989 0.00000 0.31184 0.00000 -0.27197
106 2S -0.18295 0.00000 -0.27022 0.00000 0.34687
107 3PX 0.00000 0.02291 0.00000 -0.00391 0.00000
108 3PY 0.06645 0.00000 -0.03833 0.00000 0.03918
109 3PZ -0.01096 0.00000 0.05135 0.00000 -0.03987
41 42 43 44 45
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.72704 0.73077 0.73368 0.78997 0.80621
1 1 C 1S 0.00000 -0.10492 0.00000 0.03045 0.00000
2 2S 0.00000 0.15269 0.00000 0.05213 0.00000
3 3S 0.00000 0.69192 0.00000 -0.40254 0.00000
4 4PX 0.00000 0.00000 -0.59976 0.00000 0.00000
5 4PY 0.52007 0.00000 0.00000 0.00000 -0.15727
6 4PZ 0.00000 -0.05902 0.00000 0.05221 0.00000
7 5PX 0.00000 0.00000 0.71918 0.00000 0.00000
8 5PY 0.66609 0.00000 0.00000 0.00000 3.67427
9 5PZ 0.00000 0.98774 0.00000 -0.93533 0.00000
10 6D 0 0.00000 -0.10484 0.00000 -0.01063 0.00000
11 6D+1 0.00000 0.00000 -0.09726 0.00000 0.00000
12 6D-1 -0.03789 0.00000 0.00000 0.00000 0.11868
13 6D+2 0.00000 0.16842 0.00000 -0.05423 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06803 0.04174 0.00000 -0.02621 -0.00365
16 2S 0.17405 -0.06129 0.00000 0.07729 -0.09714
17 3S -0.49857 -0.23064 0.00000 1.55063 -0.94811
18 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000
19 4PY -0.10433 0.21762 0.00000 0.00621 -0.10323
20 4PZ 0.17771 0.37609 0.00000 -0.18468 0.09501
21 5PX 0.00000 0.00000 0.21702 0.00000 0.00000
22 5PY 0.88998 0.33123 0.00000 -0.37492 1.69442
23 5PZ 0.44981 -0.29615 0.00000 1.38068 2.20188
24 6D 0 0.07913 0.02981 0.00000 0.08276 -0.07807
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27 6D+2 -0.16290 -0.06643 0.00000 0.03883 0.03107
28 6D-2 0.00000 0.00000 0.08218 0.00000 0.00000
29 3 C 1S -0.06803 0.04174 0.00000 -0.02621 0.00365
30 2S -0.17405 -0.06129 0.00000 0.07729 0.09714
31 3S 0.49857 -0.23064 0.00000 1.55063 0.94811
32 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000
33 4PY -0.10433 -0.21762 0.00000 -0.00621 -0.10323
34 4PZ -0.17771 0.37609 0.00000 -0.18468 -0.09501
35 5PX 0.00000 0.00000 0.21702 0.00000 0.00000
36 5PY 0.88998 -0.33123 0.00000 0.37492 1.69442
37 5PZ -0.44981 -0.29615 0.00000 1.38068 -2.20188
38 6D 0 -0.07913 0.02981 0.00000 0.08276 0.07807
39 6D+1 0.00000 0.00000 0.07582 0.00000 0.00000
40 6D-1 -0.02585 -0.04805 0.00000 -0.08007 -0.14569
41 6D+2 0.16290 -0.06643 0.00000 0.03883 -0.03107
42 6D-2 0.00000 0.00000 -0.08218 0.00000 0.00000
43 4 C 1S 0.01375 0.02233 0.00000 0.04483 0.02753
44 2S 0.26502 0.16049 0.00000 -0.37594 -0.13150
45 3S -0.58925 -0.02966 0.00000 -0.65756 -0.60588
46 4PX 0.00000 0.00000 0.51643 0.00000 0.00000
47 4PY -0.03455 0.01823 0.00000 0.26340 -0.43543
48 4PZ -0.27217 -0.23874 0.00000 -0.27636 0.18559
49 5PX 0.00000 0.00000 -0.69525 0.00000 0.00000
50 5PY -0.08810 -0.17362 0.00000 -0.36611 0.01864
51 5PZ 0.59253 0.59783 0.00000 1.50516 1.22136
52 6D 0 0.00392 0.01131 0.00000 -0.18215 -0.00438
53 6D+1 0.00000 0.00000 0.00597 0.00000 0.00000
54 6D-1 0.04318 -0.02326 0.00000 -0.00993 0.15935
55 6D+2 -0.07558 -0.09284 0.00000 -0.17579 -0.03584
56 6D-2 0.00000 0.00000 -0.02351 0.00000 0.00000
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58 2S -0.26502 0.16049 0.00000 -0.37594 0.13150
59 3S 0.58925 -0.02966 0.00000 -0.65756 0.60588
60 4PX 0.00000 0.00000 0.51643 0.00000 0.00000
61 4PY -0.03455 -0.01823 0.00000 -0.26340 -0.43543
62 4PZ 0.27217 -0.23874 0.00000 -0.27636 -0.18559
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65 5PZ -0.59253 0.59783 0.00000 1.50516 -1.22136
66 6D 0 -0.00392 0.01131 0.00000 -0.18215 0.00438
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68 6D-1 0.04318 0.02326 0.00000 0.00993 0.15935
69 6D+2 0.07558 -0.09284 0.00000 -0.17579 0.03584
70 6D-2 0.00000 0.00000 0.02351 0.00000 0.00000
71 6 N 1S 0.00000 -0.00592 0.00000 -0.02629 0.00000
72 2S 0.00000 0.09022 0.00000 0.15476 0.00000
73 3S 0.00000 -0.54048 0.00000 -1.08445 0.00000
74 4PX 0.00000 0.00000 0.05815 0.00000 0.00000
75 4PY 0.06333 0.00000 0.00000 0.00000 -0.15990
76 4PZ 0.00000 -0.16073 0.00000 -0.38384 0.00000
77 5PX 0.00000 0.00000 0.16127 0.00000 0.00000
78 5PY 0.00435 0.00000 0.00000 0.00000 -0.62300
79 5PZ 0.00000 -0.01365 0.00000 0.14952 0.00000
80 6D 0 0.00000 0.02642 0.00000 0.03486 0.00000
81 6D+1 0.00000 0.00000 -0.04583 0.00000 0.00000
82 6D-1 0.00032 0.00000 0.00000 0.00000 -0.07002
83 6D+2 0.00000 0.03014 0.00000 0.13546 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.50381 0.00000 0.05525 0.00000
86 2S 0.00000 0.82554 0.00000 -0.31625 0.00000
87 3PX 0.00000 0.00000 0.00993 0.00000 0.00000
88 3PY 0.04514 0.00000 0.00000 0.00000 0.01160
89 3PZ 0.00000 0.13548 0.00000 -0.02429 0.00000
90 8 H 1S 0.39291 0.14518 0.00000 -0.16247 0.03047
91 2S -0.49078 -0.26051 0.00000 0.71231 -0.51195
92 3PX 0.00000 0.00000 0.00032 0.00000 0.00000
93 3PY 0.10680 0.03960 0.00000 -0.06842 0.05503
94 3PZ -0.03380 0.00016 0.00000 0.01732 0.00076
95 9 H 1S -0.39291 0.14518 0.00000 -0.16247 -0.03047
96 2S 0.49078 -0.26051 0.00000 0.71231 0.51195
97 3PX 0.00000 0.00000 0.00032 0.00000 0.00000
98 3PY 0.10680 -0.03960 0.00000 0.06842 0.05503
99 3PZ 0.03380 0.00016 0.00000 0.01732 -0.00076
100 10 H 1S 0.13569 0.12183 0.00000 0.20170 0.27584
101 2S -0.18690 -0.12337 0.00000 -0.67587 -0.90221
102 3PX 0.00000 0.00000 0.01549 0.00000 0.00000
103 3PY 0.04425 0.02547 0.00000 0.08404 0.10161
104 3PZ 0.01425 0.03541 0.00000 0.00832 0.08122
105 11 H 1S -0.13569 0.12183 0.00000 0.20170 -0.27584
106 2S 0.18690 -0.12337 0.00000 -0.67587 0.90221
107 3PX 0.00000 0.00000 0.01549 0.00000 0.00000
108 3PY 0.04425 -0.02547 0.00000 -0.08404 0.10161
109 3PZ -0.01425 0.03541 0.00000 0.00832 -0.08122
46 47 48 49 50
(A2)--V (A1)--V (B1)--V (B2)--V (B2)--V
Eigenvalues -- 0.81367 0.84853 0.85077 0.87826 0.94507
1 1 C 1S 0.00000 -0.02033 0.00000 0.00000 0.00000
2 2S 0.00000 0.12512 0.00000 0.00000 0.00000
3 3S 0.00000 1.96675 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 -0.66773 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.18517 -0.29451
6 4PZ 0.00000 -0.58891 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.46842 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.81107 -0.22477
9 5PZ 0.00000 2.52485 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.17102 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.06074 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.18121 0.09136
13 6D+2 0.00000 -0.18827 0.00000 0.00000 0.00000
14 6D-2 0.09493 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00409 0.00000 0.01200 0.00519
16 2S 0.00000 0.12799 0.00000 -0.07829 -0.29014
17 3S 0.00000 -0.90271 0.00000 -1.36143 1.17590
18 4PX 0.50294 0.00000 0.55693 0.00000 0.00000
19 4PY 0.00000 -0.13386 0.00000 -0.44883 -0.26427
20 4PZ 0.00000 -0.17951 0.00000 0.21897 -0.21016
21 5PX -0.90468 0.00000 -1.22652 0.00000 0.00000
22 5PY 0.00000 1.12734 0.00000 1.85692 0.12824
23 5PZ 0.00000 0.87471 0.00000 -1.07643 -0.12518
24 6D 0 0.00000 0.12349 0.00000 -0.12905 0.08264
25 6D+1 -0.04636 0.00000 0.02702 0.00000 0.00000
26 6D-1 0.00000 -0.07807 0.00000 -0.10344 -0.11477
27 6D+2 0.00000 0.09809 0.00000 -0.01493 0.02293
28 6D-2 -0.02035 0.00000 0.03759 0.00000 0.00000
29 3 C 1S 0.00000 -0.00409 0.00000 -0.01200 -0.00519
30 2S 0.00000 0.12799 0.00000 0.07829 0.29014
31 3S 0.00000 -0.90271 0.00000 1.36143 -1.17590
32 4PX -0.50294 0.00000 0.55693 0.00000 0.00000
33 4PY 0.00000 0.13386 0.00000 -0.44883 -0.26427
34 4PZ 0.00000 -0.17951 0.00000 -0.21897 0.21016
35 5PX 0.90468 0.00000 -1.22652 0.00000 0.00000
36 5PY 0.00000 -1.12734 0.00000 1.85692 0.12824
37 5PZ 0.00000 0.87471 0.00000 1.07643 0.12518
38 6D 0 0.00000 0.12349 0.00000 0.12905 -0.08264
39 6D+1 0.04636 0.00000 0.02702 0.00000 0.00000
40 6D-1 0.00000 0.07807 0.00000 -0.10344 -0.11477
41 6D+2 0.00000 0.09809 0.00000 0.01493 -0.02293
42 6D-2 -0.02035 0.00000 -0.03759 0.00000 0.00000
43 4 C 1S 0.00000 -0.00271 0.00000 -0.01232 0.00404
44 2S 0.00000 0.05981 0.00000 -0.08671 -0.41020
45 3S 0.00000 -0.45315 0.00000 1.01557 0.40759
46 4PX -0.53985 0.00000 -0.20468 0.00000 0.00000
47 4PY 0.00000 -0.32487 0.00000 0.34450 -0.04026
48 4PZ 0.00000 -0.11210 0.00000 0.22883 -0.49158
49 5PX 0.94003 0.00000 0.53097 0.00000 0.00000
50 5PY 0.00000 0.43791 0.00000 -1.22009 1.26042
51 5PZ 0.00000 0.69857 0.00000 -1.39511 0.88061
52 6D 0 0.00000 -0.03619 0.00000 0.10608 -0.11306
53 6D+1 -0.04781 0.00000 -0.07943 0.00000 0.00000
54 6D-1 0.00000 0.17257 0.00000 -0.01920 0.02171
55 6D+2 0.00000 -0.01530 0.00000 0.03880 -0.02258
56 6D-2 0.03823 0.00000 0.00083 0.00000 0.00000
57 5 C 1S 0.00000 -0.00271 0.00000 0.01232 -0.00404
58 2S 0.00000 0.05981 0.00000 0.08671 0.41020
59 3S 0.00000 -0.45315 0.00000 -1.01557 -0.40759
60 4PX 0.53985 0.00000 -0.20468 0.00000 0.00000
61 4PY 0.00000 0.32487 0.00000 0.34450 -0.04026
62 4PZ 0.00000 -0.11210 0.00000 -0.22883 0.49158
63 5PX -0.94003 0.00000 0.53097 0.00000 0.00000
64 5PY 0.00000 -0.43791 0.00000 -1.22009 1.26042
65 5PZ 0.00000 0.69857 0.00000 1.39511 -0.88061
66 6D 0 0.00000 -0.03619 0.00000 -0.10608 0.11306
67 6D+1 0.04781 0.00000 -0.07943 0.00000 0.00000
68 6D-1 0.00000 -0.17257 0.00000 -0.01920 0.02171
69 6D+2 0.00000 -0.01530 0.00000 -0.03880 0.02258
70 6D-2 0.03823 0.00000 -0.00083 0.00000 0.00000
71 6 N 1S 0.00000 0.02202 0.00000 0.00000 0.00000
72 2S 0.00000 -0.17065 0.00000 0.00000 0.00000
73 3S 0.00000 0.40419 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 -0.12620 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.02293 0.19783
76 4PZ 0.00000 0.17230 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 -0.03393 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.20870 0.35999
79 5PZ 0.00000 -0.20921 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.03223 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.02496 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.04771 0.05324
83 6D+2 0.00000 -0.05582 0.00000 0.00000 0.00000
84 6D-2 -0.04370 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.14874 0.00000 0.00000 0.00000
86 2S 0.00000 1.78908 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00224 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00438 -0.04823
89 3PZ 0.00000 0.17893 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.01421 0.00000 0.12838 -0.05598
91 2S 0.00000 -0.10218 0.00000 -1.43663 -0.39343
92 3PX -0.00248 0.00000 -0.00770 0.00000 0.00000
93 3PY 0.00000 -0.00743 0.00000 0.12559 0.03458
94 3PZ 0.00000 0.02131 0.00000 -0.08058 -0.08564
95 9 H 1S 0.00000 -0.01421 0.00000 -0.12838 0.05598
96 2S 0.00000 -0.10218 0.00000 1.43663 0.39343
97 3PX 0.00248 0.00000 -0.00770 0.00000 0.00000
98 3PY 0.00000 0.00743 0.00000 0.12559 0.03458
99 3PZ 0.00000 0.02131 0.00000 0.08058 0.08564
100 10 H 1S 0.00000 0.13932 0.00000 -0.12445 -0.21550
101 2S 0.00000 -0.72397 0.00000 1.04064 -1.06451
102 3PX 0.00469 0.00000 -0.01122 0.00000 0.00000
103 3PY 0.00000 0.08708 0.00000 -0.08389 0.11799
104 3PZ 0.00000 0.06162 0.00000 -0.06244 -0.01030
105 11 H 1S 0.00000 0.13932 0.00000 0.12445 0.21550
106 2S 0.00000 -0.72397 0.00000 -1.04064 1.06451
107 3PX -0.00469 0.00000 -0.01122 0.00000 0.00000
108 3PY 0.00000 -0.08708 0.00000 -0.08389 0.11799
109 3PZ 0.00000 0.06162 0.00000 0.06244 0.01030
51 52 53 54 55
(A1)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.96946 0.99233 1.05752 1.08512 1.08741
1 1 C 1S 0.01347 0.02343 0.00000 -0.00708 0.00000
2 2S -0.26881 0.45413 0.00000 -0.62061 0.00000
3 3S 2.57304 -0.66424 0.00000 2.50685 0.00000
4 4PX 0.00000 0.00000 -0.10877 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.50548
6 4PZ -0.16744 -0.56112 0.00000 0.01533 0.00000
7 5PX 0.00000 0.00000 0.00667 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 4.67514
9 5PZ 1.80713 2.05669 0.00000 -0.04566 0.00000
10 6D 0 0.10576 -0.05371 0.00000 -0.04966 0.00000
11 6D+1 0.00000 0.00000 0.33259 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.25199
13 6D+2 -0.06355 -0.08003 0.00000 0.01102 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.01576 -0.00842 0.00000 -0.00314 0.00832
16 2S -0.20798 0.37400 0.00000 -0.12746 0.59848
17 3S -0.70064 -1.59407 0.00000 0.06454 -2.71975
18 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000
19 4PY -0.55752 -0.04734 0.00000 -0.07046 -0.06511
20 4PZ 0.33513 0.08062 0.00000 -0.11500 -0.36815
21 5PX 0.00000 0.00000 0.10697 0.00000 0.00000
22 5PY 2.50522 0.55122 0.00000 0.71597 1.20288
23 5PZ -1.27005 -0.66018 0.00000 0.94426 3.24706
24 6D 0 -0.07313 -0.00863 0.00000 0.09191 0.15676
25 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000
26 6D-1 -0.07825 0.05191 0.00000 -0.03852 -0.14985
27 6D+2 0.04061 0.06681 0.00000 0.05374 0.03142
28 6D-2 0.00000 0.00000 -0.27651 0.00000 0.00000
29 3 C 1S -0.01576 -0.00842 0.00000 -0.00314 -0.00832
30 2S -0.20798 0.37400 0.00000 -0.12746 -0.59848
31 3S -0.70064 -1.59407 0.00000 0.06454 2.71975
32 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000
33 4PY 0.55752 0.04734 0.00000 0.07046 -0.06511
34 4PZ 0.33513 0.08062 0.00000 -0.11500 0.36815
35 5PX 0.00000 0.00000 0.10697 0.00000 0.00000
36 5PY -2.50522 -0.55122 0.00000 -0.71597 1.20288
37 5PZ -1.27005 -0.66018 0.00000 0.94426 -3.24706
38 6D 0 -0.07313 -0.00863 0.00000 0.09191 -0.15676
39 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000
40 6D-1 0.07825 -0.05191 0.00000 0.03852 -0.14985
41 6D+2 0.04061 0.06681 0.00000 0.05374 -0.03142
42 6D-2 0.00000 0.00000 0.27651 0.00000 0.00000
43 4 C 1S 0.01847 0.02886 0.00000 0.01594 0.00660
44 2S -0.30776 0.17678 0.00000 0.88783 0.61575
45 3S 1.69916 -0.25671 0.00000 -1.98594 -3.36924
46 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000
47 4PY 0.04123 0.46985 0.00000 0.03734 0.12321
48 4PZ 0.06144 0.20997 0.00000 0.15014 -0.07166
49 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000
50 5PY -0.78253 -0.97382 0.00000 -0.87288 -0.29083
51 5PZ -0.38908 -0.82292 0.00000 -0.23984 0.65848
52 6D 0 0.05603 0.08581 0.00000 -0.08173 -0.03667
53 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000
54 6D-1 0.02731 -0.13149 0.00000 0.05758 0.08587
55 6D+2 -0.07291 0.05748 0.00000 -0.17076 -0.01339
56 6D-2 0.00000 0.00000 -0.25955 0.00000 0.00000
57 5 C 1S 0.01847 0.02886 0.00000 0.01594 -0.00660
58 2S -0.30776 0.17678 0.00000 0.88783 -0.61575
59 3S 1.69916 -0.25671 0.00000 -1.98594 3.36924
60 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000
61 4PY -0.04123 -0.46985 0.00000 -0.03734 0.12321
62 4PZ 0.06144 0.20997 0.00000 0.15014 0.07166
63 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000
64 5PY 0.78253 0.97382 0.00000 0.87288 -0.29083
65 5PZ -0.38908 -0.82292 0.00000 -0.23984 -0.65848
66 6D 0 0.05603 0.08581 0.00000 -0.08173 0.03667
67 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000
68 6D-1 -0.02731 0.13149 0.00000 -0.05758 0.08587
69 6D+2 -0.07291 0.05748 0.00000 -0.17076 0.01339
70 6D-2 0.00000 0.00000 0.25955 0.00000 0.00000
71 6 N 1S -0.00227 -0.02712 0.00000 0.03488 0.00000
72 2S 0.13063 0.18803 0.00000 -0.14922 0.00000
73 3S -1.10933 -0.36328 0.00000 -0.09645 0.00000
74 4PX 0.00000 0.00000 -0.05256 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.17724
76 4PZ -0.25317 -0.03145 0.00000 -0.37948 0.00000
77 5PX 0.00000 0.00000 -0.07315 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.83885
79 5PZ 0.36697 0.03728 0.00000 1.06444 0.00000
80 6D 0 -0.02768 -0.04117 0.00000 0.06887 0.00000
81 6D+1 0.00000 0.00000 -0.06961 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02982
83 6D+2 0.03167 0.04172 0.00000 -0.08733 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00264 0.20069 0.00000 -0.10817 0.00000
86 2S 0.47569 1.40738 0.00000 -0.27093 0.00000
87 3PX 0.00000 0.00000 -0.14155 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.03239
89 3PZ -0.01940 0.16735 0.00000 -0.06708 0.00000
90 8 H 1S -0.21582 0.05266 0.00000 0.00774 0.14205
91 2S -1.59656 -0.08015 0.00000 -0.12536 0.42764
92 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000
93 3PY 0.13400 -0.03148 0.00000 0.00675 -0.09261
94 3PZ -0.07220 0.01326 0.00000 -0.00556 0.01255
95 9 H 1S -0.21582 0.05266 0.00000 0.00774 -0.14205
96 2S -1.59656 -0.08015 0.00000 -0.12536 -0.42764
97 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000
98 3PY -0.13400 0.03148 0.00000 -0.00675 -0.09261
99 3PZ -0.07220 0.01326 0.00000 -0.00556 -0.01255
100 10 H 1S 0.03024 0.07853 0.00000 0.14327 0.06569
101 2S 0.03793 1.02066 0.00000 0.72823 0.26309
102 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000
103 3PY 0.04367 -0.12909 0.00000 -0.07003 -0.07206
104 3PZ 0.01514 -0.07838 0.00000 -0.04658 -0.04622
105 11 H 1S 0.03024 0.07853 0.00000 0.14327 -0.06569
106 2S 0.03793 1.02066 0.00000 0.72823 -0.26309
107 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000
108 3PY -0.04367 0.12909 0.00000 0.07003 -0.07206
109 3PZ 0.01514 -0.07838 0.00000 -0.04658 0.04622
56 57 58 59 60
(A1)--V (B1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 1.13954 1.16194 1.16739 1.19376 1.21619
1 1 C 1S 0.01119 0.00000 0.00000 0.00000 -0.03288
2 2S 0.92360 0.00000 0.00000 0.00000 -0.24509
3 3S -2.28563 0.00000 0.00000 0.00000 4.50832
4 4PX 0.00000 0.05200 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.04442 0.00000
6 4PZ 0.03344 0.00000 0.00000 0.00000 0.34004
7 5PX 0.00000 -0.27315 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.54666 0.00000
9 5PZ 0.85337 0.00000 0.00000 0.00000 -0.78100
10 6D 0 0.14608 0.00000 0.00000 0.00000 -0.01538
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.13114 0.00000
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14 6D-2 0.00000 0.00000 0.38824 0.00000 0.00000
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71 6 N 1S 0.06407 0.00000 0.00000 0.00000 0.01955
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75 4PY 0.00000 0.00000 0.00000 -0.03114 0.00000
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85 7 H 1S 0.23140 0.00000 0.00000 0.00000 -0.72063
86 2S 0.46934 0.00000 0.00000 0.00000 -0.74212
87 3PX 0.00000 -0.03013 0.00000 0.00000 0.00000
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89 3PZ 0.06665 0.00000 0.00000 0.00000 -0.05515
90 8 H 1S -0.25514 0.00000 0.00000 -0.43685 -0.29526
91 2S -0.24353 0.00000 0.00000 -0.58255 -0.34632
92 3PX 0.00000 0.04853 -0.01916 0.00000 0.00000
93 3PY -0.07683 0.00000 0.00000 0.06839 -0.01531
94 3PZ 0.04793 0.00000 0.00000 -0.02319 0.09691
95 9 H 1S -0.25514 0.00000 0.00000 0.43685 -0.29526
96 2S -0.24353 0.00000 0.00000 0.58255 -0.34632
97 3PX 0.00000 0.04853 0.01916 0.00000 0.00000
98 3PY 0.07683 0.00000 0.00000 0.06839 0.01531
99 3PZ 0.04793 0.00000 0.00000 0.02319 0.09691
100 10 H 1S 0.09997 0.00000 0.00000 0.41957 0.54097
101 2S 0.25411 0.00000 0.00000 0.50674 0.71717
102 3PX 0.00000 -0.06873 0.05547 0.00000 0.00000
103 3PY 0.08682 0.00000 0.00000 -0.05371 0.00884
104 3PZ 0.05398 0.00000 0.00000 -0.00597 0.02034
105 11 H 1S 0.09997 0.00000 0.00000 -0.41957 0.54097
106 2S 0.25411 0.00000 0.00000 -0.50674 0.71717
107 3PX 0.00000 -0.06873 -0.05547 0.00000 0.00000
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109 3PZ 0.05398 0.00000 0.00000 0.00597 0.02034
61 62 63 64 65
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.22472 1.24567 1.27507 1.31457 1.34709
1 1 C 1S 0.00000 0.00000 0.00000 -0.00135 0.00000
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3 3S 0.00000 0.00000 0.00000 -0.27308 0.00000
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8 5PY 2.98476 0.00000 0.00000 0.00000 -1.19689
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13 6D+2 0.00000 0.00000 0.00000 0.07606 0.00000
14 6D-2 0.00000 -0.08067 0.00000 0.00000 0.00000
15 2 C 1S 0.00766 0.00000 0.00000 -0.00567 -0.01867
16 2S -0.10800 0.00000 0.00000 -0.67070 -0.55201
17 3S -1.34220 0.00000 0.00000 1.60966 1.45929
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22 5PY 0.56619 0.00000 0.00000 1.53871 -3.09692
23 5PZ 2.51121 0.00000 0.00000 -0.37924 0.27202
24 6D 0 -0.07260 0.00000 0.00000 0.06458 0.00535
25 6D+1 0.00000 -0.13729 -0.13811 0.00000 0.00000
26 6D-1 -0.02653 0.00000 0.00000 0.12700 -0.10274
27 6D+2 0.05603 0.00000 0.00000 0.10076 0.00817
28 6D-2 0.00000 0.33846 -0.13689 0.00000 0.00000
29 3 C 1S -0.00766 0.00000 0.00000 -0.00567 0.01867
30 2S 0.10800 0.00000 0.00000 -0.67070 0.55201
31 3S 1.34220 0.00000 0.00000 1.60966 -1.45929
32 4PX 0.00000 -0.17183 0.00105 0.00000 0.00000
33 4PY 0.08909 0.00000 0.00000 -0.08873 0.27565
34 4PZ 0.23498 0.00000 0.00000 -0.00668 -0.01317
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37 5PZ -2.51121 0.00000 0.00000 -0.37924 -0.27202
38 6D 0 0.07260 0.00000 0.00000 0.06458 -0.00535
39 6D+1 0.00000 0.13729 -0.13811 0.00000 0.00000
40 6D-1 -0.02653 0.00000 0.00000 -0.12700 -0.10274
41 6D+2 -0.05603 0.00000 0.00000 0.10076 -0.00817
42 6D-2 0.00000 0.33846 0.13689 0.00000 0.00000
43 4 C 1S 0.01026 0.00000 0.00000 0.00761 0.00609
44 2S -0.26385 0.00000 0.00000 0.55060 -0.04566
45 3S 0.19146 0.00000 0.00000 -1.37401 -3.49602
46 4PX 0.00000 0.13289 0.09232 0.00000 0.00000
47 4PY 0.29931 0.00000 0.00000 0.01334 0.12712
48 4PZ -0.02223 0.00000 0.00000 -0.20758 -0.02612
49 5PX 0.00000 -0.16730 -0.17830 0.00000 0.00000
50 5PY -2.57082 0.00000 0.00000 -0.82240 2.66887
51 5PZ 0.87281 0.00000 0.00000 0.68966 -1.43948
52 6D 0 -0.11473 0.00000 0.00000 -0.02416 -0.03574
53 6D+1 0.00000 0.17420 0.28031 0.00000 0.00000
54 6D-1 -0.17186 0.00000 0.00000 0.03720 0.19921
55 6D+2 -0.11114 0.00000 0.00000 0.01282 0.23719
56 6D-2 0.00000 0.25178 0.18014 0.00000 0.00000
57 5 C 1S -0.01026 0.00000 0.00000 0.00761 -0.00609
58 2S 0.26385 0.00000 0.00000 0.55060 0.04566
59 3S -0.19146 0.00000 0.00000 -1.37401 3.49602
60 4PX 0.00000 -0.13289 0.09232 0.00000 0.00000
61 4PY 0.29931 0.00000 0.00000 -0.01334 0.12712
62 4PZ 0.02223 0.00000 0.00000 -0.20758 0.02612
63 5PX 0.00000 0.16730 -0.17830 0.00000 0.00000
64 5PY -2.57082 0.00000 0.00000 0.82240 2.66887
65 5PZ -0.87281 0.00000 0.00000 0.68966 1.43948
66 6D 0 0.11473 0.00000 0.00000 -0.02416 0.03574
67 6D+1 0.00000 -0.17420 0.28031 0.00000 0.00000
68 6D-1 -0.17186 0.00000 0.00000 -0.03720 0.19921
69 6D+2 0.11114 0.00000 0.00000 0.01282 -0.23719
70 6D-2 0.00000 0.25178 -0.18014 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00281 0.00000
72 2S 0.00000 0.00000 0.00000 0.06914 0.00000
73 3S 0.00000 0.00000 0.00000 -0.50471 0.00000
74 4PX 0.00000 0.00000 0.01251 0.00000 0.00000
75 4PY 0.57935 0.00000 0.00000 0.00000 -0.37629
76 4PZ 0.00000 0.00000 0.00000 0.34045 0.00000
77 5PX 0.00000 0.00000 0.08199 0.00000 0.00000
78 5PY -1.95518 0.00000 0.00000 0.00000 3.73912
79 5PZ 0.00000 0.00000 0.00000 -0.55345 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00803 0.00000
81 6D+1 0.00000 0.00000 0.08143 0.00000 0.00000
82 6D-1 0.09649 0.00000 0.00000 0.00000 0.00102
83 6D+2 0.00000 0.00000 0.00000 -0.01846 0.00000
84 6D-2 0.00000 0.01602 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.70631 0.00000
86 2S 0.00000 0.00000 0.00000 0.84776 0.00000
87 3PX 0.00000 0.00000 -0.32967 0.00000 0.00000
88 3PY 0.05231 0.00000 0.00000 0.00000 0.07724
89 3PZ 0.00000 0.00000 0.00000 -0.08285 0.00000
90 8 H 1S 0.40912 0.00000 0.00000 -0.58738 0.58743
91 2S 0.40626 0.00000 0.00000 -0.74434 0.83345
92 3PX 0.00000 0.23778 -0.01379 0.00000 0.00000
93 3PY 0.02071 0.00000 0.00000 -0.02406 0.05330
94 3PZ 0.01947 0.00000 0.00000 0.00960 -0.03894
95 9 H 1S -0.40912 0.00000 0.00000 -0.58738 -0.58743
96 2S -0.40626 0.00000 0.00000 -0.74434 -0.83345
97 3PX 0.00000 -0.23778 -0.01379 0.00000 0.00000
98 3PY 0.02071 0.00000 0.00000 0.02406 0.05330
99 3PZ -0.01947 0.00000 0.00000 0.00960 0.03894
100 10 H 1S 0.51135 0.00000 0.00000 0.28370 0.01348
101 2S 0.51552 0.00000 0.00000 0.30787 -0.15480
102 3PX 0.00000 0.17832 0.20133 0.00000 0.00000
103 3PY 0.06216 0.00000 0.00000 -0.02697 -0.04256
104 3PZ -0.05361 0.00000 0.00000 0.04859 -0.02043
105 11 H 1S -0.51135 0.00000 0.00000 0.28370 -0.01348
106 2S -0.51552 0.00000 0.00000 0.30787 0.15480
107 3PX 0.00000 -0.17832 0.20133 0.00000 0.00000
108 3PY 0.06216 0.00000 0.00000 0.02697 -0.04256
109 3PZ 0.05361 0.00000 0.00000 0.04859 0.02043
66 67 68 69 70
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.37207 1.43832 1.49972 1.50933 1.56188
1 1 C 1S 0.00000 0.00000 -0.08475 0.04459 0.00000
2 2S 0.00000 0.00000 -1.05757 0.49401 0.00000
3 3S 0.00000 0.00000 6.83649 -6.25234 0.00000
4 4PX 0.00000 0.08147 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.31626
6 4PZ 0.00000 0.00000 -0.19497 -0.07914 0.00000
7 5PX 0.00000 -0.08573 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.02264
9 5PZ 0.00000 0.00000 4.91726 -4.51367 0.00000
10 6D 0 0.00000 0.00000 0.35160 0.15370 0.00000
11 6D+1 0.00000 0.05405 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.13606
13 6D+2 0.00000 0.00000 -0.09850 -0.13354 0.00000
14 6D-2 0.26567 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.03121 -0.07435 -0.04274
16 2S 0.00000 0.00000 0.43568 -0.88155 -0.41531
17 3S 0.00000 0.00000 -5.02140 6.60973 3.65226
18 4PX -0.12289 -0.09777 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.13764 0.01485 0.07633
20 4PZ 0.00000 0.00000 0.09933 -0.14223 0.09854
21 5PX 0.15750 0.29310 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 2.89098 -2.83636 -2.57658
23 5PZ 0.00000 0.00000 -1.46109 1.71502 1.87311
24 6D 0 0.00000 0.00000 0.15660 0.02631 0.01808
25 6D+1 0.00878 0.36824 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.14449 -0.08410 -0.10953
27 6D+2 0.00000 0.00000 -0.08658 -0.37906 -0.02488
28 6D-2 -0.15342 0.00949 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.03121 -0.07435 0.04274
30 2S 0.00000 0.00000 0.43568 -0.88155 0.41531
31 3S 0.00000 0.00000 -5.02140 6.60973 -3.65226
32 4PX 0.12289 -0.09777 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 -0.13764 -0.01485 0.07633
34 4PZ 0.00000 0.00000 0.09933 -0.14223 -0.09854
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36 5PY 0.00000 0.00000 -2.89098 2.83636 -2.57658
37 5PZ 0.00000 0.00000 -1.46109 1.71502 -1.87311
38 6D 0 0.00000 0.00000 0.15660 0.02631 -0.01808
39 6D+1 -0.00878 0.36824 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.14449 0.08410 -0.10953
41 6D+2 0.00000 0.00000 -0.08658 -0.37906 0.02488
42 6D-2 -0.15342 -0.00949 0.00000 0.00000 0.00000
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44 2S 0.00000 0.00000 -0.22567 -0.05511 0.73255
45 3S 0.00000 0.00000 2.32668 -2.70920 -2.64040
46 4PX 0.08746 -0.07300 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00000 0.06602 0.11359 -0.28520
48 4PZ 0.00000 0.00000 -0.12000 0.09345 0.11341
49 5PX -0.24937 -0.42353 0.00000 0.00000 0.00000
50 5PY 0.00000 0.00000 0.04808 0.92427 2.47363
51 5PZ 0.00000 0.00000 -0.48997 1.76471 2.97493
52 6D 0 0.00000 0.00000 0.18648 -0.09105 -0.08591
53 6D+1 -0.13865 -0.16328 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.15084 0.10321 -0.25708
55 6D+2 0.00000 0.00000 -0.19313 -0.25377 -0.13797
56 6D-2 0.42000 0.46069 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 -0.02527 -0.00213 -0.05030
58 2S 0.00000 0.00000 -0.22567 -0.05511 -0.73255
59 3S 0.00000 0.00000 2.32668 -2.70920 2.64040
60 4PX -0.08746 -0.07300 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.06602 -0.11359 -0.28520
62 4PZ 0.00000 0.00000 -0.12000 0.09345 -0.11341
63 5PX 0.24937 -0.42353 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.04808 -0.92427 2.47363
65 5PZ 0.00000 0.00000 -0.48997 1.76471 -2.97493
66 6D 0 0.00000 0.00000 0.18648 -0.09105 0.08591
67 6D+1 0.13865 -0.16328 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.15084 -0.10321 -0.25708
69 6D+2 0.00000 0.00000 -0.19313 -0.25377 0.13797
70 6D-2 0.42000 -0.46069 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00426 -0.01972 0.00000
72 2S 0.00000 0.00000 -0.47029 0.26266 0.00000
73 3S 0.00000 0.00000 0.38279 0.37473 0.00000
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75 4PY 0.00000 0.00000 0.00000 0.00000 0.19975
76 4PZ 0.00000 0.00000 0.06589 0.19388 0.00000
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78 5PY 0.00000 0.00000 0.00000 0.00000 -1.46399
79 5PZ 0.00000 0.00000 -0.32755 -0.71780 0.00000
80 6D 0 0.00000 0.00000 -0.02694 0.14101 0.00000
81 6D+1 0.00000 0.23322 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.11178
83 6D+2 0.00000 0.00000 0.01862 -0.09393 0.00000
84 6D-2 -0.17449 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.26725 -0.71445 0.00000
86 2S 0.00000 0.00000 1.22275 -1.03212 0.00000
87 3PX 0.00000 0.05347 0.00000 0.00000 0.00000
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90 8 H 1S 0.00000 0.00000 -0.51053 -0.13173 0.43070
91 2S 0.00000 0.00000 -0.69268 0.65466 0.90142
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94 3PZ 0.00000 0.00000 0.03902 0.01435 -0.06332
95 9 H 1S 0.00000 0.00000 -0.51053 -0.13173 -0.43070
96 2S 0.00000 0.00000 -0.69268 0.65466 -0.90142
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99 3PZ 0.00000 0.00000 0.03902 0.01435 0.06332
100 10 H 1S 0.00000 0.00000 -0.43369 -0.44845 -0.67000
101 2S 0.00000 0.00000 -0.14764 -0.32458 -1.13701
102 3PX 0.26137 0.06924 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.01196 -0.14056 -0.11237
104 3PZ 0.00000 0.00000 -0.07346 0.07029 -0.08868
105 11 H 1S 0.00000 0.00000 -0.43369 -0.44845 0.67000
106 2S 0.00000 0.00000 -0.14764 -0.32458 1.13701
107 3PX -0.26137 0.06924 0.00000 0.00000 0.00000
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109 3PZ 0.00000 0.00000 -0.07346 0.07029 0.08868
71 72 73 74 75
(B1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 1.74368 1.74711 1.74822 1.76940 1.84412
1 1 C 1S 0.00000 0.03292 0.00000 0.00000 0.02916
2 2S 0.00000 0.64524 0.00000 0.00000 -0.12280
3 3S 0.00000 -3.34199 0.00000 0.00000 -1.85300
4 4PX 0.18044 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.09374 0.00000 0.00000
6 4PZ 0.00000 0.09714 0.00000 0.00000 -0.16265
7 5PX 1.03072 0.00000 0.00000 0.00000 0.00000
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9 5PZ 0.00000 -1.99166 0.00000 0.00000 -0.86248
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11 6D+1 0.37309 0.00000 0.00000 0.00000 0.00000
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91 2S 0.00000 0.39681 0.03615 0.00000 0.17361
92 3PX 0.39072 0.00000 0.00000 0.26803 0.00000
93 3PY 0.00000 -0.05469 0.05050 0.00000 0.13027
94 3PZ 0.00000 0.02706 0.19199 0.00000 0.18860
95 9 H 1S 0.00000 -0.09340 0.04847 0.00000 -0.10949
96 2S 0.00000 0.39681 -0.03615 0.00000 0.17361
97 3PX 0.39072 0.00000 0.00000 -0.26803 0.00000
98 3PY 0.00000 0.05469 0.05050 0.00000 -0.13027
99 3PZ 0.00000 0.02706 -0.19199 0.00000 0.18860
100 10 H 1S 0.00000 -0.16127 -0.02006 0.00000 -0.05599
101 2S 0.00000 -0.17862 0.13378 0.00000 -0.12255
102 3PX -0.14960 0.00000 0.00000 -0.31232 0.00000
103 3PY 0.00000 -0.08737 0.17403 0.00000 0.29094
104 3PZ 0.00000 -0.03927 -0.29966 0.00000 -0.45496
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76 77 78 79 80
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.84550 1.88947 1.89999 1.91163 1.92276
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16 2S 0.28899 0.00000 -0.15274 -0.58435 0.44218
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45 3S 0.20904 0.00000 -2.06624 0.70233 1.05349
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50 5PY -1.17214 0.00000 -1.07972 -0.21260 -0.18052
51 5PZ 1.00750 0.00000 1.34793 -0.03638 0.08366
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55 6D+2 -0.24686 0.00000 -0.06104 -0.27099 -0.32476
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58 2S 0.25039 0.00000 0.06266 0.37182 -0.33775
59 3S -0.20904 0.00000 -2.06624 -0.70233 1.05349
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62 4PZ -0.23775 0.00000 0.12040 0.00046 0.13837
63 5PX 0.00000 -0.21746 0.00000 0.00000 0.00000
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65 5PZ -1.00750 0.00000 1.34793 0.03638 0.08366
66 6D 0 0.18023 0.00000 0.04087 -0.10540 -0.07325
67 6D+1 0.00000 -0.00024 0.00000 0.00000 0.00000
68 6D-1 0.05409 0.00000 0.18825 0.21648 -0.23440
69 6D+2 0.24686 0.00000 -0.06104 0.27099 -0.32476
70 6D-2 0.00000 0.18355 0.00000 0.00000 0.00000
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72 2S 0.00000 0.00000 0.29595 0.00000 0.14467
73 3S 0.00000 0.00000 -1.84027 0.00000 -1.02177
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75 4PY -0.09082 0.00000 0.00000 0.29440 0.00000
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78 5PY -0.80514 0.00000 0.00000 -0.58736 0.00000
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93 3PY -0.15530 0.00000 -0.28698 -0.23673 -0.05064
94 3PZ -0.22058 0.00000 -0.47284 0.01187 -0.23977
95 9 H 1S 0.37752 0.00000 -0.17619 0.20776 0.09313
96 2S 0.11100 0.00000 0.15694 -0.17945 -0.10614
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98 3PY -0.15530 0.00000 0.28698 -0.23673 0.05064
99 3PZ 0.22058 0.00000 -0.47284 -0.01187 -0.23977
100 10 H 1S -0.06363 0.00000 0.33735 -0.26798 -0.39314
101 2S 0.15286 0.00000 0.03974 0.11768 0.07914
102 3PX 0.00000 0.44689 0.00000 0.00000 0.00000
103 3PY 0.12805 0.00000 0.13893 -0.26621 -0.12778
104 3PZ -0.41506 0.00000 -0.20266 0.05784 -0.12274
105 11 H 1S 0.06363 0.00000 0.33735 0.26798 -0.39314
106 2S -0.15286 0.00000 0.03974 -0.11768 0.07914
107 3PX 0.00000 0.44689 0.00000 0.00000 0.00000
108 3PY 0.12805 0.00000 -0.13893 -0.26621 0.12778
109 3PZ 0.41506 0.00000 -0.20266 -0.05784 -0.12274
81 82 83 84 85
(A2)--V (B1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.96997 1.99406 2.02176 2.02617 2.06663
1 1 C 1S 0.00000 0.00000 0.00000 0.00752 0.00000
2 2S 0.00000 0.00000 0.00000 0.46568 0.00000
3 3S 0.00000 0.00000 0.00000 -5.12836 0.00000
4 4PX 0.00000 -0.18174 0.00000 0.00000 0.23863
5 4PY 0.00000 0.00000 -0.00433 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00934 0.00000
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8 5PY 0.00000 0.00000 4.59745 0.00000 0.00000
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12 6D-1 0.00000 0.00000 0.20787 0.00000 0.00000
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14 6D-2 -0.15527 0.00000 0.00000 0.00000 0.00000
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17 3S 0.00000 0.00000 -1.61497 6.07606 0.00000
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19 4PY 0.00000 0.00000 0.14052 0.32251 0.00000
20 4PZ 0.00000 0.00000 0.10337 0.23867 0.00000
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22 5PY 0.00000 0.00000 1.32493 -3.10473 0.00000
23 5PZ 0.00000 0.00000 3.50876 2.11752 0.00000
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25 6D+1 0.06809 -0.05144 0.00000 0.00000 0.61254
26 6D-1 0.00000 0.00000 0.09567 0.00209 0.00000
27 6D+2 0.00000 0.00000 0.04504 -0.02488 0.00000
28 6D-2 -0.41754 -0.16634 0.00000 0.00000 0.36332
29 3 C 1S 0.00000 0.00000 0.00667 -0.07444 0.00000
30 2S 0.00000 0.00000 0.07122 -0.87303 0.00000
31 3S 0.00000 0.00000 1.61497 6.07606 0.00000
32 4PX 0.11317 -0.03115 0.00000 0.00000 0.14393
33 4PY 0.00000 0.00000 0.14052 -0.32251 0.00000
34 4PZ 0.00000 0.00000 -0.10337 0.23867 0.00000
35 5PX 0.09211 -0.17808 0.00000 0.00000 0.07724
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39 6D+1 -0.06809 -0.05144 0.00000 0.00000 0.61254
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51 5PZ 0.00000 0.00000 0.98611 1.81197 0.00000
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61 4PY 0.00000 0.00000 -0.05517 -0.10095 0.00000
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69 6D+2 0.00000 0.00000 0.13712 0.07011 0.00000
70 6D-2 -0.31834 -0.22776 0.00000 0.00000 0.13101
71 6 N 1S 0.00000 0.00000 0.00000 -0.06074 0.00000
72 2S 0.00000 0.00000 0.00000 -1.38784 0.00000
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90 8 H 1S 0.00000 0.00000 0.35637 0.26598 0.00000
91 2S 0.00000 0.00000 0.11273 0.83181 0.00000
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100 10 H 1S 0.00000 0.00000 0.38883 -0.14529 0.00000
101 2S 0.00000 0.00000 0.17056 -0.57806 0.00000
102 3PX 0.50569 -0.58134 0.00000 0.00000 -0.17442
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106 2S 0.00000 0.00000 -0.17056 -0.57806 0.00000
107 3PX -0.50569 -0.58134 0.00000 0.00000 -0.17442
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109 3PZ 0.00000 0.00000 0.03294 -0.24618 0.00000
86 87 88 89 90
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 2.13164 2.16326 2.17636 2.22261 2.23627
1 1 C 1S 0.00000 0.00000 -0.08215 0.00000 0.01134
2 2S 0.00000 0.00000 -0.12660 0.00000 0.67538
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28 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000
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30 2S -0.13882 -0.41465 0.12664 0.00000 -0.12500
31 3S -1.64072 2.17085 -2.01820 0.00000 -2.60588
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42 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000
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45 3S 0.08977 -1.45824 0.28199 0.00000 2.78552
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50 5PY 0.02538 -0.21565 -0.97229 0.00000 -0.38478
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52 6D 0 -0.10216 -0.14029 -0.40563 0.00000 0.68733
53 6D+1 0.00000 0.00000 0.00000 0.04425 0.00000
54 6D-1 0.08780 0.21421 0.12598 0.00000 0.17380
55 6D+2 0.07915 0.37423 0.24725 0.00000 -0.04908
56 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000
57 5 C 1S -0.00285 -0.05825 0.03470 0.00000 -0.03906
58 2S 0.33729 -0.38286 -0.02048 0.00000 -0.36045
59 3S -0.08977 1.45824 0.28199 0.00000 2.78552
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61 4PY 0.02231 -0.01541 0.08504 0.00000 -0.08053
62 4PZ -0.38088 0.06158 0.24655 0.00000 -0.44514
63 5PX 0.00000 0.00000 0.00000 0.15196 0.00000
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68 6D-1 0.08780 0.21421 -0.12598 0.00000 -0.17380
69 6D+2 -0.07915 -0.37423 0.24725 0.00000 -0.04908
70 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000
71 6 N 1S 0.00000 0.00000 0.02916 0.00000 -0.00241
72 2S 0.00000 0.00000 1.23188 0.00000 0.34022
73 3S 0.00000 0.00000 -2.86603 0.00000 -0.80923
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75 4PY 0.15245 0.50959 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 -0.12777 0.00000 -0.27789
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.35174 -0.75634 0.00000 0.00000 0.00000
79 5PZ 0.00000 0.00000 0.57356 0.00000 0.50369
80 6D 0 0.00000 0.00000 0.12647 0.00000 -0.12893
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.01764 -0.10784 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 -0.08384 0.00000 -0.25074
84 6D-2 0.00000 0.00000 0.00000 0.39097 0.00000
85 7 H 1S 0.00000 0.00000 0.00195 0.00000 0.12625
86 2S 0.00000 0.00000 0.66567 0.00000 -0.01944
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.45079 -0.46019 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 -0.11476 0.00000 0.02363
90 8 H 1S -0.06443 0.10241 -0.17499 0.00000 0.05519
91 2S 0.16367 -0.25231 -0.35638 0.00000 -0.23183
92 3PX 0.00000 0.00000 0.00000 -0.00230 0.00000
93 3PY 0.28292 -0.04234 0.00545 0.00000 0.15420
94 3PZ 0.40819 0.01681 0.14963 0.00000 0.29029
95 9 H 1S 0.06443 -0.10241 -0.17499 0.00000 0.05519
96 2S -0.16367 0.25231 -0.35638 0.00000 -0.23183
97 3PX 0.00000 0.00000 0.00000 0.00230 0.00000
98 3PY 0.28292 -0.04234 -0.00545 0.00000 -0.15420
99 3PZ -0.40819 -0.01681 0.14963 0.00000 0.29029
100 10 H 1S -0.05338 0.04084 0.12109 0.00000 -0.07529
101 2S -0.04032 -0.23080 0.06624 0.00000 0.27844
102 3PX 0.00000 0.00000 0.00000 0.22877 0.00000
103 3PY 0.10495 0.04018 0.01669 0.00000 -0.01717
104 3PZ -0.17477 -0.23873 -0.20070 0.00000 -0.29560
105 11 H 1S 0.05338 -0.04084 0.12109 0.00000 -0.07529
106 2S 0.04032 0.23080 0.06624 0.00000 0.27844
107 3PX 0.00000 0.00000 0.00000 -0.22877 0.00000
108 3PY 0.10495 0.04018 -0.01669 0.00000 0.01717
109 3PZ 0.17477 0.23873 -0.20070 0.00000 -0.29560
91 92 93 94 95
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 2.27421 2.27565 2.29470 2.36215 2.42896
1 1 C 1S 0.00000 0.00000 -0.08510 0.00000 0.00000
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3 3S 0.00000 0.00000 5.35146 0.00000 0.00000
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5 4PY 0.14907 0.00000 0.00000 0.00000 -0.33344
6 4PZ 0.00000 0.00000 0.56942 0.00000 0.00000
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8 5PY 0.10767 0.00000 0.00000 0.00000 -0.79944
9 5PZ 0.00000 0.00000 2.43761 0.00000 0.00000
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12 6D-1 0.04727 0.00000 0.00000 0.00000 -0.20808
13 6D+2 0.00000 0.00000 -0.46378 0.00000 0.00000
14 6D-2 0.00000 0.08361 0.00000 0.00000 0.00000
15 2 C 1S 0.05159 0.00000 0.05394 0.00000 -0.00130
16 2S 0.45100 0.00000 0.53651 0.00000 0.61306
17 3S -3.14729 0.00000 -3.74149 0.00000 0.37003
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19 4PY 0.22721 0.00000 0.43637 0.00000 0.00739
20 4PZ -0.40834 0.00000 -0.05421 0.00000 0.39284
21 5PX 0.00000 -0.00177 0.00000 0.06584 0.00000
22 5PY 0.85479 0.00000 1.76852 0.00000 -0.83598
23 5PZ -1.52255 0.00000 -0.29589 0.00000 -0.51007
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25 6D+1 0.00000 0.48757 0.00000 -0.29097 0.00000
26 6D-1 0.18208 0.00000 0.04874 0.00000 0.24530
27 6D+2 0.35507 0.00000 0.40928 0.00000 -0.11177
28 6D-2 0.00000 -0.43348 0.00000 0.49176 0.00000
29 3 C 1S -0.05159 0.00000 0.05394 0.00000 0.00130
30 2S -0.45100 0.00000 0.53651 0.00000 -0.61306
31 3S 3.14729 0.00000 -3.74149 0.00000 -0.37003
32 4PX 0.00000 0.00429 0.00000 -0.09770 0.00000
33 4PY 0.22721 0.00000 -0.43637 0.00000 0.00739
34 4PZ 0.40834 0.00000 -0.05421 0.00000 -0.39284
35 5PX 0.00000 0.00177 0.00000 0.06584 0.00000
36 5PY 0.85479 0.00000 -1.76852 0.00000 -0.83598
37 5PZ 1.52255 0.00000 -0.29589 0.00000 0.51007
38 6D 0 0.20594 0.00000 -0.10817 0.00000 -0.14675
39 6D+1 0.00000 -0.48757 0.00000 -0.29097 0.00000
40 6D-1 0.18208 0.00000 -0.04874 0.00000 0.24530
41 6D+2 -0.35507 0.00000 0.40928 0.00000 0.11177
42 6D-2 0.00000 -0.43348 0.00000 -0.49176 0.00000
43 4 C 1S -0.07477 0.00000 -0.00936 0.00000 0.04323
44 2S -0.66202 0.00000 0.04328 0.00000 -0.33111
45 3S 3.66996 0.00000 1.12173 0.00000 -2.14541
46 4PX 0.00000 -0.03895 0.00000 0.01347 0.00000
47 4PY -0.22152 0.00000 -0.11231 0.00000 0.01102
48 4PZ -0.26748 0.00000 -0.13916 0.00000 -0.09881
49 5PX 0.00000 -0.02532 0.00000 -0.16703 0.00000
50 5PY -1.08108 0.00000 -0.22109 0.00000 1.43100
51 5PZ -1.55719 0.00000 -0.50463 0.00000 -1.06390
52 6D 0 0.46337 0.00000 0.02877 0.00000 -0.81536
53 6D+1 0.00000 0.45894 0.00000 -0.27021 0.00000
54 6D-1 0.15354 0.00000 -0.05651 0.00000 0.24740
55 6D+2 -0.38159 0.00000 -0.09427 0.00000 0.12971
56 6D-2 0.00000 0.46925 0.00000 0.19065 0.00000
57 5 C 1S 0.07477 0.00000 -0.00936 0.00000 -0.04323
58 2S 0.66202 0.00000 0.04328 0.00000 0.33111
59 3S -3.66996 0.00000 1.12173 0.00000 2.14541
60 4PX 0.00000 0.03895 0.00000 0.01347 0.00000
61 4PY -0.22152 0.00000 0.11231 0.00000 0.01102
62 4PZ 0.26748 0.00000 -0.13916 0.00000 0.09881
63 5PX 0.00000 0.02532 0.00000 -0.16703 0.00000
64 5PY -1.08108 0.00000 0.22109 0.00000 1.43100
65 5PZ 1.55719 0.00000 -0.50463 0.00000 1.06390
66 6D 0 -0.46337 0.00000 0.02877 0.00000 0.81536
67 6D+1 0.00000 -0.45894 0.00000 -0.27021 0.00000
68 6D-1 0.15354 0.00000 0.05651 0.00000 0.24740
69 6D+2 0.38159 0.00000 -0.09427 0.00000 -0.12971
70 6D-2 0.00000 0.46925 0.00000 -0.19065 0.00000
71 6 N 1S 0.00000 0.00000 0.00460 0.00000 0.00000
72 2S 0.00000 0.00000 -0.21245 0.00000 0.00000
73 3S 0.00000 0.00000 -0.12196 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 -0.03219 0.00000
75 4PY -0.12646 0.00000 0.00000 0.00000 0.09133
76 4PZ 0.00000 0.00000 0.13675 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.40820 0.00000
78 5PY -0.45339 0.00000 0.00000 0.00000 2.53785
79 5PZ 0.00000 0.00000 0.00740 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.16115 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.53748 0.00000
82 6D-1 0.11909 0.00000 0.00000 0.00000 -0.26926
83 6D+2 0.00000 0.00000 0.05896 0.00000 0.00000
84 6D-2 0.00000 0.10726 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 -0.08293 0.00000 0.00000
86 2S 0.00000 0.00000 0.82422 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.60971 0.00000
88 3PY -0.09678 0.00000 0.00000 0.00000 -0.00753
89 3PZ 0.00000 0.00000 0.57937 0.00000 0.00000
90 8 H 1S 0.09287 0.00000 0.06201 0.00000 0.06053
91 2S -0.53555 0.00000 -0.53710 0.00000 0.02925
92 3PX 0.00000 0.47962 0.00000 -0.39952 0.00000
93 3PY 0.38667 0.00000 0.28929 0.00000 0.12204
94 3PZ -0.03591 0.00000 -0.29357 0.00000 -0.17618
95 9 H 1S -0.09287 0.00000 0.06201 0.00000 -0.06053
96 2S 0.53555 0.00000 -0.53710 0.00000 -0.02925
97 3PX 0.00000 -0.47962 0.00000 -0.39952 0.00000
98 3PY 0.38667 0.00000 -0.28929 0.00000 0.12204
99 3PZ 0.03591 0.00000 -0.29357 0.00000 0.17618
100 10 H 1S -0.07933 0.00000 -0.01103 0.00000 0.12708
101 2S 0.59278 0.00000 0.08165 0.00000 0.14171
102 3PX 0.00000 -0.47242 0.00000 0.03288 0.00000
103 3PY -0.25566 0.00000 -0.12867 0.00000 -0.55389
104 3PZ -0.23858 0.00000 0.07076 0.00000 0.23297
105 11 H 1S 0.07933 0.00000 -0.01103 0.00000 -0.12708
106 2S -0.59278 0.00000 0.08165 0.00000 -0.14171
107 3PX 0.00000 0.47242 0.00000 0.03288 0.00000
108 3PY -0.25566 0.00000 0.12867 0.00000 -0.55389
109 3PZ 0.23858 0.00000 0.07076 0.00000 -0.23297
96 97 98 99 100
(A1)--V (B1)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 2.54184 2.64935 2.73361 2.77409 2.79076
1 1 C 1S -0.00583 0.00000 -0.01913 0.00000 0.00000
2 2S 0.09780 0.00000 -0.51908 0.00000 0.00000
3 3S 0.53727 0.00000 0.41246 0.00000 0.00000
4 4PX 0.00000 0.10608 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.23366 0.00000
6 4PZ 0.06574 0.00000 0.70967 0.00000 0.00000
7 5PX 0.00000 0.08734 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.24107 0.00000
9 5PZ 0.09720 0.00000 0.68065 0.00000 0.00000
10 6D 0 0.08432 0.00000 -0.52554 0.00000 0.00000
11 6D+1 0.00000 0.42211 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.56052 0.00000
13 6D+2 0.01651 0.00000 -0.31019 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.37158
15 2 C 1S 0.00032 0.00000 0.01357 -0.07206 0.00000
16 2S 0.01385 0.00000 -0.55575 -0.26218 0.00000
17 3S 0.37533 0.00000 -0.90886 3.22912 0.00000
18 4PX 0.00000 -0.03884 0.00000 0.00000 -0.04850
19 4PY 0.02776 0.00000 -0.50130 0.72297 0.00000
20 4PZ -0.01230 0.00000 0.42061 -0.08952 0.00000
21 5PX 0.00000 -0.10734 0.00000 0.00000 -0.02942
22 5PY 0.19896 0.00000 -0.23242 -0.21506 0.00000
23 5PZ 0.29810 0.00000 0.36988 0.82760 0.00000
24 6D 0 0.03519 0.00000 0.02622 0.24412 0.00000
25 6D+1 0.00000 -0.17356 0.00000 0.00000 -0.38978
26 6D-1 -0.06993 0.00000 0.25693 -0.04104 0.00000
27 6D+2 0.07636 0.00000 0.39387 -0.50604 0.00000
28 6D-2 0.00000 0.44754 0.00000 0.00000 -0.22123
29 3 C 1S 0.00032 0.00000 0.01357 0.07206 0.00000
30 2S 0.01385 0.00000 -0.55575 0.26218 0.00000
31 3S 0.37533 0.00000 -0.90886 -3.22912 0.00000
32 4PX 0.00000 -0.03884 0.00000 0.00000 0.04850
33 4PY -0.02776 0.00000 0.50130 0.72297 0.00000
34 4PZ -0.01230 0.00000 0.42061 0.08952 0.00000
35 5PX 0.00000 -0.10734 0.00000 0.00000 0.02942
36 5PY -0.19896 0.00000 0.23242 -0.21506 0.00000
37 5PZ 0.29810 0.00000 0.36988 -0.82760 0.00000
38 6D 0 0.03519 0.00000 0.02622 -0.24412 0.00000
39 6D+1 0.00000 -0.17356 0.00000 0.00000 0.38978
40 6D-1 0.06993 0.00000 -0.25693 -0.04104 0.00000
41 6D+2 0.07636 0.00000 0.39387 0.50604 0.00000
42 6D-2 0.00000 -0.44754 0.00000 0.00000 -0.22123
43 4 C 1S -0.00365 0.00000 -0.00483 0.04868 0.00000
44 2S 0.12648 0.00000 -0.10750 0.42393 0.00000
45 3S -0.51236 0.00000 -0.34214 -1.87700 0.00000
46 4PX 0.00000 0.10624 0.00000 0.00000 -0.07499
47 4PY 0.78736 0.00000 -0.03339 -0.10687 0.00000
48 4PZ 0.17132 0.00000 -0.05286 0.23893 0.00000
49 5PX 0.00000 0.19529 0.00000 0.00000 -0.02153
50 5PY 0.50437 0.00000 0.18289 0.36132 0.00000
51 5PZ 0.54677 0.00000 0.12951 1.46297 0.00000
52 6D 0 0.13668 0.00000 0.06139 -0.05728 0.00000
53 6D+1 0.00000 -0.12079 0.00000 0.00000 -0.55093
54 6D-1 0.30028 0.00000 -0.16663 0.36701 0.00000
55 6D+2 0.04828 0.00000 -0.00872 0.28688 0.00000
56 6D-2 0.00000 -0.60233 0.00000 0.00000 0.40595
57 5 C 1S -0.00365 0.00000 -0.00483 -0.04868 0.00000
58 2S 0.12648 0.00000 -0.10750 -0.42393 0.00000
59 3S -0.51236 0.00000 -0.34214 1.87700 0.00000
60 4PX 0.00000 0.10624 0.00000 0.00000 0.07499
61 4PY -0.78736 0.00000 0.03339 -0.10687 0.00000
62 4PZ 0.17132 0.00000 -0.05286 -0.23893 0.00000
63 5PX 0.00000 0.19529 0.00000 0.00000 0.02153
64 5PY -0.50437 0.00000 -0.18289 0.36132 0.00000
65 5PZ 0.54677 0.00000 0.12951 -1.46297 0.00000
66 6D 0 0.13668 0.00000 0.06139 0.05728 0.00000
67 6D+1 0.00000 -0.12079 0.00000 0.00000 0.55093
68 6D-1 -0.30028 0.00000 0.16663 0.36701 0.00000
69 6D+2 0.04828 0.00000 -0.00872 -0.28688 0.00000
70 6D-2 0.00000 0.60233 0.00000 0.00000 0.40595
71 6 N 1S -0.04169 0.00000 -0.01017 0.00000 0.00000
72 2S -0.45188 0.00000 -0.35849 0.00000 0.00000
73 3S 1.73316 0.00000 0.59933 0.00000 0.00000
74 4PX 0.00000 -0.02704 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.46181 0.00000
76 4PZ -0.05443 0.00000 0.10893 0.00000 0.00000
77 5PX 0.00000 -0.48745 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 -0.74451 0.00000
79 5PZ -0.99065 0.00000 -0.33443 0.00000 0.00000
80 6D 0 0.52903 0.00000 0.17718 0.00000 0.00000
81 6D+1 0.00000 0.86744 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.21812 0.00000
83 6D+2 -0.49047 0.00000 -0.02477 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 1.07575
85 7 H 1S -0.09492 0.00000 0.83956 0.00000 0.00000
86 2S 0.03590 0.00000 0.42912 0.00000 0.00000
87 3PX 0.00000 0.21676 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.39182 0.00000
89 3PZ -0.04375 0.00000 0.86459 0.00000 0.00000
90 8 H 1S -0.07406 0.00000 0.91144 -0.75786 0.00000
91 2S -0.04905 0.00000 0.45717 -0.20093 0.00000
92 3PX 0.00000 -0.26679 0.00000 0.00000 0.03237
93 3PY 0.04184 0.00000 -0.84970 0.58611 0.00000
94 3PZ -0.01305 0.00000 0.38829 -0.43838 0.00000
95 9 H 1S -0.07406 0.00000 0.91144 0.75786 0.00000
96 2S -0.04905 0.00000 0.45717 0.20093 0.00000
97 3PX 0.00000 -0.26679 0.00000 0.00000 -0.03237
98 3PY -0.04184 0.00000 0.84970 0.58611 0.00000
99 3PZ -0.01305 0.00000 0.38829 0.43838 0.00000
100 10 H 1S -0.57599 0.00000 0.11903 -0.13581 0.00000
101 2S -0.46761 0.00000 -0.06650 -0.28206 0.00000
102 3PX 0.00000 0.28661 0.00000 0.00000 0.00902
103 3PY 0.75235 0.00000 -0.10246 0.18166 0.00000
104 3PZ 0.28915 0.00000 -0.06450 -0.17153 0.00000
105 11 H 1S -0.57599 0.00000 0.11903 0.13581 0.00000
106 2S -0.46761 0.00000 -0.06650 0.28206 0.00000
107 3PX 0.00000 0.28661 0.00000 0.00000 -0.00902
108 3PY -0.75235 0.00000 0.10246 0.18166 0.00000
109 3PZ 0.28915 0.00000 -0.06450 0.17153 0.00000
101 102 103 104 105
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.80519 2.82216 2.91121 3.05154 3.09415
1 1 C 1S -0.13075 0.00000 -0.00794 0.00000 0.04308
2 2S -0.29427 0.00000 -0.78262 0.00000 0.71880
3 3S 7.51056 0.00000 -1.95000 0.00000 -2.56688
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.34269 0.00000 -0.52573 0.00000
6 4PZ -0.66072 0.00000 -0.29332 0.00000 -0.23718
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.31341 0.00000 2.14635 0.00000
9 5PZ 2.58233 0.00000 -1.35185 0.00000 -1.49253
10 6D 0 0.35679 0.00000 -0.04928 0.00000 0.76232
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.21840 0.00000 -1.26598 0.00000
13 6D+2 -0.94495 0.00000 0.21769 0.00000 0.41052
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.07851 0.03898 -0.06872 0.03352 -0.01860
16 2S 0.13735 0.67282 -0.40742 0.54782 0.01209
17 3S -5.29264 -1.45304 3.84971 -0.71921 2.17592
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.09708 0.31147 -0.02562 -0.36676 -0.18468
20 4PZ 0.21897 -0.14691 -0.20760 -0.32825 0.01937
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 2.26354 0.60812 -0.81546 1.04831 -1.29435
23 5PZ -0.62654 -0.64695 1.35188 1.57640 0.41240
24 6D 0 -0.73789 -0.20814 -0.15269 -0.79073 0.57895
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.07972 -0.48192 0.62801 0.38668 -0.13809
27 6D+2 0.24761 -0.04298 -0.53179 -0.40382 0.21992
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.07851 -0.03898 -0.06872 -0.03352 -0.01860
30 2S 0.13735 -0.67282 -0.40742 -0.54782 0.01209
31 3S -5.29264 1.45304 3.84971 0.71921 2.17592
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.09708 0.31147 0.02562 -0.36676 0.18468
34 4PZ 0.21897 0.14691 -0.20760 0.32825 0.01937
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -2.26354 0.60812 0.81546 1.04831 1.29435
37 5PZ -0.62654 0.64695 1.35188 -1.57640 0.41240
38 6D 0 -0.73789 0.20814 -0.15269 0.79073 0.57895
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.07972 -0.48192 -0.62801 0.38668 0.13809
41 6D+2 0.24761 0.04298 -0.53179 0.40382 0.21992
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00008 -0.03189 0.05772 0.03868 0.00672
44 2S 0.25720 0.18142 -0.09118 0.79553 -0.74488
45 3S 1.82832 1.48699 -3.73600 -0.51709 -2.29676
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.01542 0.67712 -0.02767 -0.23005 -0.16053
48 4PZ -0.50684 0.22436 -0.39568 -0.21369 -0.10103
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.63113 0.28386 0.30886 -0.84881 0.71130
51 5PZ -0.91212 -0.63841 1.20716 1.22423 0.22387
52 6D 0 0.08755 -0.17425 0.28159 0.14670 -0.19953
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.18662 0.26142 0.36359 0.12841 -0.63962
55 6D+2 -0.02148 -0.53237 0.75960 0.10846 0.31846
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00008 0.03189 0.05772 -0.03868 0.00672
58 2S 0.25720 -0.18142 -0.09118 -0.79553 -0.74488
59 3S 1.82832 -1.48699 -3.73600 0.51709 -2.29676
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.01542 0.67712 0.02767 -0.23005 0.16053
62 4PZ -0.50684 -0.22436 -0.39568 0.21369 -0.10103
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.63113 0.28386 -0.30886 -0.84881 -0.71130
65 5PZ -0.91212 0.63841 1.20716 -1.22423 0.22387
66 6D 0 0.08755 0.17425 0.28159 -0.14670 -0.19953
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.18662 0.26142 -0.36359 0.12841 0.63962
69 6D+2 -0.02148 0.53237 0.75960 -0.10846 0.31846
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00240 0.00000 -0.05248 0.00000 -0.07412
72 2S -0.11409 0.00000 0.04487 0.00000 -1.19810
73 3S -0.59147 0.00000 2.27522 0.00000 3.21159
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.14656 0.00000 0.23077 0.00000
76 4PZ 0.04419 0.00000 -0.32532 0.00000 0.13945
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.55127 0.00000 -1.49619 0.00000
79 5PZ 0.27663 0.00000 -1.20698 0.00000 -1.15301
80 6D 0 0.05063 0.00000 0.27635 0.00000 0.34674
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.08462 0.00000 0.46448 0.00000
83 6D+2 -0.16372 0.00000 -0.45248 0.00000 -0.39106
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.88118 0.00000 0.04338 0.00000 -0.72984
86 2S 0.09063 0.00000 -0.23208 0.00000 -0.40759
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.26536 0.00000 -0.72171 0.00000
89 3PZ -0.95544 0.00000 0.21410 0.00000 -0.51471
90 8 H 1S 0.16447 -0.54256 -0.10819 -0.07357 0.17796
91 2S -0.32874 -0.35156 0.14040 -0.00792 0.31178
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.39679 0.50817 -0.09177 -0.18556 0.12812
94 3PZ -0.14485 -0.20639 -0.40284 -0.50913 0.33386
95 9 H 1S 0.16447 0.54256 -0.10819 0.07357 0.17796
96 2S -0.32874 0.35156 0.14040 0.00792 0.31178
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.39679 0.50817 0.09177 -0.18556 -0.12812
99 3PZ -0.14485 0.20639 -0.40284 0.50913 0.33386
100 10 H 1S 0.14863 -0.87303 0.53047 0.03635 0.78273
101 2S 0.19367 -0.27765 0.12361 -0.00226 0.10330
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.13267 0.59510 -0.17164 0.11118 -0.66347
104 3PZ 0.11423 0.67425 -0.61640 -0.12723 -0.25306
105 11 H 1S 0.14863 0.87303 0.53047 -0.03635 0.78273
106 2S 0.19367 0.27765 0.12361 0.00226 0.10330
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.13267 0.59510 0.17164 0.11118 0.66347
109 3PZ 0.11423 -0.67425 -0.61640 0.12723 -0.25306
106 107 108 109
(B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 3.21995 3.27232 3.30283 3.91263
1 1 C 1S 0.00000 0.03426 0.00000 -0.04110
2 2S 0.00000 -0.06140 0.00000 -0.16745
3 3S 0.00000 -2.09351 0.00000 1.45257
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY -0.31558 0.00000 -0.34672 0.00000
6 4PZ 0.00000 0.38923 0.00000 -0.38348
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY -0.05174 0.00000 -0.00231 0.00000
9 5PZ 0.00000 -0.28828 0.00000 0.24923
10 6D 0 0.00000 -0.86869 0.00000 1.53789
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.39574 0.00000 0.23902 0.00000
13 6D+2 0.00000 -0.10610 0.00000 0.58601
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02139 -0.01594 0.01639 0.03890
16 2S -0.16155 0.25713 -0.24406 0.20345
17 3S 0.53241 1.48008 -0.91530 -1.43726
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY 0.04275 0.20155 -0.29710 -0.35526
20 4PZ -0.36768 0.28762 0.26761 0.17798
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY -0.19626 -0.58441 -0.19007 0.07787
23 5PZ 0.10805 0.11598 -0.05165 -0.11845
24 6D 0 -0.34157 -0.07039 0.21099 0.63742
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.18598 -0.33919 1.02007 1.24697
27 6D+2 -0.35249 -0.30857 0.45860 0.63794
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.02139 -0.01594 -0.01639 0.03890
30 2S 0.16155 0.25713 0.24406 0.20345
31 3S -0.53241 1.48008 0.91530 -1.43726
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY 0.04275 -0.20155 -0.29710 0.35526
34 4PZ 0.36768 0.28762 -0.26761 0.17798
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.19626 0.58441 -0.19007 -0.07787
37 5PZ -0.10805 0.11598 0.05165 -0.11845
38 6D 0 0.34157 -0.07039 -0.21099 0.63742
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.18598 0.33919 1.02007 -1.24697
41 6D+2 0.35249 -0.30857 -0.45860 0.63794
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02239 0.03212 -0.02359 -0.00084
44 2S -0.26024 -0.24266 0.08708 -0.08289
45 3S -1.26578 -1.52178 0.91966 0.63098
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.46087 0.33507 0.40324 0.17758
48 4PZ -0.47230 -0.20163 0.28433 0.19053
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY 0.48794 0.72294 0.22275 0.19391
51 5PZ -0.32211 0.01632 -0.07580 -0.23168
52 6D 0 0.56830 -0.66622 0.00408 -0.39375
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.37718 0.19263 1.13367 1.13317
55 6D+2 0.51188 -0.03281 -0.34186 -0.24214
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.02239 0.03212 0.02359 -0.00084
58 2S 0.26024 -0.24266 -0.08708 -0.08289
59 3S 1.26578 -1.52178 -0.91966 0.63098
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.46087 -0.33507 0.40324 -0.17758
62 4PZ 0.47230 -0.20163 -0.28433 0.19053
63 5PX 0.00000 0.00000 0.00000 0.00000
64 5PY 0.48794 -0.72294 0.22275 -0.19391
65 5PZ 0.32211 0.01632 0.07580 -0.23168
66 6D 0 -0.56830 -0.66622 -0.00408 -0.39375
67 6D+1 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.37718 -0.19263 1.13367 -1.13317
69 6D+2 -0.51188 -0.03281 0.34186 -0.24214
70 6D-2 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 -0.06936 0.00000 -0.00117
72 2S 0.00000 -0.66905 0.00000 0.38904
73 3S 0.00000 2.86559 0.00000 0.32925
74 4PX 0.00000 0.00000 0.00000 0.00000
75 4PY 0.34046 0.00000 0.41053 0.00000
76 4PZ 0.00000 0.02281 0.00000 -0.08005
77 5PX 0.00000 0.00000 0.00000 0.00000
78 5PY 1.48427 0.00000 0.14827 0.00000
79 5PZ 0.00000 -0.52186 0.00000 0.26132
80 6D 0 0.00000 -0.62700 0.00000 -0.69842
81 6D+1 0.00000 0.00000 0.00000 0.00000
82 6D-1 -1.29339 0.00000 -0.10638 0.00000
83 6D+2 0.00000 -0.89029 0.00000 -0.50401
84 6D-2 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.89264 0.00000 -1.15525
86 2S 0.00000 0.15825 0.00000 -0.05302
87 3PX 0.00000 0.00000 0.00000 0.00000
88 3PY -0.14499 0.00000 0.19705 0.00000
89 3PZ 0.00000 0.61885 0.00000 -0.68825
90 8 H 1S -0.19389 -0.42709 1.00985 1.10681
91 2S -0.03656 0.02464 0.19643 0.07964
92 3PX 0.00000 0.00000 0.00000 0.00000
93 3PY 0.05397 0.26634 -0.66788 -0.55967
94 3PZ -0.26507 -0.20627 0.20331 0.31931
95 9 H 1S 0.19389 -0.42709 -1.00985 1.10681
96 2S 0.03656 0.02464 -0.19643 0.07964
97 3PX 0.00000 0.00000 0.00000 0.00000
98 3PY 0.05397 -0.26634 -0.66788 0.55967
99 3PZ 0.26507 -0.20627 -0.20331 0.31931
100 10 H 1S 0.11538 -0.05416 -1.03653 -0.76106
101 2S -0.00218 -0.02505 -0.22335 -0.07761
102 3PX 0.00000 0.00000 0.00000 0.00000
103 3PY 0.13030 -0.20222 0.68975 0.36784
104 3PZ -0.28443 0.27036 0.24657 0.22704
105 11 H 1S -0.11538 -0.05416 1.03653 -0.76106
106 2S 0.00218 -0.02505 0.22335 -0.07761
107 3PX 0.00000 0.00000 0.00000 0.00000
108 3PY 0.13030 0.20222 0.68975 -0.36784
109 3PZ 0.28443 0.27036 -0.24657 0.22704
Beta Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -15.56578 -11.27652 -11.27651 -11.26189 -11.24422
1 1 C 1S -0.00005 0.00000 0.00069 0.99609 0.00000
2 2S -0.00038 0.00000 -0.00031 0.01820 0.00000
3 3S 0.00509 0.00000 0.00638 -0.00932 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00003 0.00000 0.00000 -0.00009
6 4PZ -0.00006 0.00000 0.00005 -0.00009 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00237 0.00000 0.00000 0.00183
9 5PZ 0.00239 0.00000 0.00314 -0.00156 0.00000
10 6D 0 0.00015 0.00000 0.00016 0.00050 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00012 0.00000 0.00000 -0.00015
13 6D+2 -0.00003 0.00000 -0.00022 -0.00045 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00004 0.01319 0.01282 0.03389 0.70505
16 2S 0.00017 0.00003 0.00034 0.00031 0.01307
17 3S -0.00408 0.00178 -0.00410 0.00171 -0.00691
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00003 -0.00004 -0.00002 0.00005 0.00000
20 4PZ -0.00009 -0.00005 -0.00007 0.00002 -0.00004
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00285 0.00091 0.00314 -0.00132 0.00144
23 5PZ -0.00088 0.00286 -0.00053 -0.00053 -0.00010
24 6D 0 -0.00003 -0.00013 -0.00023 -0.00009 0.00015
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00023 0.00000 -0.00001 0.00000 -0.00009
27 6D+2 0.00001 0.00021 0.00031 0.00034 -0.00033
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00004 -0.01319 0.01282 0.03389 -0.70505
30 2S 0.00017 -0.00003 0.00034 0.00031 -0.01307
31 3S -0.00408 -0.00178 -0.00410 0.00171 0.00691
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00003 -0.00004 0.00002 -0.00005 0.00000
34 4PZ -0.00009 0.00005 -0.00007 0.00002 0.00004
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00285 0.00091 -0.00314 0.00132 0.00144
37 5PZ -0.00088 -0.00286 -0.00053 -0.00053 0.00010
38 6D 0 -0.00003 0.00013 -0.00023 -0.00009 -0.00015
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00023 0.00000 0.00001 0.00000 -0.00009
41 6D+2 0.00001 -0.00021 0.00031 0.00034 0.00033
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00009 0.70508 0.70501 -0.00119 -0.01343
44 2S 0.00012 0.01290 0.01257 -0.00012 -0.00040
45 3S 0.00452 -0.00573 -0.00063 0.00051 0.00164
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00001 -0.00027 -0.00035 0.00000 -0.00003
48 4PZ -0.00002 0.00017 0.00023 0.00001 0.00003
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00285 -0.00041 -0.00264 -0.00002 -0.00056
51 5PZ -0.00073 0.00320 -0.00075 -0.00041 -0.00067
52 6D 0 0.00010 0.00030 0.00027 0.00007 -0.00018
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00062 -0.00007 -0.00012 0.00008 -0.00005
55 6D+2 0.00020 -0.00036 -0.00068 -0.00008 0.00021
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00009 -0.70508 0.70501 -0.00119 0.01343
58 2S 0.00012 -0.01290 0.01257 -0.00012 0.00040
59 3S 0.00452 0.00573 -0.00063 0.00051 -0.00164
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00001 -0.00027 0.00035 0.00000 -0.00003
62 4PZ -0.00002 -0.00017 0.00023 0.00001 -0.00003
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00285 -0.00041 0.00264 0.00002 -0.00056
65 5PZ -0.00073 -0.00320 -0.00075 -0.00041 0.00067
66 6D 0 0.00010 -0.00030 0.00027 0.00007 0.00018
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00062 -0.00007 0.00012 -0.00008 -0.00005
69 6D+2 0.00020 0.00036 -0.00068 -0.00008 -0.00021
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.99734 0.00000 -0.00030 0.00001 0.00000
72 2S 0.01739 0.00000 0.00101 -0.00001 0.00000
73 3S -0.01040 0.00000 -0.00511 -0.00008 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00025 0.00000 0.00000 0.00002
76 4PZ -0.00217 0.00000 -0.00006 0.00001 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.00245 0.00000 0.00000 -0.00009
79 5PZ 0.00325 0.00000 0.00220 0.00018 0.00000
80 6D 0 0.00001 0.00000 -0.00010 -0.00002 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00016 0.00000 0.00000 -0.00004
83 6D+2 -0.00035 0.00000 0.00054 -0.00001 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00008 0.00000 -0.00006 -0.00054 0.00000
86 2S 0.00055 0.00000 0.00080 0.00086 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.00005 0.00000 0.00000 -0.00003
89 3PZ -0.00010 0.00000 -0.00012 -0.00058 0.00000
90 8 H 1S -0.00009 0.00004 -0.00005 0.00015 -0.00036
91 2S -0.00078 0.00020 -0.00071 0.00036 0.00051
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00012 -0.00012 -0.00016 -0.00012 0.00034
94 3PZ -0.00002 -0.00002 0.00009 0.00007 -0.00020
95 9 H 1S -0.00009 -0.00004 -0.00005 0.00015 0.00036
96 2S -0.00078 -0.00020 -0.00071 0.00036 -0.00051
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.00012 -0.00012 0.00016 0.00012 0.00034
99 3PZ -0.00002 0.00002 0.00009 0.00007 0.00020
100 10 H 1S -0.00013 -0.00035 -0.00014 -0.00005 0.00012
101 2S 0.00063 0.00028 0.00154 0.00014 0.00023
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00023 0.00036 0.00039 0.00003 -0.00008
104 3PZ -0.00005 0.00002 0.00018 0.00001 -0.00007
105 11 H 1S -0.00013 0.00035 -0.00014 -0.00005 -0.00012
106 2S 0.00063 -0.00028 0.00154 0.00014 -0.00023
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY -0.00023 0.00036 -0.00039 -0.00003 -0.00008
109 3PZ -0.00005 -0.00002 0.00018 0.00001 0.00007
6 7 8 9 10
(A1)--O (A1)--O (A1)--O (B2)--O (A1)--O
Eigenvalues -- -11.24417 -1.25702 -1.08942 -1.03313 -0.85743
1 1 C 1S -0.04845 -0.03715 -0.14110 0.00000 -0.11024
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11 12 13 14 15
(B2)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -0.85449 -0.71941 -0.65771 -0.65177 -0.59580
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16 17 18 19 20
(A1)--O (B1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -0.57394 -0.53841 -0.51673 -0.41437 -0.38059
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98 3PY 0.00358 0.00000 0.00622 -0.00416 0.00000
99 3PZ -0.00580 0.00000 0.00859 0.00250 0.00000
100 10 H 1S 0.09546 0.00000 0.19557 -0.11678 0.00000
101 2S 0.03831 0.00000 0.08991 -0.04344 0.00000
102 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338
103 3PY -0.00510 0.00000 -0.00706 0.00800 0.00000
104 3PZ -0.00424 0.00000 -0.00813 -0.00439 0.00000
105 11 H 1S 0.09546 0.00000 -0.19557 -0.11678 0.00000
106 2S 0.03831 0.00000 -0.08991 -0.04344 0.00000
107 3PX 0.00000 0.00757 0.00000 0.00000 -0.00338
108 3PY 0.00510 0.00000 -0.00706 -0.00800 0.00000
109 3PZ -0.00424 0.00000 0.00813 -0.00439 0.00000
21 22 23 24 25
(A2)--O (B1)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- -0.34533 0.11721 0.13162 0.18316 0.21462
1 1 C 1S 0.00000 0.00000 0.00000 0.04556 0.00000
2 2S 0.00000 0.00000 0.00000 -0.03696 0.00000
3 3S 0.00000 0.00000 0.00000 -0.94266 0.00000
4 4PX 0.00000 0.33369 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.00246
6 4PZ 0.00000 0.00000 0.00000 0.14611 0.00000
7 5PX 0.00000 0.62039 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.21262
9 5PZ 0.00000 0.00000 0.00000 0.44940 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00089 0.00000
11 6D+1 0.00000 -0.01119 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00234
13 6D+2 0.00000 0.00000 0.00000 0.01058 0.00000
14 6D-2 0.03181 0.00000 -0.03953 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 0.03659 0.03556
16 2S 0.00000 0.00000 0.00000 -0.03407 -0.02584
17 3S 0.00000 0.00000 0.00000 -0.63167 -0.99327
18 4PX 0.28636 -0.14768 -0.26477 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 -0.10201 -0.13141
20 4PZ 0.00000 0.00000 0.00000 0.06698 0.06344
21 5PX 0.23545 -0.30136 -0.49946 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 -0.39139 -0.57221
23 5PZ 0.00000 0.00000 0.00000 0.19507 0.38908
24 6D 0 0.00000 0.00000 0.00000 -0.00468 0.00235
25 6D+1 0.01899 -0.03068 0.02351 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00412 0.00623
27 6D+2 0.00000 0.00000 0.00000 0.00266 0.01042
28 6D-2 -0.00312 -0.02110 0.00133 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.00000 0.03659 -0.03556
30 2S 0.00000 0.00000 0.00000 -0.03407 0.02584
31 3S 0.00000 0.00000 0.00000 -0.63167 0.99327
32 4PX -0.28636 -0.14768 0.26477 0.00000 0.00000
33 4PY 0.00000 0.00000 0.00000 0.10201 -0.13141
34 4PZ 0.00000 0.00000 0.00000 0.06698 -0.06344
35 5PX -0.23545 -0.30136 0.49946 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.39139 -0.57221
37 5PZ 0.00000 0.00000 0.00000 0.19507 -0.38908
38 6D 0 0.00000 0.00000 0.00000 -0.00468 -0.00235
39 6D+1 -0.01899 -0.03068 -0.02351 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00000 0.00412 0.00623
41 6D+2 0.00000 0.00000 0.00000 0.00266 -0.01042
42 6D-2 -0.00312 0.02110 0.00133 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.02980 0.02079
44 2S 0.00000 0.00000 0.00000 -0.03086 -0.01310
45 3S 0.00000 0.00000 0.00000 -0.48846 -0.71765
46 4PX 0.27816 -0.17501 0.29192 0.00000 0.00000
47 4PY 0.00000 0.00000 0.00000 -0.05628 -0.11465
48 4PZ 0.00000 0.00000 0.00000 -0.03423 -0.06642
49 5PX 0.21337 -0.23287 0.51332 0.00000 0.00000
50 5PY 0.00000 0.00000 0.00000 -0.11036 -0.36522
51 5PZ 0.00000 0.00000 0.00000 -0.07958 -0.35063
52 6D 0 0.00000 0.00000 0.00000 -0.00407 -0.00145
53 6D+1 -0.01866 0.02694 0.02271 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00000 0.00701 -0.00222
55 6D+2 0.00000 0.00000 0.00000 0.00519 0.00876
56 6D-2 -0.00255 -0.02505 -0.00374 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 0.00000 0.02980 -0.02079
58 2S 0.00000 0.00000 0.00000 -0.03086 0.01310
59 3S 0.00000 0.00000 0.00000 -0.48846 0.71765
60 4PX -0.27816 -0.17501 -0.29192 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.05628 -0.11465
62 4PZ 0.00000 0.00000 0.00000 -0.03423 0.06642
63 5PX -0.21337 -0.23287 -0.51332 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.11036 -0.36522
65 5PZ 0.00000 0.00000 0.00000 -0.07958 0.35063
66 6D 0 0.00000 0.00000 0.00000 -0.00407 0.00145
67 6D+1 0.01866 0.02694 -0.02271 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.00701 -0.00222
69 6D+2 0.00000 0.00000 0.00000 0.00519 -0.00876
70 6D-2 -0.00255 0.02505 -0.00374 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00525 0.00000
72 2S 0.00000 0.00000 0.00000 -0.01938 0.00000
73 3S 0.00000 0.00000 0.00000 0.03713 0.00000
74 4PX 0.00000 0.31035 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.01252
76 4PZ 0.00000 0.00000 0.00000 0.03870 0.00000
77 5PX 0.00000 0.43904 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.11017
79 5PZ 0.00000 0.00000 0.00000 0.07115 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00439 0.00000
81 6D+1 0.00000 -0.00387 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00583
83 6D+2 0.00000 0.00000 0.00000 0.00446 0.00000
84 6D-2 0.02195 0.00000 0.03030 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.03366 0.00000
86 2S 0.00000 0.00000 0.00000 1.17045 0.00000
87 3PX 0.00000 0.01750 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00188
89 3PZ 0.00000 0.00000 0.00000 0.01468 0.00000
90 8 H 1S 0.00000 0.00000 0.00000 0.02680 0.00487
91 2S 0.00000 0.00000 0.00000 0.97324 1.31424
92 3PX 0.01072 -0.00688 -0.01450 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 -0.00920 -0.01871
94 3PZ 0.00000 0.00000 0.00000 0.00585 0.00807
95 9 H 1S 0.00000 0.00000 0.00000 0.02680 -0.00487
96 2S 0.00000 0.00000 0.00000 0.97324 -1.31424
97 3PX -0.01072 -0.00688 0.01450 0.00000 0.00000
98 3PY 0.00000 0.00000 0.00000 0.00920 -0.01871
99 3PZ 0.00000 0.00000 0.00000 0.00585 -0.00807
100 10 H 1S 0.00000 0.00000 0.00000 0.01584 0.00544
101 2S 0.00000 0.00000 0.00000 0.53022 0.98725
102 3PX 0.00984 -0.01080 0.01498 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 -0.00513 -0.01400
104 3PZ 0.00000 0.00000 0.00000 -0.00291 -0.00728
105 11 H 1S 0.00000 0.00000 0.00000 0.01584 -0.00544
106 2S 0.00000 0.00000 0.00000 0.53022 -0.98725
107 3PX -0.00984 -0.01080 -0.01498 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00513 -0.01400
109 3PZ 0.00000 0.00000 0.00000 -0.00291 0.00728
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.22924 0.25352 0.26092 0.34171 0.38308
1 1 C 1S 0.04743 0.00000 -0.04651 0.00000 -0.06330
2 2S -0.05281 0.00000 0.12524 0.00000 0.06148
3 3S -1.16659 0.00000 -0.42944 0.00000 1.93293
4 4PX 0.00000 0.00000 0.00000 -0.22263 0.00000
5 4PY 0.00000 -0.03551 0.00000 0.00000 0.00000
6 4PZ 0.14115 0.00000 -0.06083 0.00000 0.15086
7 5PX 0.00000 0.00000 0.00000 -0.72208 0.00000
8 5PY 0.00000 -0.13056 0.00000 0.00000 0.00000
9 5PZ 0.98170 0.00000 -1.58196 0.00000 1.45880
10 6D 0 -0.01927 0.00000 0.00468 0.00000 0.00009
11 6D+1 0.00000 0.00000 0.00000 0.01531 0.00000
12 6D-1 0.00000 0.01385 0.00000 0.00000 0.00000
13 6D+2 -0.00313 0.00000 0.02076 0.00000 -0.03011
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00900 -0.04375 0.03831 0.00000 0.01893
16 2S 0.01608 0.06581 -0.10987 0.00000 0.04436
17 3S -0.02739 0.69373 0.30053 0.00000 -1.39731
18 4PX 0.00000 0.00000 0.00000 0.24100 0.00000
19 4PY -0.01190 0.05952 -0.06491 0.00000 0.03734
20 4PZ -0.02305 -0.02104 0.05162 0.00000 0.01882
21 5PX 0.00000 0.00000 0.00000 0.72853 0.00000
22 5PY -0.03984 0.81289 -1.35015 0.00000 0.82599
23 5PZ -0.30583 -0.23021 0.76824 0.00000 0.17894
24 6D 0 0.00209 -0.01092 0.01122 0.00000 -0.01491
25 6D+1 0.00000 0.00000 0.00000 -0.01009 0.00000
26 6D-1 -0.00143 -0.00860 0.01731 0.00000 0.01540
27 6D+2 0.00193 -0.00717 -0.01391 0.00000 0.00310
28 6D-2 0.00000 0.00000 0.00000 0.01502 0.00000
29 3 C 1S -0.00900 0.04375 0.03831 0.00000 0.01893
30 2S 0.01608 -0.06581 -0.10987 0.00000 0.04436
31 3S -0.02739 -0.69373 0.30053 0.00000 -1.39731
32 4PX 0.00000 0.00000 0.00000 0.24100 0.00000
33 4PY 0.01190 0.05952 0.06491 0.00000 -0.03734
34 4PZ -0.02305 0.02104 0.05162 0.00000 0.01882
35 5PX 0.00000 0.00000 0.00000 0.72853 0.00000
36 5PY 0.03984 0.81289 1.35015 0.00000 -0.82599
37 5PZ -0.30583 0.23021 0.76824 0.00000 0.17894
38 6D 0 0.00209 0.01092 0.01122 0.00000 -0.01491
39 6D+1 0.00000 0.00000 0.00000 -0.01009 0.00000
40 6D-1 0.00143 -0.00860 -0.01731 0.00000 -0.01540
41 6D+2 0.00193 0.00717 -0.01391 0.00000 0.00310
42 6D-2 0.00000 0.00000 0.00000 -0.01502 0.00000
43 4 C 1S -0.04720 0.04671 -0.02960 0.00000 0.03991
44 2S 0.04506 -0.07816 0.05587 0.00000 -0.02968
45 3S 1.02737 -0.70703 -0.25924 0.00000 -0.71033
46 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000
47 4PY 0.08702 -0.10430 0.06532 0.00000 0.08526
48 4PZ 0.09046 -0.02797 0.02509 0.00000 -0.00233
49 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000
50 5PY 0.53302 -0.98598 0.77524 0.00000 0.84928
51 5PZ 0.30571 -0.32486 0.49202 0.00000 -0.69118
52 6D 0 0.00651 0.01127 -0.01116 0.00000 0.00828
53 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000
54 6D-1 0.01369 -0.01498 0.00933 0.00000 -0.00237
55 6D+2 -0.00416 0.00426 0.00827 0.00000 -0.00241
56 6D-2 0.00000 0.00000 0.00000 -0.01863 0.00000
57 5 C 1S -0.04720 -0.04671 -0.02960 0.00000 0.03991
58 2S 0.04506 0.07816 0.05587 0.00000 -0.02968
59 3S 1.02737 0.70703 -0.25924 0.00000 -0.71033
60 4PX 0.00000 0.00000 0.00000 -0.22494 0.00000
61 4PY -0.08702 -0.10430 -0.06532 0.00000 -0.08526
62 4PZ 0.09046 0.02797 0.02509 0.00000 -0.00233
63 5PX 0.00000 0.00000 0.00000 -0.67144 0.00000
64 5PY -0.53302 -0.98598 -0.77524 0.00000 -0.84928
65 5PZ 0.30571 0.32486 0.49202 0.00000 -0.69118
66 6D 0 0.00651 -0.01127 -0.01116 0.00000 0.00828
67 6D+1 0.00000 0.00000 0.00000 -0.00554 0.00000
68 6D-1 -0.01369 -0.01498 -0.00933 0.00000 0.00237
69 6D+2 -0.00416 -0.00426 0.00827 0.00000 -0.00241
70 6D-2 0.00000 0.00000 0.00000 0.01863 0.00000
71 6 N 1S 0.00949 0.00000 -0.01203 0.00000 -0.11480
72 2S -0.03035 0.00000 -0.05269 0.00000 0.09968
73 3S 0.02868 0.00000 0.68887 0.00000 2.24451
74 4PX 0.00000 0.00000 0.00000 0.28289 0.00000
75 4PY 0.00000 0.04436 0.00000 0.00000 0.00000
76 4PZ 0.03211 0.00000 0.04332 0.00000 -0.09490
77 5PX 0.00000 0.00000 0.00000 0.56952 0.00000
78 5PY 0.00000 -0.02835 0.00000 0.00000 0.00000
79 5PZ -0.07495 0.00000 -0.24537 0.00000 -0.58017
80 6D 0 -0.00822 0.00000 -0.00324 0.00000 0.00372
81 6D+1 0.00000 0.00000 0.00000 -0.00145 0.00000
82 6D-1 0.00000 0.00826 0.00000 0.00000 0.00000
83 6D+2 -0.00856 0.00000 -0.01127 0.00000 -0.02288
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00750 0.00000 -0.03332 0.00000 -0.00818
86 2S 1.65138 0.00000 -1.65093 0.00000 0.92177
87 3PX 0.00000 0.00000 0.00000 -0.01933 0.00000
88 3PY 0.00000 -0.00915 0.00000 0.00000 0.00000
89 3PZ 0.02455 0.00000 -0.00561 0.00000 0.00039
90 8 H 1S -0.00164 -0.00023 0.02691 0.00000 -0.05017
91 2S -0.13071 -1.24011 1.68567 0.00000 -0.30017
92 3PX 0.00000 0.00000 0.00000 0.02204 0.00000
93 3PY -0.00128 0.01436 -0.00666 0.00000 0.00068
94 3PZ -0.00192 -0.00499 0.00650 0.00000 0.02107
95 9 H 1S -0.00164 0.00023 0.02691 0.00000 -0.05017
96 2S -0.13071 1.24011 1.68567 0.00000 -0.30017
97 3PX 0.00000 0.00000 0.00000 0.02204 0.00000
98 3PY 0.00128 0.01436 0.00666 0.00000 -0.00068
99 3PZ -0.00192 0.00499 0.00650 0.00000 0.02107
100 10 H 1S -0.00586 0.01008 -0.02849 0.00000 0.01784
101 2S -1.27169 1.53259 -1.02023 0.00000 -0.07197
102 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000
103 3PY 0.01301 -0.01553 0.00421 0.00000 0.00724
104 3PZ 0.01427 -0.01016 -0.00291 0.00000 -0.01279
105 11 H 1S -0.00586 -0.01008 -0.02849 0.00000 0.01784
106 2S -1.27169 -1.53259 -1.02023 0.00000 -0.07197
107 3PX 0.00000 0.00000 0.00000 -0.01994 0.00000
108 3PY -0.01301 -0.01553 -0.00421 0.00000 -0.00724
109 3PZ 0.01427 0.01016 -0.00291 0.00000 -0.01279
31 32 33 34 35
(B2)--V (A1)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 0.43561 0.46716 0.47308 0.55242 0.57645
1 1 C 1S 0.00000 -0.06346 0.00000 0.00000 -0.07803
2 2S 0.00000 0.02242 0.00000 0.00000 -0.11479
3 3S 0.00000 3.46490 0.00000 0.00000 4.22088
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.08992 0.00000 -0.24860 -0.01687 0.00000
6 4PZ 0.00000 0.12225 0.00000 0.00000 -0.02735
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -2.05135 0.00000 -0.84579 3.50370 0.00000
9 5PZ 0.00000 1.18989 0.00000 0.00000 2.66859
10 6D 0 0.00000 0.06839 0.00000 0.00000 -0.10442
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02229 0.00000 -0.01428 -0.00415 0.00000
13 6D+2 0.00000 -0.00844 0.00000 0.00000 -0.02507
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.07414 0.01277 0.02215 -0.00026 0.08272
16 2S 0.05183 -0.03005 -0.02236 -0.03835 -0.16629
17 3S 3.01947 -0.01766 -0.21050 -0.16984 -3.72460
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.16930 0.06617 0.02202 0.13428 0.04317
20 4PZ 0.01686 0.09003 0.00488 0.19747 -0.15355
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -1.21696 1.49641 0.01419 1.38555 2.45510
23 5PZ 0.65999 1.59422 -1.59205 2.61925 -1.09228
24 6D 0 0.00318 -0.02944 -0.00604 0.02555 -0.01751
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00807 -0.03600 -0.04828 0.01091 0.03779
27 6D+2 -0.02842 -0.02137 0.00208 0.03821 0.10556
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.07414 0.01277 -0.02215 0.00026 0.08272
30 2S -0.05183 -0.03005 0.02236 0.03835 -0.16629
31 3S -3.01947 -0.01766 0.21050 0.16984 -3.72460
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.16930 -0.06617 0.02202 0.13428 -0.04317
34 4PZ -0.01686 0.09003 -0.00488 -0.19747 -0.15355
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.21696 -1.49641 0.01419 1.38555 -2.45510
37 5PZ -0.65999 1.59422 1.59205 -2.61925 -1.09228
38 6D 0 -0.00318 -0.02944 0.00604 -0.02555 -0.01751
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00807 0.03600 -0.04828 0.01091 -0.03779
41 6D+2 0.02842 -0.02137 -0.00208 -0.03821 0.10556
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.03825 0.01286 -0.06637 0.02093 -0.05930
44 2S -0.02426 -0.04920 0.06225 -0.10957 -0.20130
45 3S -0.95707 -0.75617 2.56165 -0.72237 2.89535
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.01980 -0.03267 -0.09433 0.15728 0.08068
48 4PZ 0.09923 0.20121 -0.11610 -0.07392 -0.01780
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.23069 -0.78197 -1.23110 -1.50916 -1.33762
51 5PZ 1.67826 1.30626 -0.13790 2.64332 -1.28140
52 6D 0 -0.00858 -0.01305 0.01615 0.01275 -0.04807
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.02156 0.00083 0.01813 -0.08406 -0.08686
55 6D+2 -0.00067 -0.00287 -0.02041 -0.00651 0.03225
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.03825 0.01286 0.06637 -0.02093 -0.05930
58 2S 0.02426 -0.04920 -0.06225 0.10957 -0.20130
59 3S 0.95707 -0.75617 -2.56165 0.72237 2.89535
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.01980 0.03267 -0.09433 0.15728 -0.08068
62 4PZ -0.09923 0.20121 0.11610 0.07392 -0.01780
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.23069 0.78197 -1.23110 -1.50916 1.33762
65 5PZ -1.67826 1.30626 0.13790 -2.64332 -1.28140
66 6D 0 0.00858 -0.01305 -0.01615 -0.01275 -0.04807
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.02156 -0.00083 0.01813 -0.08406 0.08686
69 6D+2 0.00067 -0.00287 0.02041 0.00651 0.03225
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.06343 0.00000 0.00000 0.05974
72 2S 0.00000 -0.04063 0.00000 0.00000 0.01530
73 3S 0.00000 -1.61743 0.00000 0.00000 -2.06125
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.07081 0.00000 -0.26076 -0.04307 0.00000
76 4PZ 0.00000 -0.04584 0.00000 0.00000 -0.01515
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.45541 0.00000 -1.29658 -1.42853 0.00000
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80 6D 0 0.00000 -0.01020 0.00000 0.00000 -0.01986
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.02434 0.00000 0.01402 0.09544 0.00000
83 6D+2 0.00000 -0.00007 0.00000 0.00000 0.06520
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.23625 0.00000 0.00000 -0.29647
86 2S 0.00000 0.40830 0.00000 0.00000 1.13310
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.02821 0.00000 0.01704 0.00280 0.00000
89 3PZ 0.00000 -0.03973 0.00000 0.00000 0.05412
90 8 H 1S 0.09295 0.16394 0.11286 -0.13200 -0.16843
91 2S 0.75883 -0.34722 -0.42477 0.15094 -0.89185
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.01534 0.02706 0.00521 -0.03396 -0.03435
94 3PZ -0.00182 0.00052 -0.03249 -0.01718 0.01536
95 9 H 1S -0.09295 0.16394 -0.11286 0.13200 -0.16843
96 2S -0.75883 -0.34722 0.42477 -0.15094 -0.89185
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.01534 -0.02706 0.00521 -0.03396 0.03435
99 3PZ 0.00182 0.00052 0.03249 0.01718 0.01536
100 10 H 1S 0.06716 -0.03297 0.09085 -0.17325 -0.24629
101 2S -0.70429 -0.23808 0.36482 -0.16457 0.58690
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00556 -0.00267 0.01094 -0.01407 -0.02198
104 3PZ 0.01187 0.00171 0.01765 -0.02371 -0.04435
105 11 H 1S -0.06716 -0.03297 -0.09085 0.17325 -0.24629
106 2S 0.70429 -0.23808 -0.36482 0.16457 0.58690
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00556 0.00267 0.01094 -0.01407 0.02198
109 3PZ -0.01187 0.00171 -0.01765 0.02371 -0.04435
36 37 38 39 40
(A1)--V (B1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.63740 0.66677 0.68756 0.71819 0.72450
1 1 C 1S 0.01794 0.00000 0.00000 0.00000 0.00158
2 2S -0.02929 0.00000 0.00000 0.00000 0.59587
3 3S -1.65375 0.00000 0.00000 0.00000 0.15865
4 4PX 0.00000 0.46377 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.33560 0.00000 0.00000
6 4PZ -0.03124 0.00000 0.00000 0.00000 0.27594
7 5PX 0.00000 -0.35295 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.87648 0.00000 0.00000
9 5PZ -1.51953 0.00000 0.00000 0.00000 0.02069
10 6D 0 -0.13799 0.00000 0.00000 0.00000 0.03290
11 6D+1 0.00000 0.06105 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00129 0.00000 0.00000
13 6D+2 0.02992 0.00000 0.00000 0.00000 -0.13716
14 6D-2 0.00000 0.00000 0.00000 -0.09034 0.00000
15 2 C 1S -0.07697 0.00000 0.04130 0.00000 0.03277
16 2S 0.03341 0.00000 -0.19650 0.00000 0.36880
17 3S 2.79136 0.00000 -0.15295 0.00000 -0.49632
18 4PX 0.00000 0.41129 0.00000 -0.48596 0.00000
19 4PY 0.05797 0.00000 -0.08001 0.00000 -0.24262
20 4PZ 0.08329 0.00000 -0.33954 0.00000 -0.07459
21 5PX 0.00000 -0.28838 0.00000 0.52501 0.00000
22 5PY -1.17816 0.00000 1.11934 0.00000 0.62784
23 5PZ 1.46145 0.00000 1.24788 0.00000 0.03309
24 6D 0 0.02081 0.00000 0.03988 0.00000 0.09970
25 6D+1 0.00000 0.03195 0.00000 -0.07592 0.00000
26 6D-1 0.09556 0.00000 0.01735 0.00000 0.00898
27 6D+2 0.09094 0.00000 -0.01311 0.00000 -0.09617
28 6D-2 0.00000 -0.05747 0.00000 0.05201 0.00000
29 3 C 1S -0.07697 0.00000 -0.04130 0.00000 0.03277
30 2S 0.03341 0.00000 0.19650 0.00000 0.36880
31 3S 2.79136 0.00000 0.15295 0.00000 -0.49632
32 4PX 0.00000 0.41129 0.00000 0.48596 0.00000
33 4PY -0.05797 0.00000 -0.08001 0.00000 0.24262
34 4PZ 0.08329 0.00000 0.33954 0.00000 -0.07459
35 5PX 0.00000 -0.28838 0.00000 -0.52501 0.00000
36 5PY 1.17816 0.00000 1.11934 0.00000 -0.62784
37 5PZ 1.46145 0.00000 -1.24788 0.00000 0.03309
38 6D 0 0.02081 0.00000 -0.03988 0.00000 0.09970
39 6D+1 0.00000 0.03195 0.00000 0.07592 0.00000
40 6D-1 -0.09556 0.00000 0.01735 0.00000 -0.00898
41 6D+2 0.09094 0.00000 0.01311 0.00000 -0.09617
42 6D-2 0.00000 0.05747 0.00000 0.05201 0.00000
43 4 C 1S 0.02456 0.00000 -0.07130 0.00000 -0.03827
44 2S 0.12669 0.00000 -0.03033 0.00000 0.35039
45 3S -2.25240 0.00000 0.64953 0.00000 -0.07441
46 4PX 0.00000 0.44426 0.00000 -0.46081 0.00000
47 4PY -0.11106 0.00000 -0.06943 0.00000 0.00785
48 4PZ 0.16258 0.00000 0.10351 0.00000 -0.21921
49 5PX 0.00000 -0.39781 0.00000 0.47755 0.00000
50 5PY 0.56418 0.00000 -1.24610 0.00000 -0.33747
51 5PZ 1.59899 0.00000 0.78488 0.00000 0.27852
52 6D 0 0.01698 0.00000 -0.12011 0.00000 -0.00959
53 6D+1 0.00000 -0.04614 0.00000 0.07705 0.00000
54 6D-1 -0.09287 0.00000 -0.01421 0.00000 -0.05764
55 6D+2 0.08512 0.00000 0.07973 0.00000 0.02986
56 6D-2 0.00000 0.00029 0.00000 0.05288 0.00000
57 5 C 1S 0.02456 0.00000 0.07130 0.00000 -0.03827
58 2S 0.12669 0.00000 0.03033 0.00000 0.35039
59 3S -2.25240 0.00000 -0.64953 0.00000 -0.07441
60 4PX 0.00000 0.44426 0.00000 0.46081 0.00000
61 4PY 0.11106 0.00000 -0.06943 0.00000 -0.00785
62 4PZ 0.16258 0.00000 -0.10351 0.00000 -0.21921
63 5PX 0.00000 -0.39781 0.00000 -0.47755 0.00000
64 5PY -0.56418 0.00000 -1.24610 0.00000 0.33747
65 5PZ 1.59899 0.00000 -0.78488 0.00000 0.27852
66 6D 0 0.01698 0.00000 0.12011 0.00000 -0.00959
67 6D+1 0.00000 -0.04614 0.00000 -0.07705 0.00000
68 6D-1 0.09287 0.00000 -0.01421 0.00000 0.05764
69 6D+2 0.08512 0.00000 -0.07973 0.00000 0.02986
70 6D-2 0.00000 -0.00029 0.00000 0.05288 0.00000
71 6 N 1S 0.01037 0.00000 0.00000 0.00000 0.01821
72 2S -0.02468 0.00000 0.00000 0.00000 -0.02837
73 3S 0.26399 0.00000 0.00000 0.00000 -0.52655
74 4PX 0.00000 0.03980 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.28546 0.00000 0.00000
76 4PZ -0.17505 0.00000 0.00000 0.00000 -0.08793
77 5PX 0.00000 0.13358 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -1.21993 0.00000 0.00000
79 5PZ -0.54690 0.00000 0.00000 0.00000 0.00791
80 6D 0 -0.01938 0.00000 0.00000 0.00000 -0.00990
81 6D+1 0.00000 -0.02432 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.01548 0.00000 0.00000
83 6D+2 -0.03704 0.00000 0.00000 0.00000 -0.00196
84 6D-2 0.00000 0.00000 0.00000 -0.03706 0.00000
85 7 H 1S -0.27259 0.00000 0.00000 0.00000 0.03283
86 2S -0.25584 0.00000 0.00000 0.00000 0.19183
87 3PX 0.00000 0.01493 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.02675 0.00000 0.00000
89 3PZ 0.06202 0.00000 0.00000 0.00000 -0.02579
90 8 H 1S -0.39787 0.00000 0.09515 0.00000 0.08111
91 2S 0.97706 0.00000 -0.23796 0.00000 -0.17919
92 3PX 0.00000 0.00897 0.00000 0.00269 0.00000
93 3PY -0.06837 0.00000 0.01940 0.00000 0.02841
94 3PZ 0.05005 0.00000 -0.00773 0.00000 -0.03903
95 9 H 1S -0.39787 0.00000 -0.09515 0.00000 0.08111
96 2S 0.97706 0.00000 0.23796 0.00000 -0.17919
97 3PX 0.00000 0.00897 0.00000 -0.00269 0.00000
98 3PY 0.06837 0.00000 0.01940 0.00000 -0.02841
99 3PZ 0.05005 0.00000 0.00773 0.00000 -0.03903
100 10 H 1S -0.26989 0.00000 -0.31184 0.00000 -0.27197
101 2S -0.18295 0.00000 0.27022 0.00000 0.34687
102 3PX 0.00000 0.02291 0.00000 0.00391 0.00000
103 3PY -0.06645 0.00000 -0.03833 0.00000 -0.03918
104 3PZ -0.01096 0.00000 -0.05135 0.00000 -0.03987
105 11 H 1S -0.26989 0.00000 0.31184 0.00000 -0.27197
106 2S -0.18295 0.00000 -0.27022 0.00000 0.34687
107 3PX 0.00000 0.02291 0.00000 -0.00391 0.00000
108 3PY 0.06645 0.00000 -0.03833 0.00000 0.03918
109 3PZ -0.01096 0.00000 0.05135 0.00000 -0.03987
41 42 43 44 45
(B2)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.72704 0.73077 0.73368 0.78997 0.80621
1 1 C 1S 0.00000 -0.10492 0.00000 0.03045 0.00000
2 2S 0.00000 0.15269 0.00000 0.05213 0.00000
3 3S 0.00000 0.69192 0.00000 -0.40254 0.00000
4 4PX 0.00000 0.00000 -0.59976 0.00000 0.00000
5 4PY 0.52007 0.00000 0.00000 0.00000 -0.15727
6 4PZ 0.00000 -0.05902 0.00000 0.05221 0.00000
7 5PX 0.00000 0.00000 0.71918 0.00000 0.00000
8 5PY 0.66609 0.00000 0.00000 0.00000 3.67427
9 5PZ 0.00000 0.98774 0.00000 -0.93533 0.00000
10 6D 0 0.00000 -0.10484 0.00000 -0.01063 0.00000
11 6D+1 0.00000 0.00000 -0.09726 0.00000 0.00000
12 6D-1 -0.03789 0.00000 0.00000 0.00000 0.11868
13 6D+2 0.00000 0.16842 0.00000 -0.05423 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.06803 0.04174 0.00000 -0.02621 -0.00365
16 2S 0.17405 -0.06129 0.00000 0.07729 -0.09714
17 3S -0.49857 -0.23064 0.00000 1.55063 -0.94811
18 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000
19 4PY -0.10433 0.21762 0.00000 0.00621 -0.10323
20 4PZ 0.17771 0.37609 0.00000 -0.18468 0.09501
21 5PX 0.00000 0.00000 0.21702 0.00000 0.00000
22 5PY 0.88998 0.33123 0.00000 -0.37492 1.69442
23 5PZ 0.44981 -0.29615 0.00000 1.38068 2.20188
24 6D 0 0.07913 0.02981 0.00000 0.08276 -0.07807
25 6D+1 0.00000 0.00000 0.07582 0.00000 0.00000
26 6D-1 -0.02585 0.04805 0.00000 0.08007 -0.14569
27 6D+2 -0.16290 -0.06643 0.00000 0.03883 0.03107
28 6D-2 0.00000 0.00000 0.08218 0.00000 0.00000
29 3 C 1S -0.06803 0.04174 0.00000 -0.02621 0.00365
30 2S -0.17405 -0.06129 0.00000 0.07729 0.09714
31 3S 0.49857 -0.23064 0.00000 1.55063 0.94811
32 4PX 0.00000 0.00000 -0.17430 0.00000 0.00000
33 4PY -0.10433 -0.21762 0.00000 -0.00621 -0.10323
34 4PZ -0.17771 0.37609 0.00000 -0.18468 -0.09501
35 5PX 0.00000 0.00000 0.21702 0.00000 0.00000
36 5PY 0.88998 -0.33123 0.00000 0.37492 1.69442
37 5PZ -0.44981 -0.29615 0.00000 1.38068 -2.20188
38 6D 0 -0.07913 0.02981 0.00000 0.08276 0.07807
39 6D+1 0.00000 0.00000 0.07582 0.00000 0.00000
40 6D-1 -0.02585 -0.04805 0.00000 -0.08007 -0.14569
41 6D+2 0.16290 -0.06643 0.00000 0.03883 -0.03107
42 6D-2 0.00000 0.00000 -0.08218 0.00000 0.00000
43 4 C 1S 0.01375 0.02233 0.00000 0.04483 0.02753
44 2S 0.26502 0.16049 0.00000 -0.37594 -0.13150
45 3S -0.58925 -0.02966 0.00000 -0.65756 -0.60588
46 4PX 0.00000 0.00000 0.51643 0.00000 0.00000
47 4PY -0.03455 0.01823 0.00000 0.26340 -0.43543
48 4PZ -0.27217 -0.23874 0.00000 -0.27636 0.18559
49 5PX 0.00000 0.00000 -0.69525 0.00000 0.00000
50 5PY -0.08810 -0.17362 0.00000 -0.36611 0.01864
51 5PZ 0.59253 0.59783 0.00000 1.50516 1.22136
52 6D 0 0.00392 0.01131 0.00000 -0.18215 -0.00438
53 6D+1 0.00000 0.00000 0.00597 0.00000 0.00000
54 6D-1 0.04318 -0.02326 0.00000 -0.00993 0.15935
55 6D+2 -0.07558 -0.09284 0.00000 -0.17579 -0.03584
56 6D-2 0.00000 0.00000 -0.02351 0.00000 0.00000
57 5 C 1S -0.01375 0.02233 0.00000 0.04483 -0.02753
58 2S -0.26502 0.16049 0.00000 -0.37594 0.13150
59 3S 0.58925 -0.02966 0.00000 -0.65756 0.60588
60 4PX 0.00000 0.00000 0.51643 0.00000 0.00000
61 4PY -0.03455 -0.01823 0.00000 -0.26340 -0.43543
62 4PZ 0.27217 -0.23874 0.00000 -0.27636 -0.18559
63 5PX 0.00000 0.00000 -0.69525 0.00000 0.00000
64 5PY -0.08810 0.17362 0.00000 0.36611 0.01864
65 5PZ -0.59253 0.59783 0.00000 1.50516 -1.22136
66 6D 0 -0.00392 0.01131 0.00000 -0.18215 0.00438
67 6D+1 0.00000 0.00000 0.00597 0.00000 0.00000
68 6D-1 0.04318 0.02326 0.00000 0.00993 0.15935
69 6D+2 0.07558 -0.09284 0.00000 -0.17579 0.03584
70 6D-2 0.00000 0.00000 0.02351 0.00000 0.00000
71 6 N 1S 0.00000 -0.00592 0.00000 -0.02629 0.00000
72 2S 0.00000 0.09022 0.00000 0.15476 0.00000
73 3S 0.00000 -0.54048 0.00000 -1.08445 0.00000
74 4PX 0.00000 0.00000 0.05815 0.00000 0.00000
75 4PY 0.06333 0.00000 0.00000 0.00000 -0.15990
76 4PZ 0.00000 -0.16073 0.00000 -0.38384 0.00000
77 5PX 0.00000 0.00000 0.16127 0.00000 0.00000
78 5PY 0.00435 0.00000 0.00000 0.00000 -0.62300
79 5PZ 0.00000 -0.01365 0.00000 0.14952 0.00000
80 6D 0 0.00000 0.02642 0.00000 0.03486 0.00000
81 6D+1 0.00000 0.00000 -0.04583 0.00000 0.00000
82 6D-1 0.00032 0.00000 0.00000 0.00000 -0.07002
83 6D+2 0.00000 0.03014 0.00000 0.13546 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.50381 0.00000 0.05525 0.00000
86 2S 0.00000 0.82554 0.00000 -0.31625 0.00000
87 3PX 0.00000 0.00000 0.00993 0.00000 0.00000
88 3PY 0.04514 0.00000 0.00000 0.00000 0.01160
89 3PZ 0.00000 0.13548 0.00000 -0.02429 0.00000
90 8 H 1S 0.39291 0.14518 0.00000 -0.16247 0.03047
91 2S -0.49078 -0.26051 0.00000 0.71231 -0.51195
92 3PX 0.00000 0.00000 0.00032 0.00000 0.00000
93 3PY 0.10680 0.03960 0.00000 -0.06842 0.05503
94 3PZ -0.03380 0.00016 0.00000 0.01732 0.00076
95 9 H 1S -0.39291 0.14518 0.00000 -0.16247 -0.03047
96 2S 0.49078 -0.26051 0.00000 0.71231 0.51195
97 3PX 0.00000 0.00000 0.00032 0.00000 0.00000
98 3PY 0.10680 -0.03960 0.00000 0.06842 0.05503
99 3PZ 0.03380 0.00016 0.00000 0.01732 -0.00076
100 10 H 1S 0.13569 0.12183 0.00000 0.20170 0.27584
101 2S -0.18690 -0.12337 0.00000 -0.67587 -0.90221
102 3PX 0.00000 0.00000 0.01549 0.00000 0.00000
103 3PY 0.04425 0.02547 0.00000 0.08404 0.10161
104 3PZ 0.01425 0.03541 0.00000 0.00832 0.08122
105 11 H 1S -0.13569 0.12183 0.00000 0.20170 -0.27584
106 2S 0.18690 -0.12337 0.00000 -0.67587 0.90221
107 3PX 0.00000 0.00000 0.01549 0.00000 0.00000
108 3PY 0.04425 -0.02547 0.00000 -0.08404 0.10161
109 3PZ -0.01425 0.03541 0.00000 0.00832 -0.08122
46 47 48 49 50
(A2)--V (A1)--V (B1)--V (B2)--V (B2)--V
Eigenvalues -- 0.81367 0.84853 0.85077 0.87826 0.94507
1 1 C 1S 0.00000 -0.02033 0.00000 0.00000 0.00000
2 2S 0.00000 0.12512 0.00000 0.00000 0.00000
3 3S 0.00000 1.96675 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 -0.66773 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.18517 -0.29451
6 4PZ 0.00000 -0.58891 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.46842 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.81107 -0.22477
9 5PZ 0.00000 2.52485 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.17102 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.06074 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.18121 0.09136
13 6D+2 0.00000 -0.18827 0.00000 0.00000 0.00000
14 6D-2 0.09493 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.00409 0.00000 0.01200 0.00519
16 2S 0.00000 0.12799 0.00000 -0.07829 -0.29014
17 3S 0.00000 -0.90271 0.00000 -1.36143 1.17590
18 4PX 0.50294 0.00000 0.55693 0.00000 0.00000
19 4PY 0.00000 -0.13386 0.00000 -0.44883 -0.26427
20 4PZ 0.00000 -0.17951 0.00000 0.21897 -0.21016
21 5PX -0.90468 0.00000 -1.22652 0.00000 0.00000
22 5PY 0.00000 1.12734 0.00000 1.85692 0.12824
23 5PZ 0.00000 0.87471 0.00000 -1.07643 -0.12518
24 6D 0 0.00000 0.12349 0.00000 -0.12905 0.08264
25 6D+1 -0.04636 0.00000 0.02702 0.00000 0.00000
26 6D-1 0.00000 -0.07807 0.00000 -0.10344 -0.11477
27 6D+2 0.00000 0.09809 0.00000 -0.01493 0.02293
28 6D-2 -0.02035 0.00000 0.03759 0.00000 0.00000
29 3 C 1S 0.00000 -0.00409 0.00000 -0.01200 -0.00519
30 2S 0.00000 0.12799 0.00000 0.07829 0.29014
31 3S 0.00000 -0.90271 0.00000 1.36143 -1.17590
32 4PX -0.50294 0.00000 0.55693 0.00000 0.00000
33 4PY 0.00000 0.13386 0.00000 -0.44883 -0.26427
34 4PZ 0.00000 -0.17951 0.00000 -0.21897 0.21016
35 5PX 0.90468 0.00000 -1.22652 0.00000 0.00000
36 5PY 0.00000 -1.12734 0.00000 1.85692 0.12824
37 5PZ 0.00000 0.87471 0.00000 1.07643 0.12518
38 6D 0 0.00000 0.12349 0.00000 0.12905 -0.08264
39 6D+1 0.04636 0.00000 0.02702 0.00000 0.00000
40 6D-1 0.00000 0.07807 0.00000 -0.10344 -0.11477
41 6D+2 0.00000 0.09809 0.00000 0.01493 -0.02293
42 6D-2 -0.02035 0.00000 -0.03759 0.00000 0.00000
43 4 C 1S 0.00000 -0.00271 0.00000 -0.01232 0.00404
44 2S 0.00000 0.05981 0.00000 -0.08671 -0.41020
45 3S 0.00000 -0.45315 0.00000 1.01557 0.40759
46 4PX -0.53985 0.00000 -0.20468 0.00000 0.00000
47 4PY 0.00000 -0.32487 0.00000 0.34450 -0.04026
48 4PZ 0.00000 -0.11210 0.00000 0.22883 -0.49158
49 5PX 0.94003 0.00000 0.53097 0.00000 0.00000
50 5PY 0.00000 0.43791 0.00000 -1.22009 1.26042
51 5PZ 0.00000 0.69857 0.00000 -1.39511 0.88061
52 6D 0 0.00000 -0.03619 0.00000 0.10608 -0.11306
53 6D+1 -0.04781 0.00000 -0.07943 0.00000 0.00000
54 6D-1 0.00000 0.17257 0.00000 -0.01920 0.02171
55 6D+2 0.00000 -0.01530 0.00000 0.03880 -0.02258
56 6D-2 0.03823 0.00000 0.00083 0.00000 0.00000
57 5 C 1S 0.00000 -0.00271 0.00000 0.01232 -0.00404
58 2S 0.00000 0.05981 0.00000 0.08671 0.41020
59 3S 0.00000 -0.45315 0.00000 -1.01557 -0.40759
60 4PX 0.53985 0.00000 -0.20468 0.00000 0.00000
61 4PY 0.00000 0.32487 0.00000 0.34450 -0.04026
62 4PZ 0.00000 -0.11210 0.00000 -0.22883 0.49158
63 5PX -0.94003 0.00000 0.53097 0.00000 0.00000
64 5PY 0.00000 -0.43791 0.00000 -1.22009 1.26042
65 5PZ 0.00000 0.69857 0.00000 1.39511 -0.88061
66 6D 0 0.00000 -0.03619 0.00000 -0.10608 0.11306
67 6D+1 0.04781 0.00000 -0.07943 0.00000 0.00000
68 6D-1 0.00000 -0.17257 0.00000 -0.01920 0.02171
69 6D+2 0.00000 -0.01530 0.00000 -0.03880 0.02258
70 6D-2 0.03823 0.00000 -0.00083 0.00000 0.00000
71 6 N 1S 0.00000 0.02202 0.00000 0.00000 0.00000
72 2S 0.00000 -0.17065 0.00000 0.00000 0.00000
73 3S 0.00000 0.40419 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 -0.12620 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.02293 0.19783
76 4PZ 0.00000 0.17230 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 -0.03393 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.20870 0.35999
79 5PZ 0.00000 -0.20921 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.03223 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.02496 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.04771 0.05324
83 6D+2 0.00000 -0.05582 0.00000 0.00000 0.00000
84 6D-2 -0.04370 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.14874 0.00000 0.00000 0.00000
86 2S 0.00000 1.78908 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00224 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00438 -0.04823
89 3PZ 0.00000 0.17893 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 -0.01421 0.00000 0.12838 -0.05598
91 2S 0.00000 -0.10218 0.00000 -1.43663 -0.39343
92 3PX -0.00248 0.00000 -0.00770 0.00000 0.00000
93 3PY 0.00000 -0.00743 0.00000 0.12559 0.03458
94 3PZ 0.00000 0.02131 0.00000 -0.08058 -0.08564
95 9 H 1S 0.00000 -0.01421 0.00000 -0.12838 0.05598
96 2S 0.00000 -0.10218 0.00000 1.43663 0.39343
97 3PX 0.00248 0.00000 -0.00770 0.00000 0.00000
98 3PY 0.00000 0.00743 0.00000 0.12559 0.03458
99 3PZ 0.00000 0.02131 0.00000 0.08058 0.08564
100 10 H 1S 0.00000 0.13932 0.00000 -0.12445 -0.21550
101 2S 0.00000 -0.72397 0.00000 1.04064 -1.06451
102 3PX 0.00469 0.00000 -0.01122 0.00000 0.00000
103 3PY 0.00000 0.08708 0.00000 -0.08389 0.11799
104 3PZ 0.00000 0.06162 0.00000 -0.06244 -0.01030
105 11 H 1S 0.00000 0.13932 0.00000 0.12445 0.21550
106 2S 0.00000 -0.72397 0.00000 -1.04064 1.06451
107 3PX -0.00469 0.00000 -0.01122 0.00000 0.00000
108 3PY 0.00000 -0.08708 0.00000 -0.08389 0.11799
109 3PZ 0.00000 0.06162 0.00000 0.06244 0.01030
51 52 53 54 55
(A1)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.96946 0.99233 1.05752 1.08512 1.08741
1 1 C 1S 0.01347 0.02343 0.00000 -0.00708 0.00000
2 2S -0.26881 0.45413 0.00000 -0.62061 0.00000
3 3S 2.57304 -0.66424 0.00000 2.50685 0.00000
4 4PX 0.00000 0.00000 -0.10877 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.50548
6 4PZ -0.16744 -0.56112 0.00000 0.01533 0.00000
7 5PX 0.00000 0.00000 0.00667 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 4.67514
9 5PZ 1.80713 2.05669 0.00000 -0.04566 0.00000
10 6D 0 0.10576 -0.05371 0.00000 -0.04966 0.00000
11 6D+1 0.00000 0.00000 0.33259 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.25199
13 6D+2 -0.06355 -0.08003 0.00000 0.01102 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.01576 -0.00842 0.00000 -0.00314 0.00832
16 2S -0.20798 0.37400 0.00000 -0.12746 0.59848
17 3S -0.70064 -1.59407 0.00000 0.06454 -2.71975
18 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000
19 4PY -0.55752 -0.04734 0.00000 -0.07046 -0.06511
20 4PZ 0.33513 0.08062 0.00000 -0.11500 -0.36815
21 5PX 0.00000 0.00000 0.10697 0.00000 0.00000
22 5PY 2.50522 0.55122 0.00000 0.71597 1.20288
23 5PZ -1.27005 -0.66018 0.00000 0.94426 3.24706
24 6D 0 -0.07313 -0.00863 0.00000 0.09191 0.15676
25 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000
26 6D-1 -0.07825 0.05191 0.00000 -0.03852 -0.14985
27 6D+2 0.04061 0.06681 0.00000 0.05374 0.03142
28 6D-2 0.00000 0.00000 -0.27651 0.00000 0.00000
29 3 C 1S -0.01576 -0.00842 0.00000 -0.00314 -0.00832
30 2S -0.20798 0.37400 0.00000 -0.12746 -0.59848
31 3S -0.70064 -1.59407 0.00000 0.06454 2.71975
32 4PX 0.00000 0.00000 -0.15094 0.00000 0.00000
33 4PY 0.55752 0.04734 0.00000 0.07046 -0.06511
34 4PZ 0.33513 0.08062 0.00000 -0.11500 0.36815
35 5PX 0.00000 0.00000 0.10697 0.00000 0.00000
36 5PY -2.50522 -0.55122 0.00000 -0.71597 1.20288
37 5PZ -1.27005 -0.66018 0.00000 0.94426 -3.24706
38 6D 0 -0.07313 -0.00863 0.00000 0.09191 -0.15676
39 6D+1 0.00000 0.00000 0.16909 0.00000 0.00000
40 6D-1 0.07825 -0.05191 0.00000 0.03852 -0.14985
41 6D+2 0.04061 0.06681 0.00000 0.05374 -0.03142
42 6D-2 0.00000 0.00000 0.27651 0.00000 0.00000
43 4 C 1S 0.01847 0.02886 0.00000 0.01594 0.00660
44 2S -0.30776 0.17678 0.00000 0.88783 0.61575
45 3S 1.69916 -0.25671 0.00000 -1.98594 -3.36924
46 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000
47 4PY 0.04123 0.46985 0.00000 0.03734 0.12321
48 4PZ 0.06144 0.20997 0.00000 0.15014 -0.07166
49 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000
50 5PY -0.78253 -0.97382 0.00000 -0.87288 -0.29083
51 5PZ -0.38908 -0.82292 0.00000 -0.23984 0.65848
52 6D 0 0.05603 0.08581 0.00000 -0.08173 -0.03667
53 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000
54 6D-1 0.02731 -0.13149 0.00000 0.05758 0.08587
55 6D+2 -0.07291 0.05748 0.00000 -0.17076 -0.01339
56 6D-2 0.00000 0.00000 -0.25955 0.00000 0.00000
57 5 C 1S 0.01847 0.02886 0.00000 0.01594 -0.00660
58 2S -0.30776 0.17678 0.00000 0.88783 -0.61575
59 3S 1.69916 -0.25671 0.00000 -1.98594 3.36924
60 4PX 0.00000 0.00000 -0.00561 0.00000 0.00000
61 4PY -0.04123 -0.46985 0.00000 -0.03734 0.12321
62 4PZ 0.06144 0.20997 0.00000 0.15014 0.07166
63 5PX 0.00000 0.00000 -0.04041 0.00000 0.00000
64 5PY 0.78253 0.97382 0.00000 0.87288 -0.29083
65 5PZ -0.38908 -0.82292 0.00000 -0.23984 -0.65848
66 6D 0 0.05603 0.08581 0.00000 -0.08173 0.03667
67 6D+1 0.00000 0.00000 -0.15098 0.00000 0.00000
68 6D-1 -0.02731 0.13149 0.00000 -0.05758 0.08587
69 6D+2 -0.07291 0.05748 0.00000 -0.17076 0.01339
70 6D-2 0.00000 0.00000 0.25955 0.00000 0.00000
71 6 N 1S -0.00227 -0.02712 0.00000 0.03488 0.00000
72 2S 0.13063 0.18803 0.00000 -0.14922 0.00000
73 3S -1.10933 -0.36328 0.00000 -0.09645 0.00000
74 4PX 0.00000 0.00000 -0.05256 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 -0.17724
76 4PZ -0.25317 -0.03145 0.00000 -0.37948 0.00000
77 5PX 0.00000 0.00000 -0.07315 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.83885
79 5PZ 0.36697 0.03728 0.00000 1.06444 0.00000
80 6D 0 -0.02768 -0.04117 0.00000 0.06887 0.00000
81 6D+1 0.00000 0.00000 -0.06961 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.02982
83 6D+2 0.03167 0.04172 0.00000 -0.08733 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00264 0.20069 0.00000 -0.10817 0.00000
86 2S 0.47569 1.40738 0.00000 -0.27093 0.00000
87 3PX 0.00000 0.00000 -0.14155 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.03239
89 3PZ -0.01940 0.16735 0.00000 -0.06708 0.00000
90 8 H 1S -0.21582 0.05266 0.00000 0.00774 0.14205
91 2S -1.59656 -0.08015 0.00000 -0.12536 0.42764
92 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000
93 3PY 0.13400 -0.03148 0.00000 0.00675 -0.09261
94 3PZ -0.07220 0.01326 0.00000 -0.00556 0.01255
95 9 H 1S -0.21582 0.05266 0.00000 0.00774 -0.14205
96 2S -1.59656 -0.08015 0.00000 -0.12536 -0.42764
97 3PX 0.00000 0.00000 -0.13503 0.00000 0.00000
98 3PY -0.13400 0.03148 0.00000 -0.00675 -0.09261
99 3PZ -0.07220 0.01326 0.00000 -0.00556 -0.01255
100 10 H 1S 0.03024 0.07853 0.00000 0.14327 0.06569
101 2S 0.03793 1.02066 0.00000 0.72823 0.26309
102 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000
103 3PY 0.04367 -0.12909 0.00000 -0.07003 -0.07206
104 3PZ 0.01514 -0.07838 0.00000 -0.04658 -0.04622
105 11 H 1S 0.03024 0.07853 0.00000 0.14327 -0.06569
106 2S 0.03793 1.02066 0.00000 0.72823 -0.26309
107 3PX 0.00000 0.00000 -0.11294 0.00000 0.00000
108 3PY -0.04367 0.12909 0.00000 0.07003 -0.07206
109 3PZ 0.01514 -0.07838 0.00000 -0.04658 0.04622
56 57 58 59 60
(A1)--V (B1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 1.13954 1.16194 1.16739 1.19376 1.21619
1 1 C 1S 0.01119 0.00000 0.00000 0.00000 -0.03288
2 2S 0.92360 0.00000 0.00000 0.00000 -0.24509
3 3S -2.28563 0.00000 0.00000 0.00000 4.50832
4 4PX 0.00000 0.05200 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.04442 0.00000
6 4PZ 0.03344 0.00000 0.00000 0.00000 0.34004
7 5PX 0.00000 -0.27315 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.54666 0.00000
9 5PZ 0.85337 0.00000 0.00000 0.00000 -0.78100
10 6D 0 0.14608 0.00000 0.00000 0.00000 -0.01538
11 6D+1 0.00000 -0.00745 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.13114 0.00000
13 6D+2 -0.03950 0.00000 0.00000 0.00000 -0.15013
14 6D-2 0.00000 0.00000 0.38824 0.00000 0.00000
15 2 C 1S 0.01338 0.00000 0.00000 -0.03074 0.01551
16 2S 0.23190 0.00000 0.00000 -0.87285 0.43190
17 3S -2.63739 0.00000 0.00000 3.73599 -1.92947
18 4PX 0.00000 -0.08790 -0.01358 0.00000 0.00000
19 4PY 0.16700 0.00000 0.00000 -0.10809 -0.06367
20 4PZ 0.15198 0.00000 0.00000 -0.06005 0.05719
21 5PX 0.00000 0.36694 -0.01251 0.00000 0.00000
22 5PY 0.20616 0.00000 0.00000 0.96868 2.02075
23 5PZ -2.46671 0.00000 0.00000 0.88034 0.36340
24 6D 0 -0.11446 0.00000 0.00000 0.12067 -0.02093
25 6D+1 0.00000 -0.03347 -0.30781 0.00000 0.00000
26 6D-1 0.14098 0.00000 0.00000 0.03567 0.03473
27 6D+2 -0.07977 0.00000 0.00000 0.08586 -0.03077
28 6D-2 0.00000 -0.01153 -0.17150 0.00000 0.00000
29 3 C 1S 0.01338 0.00000 0.00000 0.03074 0.01551
30 2S 0.23190 0.00000 0.00000 0.87285 0.43190
31 3S -2.63739 0.00000 0.00000 -3.73599 -1.92947
32 4PX 0.00000 -0.08790 0.01358 0.00000 0.00000
33 4PY -0.16700 0.00000 0.00000 -0.10809 0.06367
34 4PZ 0.15198 0.00000 0.00000 0.06005 0.05719
35 5PX 0.00000 0.36694 0.01251 0.00000 0.00000
36 5PY -0.20616 0.00000 0.00000 0.96868 -2.02075
37 5PZ -2.46671 0.00000 0.00000 -0.88034 0.36340
38 6D 0 -0.11446 0.00000 0.00000 -0.12067 -0.02093
39 6D+1 0.00000 -0.03347 0.30781 0.00000 0.00000
40 6D-1 -0.14098 0.00000 0.00000 0.03567 -0.03473
41 6D+2 -0.07977 0.00000 0.00000 -0.08586 -0.03077
42 6D-2 0.00000 0.01153 -0.17150 0.00000 0.00000
43 4 C 1S -0.01890 0.00000 0.00000 0.02995 0.00428
44 2S -0.22024 0.00000 0.00000 0.76338 -0.01039
45 3S 3.72417 0.00000 0.00000 -3.32261 0.01936
46 4PX 0.00000 0.11658 0.08076 0.00000 0.00000
47 4PY -0.30938 0.00000 0.00000 0.09301 0.10256
48 4PZ 0.28179 0.00000 0.00000 -0.09374 0.16655
49 5PX 0.00000 -0.66370 -0.00161 0.00000 0.00000
50 5PY -0.48810 0.00000 0.00000 -1.04750 -1.87225
51 5PZ -2.33510 0.00000 0.00000 0.95623 -0.76038
52 6D 0 0.03936 0.00000 0.00000 -0.12087 0.12261
53 6D+1 0.00000 -0.04092 0.29126 0.00000 0.00000
54 6D-1 0.04788 0.00000 0.00000 0.05454 0.10018
55 6D+2 -0.16093 0.00000 0.00000 -0.07361 0.00766
56 6D-2 0.00000 0.08890 -0.12851 0.00000 0.00000
57 5 C 1S -0.01890 0.00000 0.00000 -0.02995 0.00428
58 2S -0.22024 0.00000 0.00000 -0.76338 -0.01039
59 3S 3.72417 0.00000 0.00000 3.32261 0.01936
60 4PX 0.00000 0.11658 -0.08076 0.00000 0.00000
61 4PY 0.30938 0.00000 0.00000 0.09301 -0.10256
62 4PZ 0.28179 0.00000 0.00000 0.09374 0.16655
63 5PX 0.00000 -0.66370 0.00161 0.00000 0.00000
64 5PY 0.48810 0.00000 0.00000 -1.04750 1.87225
65 5PZ -2.33510 0.00000 0.00000 -0.95623 -0.76038
66 6D 0 0.03936 0.00000 0.00000 0.12087 0.12261
67 6D+1 0.00000 -0.04092 -0.29126 0.00000 0.00000
68 6D-1 -0.04788 0.00000 0.00000 0.05454 -0.10018
69 6D+2 -0.16093 0.00000 0.00000 0.07361 0.00766
70 6D-2 0.00000 -0.08890 -0.12851 0.00000 0.00000
71 6 N 1S 0.06407 0.00000 0.00000 0.00000 0.01955
72 2S -0.18170 0.00000 0.00000 0.00000 -0.16992
73 3S -0.91717 0.00000 0.00000 0.00000 -1.03986
74 4PX 0.00000 -1.00077 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 -0.03114 0.00000
76 4PZ -0.32544 0.00000 0.00000 0.00000 0.33119
77 5PX 0.00000 1.56754 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.30328 0.00000
79 5PZ 1.81414 0.00000 0.00000 0.00000 0.05480
80 6D 0 0.02594 0.00000 0.00000 0.00000 -0.04928
81 6D+1 0.00000 0.05199 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 -0.04203 0.00000
83 6D+2 -0.02848 0.00000 0.00000 0.00000 0.04053
84 6D-2 0.00000 0.00000 0.10404 0.00000 0.00000
85 7 H 1S 0.23140 0.00000 0.00000 0.00000 -0.72063
86 2S 0.46934 0.00000 0.00000 0.00000 -0.74212
87 3PX 0.00000 -0.03013 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 -0.03622 0.00000
89 3PZ 0.06665 0.00000 0.00000 0.00000 -0.05515
90 8 H 1S -0.25514 0.00000 0.00000 -0.43685 -0.29526
91 2S -0.24353 0.00000 0.00000 -0.58255 -0.34632
92 3PX 0.00000 0.04853 -0.01916 0.00000 0.00000
93 3PY -0.07683 0.00000 0.00000 0.06839 -0.01531
94 3PZ 0.04793 0.00000 0.00000 -0.02319 0.09691
95 9 H 1S -0.25514 0.00000 0.00000 0.43685 -0.29526
96 2S -0.24353 0.00000 0.00000 0.58255 -0.34632
97 3PX 0.00000 0.04853 0.01916 0.00000 0.00000
98 3PY 0.07683 0.00000 0.00000 0.06839 0.01531
99 3PZ 0.04793 0.00000 0.00000 0.02319 0.09691
100 10 H 1S 0.09997 0.00000 0.00000 0.41957 0.54097
101 2S 0.25411 0.00000 0.00000 0.50674 0.71717
102 3PX 0.00000 -0.06873 0.05547 0.00000 0.00000
103 3PY 0.08682 0.00000 0.00000 -0.05371 0.00884
104 3PZ 0.05398 0.00000 0.00000 -0.00597 0.02034
105 11 H 1S 0.09997 0.00000 0.00000 -0.41957 0.54097
106 2S 0.25411 0.00000 0.00000 -0.50674 0.71717
107 3PX 0.00000 -0.06873 -0.05547 0.00000 0.00000
108 3PY -0.08682 0.00000 0.00000 -0.05371 -0.00884
109 3PZ 0.05398 0.00000 0.00000 0.00597 0.02034
61 62 63 64 65
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.22472 1.24567 1.27507 1.31457 1.34709
1 1 C 1S 0.00000 0.00000 0.00000 -0.00135 0.00000
2 2S 0.00000 0.00000 0.00000 0.53497 0.00000
3 3S 0.00000 0.00000 0.00000 -0.27308 0.00000
4 4PX 0.00000 0.00000 -0.22242 0.00000 0.00000
5 4PY -0.09543 0.00000 0.00000 0.00000 0.03466
6 4PZ 0.00000 0.00000 0.00000 0.13017 0.00000
7 5PX 0.00000 0.00000 0.24984 0.00000 0.00000
8 5PY 2.98476 0.00000 0.00000 0.00000 -1.19689
9 5PZ 0.00000 0.00000 0.00000 2.02636 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.13096 0.00000
11 6D+1 0.00000 0.00000 0.41121 0.00000 0.00000
12 6D-1 0.03823 0.00000 0.00000 0.00000 -0.28028
13 6D+2 0.00000 0.00000 0.00000 0.07606 0.00000
14 6D-2 0.00000 -0.08067 0.00000 0.00000 0.00000
15 2 C 1S 0.00766 0.00000 0.00000 -0.00567 -0.01867
16 2S -0.10800 0.00000 0.00000 -0.67070 -0.55201
17 3S -1.34220 0.00000 0.00000 1.60966 1.45929
18 4PX 0.00000 0.17183 0.00105 0.00000 0.00000
19 4PY 0.08909 0.00000 0.00000 0.08873 0.27565
20 4PZ -0.23498 0.00000 0.00000 -0.00668 0.01317
21 5PX 0.00000 -0.18821 0.03275 0.00000 0.00000
22 5PY 0.56619 0.00000 0.00000 1.53871 -3.09692
23 5PZ 2.51121 0.00000 0.00000 -0.37924 0.27202
24 6D 0 -0.07260 0.00000 0.00000 0.06458 0.00535
25 6D+1 0.00000 -0.13729 -0.13811 0.00000 0.00000
26 6D-1 -0.02653 0.00000 0.00000 0.12700 -0.10274
27 6D+2 0.05603 0.00000 0.00000 0.10076 0.00817
28 6D-2 0.00000 0.33846 -0.13689 0.00000 0.00000
29 3 C 1S -0.00766 0.00000 0.00000 -0.00567 0.01867
30 2S 0.10800 0.00000 0.00000 -0.67070 0.55201
31 3S 1.34220 0.00000 0.00000 1.60966 -1.45929
32 4PX 0.00000 -0.17183 0.00105 0.00000 0.00000
33 4PY 0.08909 0.00000 0.00000 -0.08873 0.27565
34 4PZ 0.23498 0.00000 0.00000 -0.00668 -0.01317
35 5PX 0.00000 0.18821 0.03275 0.00000 0.00000
36 5PY 0.56619 0.00000 0.00000 -1.53871 -3.09692
37 5PZ -2.51121 0.00000 0.00000 -0.37924 -0.27202
38 6D 0 0.07260 0.00000 0.00000 0.06458 -0.00535
39 6D+1 0.00000 0.13729 -0.13811 0.00000 0.00000
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41 6D+2 -0.05603 0.00000 0.00000 0.10076 -0.00817
42 6D-2 0.00000 0.33846 0.13689 0.00000 0.00000
43 4 C 1S 0.01026 0.00000 0.00000 0.00761 0.00609
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45 3S 0.19146 0.00000 0.00000 -1.37401 -3.49602
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48 4PZ -0.02223 0.00000 0.00000 -0.20758 -0.02612
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50 5PY -2.57082 0.00000 0.00000 -0.82240 2.66887
51 5PZ 0.87281 0.00000 0.00000 0.68966 -1.43948
52 6D 0 -0.11473 0.00000 0.00000 -0.02416 -0.03574
53 6D+1 0.00000 0.17420 0.28031 0.00000 0.00000
54 6D-1 -0.17186 0.00000 0.00000 0.03720 0.19921
55 6D+2 -0.11114 0.00000 0.00000 0.01282 0.23719
56 6D-2 0.00000 0.25178 0.18014 0.00000 0.00000
57 5 C 1S -0.01026 0.00000 0.00000 0.00761 -0.00609
58 2S 0.26385 0.00000 0.00000 0.55060 0.04566
59 3S -0.19146 0.00000 0.00000 -1.37401 3.49602
60 4PX 0.00000 -0.13289 0.09232 0.00000 0.00000
61 4PY 0.29931 0.00000 0.00000 -0.01334 0.12712
62 4PZ 0.02223 0.00000 0.00000 -0.20758 0.02612
63 5PX 0.00000 0.16730 -0.17830 0.00000 0.00000
64 5PY -2.57082 0.00000 0.00000 0.82240 2.66887
65 5PZ -0.87281 0.00000 0.00000 0.68966 1.43948
66 6D 0 0.11473 0.00000 0.00000 -0.02416 0.03574
67 6D+1 0.00000 -0.17420 0.28031 0.00000 0.00000
68 6D-1 -0.17186 0.00000 0.00000 -0.03720 0.19921
69 6D+2 0.11114 0.00000 0.00000 0.01282 -0.23719
70 6D-2 0.00000 0.25178 -0.18014 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00281 0.00000
72 2S 0.00000 0.00000 0.00000 0.06914 0.00000
73 3S 0.00000 0.00000 0.00000 -0.50471 0.00000
74 4PX 0.00000 0.00000 0.01251 0.00000 0.00000
75 4PY 0.57935 0.00000 0.00000 0.00000 -0.37629
76 4PZ 0.00000 0.00000 0.00000 0.34045 0.00000
77 5PX 0.00000 0.00000 0.08199 0.00000 0.00000
78 5PY -1.95518 0.00000 0.00000 0.00000 3.73912
79 5PZ 0.00000 0.00000 0.00000 -0.55345 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00803 0.00000
81 6D+1 0.00000 0.00000 0.08143 0.00000 0.00000
82 6D-1 0.09649 0.00000 0.00000 0.00000 0.00102
83 6D+2 0.00000 0.00000 0.00000 -0.01846 0.00000
84 6D-2 0.00000 0.01602 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.70631 0.00000
86 2S 0.00000 0.00000 0.00000 0.84776 0.00000
87 3PX 0.00000 0.00000 -0.32967 0.00000 0.00000
88 3PY 0.05231 0.00000 0.00000 0.00000 0.07724
89 3PZ 0.00000 0.00000 0.00000 -0.08285 0.00000
90 8 H 1S 0.40912 0.00000 0.00000 -0.58738 0.58743
91 2S 0.40626 0.00000 0.00000 -0.74434 0.83345
92 3PX 0.00000 0.23778 -0.01379 0.00000 0.00000
93 3PY 0.02071 0.00000 0.00000 -0.02406 0.05330
94 3PZ 0.01947 0.00000 0.00000 0.00960 -0.03894
95 9 H 1S -0.40912 0.00000 0.00000 -0.58738 -0.58743
96 2S -0.40626 0.00000 0.00000 -0.74434 -0.83345
97 3PX 0.00000 -0.23778 -0.01379 0.00000 0.00000
98 3PY 0.02071 0.00000 0.00000 0.02406 0.05330
99 3PZ -0.01947 0.00000 0.00000 0.00960 0.03894
100 10 H 1S 0.51135 0.00000 0.00000 0.28370 0.01348
101 2S 0.51552 0.00000 0.00000 0.30787 -0.15480
102 3PX 0.00000 0.17832 0.20133 0.00000 0.00000
103 3PY 0.06216 0.00000 0.00000 -0.02697 -0.04256
104 3PZ -0.05361 0.00000 0.00000 0.04859 -0.02043
105 11 H 1S -0.51135 0.00000 0.00000 0.28370 -0.01348
106 2S -0.51552 0.00000 0.00000 0.30787 0.15480
107 3PX 0.00000 -0.17832 0.20133 0.00000 0.00000
108 3PY 0.06216 0.00000 0.00000 0.02697 -0.04256
109 3PZ 0.05361 0.00000 0.00000 0.04859 0.02043
66 67 68 69 70
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.37207 1.43832 1.49972 1.50933 1.56188
1 1 C 1S 0.00000 0.00000 -0.08475 0.04459 0.00000
2 2S 0.00000 0.00000 -1.05757 0.49401 0.00000
3 3S 0.00000 0.00000 6.83649 -6.25234 0.00000
4 4PX 0.00000 0.08147 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.31626
6 4PZ 0.00000 0.00000 -0.19497 -0.07914 0.00000
7 5PX 0.00000 -0.08573 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.02264
9 5PZ 0.00000 0.00000 4.91726 -4.51367 0.00000
10 6D 0 0.00000 0.00000 0.35160 0.15370 0.00000
11 6D+1 0.00000 0.05405 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.13606
13 6D+2 0.00000 0.00000 -0.09850 -0.13354 0.00000
14 6D-2 0.26567 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.03121 -0.07435 -0.04274
16 2S 0.00000 0.00000 0.43568 -0.88155 -0.41531
17 3S 0.00000 0.00000 -5.02140 6.60973 3.65226
18 4PX -0.12289 -0.09777 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.13764 0.01485 0.07633
20 4PZ 0.00000 0.00000 0.09933 -0.14223 0.09854
21 5PX 0.15750 0.29310 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 2.89098 -2.83636 -2.57658
23 5PZ 0.00000 0.00000 -1.46109 1.71502 1.87311
24 6D 0 0.00000 0.00000 0.15660 0.02631 0.01808
25 6D+1 0.00878 0.36824 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.14449 -0.08410 -0.10953
27 6D+2 0.00000 0.00000 -0.08658 -0.37906 -0.02488
28 6D-2 -0.15342 0.00949 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00000 0.03121 -0.07435 0.04274
30 2S 0.00000 0.00000 0.43568 -0.88155 0.41531
31 3S 0.00000 0.00000 -5.02140 6.60973 -3.65226
32 4PX 0.12289 -0.09777 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 -0.13764 -0.01485 0.07633
34 4PZ 0.00000 0.00000 0.09933 -0.14223 -0.09854
35 5PX -0.15750 0.29310 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -2.89098 2.83636 -2.57658
37 5PZ 0.00000 0.00000 -1.46109 1.71502 -1.87311
38 6D 0 0.00000 0.00000 0.15660 0.02631 -0.01808
39 6D+1 -0.00878 0.36824 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.14449 0.08410 -0.10953
41 6D+2 0.00000 0.00000 -0.08658 -0.37906 0.02488
42 6D-2 -0.15342 -0.00949 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 -0.02527 -0.00213 0.05030
44 2S 0.00000 0.00000 -0.22567 -0.05511 0.73255
45 3S 0.00000 0.00000 2.32668 -2.70920 -2.64040
46 4PX 0.08746 -0.07300 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00000 0.06602 0.11359 -0.28520
48 4PZ 0.00000 0.00000 -0.12000 0.09345 0.11341
49 5PX -0.24937 -0.42353 0.00000 0.00000 0.00000
50 5PY 0.00000 0.00000 0.04808 0.92427 2.47363
51 5PZ 0.00000 0.00000 -0.48997 1.76471 2.97493
52 6D 0 0.00000 0.00000 0.18648 -0.09105 -0.08591
53 6D+1 -0.13865 -0.16328 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.15084 0.10321 -0.25708
55 6D+2 0.00000 0.00000 -0.19313 -0.25377 -0.13797
56 6D-2 0.42000 0.46069 0.00000 0.00000 0.00000
57 5 C 1S 0.00000 0.00000 -0.02527 -0.00213 -0.05030
58 2S 0.00000 0.00000 -0.22567 -0.05511 -0.73255
59 3S 0.00000 0.00000 2.32668 -2.70920 2.64040
60 4PX -0.08746 -0.07300 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.06602 -0.11359 -0.28520
62 4PZ 0.00000 0.00000 -0.12000 0.09345 -0.11341
63 5PX 0.24937 -0.42353 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.04808 -0.92427 2.47363
65 5PZ 0.00000 0.00000 -0.48997 1.76471 -2.97493
66 6D 0 0.00000 0.00000 0.18648 -0.09105 0.08591
67 6D+1 0.13865 -0.16328 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.15084 -0.10321 -0.25708
69 6D+2 0.00000 0.00000 -0.19313 -0.25377 0.13797
70 6D-2 0.42000 -0.46069 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00426 -0.01972 0.00000
72 2S 0.00000 0.00000 -0.47029 0.26266 0.00000
73 3S 0.00000 0.00000 0.38279 0.37473 0.00000
74 4PX 0.00000 0.12063 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.19975
76 4PZ 0.00000 0.00000 0.06589 0.19388 0.00000
77 5PX 0.00000 0.62041 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 -1.46399
79 5PZ 0.00000 0.00000 -0.32755 -0.71780 0.00000
80 6D 0 0.00000 0.00000 -0.02694 0.14101 0.00000
81 6D+1 0.00000 0.23322 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.11178
83 6D+2 0.00000 0.00000 0.01862 -0.09393 0.00000
84 6D-2 -0.17449 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.26725 -0.71445 0.00000
86 2S 0.00000 0.00000 1.22275 -1.03212 0.00000
87 3PX 0.00000 0.05347 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.01282
89 3PZ 0.00000 0.00000 -0.12392 0.20435 0.00000
90 8 H 1S 0.00000 0.00000 -0.51053 -0.13173 0.43070
91 2S 0.00000 0.00000 -0.69268 0.65466 0.90142
92 3PX -0.20689 -0.18113 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.17512 0.08604 0.12746
94 3PZ 0.00000 0.00000 0.03902 0.01435 -0.06332
95 9 H 1S 0.00000 0.00000 -0.51053 -0.13173 -0.43070
96 2S 0.00000 0.00000 -0.69268 0.65466 -0.90142
97 3PX 0.20689 -0.18113 0.00000 0.00000 0.00000
98 3PY 0.00000 0.00000 0.17512 -0.08604 0.12746
99 3PZ 0.00000 0.00000 0.03902 0.01435 0.06332
100 10 H 1S 0.00000 0.00000 -0.43369 -0.44845 -0.67000
101 2S 0.00000 0.00000 -0.14764 -0.32458 -1.13701
102 3PX 0.26137 0.06924 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.01196 -0.14056 -0.11237
104 3PZ 0.00000 0.00000 -0.07346 0.07029 -0.08868
105 11 H 1S 0.00000 0.00000 -0.43369 -0.44845 0.67000
106 2S 0.00000 0.00000 -0.14764 -0.32458 1.13701
107 3PX -0.26137 0.06924 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 -0.01196 0.14056 -0.11237
109 3PZ 0.00000 0.00000 -0.07346 0.07029 0.08868
71 72 73 74 75
(B1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 1.74368 1.74711 1.74822 1.76940 1.84412
1 1 C 1S 0.00000 0.03292 0.00000 0.00000 0.02916
2 2S 0.00000 0.64524 0.00000 0.00000 -0.12280
3 3S 0.00000 -3.34199 0.00000 0.00000 -1.85300
4 4PX 0.18044 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.09374 0.00000 0.00000
6 4PZ 0.00000 0.09714 0.00000 0.00000 -0.16265
7 5PX 1.03072 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.20381 0.00000 0.00000
9 5PZ 0.00000 -1.99166 0.00000 0.00000 -0.86248
10 6D 0 0.00000 0.15950 0.00000 0.00000 0.08097
11 6D+1 0.37309 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.31514 0.00000 0.00000
13 6D+2 0.00000 0.25951 0.00000 0.00000 0.13951
14 6D-2 0.00000 0.00000 0.00000 0.57969 0.00000
15 2 C 1S 0.00000 -0.01809 0.00014 0.00000 -0.01945
16 2S 0.00000 -0.00167 -0.12216 0.00000 0.14698
17 3S 0.00000 2.98260 0.02285 0.00000 2.14748
18 4PX -0.10362 0.00000 0.00000 -0.21484 0.00000
19 4PY 0.00000 -0.03806 0.20341 0.00000 -0.11743
20 4PZ 0.00000 0.06921 0.23008 0.00000 0.04908
21 5PX -0.82394 0.00000 0.00000 -0.52094 0.00000
22 5PY 0.00000 -1.47569 -0.36731 0.00000 -0.60473
23 5PZ 0.00000 0.70592 -0.56178 0.00000 0.18878
24 6D 0 0.00000 -0.17639 -0.25499 0.00000 -0.21708
25 6D+1 0.10163 0.00000 0.00000 -0.28278 0.00000
26 6D-1 0.00000 -0.21460 0.11655 0.00000 0.06223
27 6D+2 0.00000 0.04242 -0.15777 0.00000 -0.08923
28 6D-2 0.37530 0.00000 0.00000 0.17421 0.00000
29 3 C 1S 0.00000 -0.01809 -0.00014 0.00000 -0.01945
30 2S 0.00000 -0.00167 0.12216 0.00000 0.14698
31 3S 0.00000 2.98260 -0.02285 0.00000 2.14748
32 4PX -0.10362 0.00000 0.00000 0.21484 0.00000
33 4PY 0.00000 0.03806 0.20341 0.00000 0.11743
34 4PZ 0.00000 0.06921 -0.23008 0.00000 0.04908
35 5PX -0.82394 0.00000 0.00000 0.52094 0.00000
36 5PY 0.00000 1.47569 -0.36731 0.00000 0.60473
37 5PZ 0.00000 0.70592 0.56178 0.00000 0.18878
38 6D 0 0.00000 -0.17639 0.25499 0.00000 -0.21708
39 6D+1 0.10163 0.00000 0.00000 0.28278 0.00000
40 6D-1 0.00000 0.21460 0.11655 0.00000 -0.06223
41 6D+2 0.00000 0.04242 0.15777 0.00000 -0.08923
42 6D-2 -0.37530 0.00000 0.00000 0.17421 0.00000
43 4 C 1S 0.00000 0.03102 -0.01045 0.00000 0.00013
44 2S 0.00000 0.29637 0.10946 0.00000 0.35115
45 3S 0.00000 -3.03097 -0.05494 0.00000 -0.64577
46 4PX -0.00910 0.00000 0.00000 0.11105 0.00000
47 4PY 0.00000 0.20099 0.00717 0.00000 -0.13637
48 4PZ 0.00000 -0.14725 -0.13229 0.00000 -0.04586
49 5PX 0.39161 0.00000 0.00000 0.47084 0.00000
50 5PY 0.00000 1.48641 -0.15849 0.00000 -0.33548
51 5PZ 0.00000 0.58169 0.01135 0.00000 1.47401
52 6D 0 0.00000 -0.21482 -0.22557 0.00000 -0.23649
53 6D+1 -0.24250 0.00000 0.00000 -0.43879 0.00000
54 6D-1 0.00000 0.37949 -0.02688 0.00000 -0.17925
55 6D+2 0.00000 0.33327 -0.17172 0.00000 -0.19150
56 6D-2 0.06092 0.00000 0.00000 0.07626 0.00000
57 5 C 1S 0.00000 0.03102 0.01045 0.00000 0.00013
58 2S 0.00000 0.29637 -0.10946 0.00000 0.35115
59 3S 0.00000 -3.03097 0.05494 0.00000 -0.64577
60 4PX -0.00910 0.00000 0.00000 -0.11105 0.00000
61 4PY 0.00000 -0.20099 0.00717 0.00000 0.13637
62 4PZ 0.00000 -0.14725 0.13229 0.00000 -0.04586
63 5PX 0.39161 0.00000 0.00000 -0.47084 0.00000
64 5PY 0.00000 -1.48641 -0.15849 0.00000 0.33548
65 5PZ 0.00000 0.58169 -0.01135 0.00000 1.47401
66 6D 0 0.00000 -0.21482 0.22557 0.00000 -0.23649
67 6D+1 -0.24250 0.00000 0.00000 0.43879 0.00000
68 6D-1 0.00000 -0.37949 -0.02688 0.00000 0.17925
69 6D+2 0.00000 0.33327 0.17172 0.00000 -0.19150
70 6D-2 -0.06092 0.00000 0.00000 0.07626 0.00000
71 6 N 1S 0.00000 -0.06776 0.00000 0.00000 0.03995
72 2S 0.00000 -0.80287 0.00000 0.00000 -0.00938
73 3S 0.00000 4.35298 0.00000 0.00000 -1.56144
74 4PX 0.14213 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.42784 0.00000 0.00000
76 4PZ 0.00000 -0.20533 0.00000 0.00000 0.40540
77 5PX -0.22163 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.70127 0.00000 0.00000
79 5PZ 0.00000 -1.17885 0.00000 0.00000 -0.30076
80 6D 0 0.00000 0.02487 0.00000 0.00000 -0.04596
81 6D+1 -0.01772 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.01178 0.00000 0.00000
83 6D+2 0.00000 0.14847 0.00000 0.00000 0.00988
84 6D-2 0.00000 0.00000 0.00000 -0.17378 0.00000
85 7 H 1S 0.00000 -0.31304 0.00000 0.00000 -0.07787
86 2S 0.00000 -0.34197 0.00000 0.00000 -0.17015
87 3PX -0.51783 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.28350 0.00000 0.00000
89 3PZ 0.00000 0.13805 0.00000 0.00000 0.11848
90 8 H 1S 0.00000 -0.09340 -0.04847 0.00000 -0.10949
91 2S 0.00000 0.39681 0.03615 0.00000 0.17361
92 3PX 0.39072 0.00000 0.00000 0.26803 0.00000
93 3PY 0.00000 -0.05469 0.05050 0.00000 0.13027
94 3PZ 0.00000 0.02706 0.19199 0.00000 0.18860
95 9 H 1S 0.00000 -0.09340 0.04847 0.00000 -0.10949
96 2S 0.00000 0.39681 -0.03615 0.00000 0.17361
97 3PX 0.39072 0.00000 0.00000 -0.26803 0.00000
98 3PY 0.00000 0.05469 0.05050 0.00000 -0.13027
99 3PZ 0.00000 0.02706 -0.19199 0.00000 0.18860
100 10 H 1S 0.00000 -0.16127 -0.02006 0.00000 -0.05599
101 2S 0.00000 -0.17862 0.13378 0.00000 -0.12255
102 3PX -0.14960 0.00000 0.00000 -0.31232 0.00000
103 3PY 0.00000 -0.08737 0.17403 0.00000 0.29094
104 3PZ 0.00000 -0.03927 -0.29966 0.00000 -0.45496
105 11 H 1S 0.00000 -0.16127 0.02006 0.00000 -0.05599
106 2S 0.00000 -0.17862 -0.13378 0.00000 -0.12255
107 3PX -0.14960 0.00000 0.00000 0.31232 0.00000
108 3PY 0.00000 0.08737 0.17403 0.00000 -0.29094
109 3PZ 0.00000 -0.03927 0.29966 0.00000 -0.45496
76 77 78 79 80
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 1.84550 1.88947 1.89999 1.91163 1.92276
1 1 C 1S 0.00000 0.00000 -0.00125 0.00000 0.02790
2 2S 0.00000 0.00000 0.53108 0.00000 0.55603
3 3S 0.00000 0.00000 1.49581 0.00000 -0.32729
4 4PX 0.00000 -0.06224 0.00000 0.00000 0.00000
5 4PY 0.20787 0.00000 0.00000 0.25586 0.00000
6 4PZ 0.00000 0.00000 0.26340 0.00000 0.07441
7 5PX 0.00000 -0.07222 0.00000 0.00000 0.00000
8 5PY -1.07871 0.00000 0.00000 0.51507 0.00000
9 5PZ 0.00000 0.00000 -1.66816 0.00000 -0.13811
10 6D 0 0.00000 0.00000 0.15163 0.00000 -0.38806
11 6D+1 0.00000 0.37288 0.00000 0.00000 0.00000
12 6D-1 -0.32356 0.00000 0.00000 0.06711 0.00000
13 6D+2 0.00000 0.00000 0.11928 0.00000 0.27234
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.01855 0.00000 -0.01088 -0.01319 0.01530
16 2S 0.28899 0.00000 -0.15274 -0.58435 0.44218
17 3S 1.46449 0.00000 2.01633 0.00180 -0.50078
18 4PX 0.00000 -0.10515 0.00000 0.00000 0.00000
19 4PY -0.12782 0.00000 -0.03870 0.18431 -0.04741
20 4PZ 0.15526 0.00000 -0.11055 0.00646 0.18580
21 5PX 0.00000 0.01088 0.00000 0.00000 0.00000
22 5PY 0.78790 0.00000 0.67804 -0.13134 0.24686
23 5PZ 0.28241 0.00000 2.37354 0.29021 -0.21136
24 6D 0 0.09996 0.00000 0.08767 -0.00977 -0.06757
25 6D+1 0.00000 0.32713 0.00000 0.00000 0.00000
26 6D-1 -0.16925 0.00000 -0.29477 -0.24520 0.11260
27 6D+2 -0.02605 0.00000 0.08070 -0.29962 0.14352
28 6D-2 0.00000 -0.17273 0.00000 0.00000 0.00000
29 3 C 1S 0.01855 0.00000 -0.01088 0.01319 0.01530
30 2S -0.28899 0.00000 -0.15274 0.58435 0.44218
31 3S -1.46449 0.00000 2.01633 -0.00180 -0.50078
32 4PX 0.00000 -0.10515 0.00000 0.00000 0.00000
33 4PY -0.12782 0.00000 0.03870 0.18431 0.04741
34 4PZ -0.15526 0.00000 -0.11055 -0.00646 0.18580
35 5PX 0.00000 0.01088 0.00000 0.00000 0.00000
36 5PY 0.78790 0.00000 -0.67804 -0.13134 -0.24686
37 5PZ -0.28241 0.00000 2.37354 -0.29021 -0.21136
38 6D 0 -0.09996 0.00000 0.08767 0.00977 -0.06757
39 6D+1 0.00000 0.32713 0.00000 0.00000 0.00000
40 6D-1 -0.16925 0.00000 0.29477 -0.24520 -0.11260
41 6D+2 0.02605 0.00000 0.08070 0.29962 0.14352
42 6D-2 0.00000 0.17273 0.00000 0.00000 0.00000
43 4 C 1S 0.00231 0.00000 0.01526 -0.02029 -0.02042
44 2S -0.25039 0.00000 0.06266 -0.37182 -0.33775
45 3S 0.20904 0.00000 -2.06624 0.70233 1.05349
46 4PX 0.00000 -0.12829 0.00000 0.00000 0.00000
47 4PY -0.01343 0.00000 -0.03044 0.06067 -0.09428
48 4PZ 0.23775 0.00000 0.12040 -0.00046 0.13837
49 5PX 0.00000 -0.21746 0.00000 0.00000 0.00000
50 5PY -1.17214 0.00000 -1.07972 -0.21260 -0.18052
51 5PZ 1.00750 0.00000 1.34793 -0.03638 0.08366
52 6D 0 -0.18023 0.00000 0.04087 0.10540 -0.07325
53 6D+1 0.00000 -0.00024 0.00000 0.00000 0.00000
54 6D-1 0.05409 0.00000 -0.18825 0.21648 0.23440
55 6D+2 -0.24686 0.00000 -0.06104 -0.27099 -0.32476
56 6D-2 0.00000 -0.18355 0.00000 0.00000 0.00000
57 5 C 1S -0.00231 0.00000 0.01526 0.02029 -0.02042
58 2S 0.25039 0.00000 0.06266 0.37182 -0.33775
59 3S -0.20904 0.00000 -2.06624 -0.70233 1.05349
60 4PX 0.00000 -0.12829 0.00000 0.00000 0.00000
61 4PY -0.01343 0.00000 0.03044 0.06067 0.09428
62 4PZ -0.23775 0.00000 0.12040 0.00046 0.13837
63 5PX 0.00000 -0.21746 0.00000 0.00000 0.00000
64 5PY -1.17214 0.00000 1.07972 -0.21260 0.18052
65 5PZ -1.00750 0.00000 1.34793 0.03638 0.08366
66 6D 0 0.18023 0.00000 0.04087 -0.10540 -0.07325
67 6D+1 0.00000 -0.00024 0.00000 0.00000 0.00000
68 6D-1 0.05409 0.00000 0.18825 0.21648 -0.23440
69 6D+2 0.24686 0.00000 -0.06104 0.27099 -0.32476
70 6D-2 0.00000 0.18355 0.00000 0.00000 0.00000
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90 8 H 1S -0.37752 0.00000 -0.17619 -0.20776 0.09313
91 2S -0.11100 0.00000 0.15694 0.17945 -0.10614
92 3PX 0.00000 0.48819 0.00000 0.00000 0.00000
93 3PY -0.15530 0.00000 -0.28698 -0.23673 -0.05064
94 3PZ -0.22058 0.00000 -0.47284 0.01187 -0.23977
95 9 H 1S 0.37752 0.00000 -0.17619 0.20776 0.09313
96 2S 0.11100 0.00000 0.15694 -0.17945 -0.10614
97 3PX 0.00000 0.48819 0.00000 0.00000 0.00000
98 3PY -0.15530 0.00000 0.28698 -0.23673 0.05064
99 3PZ 0.22058 0.00000 -0.47284 -0.01187 -0.23977
100 10 H 1S -0.06363 0.00000 0.33735 -0.26798 -0.39314
101 2S 0.15286 0.00000 0.03974 0.11768 0.07914
102 3PX 0.00000 0.44689 0.00000 0.00000 0.00000
103 3PY 0.12805 0.00000 0.13893 -0.26621 -0.12778
104 3PZ -0.41506 0.00000 -0.20266 0.05784 -0.12274
105 11 H 1S 0.06363 0.00000 0.33735 0.26798 -0.39314
106 2S -0.15286 0.00000 0.03974 -0.11768 0.07914
107 3PX 0.00000 0.44689 0.00000 0.00000 0.00000
108 3PY 0.12805 0.00000 -0.13893 -0.26621 0.12778
109 3PZ 0.41506 0.00000 -0.20266 -0.05784 -0.12274
81 82 83 84 85
(A2)--V (B1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.96997 1.99406 2.02176 2.02617 2.06663
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26 6D-1 0.00000 0.00000 0.09567 0.00209 0.00000
27 6D+2 0.00000 0.00000 0.04504 -0.02488 0.00000
28 6D-2 -0.41754 -0.16634 0.00000 0.00000 0.36332
29 3 C 1S 0.00000 0.00000 0.00667 -0.07444 0.00000
30 2S 0.00000 0.00000 0.07122 -0.87303 0.00000
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39 6D+1 -0.06809 -0.05144 0.00000 0.00000 0.61254
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41 6D+2 0.00000 0.00000 -0.04504 -0.02488 0.00000
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51 5PZ 0.00000 0.00000 0.98611 1.81197 0.00000
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53 6D+1 -0.22110 0.20722 0.00000 0.00000 0.71115
54 6D-1 0.00000 0.00000 -0.22922 0.10154 0.00000
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56 6D-2 -0.31834 0.22776 0.00000 0.00000 -0.13101
57 5 C 1S 0.00000 0.00000 0.00144 0.02452 0.00000
58 2S 0.00000 0.00000 0.26386 -0.03572 0.00000
59 3S 0.00000 0.00000 1.79536 -4.84602 0.00000
60 4PX 0.08404 0.13438 0.00000 0.00000 -0.09751
61 4PY 0.00000 0.00000 -0.05517 -0.10095 0.00000
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64 5PY 0.00000 0.00000 -1.45455 -2.04386 0.00000
65 5PZ 0.00000 0.00000 -0.98611 1.81197 0.00000
66 6D 0 0.00000 0.00000 0.04711 -0.02062 0.00000
67 6D+1 0.22110 0.20722 0.00000 0.00000 0.71115
68 6D-1 0.00000 0.00000 -0.22922 -0.10154 0.00000
69 6D+2 0.00000 0.00000 0.13712 0.07011 0.00000
70 6D-2 -0.31834 -0.22776 0.00000 0.00000 0.13101
71 6 N 1S 0.00000 0.00000 0.00000 -0.06074 0.00000
72 2S 0.00000 0.00000 0.00000 -1.38784 0.00000
73 3S 0.00000 0.00000 0.00000 4.93955 0.00000
74 4PX 0.00000 0.17248 0.00000 0.00000 -0.16180
75 4PY 0.00000 0.00000 -0.32920 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.04375 0.00000
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78 5PY 0.00000 0.00000 -0.36858 0.00000 0.00000
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81 6D+1 0.00000 0.30809 0.00000 0.00000 -0.06122
82 6D-1 0.00000 0.00000 -0.01245 0.00000 0.00000
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84 6D-2 -0.12128 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 -0.08244 0.00000
86 2S 0.00000 0.00000 0.00000 -0.72610 0.00000
87 3PX 0.00000 0.59323 0.00000 0.00000 0.00608
88 3PY 0.00000 0.00000 -0.57894 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.15454 0.00000
90 8 H 1S 0.00000 0.00000 0.35637 0.26598 0.00000
91 2S 0.00000 0.00000 0.11273 0.83181 0.00000
92 3PX 0.57420 0.23413 0.00000 0.00000 -0.15605
93 3PY 0.00000 0.00000 -0.13671 0.14616 0.00000
94 3PZ 0.00000 0.00000 -0.48591 -0.15206 0.00000
95 9 H 1S 0.00000 0.00000 -0.35637 0.26598 0.00000
96 2S 0.00000 0.00000 -0.11273 0.83181 0.00000
97 3PX -0.57420 0.23413 0.00000 0.00000 -0.15605
98 3PY 0.00000 0.00000 -0.13671 -0.14616 0.00000
99 3PZ 0.00000 0.00000 0.48591 -0.15206 0.00000
100 10 H 1S 0.00000 0.00000 0.38883 -0.14529 0.00000
101 2S 0.00000 0.00000 0.17056 -0.57806 0.00000
102 3PX 0.50569 -0.58134 0.00000 0.00000 -0.17442
103 3PY 0.00000 0.00000 0.08507 0.11024 0.00000
104 3PZ 0.00000 0.00000 -0.03294 -0.24618 0.00000
105 11 H 1S 0.00000 0.00000 -0.38883 -0.14529 0.00000
106 2S 0.00000 0.00000 -0.17056 -0.57806 0.00000
107 3PX -0.50569 -0.58134 0.00000 0.00000 -0.17442
108 3PY 0.00000 0.00000 0.08507 -0.11024 0.00000
109 3PZ 0.00000 0.00000 0.03294 -0.24618 0.00000
86 87 88 89 90
(B2)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 2.13164 2.16326 2.17636 2.22261 2.23627
1 1 C 1S 0.00000 0.00000 -0.08215 0.00000 0.01134
2 2S 0.00000 0.00000 -0.12660 0.00000 0.67538
3 3S 0.00000 0.00000 5.26740 0.00000 0.17899
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8 5PY -1.12918 3.66471 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 2.56639 0.00000 0.33566
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11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.72589 0.44477 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.66826 0.00000 -0.19202
14 6D-2 0.00000 0.00000 0.00000 1.00567 0.00000
15 2 C 1S -0.04145 0.05916 0.01870 0.00000 0.04722
16 2S 0.13882 0.41465 0.12664 0.00000 -0.12500
17 3S 1.64072 -2.17085 -2.01820 0.00000 -2.60588
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22 5PY -0.84120 1.98279 2.05110 0.00000 0.39805
23 5PZ -0.30651 2.02413 0.37538 0.00000 -1.41328
24 6D 0 0.52241 0.06202 0.42368 0.00000 -0.32808
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26 6D-1 0.02986 -0.39903 -0.36424 0.00000 -0.24441
27 6D+2 -0.22166 0.57534 0.23654 0.00000 0.36673
28 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000
29 3 C 1S 0.04145 -0.05916 0.01870 0.00000 0.04722
30 2S -0.13882 -0.41465 0.12664 0.00000 -0.12500
31 3S -1.64072 2.17085 -2.01820 0.00000 -2.60588
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33 4PY -0.24195 0.19293 -0.33363 0.00000 -0.18071
34 4PZ -0.04451 -0.35908 0.59040 0.00000 -0.34324
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36 5PY -0.84120 1.98279 -2.05110 0.00000 -0.39805
37 5PZ 0.30651 -2.02413 0.37538 0.00000 -1.41328
38 6D 0 -0.52241 -0.06202 0.42368 0.00000 -0.32808
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40 6D-1 0.02986 -0.39903 0.36424 0.00000 0.24441
41 6D+2 0.22166 -0.57534 0.23654 0.00000 0.36673
42 6D-2 0.00000 0.00000 0.00000 0.45944 0.00000
43 4 C 1S 0.00285 0.05825 0.03470 0.00000 -0.03906
44 2S -0.33729 0.38286 -0.02048 0.00000 -0.36045
45 3S 0.08977 -1.45824 0.28199 0.00000 2.78552
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47 4PY 0.02231 -0.01541 -0.08504 0.00000 0.08053
48 4PZ 0.38088 -0.06158 0.24655 0.00000 -0.44514
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50 5PY 0.02538 -0.21565 -0.97229 0.00000 -0.38478
51 5PZ 0.29422 1.40814 0.62525 0.00000 -1.34676
52 6D 0 -0.10216 -0.14029 -0.40563 0.00000 0.68733
53 6D+1 0.00000 0.00000 0.00000 0.04425 0.00000
54 6D-1 0.08780 0.21421 0.12598 0.00000 0.17380
55 6D+2 0.07915 0.37423 0.24725 0.00000 -0.04908
56 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000
57 5 C 1S -0.00285 -0.05825 0.03470 0.00000 -0.03906
58 2S 0.33729 -0.38286 -0.02048 0.00000 -0.36045
59 3S -0.08977 1.45824 0.28199 0.00000 2.78552
60 4PX 0.00000 0.00000 0.00000 0.19792 0.00000
61 4PY 0.02231 -0.01541 0.08504 0.00000 -0.08053
62 4PZ -0.38088 0.06158 0.24655 0.00000 -0.44514
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64 5PY 0.02538 -0.21565 0.97229 0.00000 0.38478
65 5PZ -0.29422 -1.40814 0.62525 0.00000 -1.34676
66 6D 0 0.10216 0.14029 -0.40563 0.00000 0.68733
67 6D+1 0.00000 0.00000 0.00000 -0.04425 0.00000
68 6D-1 0.08780 0.21421 -0.12598 0.00000 -0.17380
69 6D+2 -0.07915 -0.37423 0.24725 0.00000 -0.04908
70 6D-2 0.00000 0.00000 0.00000 -0.11660 0.00000
71 6 N 1S 0.00000 0.00000 0.02916 0.00000 -0.00241
72 2S 0.00000 0.00000 1.23188 0.00000 0.34022
73 3S 0.00000 0.00000 -2.86603 0.00000 -0.80923
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.15245 0.50959 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 -0.12777 0.00000 -0.27789
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.35174 -0.75634 0.00000 0.00000 0.00000
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80 6D 0 0.00000 0.00000 0.12647 0.00000 -0.12893
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82 6D-1 0.01764 -0.10784 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 -0.08384 0.00000 -0.25074
84 6D-2 0.00000 0.00000 0.00000 0.39097 0.00000
85 7 H 1S 0.00000 0.00000 0.00195 0.00000 0.12625
86 2S 0.00000 0.00000 0.66567 0.00000 -0.01944
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.45079 -0.46019 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 -0.11476 0.00000 0.02363
90 8 H 1S -0.06443 0.10241 -0.17499 0.00000 0.05519
91 2S 0.16367 -0.25231 -0.35638 0.00000 -0.23183
92 3PX 0.00000 0.00000 0.00000 -0.00230 0.00000
93 3PY 0.28292 -0.04234 0.00545 0.00000 0.15420
94 3PZ 0.40819 0.01681 0.14963 0.00000 0.29029
95 9 H 1S 0.06443 -0.10241 -0.17499 0.00000 0.05519
96 2S -0.16367 0.25231 -0.35638 0.00000 -0.23183
97 3PX 0.00000 0.00000 0.00000 0.00230 0.00000
98 3PY 0.28292 -0.04234 -0.00545 0.00000 -0.15420
99 3PZ -0.40819 -0.01681 0.14963 0.00000 0.29029
100 10 H 1S -0.05338 0.04084 0.12109 0.00000 -0.07529
101 2S -0.04032 -0.23080 0.06624 0.00000 0.27844
102 3PX 0.00000 0.00000 0.00000 0.22877 0.00000
103 3PY 0.10495 0.04018 0.01669 0.00000 -0.01717
104 3PZ -0.17477 -0.23873 -0.20070 0.00000 -0.29560
105 11 H 1S 0.05338 -0.04084 0.12109 0.00000 -0.07529
106 2S 0.04032 0.23080 0.06624 0.00000 0.27844
107 3PX 0.00000 0.00000 0.00000 -0.22877 0.00000
108 3PY 0.10495 0.04018 -0.01669 0.00000 0.01717
109 3PZ 0.17477 0.23873 -0.20070 0.00000 -0.29560
91 92 93 94 95
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 2.27421 2.27565 2.29470 2.36215 2.42896
1 1 C 1S 0.00000 0.00000 -0.08510 0.00000 0.00000
2 2S 0.00000 0.00000 -0.86997 0.00000 0.00000
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5 4PY 0.14907 0.00000 0.00000 0.00000 -0.33344
6 4PZ 0.00000 0.00000 0.56942 0.00000 0.00000
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8 5PY 0.10767 0.00000 0.00000 0.00000 -0.79944
9 5PZ 0.00000 0.00000 2.43761 0.00000 0.00000
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13 6D+2 0.00000 0.00000 -0.46378 0.00000 0.00000
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22 5PY 0.85479 0.00000 1.76852 0.00000 -0.83598
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31 3S 3.14729 0.00000 -3.74149 0.00000 -0.37003
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65 5PZ 1.55719 0.00000 -0.50463 0.00000 1.06390
66 6D 0 -0.46337 0.00000 0.02877 0.00000 0.81536
67 6D+1 0.00000 -0.45894 0.00000 -0.27021 0.00000
68 6D-1 0.15354 0.00000 0.05651 0.00000 0.24740
69 6D+2 0.38159 0.00000 -0.09427 0.00000 -0.12971
70 6D-2 0.00000 0.46925 0.00000 -0.19065 0.00000
71 6 N 1S 0.00000 0.00000 0.00460 0.00000 0.00000
72 2S 0.00000 0.00000 -0.21245 0.00000 0.00000
73 3S 0.00000 0.00000 -0.12196 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 -0.03219 0.00000
75 4PY -0.12646 0.00000 0.00000 0.00000 0.09133
76 4PZ 0.00000 0.00000 0.13675 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.40820 0.00000
78 5PY -0.45339 0.00000 0.00000 0.00000 2.53785
79 5PZ 0.00000 0.00000 0.00740 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.16115 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.53748 0.00000
82 6D-1 0.11909 0.00000 0.00000 0.00000 -0.26926
83 6D+2 0.00000 0.00000 0.05896 0.00000 0.00000
84 6D-2 0.00000 0.10726 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 -0.08293 0.00000 0.00000
86 2S 0.00000 0.00000 0.82422 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.60971 0.00000
88 3PY -0.09678 0.00000 0.00000 0.00000 -0.00753
89 3PZ 0.00000 0.00000 0.57937 0.00000 0.00000
90 8 H 1S 0.09287 0.00000 0.06201 0.00000 0.06053
91 2S -0.53555 0.00000 -0.53710 0.00000 0.02925
92 3PX 0.00000 0.47962 0.00000 -0.39952 0.00000
93 3PY 0.38667 0.00000 0.28929 0.00000 0.12204
94 3PZ -0.03591 0.00000 -0.29357 0.00000 -0.17618
95 9 H 1S -0.09287 0.00000 0.06201 0.00000 -0.06053
96 2S 0.53555 0.00000 -0.53710 0.00000 -0.02925
97 3PX 0.00000 -0.47962 0.00000 -0.39952 0.00000
98 3PY 0.38667 0.00000 -0.28929 0.00000 0.12204
99 3PZ 0.03591 0.00000 -0.29357 0.00000 0.17618
100 10 H 1S -0.07933 0.00000 -0.01103 0.00000 0.12708
101 2S 0.59278 0.00000 0.08165 0.00000 0.14171
102 3PX 0.00000 -0.47242 0.00000 0.03288 0.00000
103 3PY -0.25566 0.00000 -0.12867 0.00000 -0.55389
104 3PZ -0.23858 0.00000 0.07076 0.00000 0.23297
105 11 H 1S 0.07933 0.00000 -0.01103 0.00000 -0.12708
106 2S -0.59278 0.00000 0.08165 0.00000 -0.14171
107 3PX 0.00000 0.47242 0.00000 0.03288 0.00000
108 3PY -0.25566 0.00000 0.12867 0.00000 -0.55389
109 3PZ 0.23858 0.00000 0.07076 0.00000 -0.23297
96 97 98 99 100
(A1)--V (B1)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 2.54184 2.64935 2.73361 2.77409 2.79076
1 1 C 1S -0.00583 0.00000 -0.01913 0.00000 0.00000
2 2S 0.09780 0.00000 -0.51908 0.00000 0.00000
3 3S 0.53727 0.00000 0.41246 0.00000 0.00000
4 4PX 0.00000 0.10608 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.23366 0.00000
6 4PZ 0.06574 0.00000 0.70967 0.00000 0.00000
7 5PX 0.00000 0.08734 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -0.24107 0.00000
9 5PZ 0.09720 0.00000 0.68065 0.00000 0.00000
10 6D 0 0.08432 0.00000 -0.52554 0.00000 0.00000
11 6D+1 0.00000 0.42211 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.56052 0.00000
13 6D+2 0.01651 0.00000 -0.31019 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.37158
15 2 C 1S 0.00032 0.00000 0.01357 -0.07206 0.00000
16 2S 0.01385 0.00000 -0.55575 -0.26218 0.00000
17 3S 0.37533 0.00000 -0.90886 3.22912 0.00000
18 4PX 0.00000 -0.03884 0.00000 0.00000 -0.04850
19 4PY 0.02776 0.00000 -0.50130 0.72297 0.00000
20 4PZ -0.01230 0.00000 0.42061 -0.08952 0.00000
21 5PX 0.00000 -0.10734 0.00000 0.00000 -0.02942
22 5PY 0.19896 0.00000 -0.23242 -0.21506 0.00000
23 5PZ 0.29810 0.00000 0.36988 0.82760 0.00000
24 6D 0 0.03519 0.00000 0.02622 0.24412 0.00000
25 6D+1 0.00000 -0.17356 0.00000 0.00000 -0.38978
26 6D-1 -0.06993 0.00000 0.25693 -0.04104 0.00000
27 6D+2 0.07636 0.00000 0.39387 -0.50604 0.00000
28 6D-2 0.00000 0.44754 0.00000 0.00000 -0.22123
29 3 C 1S 0.00032 0.00000 0.01357 0.07206 0.00000
30 2S 0.01385 0.00000 -0.55575 0.26218 0.00000
31 3S 0.37533 0.00000 -0.90886 -3.22912 0.00000
32 4PX 0.00000 -0.03884 0.00000 0.00000 0.04850
33 4PY -0.02776 0.00000 0.50130 0.72297 0.00000
34 4PZ -0.01230 0.00000 0.42061 0.08952 0.00000
35 5PX 0.00000 -0.10734 0.00000 0.00000 0.02942
36 5PY -0.19896 0.00000 0.23242 -0.21506 0.00000
37 5PZ 0.29810 0.00000 0.36988 -0.82760 0.00000
38 6D 0 0.03519 0.00000 0.02622 -0.24412 0.00000
39 6D+1 0.00000 -0.17356 0.00000 0.00000 0.38978
40 6D-1 0.06993 0.00000 -0.25693 -0.04104 0.00000
41 6D+2 0.07636 0.00000 0.39387 0.50604 0.00000
42 6D-2 0.00000 -0.44754 0.00000 0.00000 -0.22123
43 4 C 1S -0.00365 0.00000 -0.00483 0.04868 0.00000
44 2S 0.12648 0.00000 -0.10750 0.42393 0.00000
45 3S -0.51236 0.00000 -0.34214 -1.87700 0.00000
46 4PX 0.00000 0.10624 0.00000 0.00000 -0.07499
47 4PY 0.78736 0.00000 -0.03339 -0.10687 0.00000
48 4PZ 0.17132 0.00000 -0.05286 0.23893 0.00000
49 5PX 0.00000 0.19529 0.00000 0.00000 -0.02153
50 5PY 0.50437 0.00000 0.18289 0.36132 0.00000
51 5PZ 0.54677 0.00000 0.12951 1.46297 0.00000
52 6D 0 0.13668 0.00000 0.06139 -0.05728 0.00000
53 6D+1 0.00000 -0.12079 0.00000 0.00000 -0.55093
54 6D-1 0.30028 0.00000 -0.16663 0.36701 0.00000
55 6D+2 0.04828 0.00000 -0.00872 0.28688 0.00000
56 6D-2 0.00000 -0.60233 0.00000 0.00000 0.40595
57 5 C 1S -0.00365 0.00000 -0.00483 -0.04868 0.00000
58 2S 0.12648 0.00000 -0.10750 -0.42393 0.00000
59 3S -0.51236 0.00000 -0.34214 1.87700 0.00000
60 4PX 0.00000 0.10624 0.00000 0.00000 0.07499
61 4PY -0.78736 0.00000 0.03339 -0.10687 0.00000
62 4PZ 0.17132 0.00000 -0.05286 -0.23893 0.00000
63 5PX 0.00000 0.19529 0.00000 0.00000 0.02153
64 5PY -0.50437 0.00000 -0.18289 0.36132 0.00000
65 5PZ 0.54677 0.00000 0.12951 -1.46297 0.00000
66 6D 0 0.13668 0.00000 0.06139 0.05728 0.00000
67 6D+1 0.00000 -0.12079 0.00000 0.00000 0.55093
68 6D-1 -0.30028 0.00000 0.16663 0.36701 0.00000
69 6D+2 0.04828 0.00000 -0.00872 -0.28688 0.00000
70 6D-2 0.00000 0.60233 0.00000 0.00000 0.40595
71 6 N 1S -0.04169 0.00000 -0.01017 0.00000 0.00000
72 2S -0.45188 0.00000 -0.35849 0.00000 0.00000
73 3S 1.73316 0.00000 0.59933 0.00000 0.00000
74 4PX 0.00000 -0.02704 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.46181 0.00000
76 4PZ -0.05443 0.00000 0.10893 0.00000 0.00000
77 5PX 0.00000 -0.48745 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 -0.74451 0.00000
79 5PZ -0.99065 0.00000 -0.33443 0.00000 0.00000
80 6D 0 0.52903 0.00000 0.17718 0.00000 0.00000
81 6D+1 0.00000 0.86744 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.21812 0.00000
83 6D+2 -0.49047 0.00000 -0.02477 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 1.07575
85 7 H 1S -0.09492 0.00000 0.83956 0.00000 0.00000
86 2S 0.03590 0.00000 0.42912 0.00000 0.00000
87 3PX 0.00000 0.21676 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.39182 0.00000
89 3PZ -0.04375 0.00000 0.86459 0.00000 0.00000
90 8 H 1S -0.07406 0.00000 0.91144 -0.75786 0.00000
91 2S -0.04905 0.00000 0.45717 -0.20093 0.00000
92 3PX 0.00000 -0.26679 0.00000 0.00000 0.03237
93 3PY 0.04184 0.00000 -0.84970 0.58611 0.00000
94 3PZ -0.01305 0.00000 0.38829 -0.43838 0.00000
95 9 H 1S -0.07406 0.00000 0.91144 0.75786 0.00000
96 2S -0.04905 0.00000 0.45717 0.20093 0.00000
97 3PX 0.00000 -0.26679 0.00000 0.00000 -0.03237
98 3PY -0.04184 0.00000 0.84970 0.58611 0.00000
99 3PZ -0.01305 0.00000 0.38829 0.43838 0.00000
100 10 H 1S -0.57599 0.00000 0.11903 -0.13581 0.00000
101 2S -0.46761 0.00000 -0.06650 -0.28206 0.00000
102 3PX 0.00000 0.28661 0.00000 0.00000 0.00902
103 3PY 0.75235 0.00000 -0.10246 0.18166 0.00000
104 3PZ 0.28915 0.00000 -0.06450 -0.17153 0.00000
105 11 H 1S -0.57599 0.00000 0.11903 0.13581 0.00000
106 2S -0.46761 0.00000 -0.06650 0.28206 0.00000
107 3PX 0.00000 0.28661 0.00000 0.00000 -0.00902
108 3PY -0.75235 0.00000 0.10246 0.18166 0.00000
109 3PZ 0.28915 0.00000 -0.06450 0.17153 0.00000
101 102 103 104 105
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.80519 2.82216 2.91121 3.05154 3.09415
1 1 C 1S -0.13075 0.00000 -0.00794 0.00000 0.04308
2 2S -0.29427 0.00000 -0.78262 0.00000 0.71880
3 3S 7.51056 0.00000 -1.95000 0.00000 -2.56688
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.34269 0.00000 -0.52573 0.00000
6 4PZ -0.66072 0.00000 -0.29332 0.00000 -0.23718
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.31341 0.00000 2.14635 0.00000
9 5PZ 2.58233 0.00000 -1.35185 0.00000 -1.49253
10 6D 0 0.35679 0.00000 -0.04928 0.00000 0.76232
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.21840 0.00000 -1.26598 0.00000
13 6D+2 -0.94495 0.00000 0.21769 0.00000 0.41052
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.07851 0.03898 -0.06872 0.03352 -0.01860
16 2S 0.13735 0.67282 -0.40742 0.54782 0.01209
17 3S -5.29264 -1.45304 3.84971 -0.71921 2.17592
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.09708 0.31147 -0.02562 -0.36676 -0.18468
20 4PZ 0.21897 -0.14691 -0.20760 -0.32825 0.01937
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 2.26354 0.60812 -0.81546 1.04831 -1.29435
23 5PZ -0.62654 -0.64695 1.35188 1.57640 0.41240
24 6D 0 -0.73789 -0.20814 -0.15269 -0.79073 0.57895
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.07972 -0.48192 0.62801 0.38668 -0.13809
27 6D+2 0.24761 -0.04298 -0.53179 -0.40382 0.21992
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.07851 -0.03898 -0.06872 -0.03352 -0.01860
30 2S 0.13735 -0.67282 -0.40742 -0.54782 0.01209
31 3S -5.29264 1.45304 3.84971 0.71921 2.17592
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.09708 0.31147 0.02562 -0.36676 0.18468
34 4PZ 0.21897 0.14691 -0.20760 0.32825 0.01937
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -2.26354 0.60812 0.81546 1.04831 1.29435
37 5PZ -0.62654 0.64695 1.35188 -1.57640 0.41240
38 6D 0 -0.73789 0.20814 -0.15269 0.79073 0.57895
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.07972 -0.48192 -0.62801 0.38668 0.13809
41 6D+2 0.24761 0.04298 -0.53179 0.40382 0.21992
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00008 -0.03189 0.05772 0.03868 0.00672
44 2S 0.25720 0.18142 -0.09118 0.79553 -0.74488
45 3S 1.82832 1.48699 -3.73600 -0.51709 -2.29676
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.01542 0.67712 -0.02767 -0.23005 -0.16053
48 4PZ -0.50684 0.22436 -0.39568 -0.21369 -0.10103
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.63113 0.28386 0.30886 -0.84881 0.71130
51 5PZ -0.91212 -0.63841 1.20716 1.22423 0.22387
52 6D 0 0.08755 -0.17425 0.28159 0.14670 -0.19953
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.18662 0.26142 0.36359 0.12841 -0.63962
55 6D+2 -0.02148 -0.53237 0.75960 0.10846 0.31846
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 C 1S 0.00008 0.03189 0.05772 -0.03868 0.00672
58 2S 0.25720 -0.18142 -0.09118 -0.79553 -0.74488
59 3S 1.82832 -1.48699 -3.73600 0.51709 -2.29676
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.01542 0.67712 0.02767 -0.23005 0.16053
62 4PZ -0.50684 -0.22436 -0.39568 0.21369 -0.10103
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.63113 0.28386 -0.30886 -0.84881 -0.71130
65 5PZ -0.91212 0.63841 1.20716 -1.22423 0.22387
66 6D 0 0.08755 0.17425 0.28159 -0.14670 -0.19953
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.18662 0.26142 -0.36359 0.12841 0.63962
69 6D+2 -0.02148 0.53237 0.75960 -0.10846 0.31846
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00240 0.00000 -0.05248 0.00000 -0.07412
72 2S -0.11409 0.00000 0.04487 0.00000 -1.19810
73 3S -0.59147 0.00000 2.27522 0.00000 3.21159
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.14656 0.00000 0.23077 0.00000
76 4PZ 0.04419 0.00000 -0.32532 0.00000 0.13945
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 0.55127 0.00000 -1.49619 0.00000
79 5PZ 0.27663 0.00000 -1.20698 0.00000 -1.15301
80 6D 0 0.05063 0.00000 0.27635 0.00000 0.34674
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.08462 0.00000 0.46448 0.00000
83 6D+2 -0.16372 0.00000 -0.45248 0.00000 -0.39106
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.88118 0.00000 0.04338 0.00000 -0.72984
86 2S 0.09063 0.00000 -0.23208 0.00000 -0.40759
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 -0.26536 0.00000 -0.72171 0.00000
89 3PZ -0.95544 0.00000 0.21410 0.00000 -0.51471
90 8 H 1S 0.16447 -0.54256 -0.10819 -0.07357 0.17796
91 2S -0.32874 -0.35156 0.14040 -0.00792 0.31178
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.39679 0.50817 -0.09177 -0.18556 0.12812
94 3PZ -0.14485 -0.20639 -0.40284 -0.50913 0.33386
95 9 H 1S 0.16447 0.54256 -0.10819 0.07357 0.17796
96 2S -0.32874 0.35156 0.14040 0.00792 0.31178
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY 0.39679 0.50817 0.09177 -0.18556 -0.12812
99 3PZ -0.14485 0.20639 -0.40284 0.50913 0.33386
100 10 H 1S 0.14863 -0.87303 0.53047 0.03635 0.78273
101 2S 0.19367 -0.27765 0.12361 -0.00226 0.10330
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY -0.13267 0.59510 -0.17164 0.11118 -0.66347
104 3PZ 0.11423 0.67425 -0.61640 -0.12723 -0.25306
105 11 H 1S 0.14863 0.87303 0.53047 -0.03635 0.78273
106 2S 0.19367 0.27765 0.12361 0.00226 0.10330
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.13267 0.59510 0.17164 0.11118 0.66347
109 3PZ 0.11423 -0.67425 -0.61640 0.12723 -0.25306
106 107 108 109
(B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 3.21995 3.27232 3.30283 3.91263
1 1 C 1S 0.00000 0.03426 0.00000 -0.04110
2 2S 0.00000 -0.06140 0.00000 -0.16745
3 3S 0.00000 -2.09351 0.00000 1.45257
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY -0.31558 0.00000 -0.34672 0.00000
6 4PZ 0.00000 0.38923 0.00000 -0.38348
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY -0.05174 0.00000 -0.00231 0.00000
9 5PZ 0.00000 -0.28828 0.00000 0.24923
10 6D 0 0.00000 -0.86869 0.00000 1.53789
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.39574 0.00000 0.23902 0.00000
13 6D+2 0.00000 -0.10610 0.00000 0.58601
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02139 -0.01594 0.01639 0.03890
16 2S -0.16155 0.25713 -0.24406 0.20345
17 3S 0.53241 1.48008 -0.91530 -1.43726
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY 0.04275 0.20155 -0.29710 -0.35526
20 4PZ -0.36768 0.28762 0.26761 0.17798
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY -0.19626 -0.58441 -0.19007 0.07787
23 5PZ 0.10805 0.11598 -0.05165 -0.11845
24 6D 0 -0.34157 -0.07039 0.21099 0.63742
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.18598 -0.33919 1.02007 1.24697
27 6D+2 -0.35249 -0.30857 0.45860 0.63794
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.02139 -0.01594 -0.01639 0.03890
30 2S 0.16155 0.25713 0.24406 0.20345
31 3S -0.53241 1.48008 0.91530 -1.43726
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY 0.04275 -0.20155 -0.29710 0.35526
34 4PZ 0.36768 0.28762 -0.26761 0.17798
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY -0.19626 0.58441 -0.19007 -0.07787
37 5PZ -0.10805 0.11598 0.05165 -0.11845
38 6D 0 0.34157 -0.07039 -0.21099 0.63742
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.18598 0.33919 1.02007 -1.24697
41 6D+2 0.35249 -0.30857 -0.45860 0.63794
42 6D-2 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.02239 0.03212 -0.02359 -0.00084
44 2S -0.26024 -0.24266 0.08708 -0.08289
45 3S -1.26578 -1.52178 0.91966 0.63098
46 4PX 0.00000 0.00000 0.00000 0.00000
47 4PY 0.46087 0.33507 0.40324 0.17758
48 4PZ -0.47230 -0.20163 0.28433 0.19053
49 5PX 0.00000 0.00000 0.00000 0.00000
50 5PY 0.48794 0.72294 0.22275 0.19391
51 5PZ -0.32211 0.01632 -0.07580 -0.23168
52 6D 0 0.56830 -0.66622 0.00408 -0.39375
53 6D+1 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.37718 0.19263 1.13367 1.13317
55 6D+2 0.51188 -0.03281 -0.34186 -0.24214
56 6D-2 0.00000 0.00000 0.00000 0.00000
57 5 C 1S -0.02239 0.03212 0.02359 -0.00084
58 2S 0.26024 -0.24266 -0.08708 -0.08289
59 3S 1.26578 -1.52178 -0.91966 0.63098
60 4PX 0.00000 0.00000 0.00000 0.00000
61 4PY 0.46087 -0.33507 0.40324 -0.17758
62 4PZ 0.47230 -0.20163 -0.28433 0.19053
63 5PX 0.00000 0.00000 0.00000 0.00000
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105 11 H 1S 0.00000 -0.00320 -0.00398 0.00000 -0.00803
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108 3PY 0.00000 0.00011 -0.00036 0.00000 -0.00032
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93 3PY -0.00405 0.00000 0.00107
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95 9 H 1S -0.00566 0.00000 -0.00002 -0.00029 0.19187
96 2S -0.00234 0.00000 -0.00001 -0.00042 0.06645
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99 3PZ -0.00042 0.00000 0.00001 0.00003 0.00699
100 10 H 1S -0.00790 0.00000 -0.00036 -0.00170 0.00352
101 2S -0.00467 0.00000 0.00019 -0.00110 0.00437
102 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
103 3PY -0.00016 0.00000 0.00008 0.00001 -0.00019
104 3PZ 0.00118 0.00000 0.00000 -0.00002 0.00008
105 11 H 1S 0.00707 0.00000 0.00017 -0.00011 -0.01240
106 2S 0.00463 0.00000 0.00005 0.00001 -0.01024
107 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
108 3PY 0.00032 0.00000 -0.00001 -0.00001 0.00072
109 3PZ 0.00015 0.00000 0.00000 -0.00001 0.00143
96 97 98 99 100
96 2S 0.02657
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98 3PY 0.00405 0.00000 0.00107
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100 10 H 1S 0.00707 0.00000 -0.00017 -0.00011 0.19434
101 2S 0.00463 0.00000 -0.00005 0.00001 0.06119
102 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
103 3PY -0.00032 0.00000 -0.00001 0.00001 -0.01276
104 3PZ 0.00015 0.00000 0.00000 -0.00001 -0.00840
105 11 H 1S -0.00790 0.00000 0.00036 -0.00170 -0.00493
106 2S -0.00467 0.00000 -0.00019 -0.00110 -0.00880
107 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
108 3PY 0.00016 0.00000 0.00008 -0.00001 0.00048
109 3PZ 0.00118 0.00000 0.00000 -0.00002 0.00018
101 102 103 104 105
101 2S 0.02127
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104 3PZ -0.00234 0.00000 0.00057 0.00054
105 11 H 1S -0.00880 0.00000 -0.00048 0.00018 0.19434
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109 3PZ -0.00234 0.00000 -0.00057 0.00054
Beta Density Matrix:
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1 1 C 1S 1.03146
2 2S -0.05593 0.14947
3 3S -0.06181 0.10459 0.09240
4 4PX 0.00000 0.00000 0.00000 0.13832
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6 4PZ -0.00165 0.00752 -0.01244 0.00000 0.00000
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9 5PZ -0.00682 0.01195 0.00783 0.00000 0.00000
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13 6D+2 0.00216 -0.00536 -0.00224 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00808 -0.01664 0.00031 0.00000 -0.03240
16 2S -0.01626 0.03072 0.00511 0.00000 0.06648
17 3S -0.00149 0.00622 -0.00916 0.00000 0.04624
18 4PX 0.00000 0.00000 0.00000 0.09776 0.00000
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20 4PZ 0.01972 -0.04103 -0.02198 0.00000 -0.07592
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23 5PZ 0.00650 -0.01465 -0.00423 0.00000 -0.02515
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27 6D+2 0.00254 -0.00450 -0.00215 0.00000 -0.00107
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29 3 C 1S 0.00808 -0.01664 0.00031 0.00000 0.03240
30 2S -0.01626 0.03072 0.00511 0.00000 -0.06648
31 3S -0.00149 0.00622 -0.00916 0.00000 -0.04624
32 4PX 0.00000 0.00000 0.00000 0.09776 0.00000
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94 3PZ -0.00029 -0.00057 0.00000 -0.00006 -0.00033
95 9 H 1S 0.00937 0.02445 0.00000 -0.00354 0.01032
96 2S 0.01578 0.01943 0.00000 0.00015 0.00539
97 3PX 0.00000 0.00000 0.00238 0.00000 0.00000
98 3PY -0.00136 0.00057 0.00000 -0.00095 0.00068
99 3PZ 0.00060 -0.00344 0.00000 0.00050 -0.00092
100 10 H 1S 0.02123 0.01102 0.00000 0.00322 0.00849
101 2S 0.01526 0.00481 0.00000 0.00469 0.00240
102 3PX 0.00000 0.00000 -0.00075 0.00000 0.00000
103 3PY -0.00019 -0.00054 0.00000 0.00064 -0.00072
104 3PZ 0.00077 0.00032 0.00000 -0.00022 -0.00060
105 11 H 1S -0.14063 0.09635 0.00000 -0.06045 0.02091
106 2S -0.04781 0.03526 0.00000 -0.02108 0.00852
107 3PX 0.00000 0.00000 0.00345 0.00000 0.00000
108 3PY -0.00674 0.00717 0.00000 -0.00320 0.00119
109 3PZ 0.00793 0.00001 0.00000 0.00225 0.00000
66 67 68 69 70
66 6D 0 0.00176
67 6D+1 0.00000 0.00092
68 6D-1 0.00042 0.00000 0.00288
69 6D+2 0.00095 0.00000 -0.00026 0.00089
70 6D-2 0.00000 0.00040 0.00000 0.00000 0.00095
71 6 N 1S 0.00048 0.00000 -0.00672 0.00225 0.00000
72 2S -0.00021 0.00000 0.01300 -0.00370 0.00000
73 3S 0.00108 0.00000 0.01371 -0.00272 0.00000
74 4PX 0.00000 0.00648 0.00000 0.00000 0.01318
75 4PY -0.00172 0.00000 -0.01469 0.00341 0.00000
76 4PZ 0.01641 0.00000 0.00546 0.01298 0.00000
77 5PX 0.00000 0.00528 0.00000 0.00000 0.00969
78 5PY -0.00063 0.00000 -0.00670 0.00162 0.00000
79 5PZ 0.01313 0.00000 0.00576 0.00969 0.00000
80 6D 0 -0.00042 0.00000 -0.00006 -0.00043 0.00000
81 6D+1 0.00000 -0.00036 0.00000 0.00000 -0.00091
82 6D-1 0.00040 0.00000 0.00126 -0.00021 0.00000
83 6D+2 0.00053 0.00000 0.00005 0.00046 0.00000
84 6D-2 0.00000 0.00041 0.00000 0.00000 -0.00006
85 7 H 1S -0.00052 0.00000 0.00074 0.00054 0.00000
86 2S 0.00059 0.00000 0.00043 0.00068 0.00000
87 3PX 0.00000 -0.00031 0.00000 0.00000 -0.00015
88 3PY -0.00005 0.00000 0.00025 -0.00002 0.00000
89 3PZ -0.00010 0.00000 -0.00001 0.00002 0.00000
90 8 H 1S -0.00064 0.00000 -0.00085 -0.00060 0.00000
91 2S -0.00142 0.00000 -0.00168 -0.00111 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.00006
93 3PY -0.00005 0.00000 -0.00011 -0.00003 0.00000
94 3PZ 0.00001 0.00000 0.00003 0.00001 0.00000
95 9 H 1S -0.00010 0.00000 0.00976 -0.00121 0.00000
96 2S -0.00170 0.00000 0.00398 -0.00148 0.00000
97 3PX 0.00000 -0.00040 0.00000 0.00000 -0.00001
98 3PY 0.00019 0.00000 0.00036 0.00003 0.00000
99 3PZ 0.00032 0.00000 0.00051 0.00006 0.00000
100 10 H 1S 0.00030 0.00000 0.00097 0.00142 0.00000
101 2S 0.00010 0.00000 0.00121 0.00040 0.00000
102 3PX 0.00000 0.00024 0.00000 0.00000 0.00021
103 3PY 0.00011 0.00000 0.00007 -0.00003 0.00000
104 3PZ -0.00027 0.00000 -0.00009 -0.00027 0.00000
105 11 H 1S -0.00440 0.00000 -0.01167 -0.00284 0.00000
106 2S -0.00214 0.00000 -0.00499 -0.00086 0.00000
107 3PX 0.00000 -0.00013 0.00000 0.00000 0.00026
108 3PY -0.00026 0.00000 -0.00029 -0.00035 0.00000
109 3PZ -0.00032 0.00000 0.00046 -0.00014 0.00000
71 72 73 74 75
71 6 N 1S 1.03856
72 2S -0.07471 0.19417
73 3S -0.10350 0.19695 0.20316
74 4PX 0.00000 0.00000 0.00000 0.18330
75 4PY 0.00000 0.00000 0.00000 0.00000 0.21165
76 4PZ -0.02256 0.05583 0.07797 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.13511 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.09614
79 5PZ -0.02075 0.06036 0.07701 0.00000 0.00000
80 6D 0 0.00103 -0.00262 -0.00343 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.01265 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01773
83 6D+2 0.00143 -0.00333 -0.00271 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00084 0.00155 0.00164 0.00000 0.00000
86 2S 0.00130 -0.00133 -0.00185 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 -0.00218 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 -0.00049
89 3PZ -0.00034 0.00052 0.00076 0.00000 0.00000
90 8 H 1S -0.00232 0.00406 0.01127 0.00000 0.01310
91 2S -0.00138 0.00034 0.00112 0.00000 0.01128
92 3PX 0.00000 0.00000 0.00000 -0.00057 0.00000
93 3PY -0.00031 0.00040 -0.00029 0.00000 0.00061
94 3PZ -0.00018 0.00029 0.00059 0.00000 0.00041
95 9 H 1S -0.00232 0.00406 0.01127 0.00000 -0.01310
96 2S -0.00138 0.00034 0.00112 0.00000 -0.01128
97 3PX 0.00000 0.00000 0.00000 -0.00057 0.00000
98 3PY 0.00031 -0.00040 0.00029 0.00000 0.00061
99 3PZ -0.00018 0.00029 0.00059 0.00000 -0.00041
100 10 H 1S 0.00885 -0.02154 -0.02423 0.00000 -0.02463
101 2S 0.00474 -0.00915 -0.01007 0.00000 -0.01645
102 3PX 0.00000 0.00000 0.00000 0.00324 0.00000
103 3PY 0.00079 -0.00089 -0.00067 0.00000 -0.00189
104 3PZ -0.00042 0.00078 0.00060 0.00000 0.00131
105 11 H 1S 0.00885 -0.02154 -0.02423 0.00000 0.02463
106 2S 0.00474 -0.00915 -0.01007 0.00000 0.01645
107 3PX 0.00000 0.00000 0.00000 0.00324 0.00000
108 3PY -0.00079 0.00089 0.00067 0.00000 -0.00189
109 3PZ -0.00042 0.00078 0.00060 0.00000 -0.00131
76 77 78 79 80
76 4PZ 0.30993
77 5PX 0.00000 0.10032
78 5PY 0.00000 0.00000 0.04390
79 5PZ 0.24044 0.00000 0.00000 0.19077
80 6D 0 -0.01195 0.00000 0.00000 -0.00858 0.00069
81 6D+1 0.00000 -0.00920 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00791 0.00000 0.00000
83 6D+2 0.00652 0.00000 0.00000 0.00519 -0.00005
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00072 0.00000 0.00000 0.00469 0.00052
86 2S 0.00768 0.00000 0.00000 0.00925 0.00030
87 3PX 0.00000 -0.00195 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.00025 0.00000 0.00000
89 3PZ -0.00021 0.00000 0.00000 -0.00005 -0.00003
90 8 H 1S -0.01927 0.00000 0.00961 -0.01819 0.00072
91 2S -0.02617 0.00000 0.00637 -0.02182 0.00083
92 3PX 0.00000 -0.00068 0.00000 0.00000 0.00000
93 3PY 0.00002 0.00000 0.00001 0.00035 0.00000
94 3PZ 0.00022 0.00000 0.00026 0.00042 0.00008
95 9 H 1S -0.01927 0.00000 -0.00961 -0.01819 0.00072
96 2S -0.02617 0.00000 -0.00637 -0.02182 0.00083
97 3PX 0.00000 -0.00068 0.00000 0.00000 0.00000
98 3PY -0.00002 0.00000 0.00001 -0.00035 0.00000
99 3PZ 0.00022 0.00000 -0.00026 0.00042 0.00008
100 10 H 1S -0.01313 0.00000 -0.00974 -0.02329 -0.00339
101 2S -0.00505 0.00000 -0.00697 -0.00852 -0.00105
102 3PX 0.00000 0.00230 0.00000 0.00000 0.00000
103 3PY 0.00175 0.00000 -0.00095 0.00199 0.00020
104 3PZ -0.00408 0.00000 0.00060 -0.00277 0.00027
105 11 H 1S -0.01313 0.00000 0.00974 -0.02329 -0.00339
106 2S -0.00505 0.00000 0.00697 -0.00852 -0.00105
107 3PX 0.00000 0.00230 0.00000 0.00000 0.00000
108 3PY -0.00175 0.00000 -0.00095 -0.00199 -0.00020
109 3PZ -0.00408 0.00000 -0.00060 -0.00277 0.00027
81 82 83 84 85
81 6D+1 0.00089
82 6D-1 0.00000 0.00165
83 6D+2 0.00000 0.00000 0.00045
84 6D-2 0.00000 0.00000 0.00000 0.00048
85 7 H 1S 0.00000 0.00000 0.00028 0.00000 0.19237
86 2S 0.00000 0.00000 0.00059 0.00000 0.06530
87 3PX 0.00009 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 -0.00004 0.00000 0.01497
90 8 H 1S 0.00000 0.00005 0.00031 0.00000 -0.01461
91 2S 0.00000 -0.00040 -0.00044 0.00000 -0.01345
92 3PX 0.00000 0.00000 0.00000 0.00024 0.00000
93 3PY 0.00000 -0.00010 -0.00005 0.00000 0.00087
94 3PZ 0.00000 -0.00008 0.00008 0.00000 0.00143
95 9 H 1S 0.00000 -0.00005 0.00031 0.00000 -0.01461
96 2S 0.00000 0.00040 -0.00044 0.00000 -0.01345
97 3PX 0.00000 0.00000 0.00000 -0.00024 0.00000
98 3PY 0.00000 -0.00010 0.00005 0.00000 -0.00087
99 3PZ 0.00000 0.00008 0.00008 0.00000 0.00143
100 10 H 1S 0.00000 0.00320 -0.00398 0.00000 -0.00803
101 2S 0.00000 0.00189 -0.00111 0.00000 -0.00533
102 3PX -0.00024 0.00000 0.00000 0.00022 0.00000
103 3PY 0.00000 0.00011 0.00036 0.00000 0.00032
104 3PZ 0.00000 -0.00008 0.00005 0.00000 -0.00023
105 11 H 1S 0.00000 -0.00320 -0.00398 0.00000 -0.00803
106 2S 0.00000 -0.00189 -0.00111 0.00000 -0.00533
107 3PX -0.00024 0.00000 0.00000 -0.00022 0.00000
108 3PY 0.00000 0.00011 -0.00036 0.00000 -0.00032
109 3PZ 0.00000 0.00008 0.00005 0.00000 -0.00023
86 87 88 89 90
86 2S 0.02508
87 3PX 0.00000 0.00018
88 3PY 0.00000 0.00000 0.00015
89 3PZ 0.00444 0.00000 0.00000 0.00133
90 8 H 1S -0.01231 0.00000 -0.00180 -0.00018 0.19187
91 2S -0.00769 0.00000 -0.00100 -0.00068 0.06645
92 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
93 3PY 0.00096 0.00000 0.00001 -0.00005 -0.01329
94 3PZ 0.00055 0.00000 -0.00007 0.00007 0.00699
95 9 H 1S -0.01231 0.00000 0.00180 -0.00018 -0.00778
96 2S -0.00769 0.00000 0.00100 -0.00068 -0.00566
97 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
98 3PY -0.00096 0.00000 0.00001 0.00005 0.00002
99 3PZ 0.00055 0.00000 0.00007 0.00007 -0.00029
100 10 H 1S -0.00736 0.00000 0.00038 -0.00006 -0.01240
101 2S -0.00366 0.00000 0.00037 -0.00011 -0.01024
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00044 0.00000 0.00002 0.00000 -0.00072
104 3PZ -0.00020 0.00000 -0.00002 0.00000 0.00143
105 11 H 1S -0.00736 0.00000 -0.00038 -0.00006 0.00352
106 2S -0.00366 0.00000 -0.00037 -0.00011 0.00437
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY -0.00044 0.00000 0.00002 0.00000 0.00019
109 3PZ -0.00020 0.00000 0.00002 0.00000 0.00008
91 92 93 94 95
91 2S 0.02657
92 3PX 0.00000 0.00021
93 3PY -0.00405 0.00000 0.00107
94 3PZ 0.00208 0.00000 -0.00049 0.00040
95 9 H 1S -0.00566 0.00000 -0.00002 -0.00029 0.19187
96 2S -0.00234 0.00000 -0.00001 -0.00042 0.06645
97 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000
98 3PY 0.00001 0.00000 0.00002 -0.00001 0.01329
99 3PZ -0.00042 0.00000 0.00001 0.00003 0.00699
100 10 H 1S -0.00790 0.00000 -0.00036 -0.00170 0.00352
101 2S -0.00467 0.00000 0.00019 -0.00110 0.00437
102 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
103 3PY -0.00016 0.00000 0.00008 0.00001 -0.00019
104 3PZ 0.00118 0.00000 0.00000 -0.00002 0.00008
105 11 H 1S 0.00707 0.00000 0.00017 -0.00011 -0.01240
106 2S 0.00463 0.00000 0.00005 0.00001 -0.01024
107 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
108 3PY 0.00032 0.00000 -0.00001 -0.00001 0.00072
109 3PZ 0.00015 0.00000 0.00000 -0.00001 0.00143
96 97 98 99 100
96 2S 0.02657
97 3PX 0.00000 0.00021
98 3PY 0.00405 0.00000 0.00107
99 3PZ 0.00208 0.00000 0.00049 0.00040
100 10 H 1S 0.00707 0.00000 -0.00017 -0.00011 0.19434
101 2S 0.00463 0.00000 -0.00005 0.00001 0.06119
102 3PX 0.00000 -0.00008 0.00000 0.00000 0.00000
103 3PY -0.00032 0.00000 -0.00001 0.00001 -0.01276
104 3PZ 0.00015 0.00000 0.00000 -0.00001 -0.00840
105 11 H 1S -0.00790 0.00000 0.00036 -0.00170 -0.00493
106 2S -0.00467 0.00000 -0.00019 -0.00110 -0.00880
107 3PX 0.00000 0.00013 0.00000 0.00000 0.00000
108 3PY 0.00016 0.00000 0.00008 -0.00001 0.00048
109 3PZ 0.00118 0.00000 0.00000 -0.00002 0.00018
101 102 103 104 105
101 2S 0.02127
102 3PX 0.00000 0.00017
103 3PY -0.00361 0.00000 0.00097
104 3PZ -0.00234 0.00000 0.00057 0.00054
105 11 H 1S -0.00880 0.00000 -0.00048 0.00018 0.19434
106 2S -0.00519 0.00000 0.00023 0.00048 0.06119
107 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
108 3PY -0.00023 0.00000 -0.00006 -0.00001 0.01276
109 3PZ 0.00048 0.00000 0.00001 0.00008 -0.00840
106 107 108 109
106 2S 0.02127
107 3PX 0.00000 0.00017
108 3PY 0.00361 0.00000 0.00097
109 3PZ -0.00234 0.00000 -0.00057 0.00054
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06292
2 2S -0.02306 0.29894
3 3S -0.02220 0.16744 0.18480
4 4PX 0.00000 0.00000 0.00000 0.27665
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42217
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10225 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07494
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 -0.00057 0.00004 0.00000 -0.00206
16 2S -0.00056 0.01160 0.00357 0.00000 0.03002
17 3S -0.00019 0.00435 -0.01057 0.00000 0.01925
18 4PX 0.00000 0.00000 0.00000 0.02030 0.00000
19 4PY -0.00200 0.02977 0.02096 0.00000 0.04770
20 4PZ -0.00075 0.01104 0.00545 0.00000 0.02838
21 5PX 0.00000 0.00000 0.00000 0.03241 0.00000
22 5PY -0.00146 0.01687 0.00641 0.00000 0.00536
23 5PZ -0.00083 0.00829 0.00266 0.00000 0.00850
24 6D 0 -0.00002 0.00016 0.00005 0.00000 0.00024
25 6D+1 0.00000 0.00000 0.00000 0.00083 0.00000
26 6D-1 -0.00056 0.00393 0.00154 0.00000 0.00564
27 6D+2 -0.00031 0.00190 0.00040 0.00000 0.00023
28 6D-2 0.00000 0.00000 0.00000 0.00373 0.00000
29 3 C 1S 0.00000 -0.00057 0.00004 0.00000 -0.00206
30 2S -0.00056 0.01160 0.00357 0.00000 0.03002
31 3S -0.00019 0.00435 -0.01057 0.00000 0.01925
32 4PX 0.00000 0.00000 0.00000 0.02030 0.00000
33 4PY -0.00200 0.02977 0.02096 0.00000 0.04770
34 4PZ -0.00075 0.01104 0.00545 0.00000 0.02838
35 5PX 0.00000 0.00000 0.00000 0.03241 0.00000
36 5PY -0.00146 0.01687 0.00641 0.00000 0.00536
37 5PZ -0.00083 0.00829 0.00266 0.00000 0.00850
38 6D 0 -0.00002 0.00016 0.00005 0.00000 0.00024
39 6D+1 0.00000 0.00000 0.00000 0.00083 0.00000
40 6D-1 -0.00056 0.00393 0.00154 0.00000 0.00564
41 6D+2 -0.00031 0.00190 0.00040 0.00000 0.00023
42 6D-2 0.00000 0.00000 0.00000 0.00373 0.00000
43 4 C 1S 0.00000 0.00000 0.00021 0.00000 0.00000
44 2S 0.00000 -0.00007 -0.00256 0.00000 -0.00011
45 3S 0.00004 -0.00061 -0.00142 0.00000 -0.00074
46 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
47 4PY 0.00000 -0.00003 -0.00176 0.00000 -0.00003
48 4PZ 0.00000 -0.00033 -0.00147 0.00000 -0.00037
49 5PX 0.00000 0.00000 0.00000 -0.00087 0.00000
50 5PY 0.00010 -0.00136 -0.00096 0.00000 -0.00009
51 5PZ 0.00017 -0.00227 -0.00422 0.00000 -0.00107
52 6D 0 0.00000 0.00001 0.00023 0.00000 0.00002
53 6D+1 0.00000 0.00000 0.00000 0.00014 0.00000
54 6D-1 0.00000 0.00016 0.00035 0.00000 0.00020
55 6D+2 0.00000 -0.00001 -0.00010 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
57 5 C 1S 0.00000 0.00000 0.00021 0.00000 0.00000
58 2S 0.00000 -0.00007 -0.00256 0.00000 -0.00011
59 3S 0.00004 -0.00061 -0.00142 0.00000 -0.00074
60 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
61 4PY 0.00000 -0.00003 -0.00176 0.00000 -0.00003
62 4PZ 0.00000 -0.00033 -0.00147 0.00000 -0.00037
63 5PX 0.00000 0.00000 0.00000 -0.00087 0.00000
64 5PY 0.00010 -0.00136 -0.00096 0.00000 -0.00009
65 5PZ 0.00017 -0.00227 -0.00422 0.00000 -0.00107
66 6D 0 0.00000 0.00001 0.00023 0.00000 0.00002
67 6D+1 0.00000 0.00000 0.00000 0.00014 0.00000
68 6D-1 0.00000 0.00016 0.00035 0.00000 0.00020
69 6D+2 0.00000 -0.00001 -0.00010 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
71 6 N 1S 0.00000 0.00000 0.00003 0.00000 0.00000
72 2S 0.00000 0.00000 -0.00007 0.00000 0.00000
73 3S 0.00000 0.00007 0.00045 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 -0.00242 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 -0.00078 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 -0.00005
79 5PZ 0.00001 -0.00010 -0.01352 0.00000 0.00000
80 6D 0 0.00000 0.00000 -0.00015 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 -0.00433 0.05220 0.06489 0.00000 0.00000
86 2S -0.00109 0.01170 0.02533 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00229 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00244
89 3PZ -0.00117 0.00811 0.00389 0.00000 0.00000
90 8 H 1S 0.00001 -0.00054 -0.00621 0.00000 -0.00162
91 2S 0.00019 -0.00251 -0.00985 0.00000 -0.00547
92 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
93 3PY 0.00000 0.00003 -0.00016 0.00000 0.00018
94 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001
95 9 H 1S 0.00001 -0.00054 -0.00621 0.00000 -0.00162
96 2S 0.00019 -0.00251 -0.00985 0.00000 -0.00547
97 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
98 3PY 0.00000 0.00003 -0.00016 0.00000 0.00018
99 3PZ 0.00000 0.00001 0.00003 0.00000 0.00001
100 10 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000
101 2S 0.00000 0.00012 0.00059 0.00000 0.00027
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 0.00001 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.00011 0.00000 0.00000
106 2S 0.00000 0.00012 0.00059 0.00000 0.00027
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
6 7 8 9 10
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107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00003 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.05017
87 3PX 0.00000 0.00037
88 3PY 0.00000 0.00000 0.00031
89 3PZ 0.00000 0.00000 0.00000 0.00266
90 8 H 1S -0.00190 0.00000 -0.00002 0.00000 0.38375
91 2S -0.00393 0.00000 -0.00011 -0.00005 0.09102
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00011 0.00000 0.00000 0.00000 0.00000
94 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000
95 9 H 1S -0.00190 0.00000 -0.00002 0.00000 0.00000
96 2S -0.00393 0.00000 -0.00011 -0.00005 -0.00001
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 3PY -0.00011 0.00000 0.00000 0.00000 0.00000
99 3PZ -0.00004 0.00000 0.00000 0.00000 0.00000
100 10 H 1S -0.00002 0.00000 0.00000 0.00000 -0.00013
101 2S -0.00013 0.00000 0.00000 0.00000 -0.00165
102 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
104 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
105 11 H 1S -0.00002 0.00000 0.00000 0.00000 0.00000
106 2S -0.00013 0.00000 0.00000 0.00000 0.00000
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94 95
91 2S 0.05314
92 3PX 0.00000 0.00041
93 3PY 0.00000 0.00000 0.00215
94 3PZ 0.00000 0.00000 0.00000 0.00080
95 9 H 1S -0.00001 0.00000 0.00000 0.00000 0.38375
96 2S -0.00008 0.00000 0.00000 0.00000 0.09102
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 -0.00127 0.00000 0.00000 -0.00002 0.00000
101 2S -0.00245 0.00000 0.00000 -0.00015 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 -0.00016 0.00000 0.00000 0.00000 0.00000
105 11 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00013
106 2S 0.00005 0.00000 0.00000 0.00000 -0.00165
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
96 97 98 99 100
96 2S 0.05314
97 3PX 0.00000 0.00041
98 3PY 0.00000 0.00000 0.00215
99 3PZ 0.00000 0.00000 0.00000 0.00080
100 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.38868
101 2S 0.00005 0.00000 0.00000 0.00000 0.08381
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
105 11 H 1S -0.00127 0.00000 0.00000 -0.00002 0.00000
106 2S -0.00245 0.00000 0.00000 -0.00015 -0.00003
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
109 3PZ -0.00016 0.00000 0.00000 0.00000 0.00000
101 102 103 104 105
101 2S 0.04253
102 3PX 0.00000 0.00033
103 3PY 0.00000 0.00000 0.00194
104 3PZ 0.00000 0.00000 0.00000 0.00108
105 11 H 1S -0.00003 0.00000 0.00000 0.00000 0.38868
106 2S -0.00026 0.00000 0.00000 0.00000 0.08381
107 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
108 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 107 108 109
106 2S 0.04253
107 3PX 0.00000 0.00033
108 3PY 0.00000 0.00000 0.00194
109 3PZ 0.00000 0.00000 0.00000 0.00108
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99869 0.99934 0.99934 0.00000
2 2S 0.67518 0.33759 0.33759 0.00000
3 3S 0.41506 0.20753 0.20753 0.00000
4 4PX 0.49353 0.24677 0.24677 0.00000
5 4PY 0.76840 0.38420 0.38420 0.00000
6 4PZ 0.73278 0.36639 0.36639 0.00000
7 5PX 0.40581 0.20291 0.20291 0.00000
8 5PY 0.19432 0.09716 0.09716 0.00000
9 5PZ 0.17053 0.08527 0.08527 0.00000
10 6D 0 0.02403 0.01201 0.01201 0.00000
11 6D+1 0.00637 0.00318 0.00318 0.00000
12 6D-1 0.02408 0.01204 0.01204 0.00000
13 6D+2 0.01295 0.00647 0.00647 0.00000
14 6D-2 0.01660 0.00830 0.00830 0.00000
15 2 C 1S 1.99869 0.99934 0.99934 0.00000
16 2S 0.66319 0.33160 0.33160 0.00000
17 3S 0.47223 0.23612 0.23612 0.00000
18 4PX 0.54925 0.27462 0.27462 0.00000
19 4PY 0.72979 0.36490 0.36490 0.00000
20 4PZ 0.74831 0.37415 0.37415 0.00000
21 5PX 0.46891 0.23445 0.23445 0.00000
22 5PY 0.21923 0.10962 0.10962 0.00000
23 5PZ 0.19855 0.09928 0.09928 0.00000
24 6D 0 0.02241 0.01121 0.01121 0.00000
25 6D+1 0.01061 0.00530 0.00530 0.00000
26 6D-1 0.02699 0.01349 0.01349 0.00000
27 6D+2 0.00922 0.00461 0.00461 0.00000
28 6D-2 0.00770 0.00385 0.00385 0.00000
29 3 C 1S 1.99869 0.99934 0.99934 0.00000
30 2S 0.66319 0.33160 0.33160 0.00000
31 3S 0.47223 0.23612 0.23612 0.00000
32 4PX 0.54925 0.27462 0.27462 0.00000
33 4PY 0.72979 0.36490 0.36490 0.00000
34 4PZ 0.74831 0.37415 0.37415 0.00000
35 5PX 0.46891 0.23445 0.23445 0.00000
36 5PY 0.21923 0.10962 0.10962 0.00000
37 5PZ 0.19855 0.09928 0.09928 0.00000
38 6D 0 0.02241 0.01121 0.01121 0.00000
39 6D+1 0.01061 0.00530 0.00530 0.00000
40 6D-1 0.02699 0.01349 0.01349 0.00000
41 6D+2 0.00922 0.00461 0.00461 0.00000
42 6D-2 0.00770 0.00385 0.00385 0.00000
43 4 C 1S 1.99859 0.99930 0.99930 0.00000
44 2S 0.67990 0.33995 0.33995 0.00000
45 3S 0.36274 0.18137 0.18137 0.00000
46 4PX 0.50157 0.25079 0.25079 0.00000
47 4PY 0.71834 0.35917 0.35917 0.00000
48 4PZ 0.75110 0.37555 0.37555 0.00000
49 5PX 0.39612 0.19806 0.19806 0.00000
50 5PY 0.16557 0.08278 0.08278 0.00000
51 5PZ 0.12581 0.06290 0.06290 0.00000
52 6D 0 0.02865 0.01433 0.01433 0.00000
53 6D+1 0.01520 0.00760 0.00760 0.00000
54 6D-1 0.04327 0.02164 0.02164 0.00000
55 6D+2 0.01385 0.00692 0.00692 0.00000
56 6D-2 0.01285 0.00642 0.00642 0.00000
57 5 C 1S 1.99859 0.99930 0.99930 0.00000
58 2S 0.67990 0.33995 0.33995 0.00000
59 3S 0.36274 0.18137 0.18137 0.00000
60 4PX 0.50157 0.25079 0.25079 0.00000
61 4PY 0.71834 0.35917 0.35917 0.00000
62 4PZ 0.75110 0.37555 0.37555 0.00000
63 5PX 0.39612 0.19806 0.19806 0.00000
64 5PY 0.16557 0.08278 0.08278 0.00000
65 5PZ 0.12581 0.06290 0.06290 0.00000
66 6D 0 0.02865 0.01433 0.01433 0.00000
67 6D+1 0.01520 0.00760 0.00760 0.00000
68 6D-1 0.04327 0.02164 0.02164 0.00000
69 6D+2 0.01385 0.00692 0.00692 0.00000
70 6D-2 0.01285 0.00642 0.00642 0.00000
71 6 N 1S 1.99897 0.99948 0.99948 0.00000
72 2S 0.77811 0.38905 0.38905 0.00000
73 3S 0.78272 0.39136 0.39136 0.00000
74 4PX 0.59747 0.29873 0.29873 0.00000
75 4PY 0.73934 0.36967 0.36967 0.00000
76 4PZ 0.95549 0.47774 0.47774 0.00000
77 5PX 0.51490 0.25745 0.25745 0.00000
78 5PY 0.29730 0.14865 0.14865 0.00000
79 5PZ 0.64294 0.32147 0.32147 0.00000
80 6D 0 0.00545 0.00272 0.00272 0.00000
81 6D+1 0.00677 0.00339 0.00339 0.00000
82 6D-1 0.02021 0.01010 0.01010 0.00000
83 6D+2 0.00709 0.00354 0.00354 0.00000
84 6D-2 0.00724 0.00362 0.00362 0.00000
85 7 H 1S 0.76110 0.38055 0.38055 0.00000
86 2S 0.17209 0.08605 0.08605 0.00000
87 3PX 0.00517 0.00259 0.00259 0.00000
88 3PY 0.00398 0.00199 0.00199 0.00000
89 3PZ 0.02272 0.01136 0.01136 0.00000
90 8 H 1S 0.76005 0.38003 0.38003 0.00000
91 2S 0.17973 0.08986 0.08986 0.00000
92 3PX 0.00597 0.00298 0.00298 0.00000
93 3PY 0.01843 0.00922 0.00922 0.00000
94 3PZ 0.00783 0.00391 0.00391 0.00000
95 9 H 1S 0.76005 0.38003 0.38003 0.00000
96 2S 0.17973 0.08986 0.08986 0.00000
97 3PX 0.00597 0.00298 0.00298 0.00000
98 3PY 0.01843 0.00922 0.00922 0.00000
99 3PZ 0.00783 0.00391 0.00391 0.00000
100 10 H 1S 0.76547 0.38274 0.38274 0.00000
101 2S 0.16422 0.08211 0.08211 0.00000
102 3PX 0.00490 0.00245 0.00245 0.00000
103 3PY 0.01665 0.00832 0.00832 0.00000
104 3PZ 0.00941 0.00470 0.00470 0.00000
105 11 H 1S 0.76547 0.38274 0.38274 0.00000
106 2S 0.16422 0.08211 0.08211 0.00000
107 3PX 0.00490 0.00245 0.00245 0.00000
108 3PY 0.01665 0.00832 0.00832 0.00000
109 3PZ 0.00941 0.00470 0.00470 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.630955 0.546385 0.546385 -0.060578 -0.060578 -0.034881
2 C 0.546385 4.818850 -0.044916 0.544735 -0.030540 -0.047120
3 C 0.546385 -0.044916 4.818850 -0.030540 0.544735 -0.047120
4 C -0.060578 0.544735 -0.030540 4.517149 -0.109710 0.544988
5 C -0.060578 -0.030540 0.544735 -0.109710 4.517149 0.544988
6 N -0.034881 -0.047120 -0.047120 0.544988 0.544988 6.431619
7 H 0.429407 -0.037038 -0.037038 0.005213 0.005213 -0.000737
8 H -0.033813 0.416613 0.006118 -0.029208 -0.000182 0.004488
9 H -0.033813 0.006118 0.416613 -0.000182 -0.029208 0.004488
10 H 0.004426 -0.047983 -0.000026 0.428391 0.003313 -0.023362
11 H 0.004426 -0.000026 -0.047983 0.003313 0.428391 -0.023362
7 8 9 10 11
1 C 0.429407 -0.033813 -0.033813 0.004426 0.004426
2 C -0.037038 0.416613 0.006118 -0.047983 -0.000026
3 C -0.037038 0.006118 0.416613 -0.000026 -0.047983
4 C 0.005213 -0.029208 -0.000182 0.428391 0.003313
5 C 0.005213 -0.000182 -0.029208 0.003313 0.428391
6 N -0.000737 0.004488 0.004488 -0.023362 -0.023362
7 H 0.617134 -0.008380 -0.008380 -0.000163 -0.000163
8 H -0.008380 0.622279 -0.000110 -0.005851 0.000056
9 H -0.008380 -0.000110 0.622279 0.000056 -0.005851
10 H -0.000163 -0.005851 0.000056 0.602181 -0.000335
11 H -0.000163 0.000056 -0.005851 -0.000335 0.602181
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 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
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000
6 N 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.061676 0.000000
2 C -0.125079 0.000000
3 C -0.125079 0.000000
4 C 0.186428 0.000000
5 C 0.186428 0.000000
6 N -0.353991 0.000000
7 H 0.034935 0.000000
8 H 0.027990 0.000000
9 H 0.027990 0.000000
10 H 0.039350 0.000000
11 H 0.039350 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 0.096611 0.000000
2 C -0.097089 0.000000
3 C -0.097089 0.000000
4 C 0.225779 0.000000
5 C 0.225779 0.000000
6 N -0.353991 0.000000
Electronic spatial extent (au): <R**2>= 433.1170
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.2087 Tot= 2.2087
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.2959 YY= -29.2409 ZZ= -36.1272
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.7412 YY= 5.3138 ZZ= -1.5726
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -14.7621 XYY= 0.0000
XXY= 0.0000 XXZ= 1.7022 XZZ= 0.0000 YZZ= 0.0000
YYZ= 2.8062 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -41.6390 YYYY= -247.3173 ZZZZ= -278.0620 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -58.1172 XXZZ= -55.9251 YYZZ= -79.1909
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.065219773519D+02 E-N=-9.882484915118D+02 KE= 2.464834063967D+02
Symmetry A1 KE= 1.612569811794D+02
Symmetry A2 KE= 2.103829958171D+00
Symmetry B1 KE= 4.375034697179D+00
Symmetry B2 KE= 7.874756056200D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.565782 22.126581
2 (B2)--O -11.276524 16.027591
3 (A1)--O -11.276508 16.026254
4 (A1)--O -11.261886 16.025910
5 (B2)--O -11.244217 16.025859
6 (A1)--O -11.244168 16.026416
7 (A1)--O -1.257017 1.802908
8 (A1)--O -1.089422 1.670734
9 (B2)--O -1.033131 1.615264
10 (A1)--O -0.857428 1.537060
11 (B2)--O -0.854488 1.540558
12 (A1)--O -0.719413 0.983124
13 (B2)--O -0.657705 1.552169
14 (A1)--O -0.651767 1.259966
15 (B2)--O -0.595798 1.201394
16 (A1)--O -0.573940 1.358351
17 (B1)--O -0.538406 1.007882
18 (B2)--O -0.516729 1.410945
19 (A1)--O -0.414370 1.811186
20 (B1)--O -0.380594 1.179635
21 (A2)--O -0.345326 1.051915
22 (B1)--V 0.117212 1.315614
23 (A2)--V 0.131619 1.175614
24 (A1)--V 0.183156 0.605806
25 (B2)--V 0.214617 0.569403
26 (A1)--V 0.229238 0.618102
27 (B2)--V 0.253516 0.650048
28 (A1)--V 0.260916 0.645574
29 (B1)--V 0.341711 1.447128
30 (A1)--V 0.383081 1.295029
31 (B2)--V 0.435611 1.177319
32 (A1)--V 0.467157 1.257115
33 (B2)--V 0.473078 1.367234
34 (B2)--V 0.552423 1.080116
35 (A1)--V 0.576455 1.636799
36 (A1)--V 0.637402 1.676854
37 (B1)--V 0.666773 1.853903
38 (B2)--V 0.687561 1.996412
39 (A2)--V 0.718187 1.823004
40 (A1)--V 0.724500 1.788070
41 (B2)--V 0.727036 1.900022
42 (A1)--V 0.730767 2.130135
43 (B1)--V 0.733675 1.926483
44 (A1)--V 0.789972 2.396176
45 (B2)--V 0.806212 1.942931
46 (A2)--V 0.813672 2.118600
47 (A1)--V 0.848529 2.210526
48 (B1)--V 0.850770 2.256742
49 (B2)--V 0.878255 2.313374
50 (B2)--V 0.945074 2.450988
51 (A1)--V 0.969465 2.469685
52 (A1)--V 0.992334 2.363196
53 (B1)--V 1.057517 1.690342
54 (A1)--V 1.085118 2.066225
55 (B2)--V 1.087415 2.396958
56 (A1)--V 1.139542 2.384918
57 (B1)--V 1.161937 2.972678
58 (A2)--V 1.167385 1.848758
59 (B2)--V 1.193760 1.953322
60 (A1)--V 1.216191 2.058316
61 (B2)--V 1.224723 2.559750
62 (A2)--V 1.245673 1.866274
63 (B1)--V 1.275071 1.897530
64 (A1)--V 1.314573 2.477482
65 (B2)--V 1.347091 2.150334
66 (A2)--V 1.372072 2.008369
67 (B1)--V 1.438320 2.115712
68 (A1)--V 1.499717 2.217105
69 (A1)--V 1.509335 2.293065
70 (B2)--V 1.561880 2.295634
71 (B1)--V 1.743680 2.296251
72 (A1)--V 1.747109 2.570327
73 (B2)--V 1.748219 2.627476
74 (A2)--V 1.769399 2.420311
75 (A1)--V 1.844121 2.756424
76 (B2)--V 1.845502 2.624384
77 (B1)--V 1.889475 2.359689
78 (A1)--V 1.899988 2.557620
79 (B2)--V 1.911626 2.847169
80 (A1)--V 1.922759 2.901365
81 (A2)--V 1.969969 2.427545
82 (B1)--V 1.994062 2.547341
83 (B2)--V 2.021763 2.928065
84 (A1)--V 2.026169 3.163107
85 (B1)--V 2.066632 2.794071
86 (B2)--V 2.131640 3.179429
87 (B2)--V 2.163262 3.529688
88 (A1)--V 2.176359 3.769120
89 (A2)--V 2.222606 2.970070
90 (A1)--V 2.236268 3.618739
91 (B2)--V 2.274206 3.242125
92 (A2)--V 2.275649 2.788426
93 (A1)--V 2.294698 3.334831
94 (B1)--V 2.362154 2.966845
95 (B2)--V 2.428960 3.584656
96 (A1)--V 2.541839 3.919758
97 (B1)--V 2.649348 3.393054
98 (A1)--V 2.733609 4.351385
99 (B2)--V 2.774092 4.329529
100 (A2)--V 2.790759 3.616727
101 (A1)--V 2.805194 4.220791
102 (B2)--V 2.822160 4.347214
103 (A1)--V 2.911206 4.194457
104 (B2)--V 3.051542 4.263389
105 (A1)--V 3.094145 4.343031
106 (B2)--V 3.219946 4.774772
107 (A1)--V 3.272319 4.650095
108 (B2)--V 3.302832 4.806752
109 (A1)--V 3.912625 5.190541
Orbital energies and kinetic energies (beta):
1 2
1 (A1)--O -15.565782 22.126581
2 (B2)--O -11.276524 16.027591
3 (A1)--O -11.276508 16.026254
4 (A1)--O -11.261886 16.025910
5 (B2)--O -11.244217 16.025859
6 (A1)--O -11.244168 16.026416
7 (A1)--O -1.257017 1.802908
8 (A1)--O -1.089422 1.670734
9 (B2)--O -1.033131 1.615264
10 (A1)--O -0.857428 1.537060
11 (B2)--O -0.854488 1.540558
12 (A1)--O -0.719413 0.983124
13 (B2)--O -0.657705 1.552169
14 (A1)--O -0.651767 1.259966
15 (B2)--O -0.595798 1.201394
16 (A1)--O -0.573940 1.358351
17 (B1)--O -0.538406 1.007882
18 (B2)--O -0.516729 1.410945
19 (A1)--O -0.414370 1.811186
20 (B1)--O -0.380594 1.179635
21 (A2)--O -0.345326 1.051915
22 (B1)--V 0.117212 1.315614
23 (A2)--V 0.131619 1.175614
24 (A1)--V 0.183156 0.605806
25 (B2)--V 0.214617 0.569403
26 (A1)--V 0.229238 0.618102
27 (B2)--V 0.253516 0.650048
28 (A1)--V 0.260916 0.645574
29 (B1)--V 0.341711 1.447128
30 (A1)--V 0.383081 1.295029
31 (B2)--V 0.435611 1.177319
32 (A1)--V 0.467157 1.257115
33 (B2)--V 0.473078 1.367234
34 (B2)--V 0.552423 1.080116
35 (A1)--V 0.576455 1.636799
36 (A1)--V 0.637402 1.676854
37 (B1)--V 0.666773 1.853903
38 (B2)--V 0.687561 1.996412
39 (A2)--V 0.718187 1.823004
40 (A1)--V 0.724500 1.788070
41 (B2)--V 0.727036 1.900022
42 (A1)--V 0.730767 2.130135
43 (B1)--V 0.733675 1.926483
44 (A1)--V 0.789972 2.396176
45 (B2)--V 0.806212 1.942931
46 (A2)--V 0.813672 2.118600
47 (A1)--V 0.848529 2.210526
48 (B1)--V 0.850770 2.256742
49 (B2)--V 0.878255 2.313374
50 (B2)--V 0.945074 2.450988
51 (A1)--V 0.969465 2.469685
52 (A1)--V 0.992334 2.363196
53 (B1)--V 1.057517 1.690342
54 (A1)--V 1.085118 2.066225
55 (B2)--V 1.087415 2.396958
56 (A1)--V 1.139542 2.384918
57 (B1)--V 1.161937 2.972678
58 (A2)--V 1.167385 1.848758
59 (B2)--V 1.193760 1.953322
60 (A1)--V 1.216191 2.058316
61 (B2)--V 1.224723 2.559750
62 (A2)--V 1.245673 1.866274
63 (B1)--V 1.275071 1.897530
64 (A1)--V 1.314573 2.477482
65 (B2)--V 1.347091 2.150334
66 (A2)--V 1.372072 2.008369
67 (B1)--V 1.438320 2.115712
68 (A1)--V 1.499717 2.217105
69 (A1)--V 1.509335 2.293065
70 (B2)--V 1.561880 2.295634
71 (B1)--V 1.743680 2.296251
72 (A1)--V 1.747109 2.570327
73 (B2)--V 1.748219 2.627476
74 (A2)--V 1.769399 2.420311
75 (A1)--V 1.844121 2.756424
76 (B2)--V 1.845502 2.624384
77 (B1)--V 1.889475 2.359689
78 (A1)--V 1.899988 2.557620
79 (B2)--V 1.911626 2.847169
80 (A1)--V 1.922759 2.901365
81 (A2)--V 1.969969 2.427545
82 (B1)--V 1.994062 2.547341
83 (B2)--V 2.021763 2.928065
84 (A1)--V 2.026169 3.163107
85 (B1)--V 2.066632 2.794071
86 (B2)--V 2.131640 3.179429
87 (B2)--V 2.163262 3.529688
88 (A1)--V 2.176359 3.769120
89 (A2)--V 2.222606 2.970070
90 (A1)--V 2.236268 3.618739
91 (B2)--V 2.274206 3.242125
92 (A2)--V 2.275649 2.788426
93 (A1)--V 2.294698 3.334831
94 (B1)--V 2.362154 2.966845
95 (B2)--V 2.428960 3.584656
96 (A1)--V 2.541839 3.919758
97 (B1)--V 2.649348 3.393054
98 (A1)--V 2.733609 4.351385
99 (B2)--V 2.774092 4.329529
100 (A2)--V 2.790759 3.616727
101 (A1)--V 2.805194 4.220791
102 (B2)--V 2.822160 4.347214
103 (A1)--V 2.911206 4.194457
104 (B2)--V 3.051542 4.263389
105 (A1)--V 3.094145 4.343031
106 (B2)--V 3.219946 4.774772
107 (A1)--V 3.272319 4.650095
108 (B2)--V 3.302832 4.806752
109 (A1)--V 3.912625 5.190541
Total kinetic energy from orbitals= 2.464834063967D+02
Leave Link 601 at Thu Nov 5 18:50:01 2020, MaxMem= 16106127360 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\UMP5-FC\CC-pVDZ\C5H5N1\LOOS\05-Nov-2020\0\\#p
MP5/cc-pvdz pop=full unit=au\\pyridine\\0,1\C,0,0.,0.,-1.4099986996\C
,0,0.,1.1932680671,-0.698883752\C,0,0.,-1.1932680671,-0.698883752\C,0,
0.,1.1398402671,0.6914739111\C,0,0.,-1.1398402671,0.6914739111\N,0,0.,
0.,1.3905662171\H,0,0.,0.,-2.4905276368\H,0,0.,2.1472344587,-1.2045419
6\H,0,0.,-2.1472344587,-1.20454196\H,0,0.,2.0535202019,1.2718328694\H,
0,0.,-2.0535202019,1.2718328694\\Version=ES64L-G09RevD.01\State=1-A1\H
F=-246.7151847\MP2=-247.5226565\MP3=-247.54922\MP4D=-247.5706316\MP4DQ
=-247.5479257\MP4SDTQ=-247.5951083\MP5=-247.5880598\PUHF=-246.7151847\
PMP2-0=-247.5226565\PMP3-0=-247.54922\S2=0.\S2-1=0.\S2A=0.\RMSD=3.517e
-09\PG=C02V [C2(H1C1N1),SGV(C4H4)]\\@
HEAVEN'S NET CASTS WIDE.
THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH.
-- LAO-TSU
Job cpu time: 0 days 21 hours 37 minutes 35.7 seconds.
File lengths (MBytes): RWF= 87873 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Nov 5 18:50:01 2020.
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