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Ec/output/CCSDT/furan_CCSDT.out

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Entering Gaussian System, Link 0=g09
Input=furan_CCSDT.inp
Output=furan_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145072/Gau-5810.inp" -scrdir="/mnt/beegfs/tmpdir/1145072/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5811.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-----------------------------------
#p CCSD(T)/cc-pvdz pop=full unit=au
-----------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=9,16=1,25=1,30=1/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 17:09:43 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-----
furan
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.06366 -0.60051
C 0. -2.06366 -0.60051
C 0. 1.35349 1.86336
C 0. -1.35349 1.86336
O 0. 0. -2.13945
H 0. 3.86337 -1.53766
H 0. -3.86337 -1.53766
H 0. 2.59169 3.47168
H 0. -2.59169 3.47168
NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9
IAtWgt= 12 12 12 12 16 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 17:09:44 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.092041 -0.317778
2 6 0 0.000000 -1.092041 -0.317778
3 6 0 0.000000 0.716234 0.986050
4 6 0 0.000000 -0.716234 0.986050
5 8 0 0.000000 0.000000 -1.132150
6 1 0 0.000000 2.044409 -0.813693
7 1 0 0.000000 -2.044409 -0.813693
8 1 0 0.000000 1.371462 1.837134
9 1 0 0.000000 -1.371462 1.837134
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.184082 0.000000
3 C 1.356907 2.229310 0.000000
4 C 2.229310 1.356907 1.432468 0.000000
5 O 1.362261 1.362261 2.236015 2.236015 0.000000
6 H 1.073749 3.175413 2.236766 3.295485 2.069063
7 H 3.175413 1.073749 3.295485 2.236766 2.069063
8 H 2.172952 3.272994 1.074090 2.254511 3.270712
9 H 3.272994 2.172952 2.254511 1.074090 3.270712
6 7 8 9
6 H 0.000000
7 H 4.088818 0.000000
8 H 2.734912 4.323778 0.000000
9 H 4.323778 2.734912 2.742924 0.000000
Stoichiometry C4H4O
Framework group C2V[C2(O),SGV(C4H4)]
Deg. of freedom 8
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.092041 0.345804
2 6 0 0.000000 -1.092041 0.345804
3 6 0 0.000000 0.716234 -0.958023
4 6 0 0.000000 -0.716234 -0.958023
5 8 0 0.000000 0.000000 1.160176
6 1 0 0.000000 2.044409 0.841719
7 1 0 0.000000 -2.044409 0.841719
8 1 0 0.000000 1.371462 -1.809108
9 1 0 0.000000 -1.371462 -1.809108
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5087312 9.2904242 4.6991551
Leave Link 202 at Tue Nov 3 17:09:44 2020, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 130 were deleted.
There are 38 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
There are 33 symmetry adapted cartesian basis functions of B2 symmetry.
There are 35 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 13 symmetry adapted basis functions of B1 symmetry.
There are 31 symmetry adapted basis functions of B2 symmetry.
90 basis functions, 193 primitive gaussians, 95 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.1082297788 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 9 NActive= 9 NUniq= 5 SFac= 3.24D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Nov 3 17:09:45 2020, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 90 RedAO= T EigKep= 8.29D-04 NBF= 35 11 13 31
NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 35 11 13 31
Leave Link 302 at Tue Nov 3 17:09:58 2020, MaxMem= 33554432 cpu: 12.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 17:10:00 2020, MaxMem= 33554432 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -228.886811183064
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1)
(A1) (B2) (B1) (B2) (A1) (A1) (B1) (A2)
Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2)
(B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1)
(A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2)
(A1) (B1) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (B2)
(A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2)
(A2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2)
(B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2)
(B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Nov 3 17:10:11 2020, MaxMem= 33554432 cpu: 11.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 ints in memory in symmetry-blocked form, NReq=10650471.
IVT= 47333 IEndB= 47333 NGot= 33554432 MDV= 31290612
LenX= 31290612 LenY= 31281146
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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -228.457248731636
DIIS: error= 4.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -228.457248731636 IErMin= 1 ErrMin= 4.64D-02
ErrMax= 4.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-01 BMatP= 2.13D-01
IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.464 Goal= None Shift= 0.000
GapD= 0.464 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.41D-03 MaxDP=1.09D-01 OVMax= 1.55D-01
Cycle 2 Pass 1 IDiag 1:
E= -228.607746152382 Delta-E= -0.150497420746 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -228.607746152382 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-02 BMatP= 2.13D-01
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.237D+00 0.763D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.193D+00 0.807D+00
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=2.25D-03 MaxDP=3.31D-02 DE=-1.50D-01 OVMax= 6.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -228.638853452652 Delta-E= -0.031107300270 Rises=F Damp=F
DIIS: error= 8.35D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -228.638853452652 IErMin= 3 ErrMin= 8.35D-03
ErrMax= 8.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-03 BMatP= 3.68D-02
IDIUse=3 WtCom= 9.17D-01 WtEn= 8.35D-02
Coeff-Com: -0.866D-02 0.230D+00 0.779D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.793D-02 0.211D+00 0.797D+00
Gap= 0.477 Goal= None Shift= 0.000
RMSDP=6.64D-04 MaxDP=1.46D-02 DE=-3.11D-02 OVMax= 3.02D-02
Cycle 4 Pass 1 IDiag 1:
E= -228.642916706262 Delta-E= -0.004063253610 Rises=F Damp=F
DIIS: error= 1.95D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -228.642916706262 IErMin= 4 ErrMin= 1.95D-03
ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 4.35D-03
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.95D-02
Coeff-Com: -0.137D-01 0.292D-01 0.276D+00 0.708D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.134D-01 0.287D-01 0.271D+00 0.714D+00
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.81D-04 MaxDP=3.57D-03 DE=-4.06D-03 OVMax= 5.22D-03
Cycle 5 Pass 1 IDiag 1:
E= -228.643256661241 Delta-E= -0.000339954979 Rises=F Damp=F
DIIS: error= 7.29D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -228.643256661241 IErMin= 5 ErrMin= 7.29D-04
ErrMax= 7.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 3.81D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.29D-03
Coeff-Com: 0.910D-03-0.194D-01-0.614D-01-0.621D-01 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.904D-03-0.193D-01-0.609D-01-0.617D-01 0.114D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=8.62D-05 MaxDP=1.79D-03 DE=-3.40D-04 OVMax= 3.99D-03
Cycle 6 Pass 1 IDiag 1:
E= -228.643301495091 Delta-E= -0.000044833850 Rises=F Damp=F
DIIS: error= 2.40D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -228.643301495091 IErMin= 6 ErrMin= 2.40D-04
ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 1.27D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03
Coeff-Com: 0.102D-02-0.113D-02-0.138D-01-0.859D-01-0.144D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.102D-02-0.113D-02-0.138D-01-0.857D-01-0.143D+00 0.124D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=4.18D-05 MaxDP=7.66D-04 DE=-4.48D-05 OVMax= 2.22D-03
Cycle 7 Pass 1 IDiag 1:
E= -228.643311163701 Delta-E= -0.000009668610 Rises=F Damp=F
DIIS: error= 8.30D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -228.643311163701 IErMin= 7 ErrMin= 8.30D-05
ErrMax= 8.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-07 BMatP= 2.87D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00
Coeff-Com: 0.102D+01
Coeff: 0.257D-04 0.284D-02 0.926D-02-0.533D-02-0.172D+00 0.149D+00
Coeff: 0.102D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.51D-05 MaxDP=3.93D-04 DE=-9.67D-06 OVMax= 6.71D-04
Cycle 8 Pass 1 IDiag 1:
E= -228.643312424225 Delta-E= -0.000001260524 Rises=F Damp=F
DIIS: error= 3.10D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -228.643312424225 IErMin= 8 ErrMin= 3.10D-05
ErrMax= 3.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 3.87D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00
Coeff-Com: 0.539D-01 0.115D+01
Coeff: -0.198D-03 0.492D-03 0.340D-02 0.151D-01 0.165D-01-0.235D+00
Coeff: 0.539D-01 0.115D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=6.31D-06 MaxDP=1.53D-04 DE=-1.26D-06 OVMax= 3.28D-04
Cycle 9 Pass 1 IDiag 1:
E= -228.643312570700 Delta-E= -0.000000146476 Rises=F Damp=F
DIIS: error= 3.54D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -228.643312570700 IErMin= 9 ErrMin= 3.54D-06
ErrMax= 3.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-10 BMatP= 4.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01
Coeff-Com: -0.214D-01-0.328D+00 0.130D+01
Coeff: 0.461D-04-0.177D-03-0.107D-02-0.353D-02 0.271D-03 0.541D-01
Coeff: -0.214D-01-0.328D+00 0.130D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=6.39D-07 MaxDP=7.13D-06 DE=-1.46D-07 OVMax= 1.97D-05
Cycle 10 Pass 1 IDiag 1:
E= -228.643312572342 Delta-E= -0.000000001642 Rises=F Damp=F
DIIS: error= 6.50D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -228.643312572342 IErMin=10 ErrMin= 6.50D-07
ErrMax= 6.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 6.12D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02
Coeff-Com: 0.727D-02 0.349D-01-0.309D+00 0.127D+01
Coeff: -0.494D-05 0.265D-04 0.132D-03 0.471D-03-0.736D-03-0.610D-02
Coeff: 0.727D-02 0.349D-01-0.309D+00 0.127D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.46D-07 MaxDP=1.64D-06 DE=-1.64D-09 OVMax= 3.87D-06
Cycle 11 Pass 1 IDiag 1:
E= -228.643312572431 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 2.10D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -228.643312572431 IErMin=11 ErrMin= 2.10D-07
ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-12 BMatP= 3.44D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02
Coeff-Com: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01
Coeff: -0.157D-05 0.554D-05 0.290D-04 0.128D-03 0.201D-03-0.214D-02
Coeff: 0.648D-03 0.101D-01 0.319D-02-0.356D+00 0.134D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=4.90D-08 MaxDP=5.70D-07 DE=-8.88D-11 OVMax= 1.18D-06
Cycle 12 Pass 1 IDiag 1:
E= -228.643312572439 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 2.78D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -228.643312572439 IErMin=12 ErrMin= 2.78D-08
ErrMax= 2.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-14 BMatP= 2.50D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03
Coeff-Com: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01
Coeff: 0.763D-06-0.293D-05-0.173D-04-0.626D-04-0.304D-04 0.984D-03
Coeff: -0.357D-03-0.567D-02 0.153D-01 0.497D-01-0.399D+00 0.134D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=9.43D-09 MaxDP=1.24D-07 DE=-8.30D-12 OVMax= 2.34D-07
SCF Done: E(RHF) = -228.643312572 A.U. after 12 cycles
NFock= 12 Conv=0.94D-08 -V/T= 2.0008
KE= 2.284656585801D+02 PE=-8.576673316122D+02 EE= 2.394501306809D+02
Leave Link 502 at Tue Nov 3 17:12:00 2020, MaxMem= 33554432 cpu: 108.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 1.10D-04
Largest core mixing into a valence orbital is 5.78D-05
Range of M.O.s used for correlation: 6 90
NBasis= 90 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 85 NOA= 13 NOB= 13 NVA= 72 NVB= 72
**** Warning!!: The largest alpha MO coefficient is 0.12405246D+02
Leave Link 801 at Tue Nov 3 17:12:05 2020, MaxMem= 33554432 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 13 LenV= 33204180
LASXX= 921661 LTotXX= 921661 LenRXX= 1881255
LTotAB= 959594 MaxLAS= 2735980 LenRXY= 0
NonZer= 2802916 LenScr= 4718592 LnRSAI= 2735980
LnScr1= 4587520 LExtra= 0 Total= 13923347
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 13.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.3282534057D-01 E2= -0.9368434399D-01
alpha-beta T2 = 0.1779933544D+00 E2= -0.5200816881D+00
beta-beta T2 = 0.3282534057D-01 E2= -0.9368434399D-01
ANorm= 0.1115187892D+01
E2 = -0.7074503761D+00 EUMP2 = -0.22935076294854D+03
Leave Link 804 at Tue Nov 3 17:16:26 2020, MaxMem= 33554432 cpu: 260.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using DD3R+UMP44R for 1st iteration, S=T.
Using DD4RQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=10604664.
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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
MP4(R+Q)= 0.17213679D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.2551810D+00 conv= 1.00D-05.
RLE energy= -0.7103420297
E3= -0.20369818D-01 EUMP3= -0.22937113277D+03
E4(DQ)= -0.51069115D-03 UMP4(DQ)= -0.22937164346D+03
E4(SDQ)= -0.77360710D-02 UMP4(SDQ)= -0.22937886884D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.71033037 E(Corr)= -229.35364294
NORM(A)= 0.11186442D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.4925253D-01 conv= 1.00D-05.
RLE energy= -0.7334157499
DE(Corr)= -0.73148080 E(CORR)= -229.37479337 Delta=-2.12D-02
NORM(A)= 0.11287618D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3557985D-01 conv= 1.00D-05.
RLE energy= -0.7346979778
DE(Corr)= -0.73274368 E(CORR)= -229.37605626 Delta=-1.26D-03
NORM(A)= 0.11312003D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.1288672D-02 conv= 1.00D-05.
RLE energy= -0.7348704304
DE(Corr)= -0.73471120 E(CORR)= -229.37802377 Delta=-1.97D-03
NORM(A)= 0.11319039D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2465180D-02 conv= 1.00D-05.
RLE energy= -0.7349913757
DE(Corr)= -0.73494590 E(CORR)= -229.37825848 Delta=-2.35D-04
NORM(A)= 0.11321604D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.1734505D-03 conv= 1.00D-05.
RLE energy= -0.7349593301
DE(Corr)= -0.73497225 E(CORR)= -229.37828482 Delta=-2.63D-05
NORM(A)= 0.11321864D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.1692925D-03 conv= 1.00D-05.
RLE energy= -0.7349636544
DE(Corr)= -0.73497420 E(CORR)= -229.37828677 Delta=-1.95D-06
NORM(A)= 0.11321973D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.7277151D-04 conv= 1.00D-05.
RLE energy= -0.7349673577
DE(Corr)= -0.73496938 E(CORR)= -229.37828195 Delta= 4.82D-06
NORM(A)= 0.11322032D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.8054006D-04 conv= 1.00D-05.
RLE energy= -0.7349714042
DE(Corr)= -0.73497165 E(CORR)= -229.37828422 Delta=-2.27D-06
NORM(A)= 0.11322045D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.6103550D-04 conv= 1.00D-05.
RLE energy= -0.7349717960
DE(Corr)= -0.73497148 E(CORR)= -229.37828405 Delta= 1.70D-07
NORM(A)= 0.11322057D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.5208296D-05 conv= 1.00D-05.
RLE energy= -0.7349724731
DE(Corr)= -0.73497236 E(CORR)= -229.37828493 Delta=-8.77D-07
NORM(A)= 0.11322063D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4030933D-05 conv= 1.00D-05.
RLE energy= -0.7349725973
DE(Corr)= -0.73497250 E(CORR)= -229.37828507 Delta=-1.41D-07
NORM(A)= 0.11322066D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0855688D-05 conv= 1.00D-05.
RLE energy= -0.7349726740
DE(Corr)= -0.73497264 E(CORR)= -229.37828521 Delta=-1.42D-07
NORM(A)= 0.11322068D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.5368426D-06 conv= 1.00D-05.
RLE energy= -0.7349726880
DE(Corr)= -0.73497267 E(CORR)= -229.37828524 Delta=-3.38D-08
NORM(A)= 0.11322068D+01
CI/CC converged in 14 iterations to DelEn=-3.38D-08 Conv= 1.00D-07 ErrA1= 4.54D-06 Conv= 1.00D-05
Largest amplitude= 8.68D-02
IPart= 1 IA= 5 10.88% done.
IPart= 1 IA= 9 21.13% done.
IPart= 1 IA= 13 30.75% done.
IPart= 5 IA= 18 41.90% done.
IPart= 5 IA= 22 50.12% done.
IPart= 5 IA= 28 61.27% done.
IPart= 5 IA= 34 71.01% done.
IPart= 5 IA= 41 80.59% done.
IPart= 5 IA= 50 90.10% done.
Time for triples= 559.90 seconds.
T4(CCSD)= -0.30325307D-01
T5(CCSD)= 0.12634877D-02
CCSD(T)= -0.22940734706D+03
Discarding MO integrals.
Leave Link 913 at Tue Nov 3 21:07:17 2020, MaxMem= 33554432 cpu: 13849.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1)
(A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2)
Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (A1)
(A2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A1)
(B1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (B2) (B2)
(A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A2)
(A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2)
(B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2)
(B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187
Alpha occ. eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930
Alpha occ. eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220
Alpha occ. eigenvalues -- -0.53663 -0.39441 -0.31733
Alpha virt. eigenvalues -- 0.16165 0.20280 0.22600 0.23315 0.23465
Alpha virt. eigenvalues -- 0.24091 0.33798 0.36707 0.44008 0.50354
Alpha virt. eigenvalues -- 0.57966 0.60276 0.67209 0.69493 0.70337
Alpha virt. eigenvalues -- 0.71760 0.75438 0.76229 0.76511 0.79174
Alpha virt. eigenvalues -- 0.84386 0.88442 0.91879 0.95476 0.96341
Alpha virt. eigenvalues -- 1.05922 1.07433 1.13523 1.19049 1.19089
Alpha virt. eigenvalues -- 1.21294 1.25814 1.29216 1.29940 1.31164
Alpha virt. eigenvalues -- 1.36496 1.52835 1.54398 1.56916 1.59698
Alpha virt. eigenvalues -- 1.73772 1.74381 1.74439 1.77296 1.83844
Alpha virt. eigenvalues -- 1.87276 1.95742 1.98636 2.00366 2.04892
Alpha virt. eigenvalues -- 2.07033 2.13577 2.16414 2.18806 2.19149
Alpha virt. eigenvalues -- 2.22717 2.29777 2.37935 2.51070 2.54072
Alpha virt. eigenvalues -- 2.65864 2.67189 2.82680 2.94192 2.98538
Alpha virt. eigenvalues -- 3.00135 3.24217 3.28577 3.48382 3.69593
Alpha virt. eigenvalues -- 3.77000 3.83420
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -20.62198 -11.28921 -11.28916 -11.23282 -11.23187
1 1 C 1S 0.00003 0.70514 0.70508 -0.00925 -0.00927
2 2S 0.00028 0.01273 0.01245 -0.00049 -0.00039
3 3S 0.00253 -0.00663 -0.00224 0.00245 0.00233
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00023 -0.00053 -0.00069 -0.00003 0.00007
6 4PZ 0.00021 0.00064 0.00070 0.00010 -0.00001
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00158 0.00138 -0.00156 -0.00088 -0.00091
9 5PZ -0.00027 0.00249 -0.00056 -0.00126 -0.00079
10 6D 0 0.00005 0.00017 0.00011 -0.00007 -0.00001
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00034 0.00035 0.00021 -0.00026 -0.00033
13 6D+2 -0.00009 -0.00044 -0.00067 0.00019 0.00033
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00003 -0.70514 0.70508 -0.00925 0.00927
16 2S 0.00028 -0.01273 0.01245 -0.00049 0.00039
17 3S 0.00253 0.00663 -0.00224 0.00245 -0.00233
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00023 -0.00053 0.00069 0.00003 0.00007
20 4PZ 0.00021 -0.00064 0.00070 0.00010 0.00001
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00158 0.00138 0.00156 0.00088 -0.00091
23 5PZ -0.00027 -0.00249 -0.00056 -0.00126 0.00079
24 6D 0 0.00005 -0.00017 0.00011 -0.00007 0.00001
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00034 0.00035 -0.00021 0.00026 -0.00033
27 6D+2 -0.00009 0.00044 -0.00067 0.00019 -0.00033
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.00895 0.00894 0.70502 0.70518
30 2S -0.00007 -0.00024 0.00008 0.01291 0.01326
31 3S -0.00099 0.00335 -0.00045 -0.00551 -0.00854
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00005 0.00003 -0.00013 -0.00001 -0.00005
34 4PZ -0.00019 -0.00004 -0.00002 -0.00001 0.00004
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00048 0.00077 0.00051 -0.00009 0.00197
37 5PZ -0.00091 0.00238 -0.00043 -0.00116 -0.00140
38 6D 0 -0.00008 -0.00015 -0.00027 0.00040 0.00044
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00001 0.00042 0.00023 -0.00021 -0.00076
41 6D+2 -0.00008 0.00017 0.00015 -0.00001 -0.00061
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.00895 0.00894 0.70502 -0.70518
44 2S -0.00007 0.00024 0.00008 0.01291 -0.01326
45 3S -0.00099 -0.00335 -0.00045 -0.00551 0.00854
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00005 0.00003 0.00013 0.00001 -0.00005
48 4PZ -0.00019 0.00004 -0.00002 -0.00001 -0.00004
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00048 0.00077 -0.00051 0.00009 0.00197
51 5PZ -0.00091 -0.00238 -0.00043 -0.00116 0.00140
52 6D 0 -0.00008 0.00015 -0.00027 0.00040 -0.00044
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00001 0.00042 -0.00023 0.00021 -0.00076
55 6D+2 -0.00008 -0.00017 0.00015 -0.00001 0.00061
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 O 1S 0.99718 0.00000 -0.00011 0.00002 0.00000
58 2S 0.01620 0.00000 0.00120 0.00010 0.00000
59 3S -0.00672 0.00000 -0.00308 -0.00068 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00039 0.00000 0.00000 0.00000
62 4PZ -0.00153 0.00000 -0.00025 -0.00005 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.00138 0.00000 0.00000 -0.00031
65 5PZ 0.00195 0.00000 0.00191 0.00036 0.00000
66 6D 0 0.00000 0.00000 -0.00019 0.00008 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00026 0.00000 0.00000 -0.00002
69 6D+2 0.00008 0.00000 0.00035 0.00002 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00021 -0.00066 -0.00031 0.00021 0.00026
72 2S 0.00033 0.00004 0.00145 0.00045 0.00028
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00023 0.00044 0.00042 -0.00015 -0.00015
75 3PZ -0.00005 -0.00003 0.00010 -0.00003 -0.00007
76 7 H 1S -0.00021 0.00066 -0.00031 0.00021 -0.00026
77 2S 0.00033 -0.00004 0.00145 0.00045 -0.00028
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY -0.00023 0.00044 -0.00042 0.00015 -0.00015
80 3PZ -0.00005 0.00003 0.00010 -0.00003 0.00007
81 8 H 1S -0.00011 0.00026 0.00016 -0.00046 -0.00083
82 2S -0.00034 0.00035 -0.00011 0.00073 0.00027
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.00001 -0.00015 -0.00012 0.00030 0.00036
85 3PZ -0.00001 0.00011 0.00017 -0.00022 -0.00055
86 9 H 1S -0.00011 -0.00026 0.00016 -0.00046 0.00083
87 2S -0.00034 -0.00035 -0.00011 0.00073 -0.00027
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00001 -0.00015 0.00012 -0.00030 0.00036
90 3PZ -0.00001 -0.00011 0.00017 -0.00022 0.00055
6 7 8 9 10
(A1)--O (A1)--O (B2)--O (B2)--O (A1)--O
Eigenvalues -- -1.45745 -1.08349 -1.00360 -0.80506 -0.77930
1 1 C 1S -0.06871 -0.05301 -0.13036 -0.02213 -0.09619
2 2S 0.13071 0.11247 0.26265 0.04570 0.20571
3 3S 0.02705 0.04921 0.20142 0.06168 0.16245
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.09376 -0.00955 -0.02309 -0.03416 0.11034
6 4PZ 0.04362 -0.13591 -0.01126 0.23103 -0.01649
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00424 0.01707 -0.03869 -0.02550 0.03349
9 5PZ 0.01158 -0.02302 -0.04270 0.03103 -0.01590
10 6D 0 -0.00265 0.00894 0.01372 -0.00626 -0.00003
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.02278 0.02216 -0.00967 -0.02289 0.00982
13 6D+2 -0.01519 -0.00014 -0.00627 -0.01092 -0.00270
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.06871 -0.05301 0.13036 0.02213 -0.09619
16 2S 0.13071 0.11247 -0.26265 -0.04570 0.20571
17 3S 0.02705 0.04921 -0.20142 -0.06168 0.16245
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.09376 0.00955 -0.02309 -0.03416 -0.11034
20 4PZ 0.04362 -0.13591 0.01126 -0.23103 -0.01649
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22 5PY -0.00424 -0.01707 -0.03869 -0.02550 -0.03349
23 5PZ 0.01158 -0.02302 0.04270 -0.03103 -0.01590
24 6D 0 -0.00265 0.00894 -0.01372 0.00626 -0.00003
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.02278 -0.02216 -0.00967 -0.02289 -0.00982
27 6D+2 -0.01519 -0.00014 0.00627 0.01092 -0.00270
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02347 -0.13320 -0.06842 0.09391 0.05316
30 2S 0.04895 0.25748 0.13462 -0.18518 -0.10820
31 3S 0.03185 0.16691 0.05396 -0.19649 -0.10139
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.01096 -0.06705 0.07152 -0.11595 0.12505
34 4PZ 0.03543 0.05821 0.07928 -0.00353 0.16317
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00487 -0.02460 0.00865 -0.02615 0.04326
37 5PZ 0.01526 0.02242 0.00926 -0.03411 0.04193
38 6D 0 0.00626 -0.00028 0.01726 -0.00816 0.01152
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00048 0.00286 0.00729 -0.00407 0.00549
41 6D+2 -0.00041 -0.01542 0.00638 -0.00160 0.01132
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02347 -0.13320 0.06842 -0.09391 0.05316
44 2S 0.04895 0.25748 -0.13462 0.18518 -0.10820
45 3S 0.03185 0.16691 -0.05396 0.19649 -0.10139
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.01096 0.06705 0.07152 -0.11595 -0.12505
48 4PZ 0.03543 0.05821 -0.07928 0.00353 0.16317
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00487 0.02460 0.00865 -0.02615 -0.04326
51 5PZ 0.01526 0.02242 -0.00926 0.03411 0.04193
52 6D 0 0.00626 -0.00028 -0.01726 0.00816 0.01152
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.00048 -0.00286 0.00729 -0.00407 -0.00549
55 6D+2 -0.00041 -0.01542 -0.00638 0.00160 0.01132
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 O 1S -0.19285 0.07573 0.00000 0.00000 0.05614
58 2S 0.40248 -0.16867 0.00000 0.00000 -0.12923
59 3S 0.41751 -0.18509 0.00000 0.00000 -0.17484
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.22827 0.29921 0.00000
62 4PZ -0.09505 -0.05959 0.00000 0.00000 -0.10214
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.11322 0.16249 0.00000
65 5PZ -0.04534 -0.03523 0.00000 0.00000 -0.07315
66 6D 0 0.00429 0.00538 0.00000 0.00000 0.00179
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.01940 -0.01494 0.00000
69 6D+2 -0.00946 0.00097 0.00000 0.00000 -0.00434
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.02500 0.01414 0.12454 0.07929 0.19091
72 2S -0.00484 -0.00742 0.03030 0.02714 0.03696
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY -0.00806 -0.00008 -0.01525 -0.00922 -0.01660
75 3PZ 0.00025 -0.00313 -0.00758 0.00074 -0.00960
76 7 H 1S 0.02500 0.01414 -0.12454 -0.07929 0.19091
77 2S -0.00484 -0.00742 -0.03030 -0.02714 0.03696
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00806 0.00008 -0.01525 -0.00922 0.01660
80 3PZ 0.00025 -0.00313 0.00758 -0.00074 -0.00960
81 8 H 1S 0.00537 0.08102 0.05900 -0.16263 -0.10515
82 2S 0.00364 0.00824 0.00701 -0.03893 -0.02525
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.00014 -0.00907 -0.00221 0.01028 0.00938
85 3PZ 0.00133 0.00936 0.00920 -0.01535 -0.00623
86 9 H 1S 0.00537 0.08102 -0.05900 0.16263 -0.10515
87 2S 0.00364 0.00824 -0.00701 0.03893 -0.02525
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00014 0.00907 -0.00221 0.01028 -0.00938
90 3PZ 0.00133 0.00936 -0.00920 0.01535 -0.00623
11 12 13 14 15
(A1)--O (B1)--O (B2)--O (B2)--O (A1)--O
Eigenvalues -- -0.73722 -0.62834 -0.60645 -0.57419 -0.56220
1 1 C 1S -0.01205 0.00000 0.02641 -0.03124 0.00806
2 2S 0.01791 0.00000 -0.04952 0.07744 -0.01916
3 3S 0.05630 0.00000 -0.07783 0.09349 -0.01670
4 4PX 0.00000 0.19556 0.00000 0.00000 0.00000
5 4PY 0.20506 0.00000 -0.27796 -0.14575 0.09122
6 4PZ 0.08107 0.00000 0.04351 -0.21864 -0.05549
7 5PX 0.00000 0.10062 0.00000 0.00000 0.00000
8 5PY 0.04367 0.00000 -0.09110 -0.06647 0.01419
9 5PZ 0.02545 0.00000 0.02270 -0.08060 0.01960
10 6D 0 0.01416 0.00000 0.01319 0.00592 0.01240
11 6D+1 0.00000 0.00738 0.00000 0.00000 0.00000
12 6D-1 -0.00020 0.00000 -0.04082 0.00649 0.02597
13 6D+2 0.01617 0.00000 -0.00011 0.00483 0.01252
14 6D-2 0.00000 -0.02810 0.00000 0.00000 0.00000
15 2 C 1S -0.01205 0.00000 -0.02641 0.03124 0.00806
16 2S 0.01791 0.00000 0.04952 -0.07744 -0.01916
17 3S 0.05630 0.00000 0.07783 -0.09349 -0.01670
18 4PX 0.00000 0.19556 0.00000 0.00000 0.00000
19 4PY -0.20506 0.00000 -0.27796 -0.14575 -0.09122
20 4PZ 0.08107 0.00000 -0.04351 0.21864 -0.05549
21 5PX 0.00000 0.10062 0.00000 0.00000 0.00000
22 5PY -0.04367 0.00000 -0.09110 -0.06647 -0.01419
23 5PZ 0.02545 0.00000 -0.02270 0.08060 0.01960
24 6D 0 0.01416 0.00000 -0.01319 -0.00592 0.01240
25 6D+1 0.00000 0.00738 0.00000 0.00000 0.00000
26 6D-1 0.00020 0.00000 -0.04082 0.00649 -0.02597
27 6D+2 0.01617 0.00000 0.00011 -0.00483 0.01252
28 6D-2 0.00000 0.02810 0.00000 0.00000 0.00000
29 3 C 1S -0.02657 0.00000 -0.03282 0.00422 -0.01923
30 2S 0.04569 0.00000 0.06927 -0.00040 0.04408
31 3S 0.05736 0.00000 0.10801 -0.04642 0.06635
32 4PX 0.00000 0.11053 0.00000 0.00000 0.00000
33 4PY 0.08832 0.00000 0.02881 -0.04289 -0.25908
34 4PZ -0.16385 0.00000 -0.07028 0.28885 0.13754
35 5PX 0.00000 0.05161 0.00000 0.00000 0.00000
36 5PY 0.02810 0.00000 -0.00553 -0.01104 -0.08567
37 5PZ -0.05281 0.00000 -0.01100 0.08308 0.05785
38 6D 0 -0.00396 0.00000 0.00954 0.00963 -0.01188
39 6D+1 0.00000 0.01254 0.00000 0.00000 0.00000
40 6D-1 0.00568 0.00000 -0.02225 0.02649 0.00260
41 6D+2 -0.00164 0.00000 0.00569 0.00716 -0.01083
42 6D-2 0.00000 -0.00334 0.00000 0.00000 0.00000
43 4 C 1S -0.02657 0.00000 0.03282 -0.00422 -0.01923
44 2S 0.04569 0.00000 -0.06927 0.00040 0.04408
45 3S 0.05736 0.00000 -0.10801 0.04642 0.06635
46 4PX 0.00000 0.11053 0.00000 0.00000 0.00000
47 4PY -0.08832 0.00000 0.02881 -0.04289 0.25908
48 4PZ -0.16385 0.00000 0.07028 -0.28885 0.13754
49 5PX 0.00000 0.05161 0.00000 0.00000 0.00000
50 5PY -0.02810 0.00000 -0.00553 -0.01104 0.08567
51 5PZ -0.05281 0.00000 0.01100 -0.08308 0.05785
52 6D 0 -0.00396 0.00000 -0.00954 -0.00963 -0.01188
53 6D+1 0.00000 0.01254 0.00000 0.00000 0.00000
54 6D-1 -0.00568 0.00000 -0.02225 0.02649 -0.00260
55 6D+2 -0.00164 0.00000 -0.00569 -0.00716 -0.01083
56 6D-2 0.00000 0.00334 0.00000 0.00000 0.00000
57 5 O 1S -0.02925 0.00000 0.00000 0.00000 -0.02078
58 2S 0.06918 0.00000 0.00000 0.00000 0.05069
59 3S 0.10091 0.00000 0.00000 0.00000 0.07621
60 4PX 0.00000 0.49482 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.33667 -0.02139 0.00000
62 4PZ 0.28121 0.00000 0.00000 0.00000 0.40442
63 5PX 0.00000 0.33570 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.18834 -0.02235 0.00000
65 5PZ 0.17798 0.00000 0.00000 0.00000 0.28452
66 6D 0 -0.01589 0.00000 0.00000 0.00000 -0.01244
67 6D+1 0.00000 -0.02149 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.01792 -0.00620 0.00000
69 6D+2 -0.00160 0.00000 0.00000 0.00000 0.00221
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.17108 0.00000 -0.23579 -0.14196 0.03862
72 2S 0.04594 0.00000 -0.08264 -0.04798 0.02536
73 3PX 0.00000 0.00775 0.00000 0.00000 0.00000
74 3PY -0.01389 0.00000 0.01113 0.00954 0.00124
75 3PZ -0.01064 0.00000 0.01013 0.00070 -0.00657
76 7 H 1S 0.17108 0.00000 0.23579 0.14196 0.03862
77 2S 0.04594 0.00000 0.08264 0.04798 0.02536
78 3PX 0.00000 0.00775 0.00000 0.00000 0.00000
79 3PY 0.01389 0.00000 0.01113 0.00954 -0.00124
80 3PZ -0.01064 0.00000 -0.01013 -0.00070 -0.00657
81 8 H 1S 0.16272 0.00000 0.11640 -0.23461 -0.21248
82 2S 0.03704 0.00000 0.05184 -0.09984 -0.08592
83 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
84 3PY -0.00935 0.00000 -0.00334 0.01282 0.00566
85 3PZ 0.01166 0.00000 0.00581 -0.00732 -0.01416
86 9 H 1S 0.16272 0.00000 -0.11640 0.23461 -0.21248
87 2S 0.03704 0.00000 -0.05184 0.09984 -0.08592
88 3PX 0.00000 0.00385 0.00000 0.00000 0.00000
89 3PY 0.00935 0.00000 -0.00334 0.01282 -0.00566
90 3PZ 0.01166 0.00000 -0.00581 0.00732 -0.01416
16 17 18 19 20
(A1)--O (B1)--O (A2)--O (B1)--V (A1)--V
Eigenvalues -- -0.53663 -0.39441 -0.31733 0.16165 0.20280
1 1 C 1S 0.00609 0.00000 0.00000 0.00000 0.04087
2 2S -0.01472 0.00000 0.00000 0.00000 -0.04352
3 3S -0.00378 0.00000 0.00000 0.00000 -0.77937
4 4PX 0.00000 -0.11307 0.35105 0.31847 0.00000
5 4PY -0.03935 0.00000 0.00000 0.00000 -0.10374
6 4PZ -0.25140 0.00000 0.00000 0.00000 -0.04641
7 5PX 0.00000 -0.05874 0.28996 0.55382 0.00000
8 5PY -0.05250 0.00000 0.00000 0.00000 -0.31544
9 5PZ -0.06841 0.00000 0.00000 0.00000 -0.20766
10 6D 0 0.02205 0.00000 0.00000 0.00000 -0.00517
11 6D+1 0.00000 0.03500 -0.01412 -0.00074 0.00000
12 6D-1 -0.00686 0.00000 0.00000 0.00000 0.00047
13 6D+2 0.01600 0.00000 0.00000 0.00000 0.00177
14 6D-2 0.00000 -0.00591 -0.00835 0.01718 0.00000
15 2 C 1S 0.00609 0.00000 0.00000 0.00000 0.04087
16 2S -0.01472 0.00000 0.00000 0.00000 -0.04352
17 3S -0.00378 0.00000 0.00000 0.00000 -0.77937
18 4PX 0.00000 -0.11307 -0.35105 0.31847 0.00000
19 4PY 0.03935 0.00000 0.00000 0.00000 0.10374
20 4PZ -0.25140 0.00000 0.00000 0.00000 -0.04641
21 5PX 0.00000 -0.05874 -0.28996 0.55382 0.00000
22 5PY 0.05250 0.00000 0.00000 0.00000 0.31544
23 5PZ -0.06841 0.00000 0.00000 0.00000 -0.20766
24 6D 0 0.02205 0.00000 0.00000 0.00000 -0.00517
25 6D+1 0.00000 0.03500 0.01412 -0.00074 0.00000
26 6D-1 0.00686 0.00000 0.00000 0.00000 -0.00047
27 6D+2 0.01600 0.00000 0.00000 0.00000 0.00177
28 6D-2 0.00000 0.00591 -0.00835 -0.01718 0.00000
29 3 C 1S -0.00423 0.00000 0.00000 0.00000 0.03676
30 2S 0.00385 0.00000 0.00000 0.00000 -0.02934
31 3S 0.01341 0.00000 0.00000 0.00000 -0.84319
32 4PX 0.00000 -0.31912 0.22651 -0.17541 0.00000
33 4PY 0.27689 0.00000 0.00000 0.00000 -0.07153
34 4PZ 0.15955 0.00000 0.00000 0.00000 0.11622
35 5PX 0.00000 -0.23414 0.19784 -0.34321 0.00000
36 5PY 0.13421 0.00000 0.00000 0.00000 -0.27152
37 5PZ 0.05639 0.00000 0.00000 0.00000 0.37755
38 6D 0 0.01694 0.00000 0.00000 0.00000 -0.00056
39 6D+1 0.00000 -0.01450 0.02503 0.02687 0.00000
40 6D-1 -0.00289 0.00000 0.00000 0.00000 -0.00319
41 6D+2 0.01028 0.00000 0.00000 0.00000 0.00362
42 6D-2 0.00000 0.01655 0.01981 0.02477 0.00000
43 4 C 1S -0.00423 0.00000 0.00000 0.00000 0.03676
44 2S 0.00385 0.00000 0.00000 0.00000 -0.02934
45 3S 0.01341 0.00000 0.00000 0.00000 -0.84319
46 4PX 0.00000 -0.31912 -0.22651 -0.17541 0.00000
47 4PY -0.27689 0.00000 0.00000 0.00000 0.07153
48 4PZ 0.15955 0.00000 0.00000 0.00000 0.11622
49 5PX 0.00000 -0.23414 -0.19784 -0.34321 0.00000
50 5PY -0.13421 0.00000 0.00000 0.00000 0.27152
51 5PZ 0.05639 0.00000 0.00000 0.00000 0.37755
52 6D 0 0.01694 0.00000 0.00000 0.00000 -0.00056
53 6D+1 0.00000 -0.01450 -0.02503 0.02687 0.00000
54 6D-1 0.00289 0.00000 0.00000 0.00000 0.00319
55 6D+2 0.01028 0.00000 0.00000 0.00000 0.00362
56 6D-2 0.00000 -0.01655 0.01981 -0.02477 0.00000
57 5 O 1S -0.03647 0.00000 0.00000 0.00000 0.00413
58 2S 0.08658 0.00000 0.00000 0.00000 -0.01197
59 3S 0.12735 0.00000 0.00000 0.00000 -0.01684
60 4PX 0.00000 0.33640 0.00000 -0.27917 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.28230 0.00000 0.00000 0.00000 0.02728
63 5PX 0.00000 0.28789 0.00000 -0.39556 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.21842 0.00000 0.00000 0.00000 0.08751
66 6D 0 -0.00143 0.00000 0.00000 0.00000 0.00545
67 6D+1 0.00000 -0.00585 0.00000 -0.00380 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00895 0.00000 0.00000 0.00000 0.00528
70 6D-2 0.00000 0.00000 0.01775 0.00000 0.00000
71 6 H 1S -0.15524 0.00000 0.00000 0.00000 0.01292
72 2S -0.05037 0.00000 0.00000 0.00000 1.00155
73 3PX 0.00000 -0.00530 0.01369 0.02133 0.00000
74 3PY 0.00994 0.00000 0.00000 0.00000 -0.01127
75 3PZ -0.00182 0.00000 0.00000 0.00000 -0.00333
76 7 H 1S -0.15524 0.00000 0.00000 0.00000 0.01292
77 2S -0.05037 0.00000 0.00000 0.00000 1.00155
78 3PX 0.00000 -0.00530 -0.01369 0.02133 0.00000
79 3PY -0.00994 0.00000 0.00000 0.00000 0.01127
80 3PZ -0.00182 0.00000 0.00000 0.00000 -0.00333
81 8 H 1S 0.04169 0.00000 0.00000 0.00000 0.01666
82 2S 0.01148 0.00000 0.00000 0.00000 1.12485
83 3PX 0.00000 -0.01261 0.00867 -0.01146 0.00000
84 3PY 0.00481 0.00000 0.00000 0.00000 -0.00739
85 3PZ 0.00712 0.00000 0.00000 0.00000 0.01200
86 9 H 1S 0.04169 0.00000 0.00000 0.00000 0.01666
87 2S 0.01148 0.00000 0.00000 0.00000 1.12485
88 3PX 0.00000 -0.01261 -0.00867 -0.01146 0.00000
89 3PY -0.00481 0.00000 0.00000 0.00000 0.00739
90 3PZ 0.00712 0.00000 0.00000 0.00000 0.01200
21 22 23 24 25
(B2)--V (A1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.22600 0.23315 0.23465 0.24091 0.33798
1 1 C 1S 0.03961 0.05360 0.00000 -0.01950 0.02349
2 2S -0.06992 -0.07122 0.00000 0.07679 -0.04609
3 3S -0.78652 -0.74120 0.00000 -0.64918 0.18807
4 4PX 0.00000 0.00000 -0.21869 0.00000 0.00000
5 4PY -0.14523 -0.06468 0.00000 0.02602 0.15125
6 4PZ -0.07277 -0.05484 0.00000 0.00612 -0.14466
7 5PX 0.00000 0.00000 -0.53614 0.00000 0.00000
8 5PY -0.99558 -0.68174 0.00000 0.92438 0.56460
9 5PZ -0.52909 -0.39625 0.00000 0.38365 -1.01614
10 6D 0 0.00826 -0.00031 0.00000 -0.02042 0.00150
11 6D+1 0.00000 0.00000 -0.03548 0.00000 0.00000
12 6D-1 -0.00964 -0.01715 0.00000 -0.00493 0.00472
13 6D+2 0.00403 -0.00187 0.00000 0.01061 -0.01491
14 6D-2 0.00000 0.00000 0.00140 0.00000 0.00000
15 2 C 1S -0.03961 0.05360 0.00000 0.01950 0.02349
16 2S 0.06992 -0.07122 0.00000 -0.07679 -0.04609
17 3S 0.78652 -0.74120 0.00000 0.64918 0.18807
18 4PX 0.00000 0.00000 0.21869 0.00000 0.00000
19 4PY -0.14523 0.06468 0.00000 0.02602 -0.15125
20 4PZ 0.07277 -0.05484 0.00000 -0.00612 -0.14466
21 5PX 0.00000 0.00000 0.53614 0.00000 0.00000
22 5PY -0.99558 0.68174 0.00000 0.92438 -0.56460
23 5PZ 0.52909 -0.39625 0.00000 -0.38365 -1.01614
24 6D 0 -0.00826 -0.00031 0.00000 0.02042 0.00150
25 6D+1 0.00000 0.00000 0.03548 0.00000 0.00000
26 6D-1 -0.00964 0.01715 0.00000 -0.00493 -0.00472
27 6D+2 -0.00403 -0.00187 0.00000 -0.01061 -0.01491
28 6D-2 0.00000 0.00000 0.00140 0.00000 0.00000
29 3 C 1S 0.01342 -0.03455 0.00000 0.05537 0.01173
30 2S 0.01404 0.05556 0.00000 -0.14239 0.02470
31 3S -0.93673 0.61402 0.00000 0.33847 -0.93064
32 4PX 0.00000 0.00000 0.31637 0.00000 0.00000
33 4PY -0.03266 0.06846 0.00000 -0.04234 -0.08340
34 4PZ 0.07134 -0.06760 0.00000 0.08925 -0.04462
35 5PX 0.00000 0.00000 0.81051 0.00000 0.00000
36 5PY 0.11608 0.52853 0.00000 -1.04500 -0.40565
37 5PZ 0.16315 -0.53108 0.00000 1.51945 -0.24128
38 6D 0 -0.00127 -0.00202 0.00000 0.00278 -0.02457
39 6D+1 0.00000 0.00000 -0.00886 0.00000 0.00000
40 6D-1 0.00758 -0.00903 0.00000 0.01009 0.02904
41 6D+2 0.01051 -0.00522 0.00000 -0.01984 -0.00871
42 6D-2 0.00000 0.00000 0.01675 0.00000 0.00000
43 4 C 1S -0.01342 -0.03455 0.00000 -0.05537 0.01173
44 2S -0.01404 0.05556 0.00000 0.14239 0.02470
45 3S 0.93673 0.61402 0.00000 -0.33847 -0.93064
46 4PX 0.00000 0.00000 -0.31637 0.00000 0.00000
47 4PY -0.03266 -0.06846 0.00000 -0.04234 0.08340
48 4PZ -0.07134 -0.06760 0.00000 -0.08925 -0.04462
49 5PX 0.00000 0.00000 -0.81051 0.00000 0.00000
50 5PY 0.11608 -0.52853 0.00000 -1.04500 0.40565
51 5PZ -0.16315 -0.53108 0.00000 -1.51945 -0.24128
52 6D 0 0.00127 -0.00202 0.00000 -0.00278 -0.02457
53 6D+1 0.00000 0.00000 0.00886 0.00000 0.00000
54 6D-1 0.00758 0.00903 0.00000 0.01009 -0.02904
55 6D+2 -0.01051 -0.00522 0.00000 0.01984 -0.00871
56 6D-2 0.00000 0.00000 0.01675 0.00000 0.00000
57 5 O 1S 0.00000 -0.01647 0.00000 0.00000 -0.10938
58 2S 0.00000 0.05453 0.00000 0.00000 0.12865
59 3S 0.00000 -0.00966 0.00000 0.00000 1.44721
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.03368 0.00000 0.00000 -0.01407 0.00000
62 4PZ 0.00000 -0.08554 0.00000 0.00000 -0.10858
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.07069 0.00000 0.00000 0.13329 0.00000
65 5PZ 0.00000 -0.02530 0.00000 0.00000 -0.28078
66 6D 0 0.00000 0.00541 0.00000 0.00000 0.00761
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00115 0.00000 0.00000 -0.00827 0.00000
69 6D+2 0.00000 0.00561 0.00000 0.00000 0.00108
70 6D-2 0.00000 0.00000 -0.01937 0.00000 0.00000
71 6 H 1S -0.00353 0.02659 0.00000 -0.03447 0.04263
72 2S 1.74849 1.37029 0.00000 -0.85784 -0.01679
73 3PX 0.00000 0.00000 -0.01684 0.00000 0.00000
74 3PY -0.01892 -0.01271 0.00000 -0.00284 0.01697
75 3PZ -0.00935 -0.00852 0.00000 -0.00243 -0.01835
76 7 H 1S 0.00353 0.02659 0.00000 0.03447 0.04263
77 2S -1.74849 1.37029 0.00000 0.85784 -0.01679
78 3PX 0.00000 0.00000 0.01684 0.00000 0.00000
79 3PY -0.01892 0.01271 0.00000 -0.00284 -0.01697
80 3PZ 0.00935 -0.00852 0.00000 0.00243 -0.01835
81 8 H 1S -0.01296 -0.00234 0.00000 0.02568 -0.12323
82 2S 0.52424 -1.22386 0.00000 2.01460 0.20922
83 3PX 0.00000 0.00000 0.02220 0.00000 0.00000
84 3PY -0.01017 0.01271 0.00000 -0.00364 -0.00842
85 3PZ 0.01030 -0.01045 0.00000 0.00940 0.01532
86 9 H 1S 0.01296 -0.00234 0.00000 -0.02568 -0.12323
87 2S -0.52424 -1.22386 0.00000 -2.01460 0.20922
88 3PX 0.00000 0.00000 -0.02220 0.00000 0.00000
89 3PY -0.01017 -0.01271 0.00000 -0.00364 0.00842
90 3PZ -0.01030 -0.01045 0.00000 -0.00940 0.01532
26 27 28 29 30
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 0.36707 0.44008 0.50354 0.57966 0.60276
1 1 C 1S -0.03922 -0.06481 0.05330 -0.01981 0.09289
2 2S 0.09151 -0.00475 -0.07487 -0.22615 -0.01410
3 3S 0.42944 2.34625 -2.71076 -0.06249 -2.62958
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.13360 -0.03352 0.10119 0.07577 0.11046
6 4PZ 0.02327 -0.16867 -0.02685 0.20576 -0.16310
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.24374 -1.09649 0.39244 -0.16898 2.21260
9 5PZ 0.53838 -1.33012 2.89574 0.12006 0.43936
10 6D 0 -0.00881 0.02358 -0.00303 -0.01836 0.02452
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.02766 -0.03478 -0.05367 -0.12187 0.01338
13 6D+2 -0.00337 0.00429 0.00871 0.10612 -0.03342
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.03922 -0.06481 -0.05330 -0.01981 -0.09289
16 2S -0.09151 -0.00475 0.07487 -0.22615 0.01410
17 3S -0.42944 2.34625 2.71076 -0.06249 2.62958
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.13360 0.03352 0.10119 -0.07577 0.11046
20 4PZ -0.02327 -0.16867 0.02685 0.20576 0.16310
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.24374 1.09649 0.39244 0.16898 2.21260
23 5PZ -0.53838 -1.33012 -2.89574 0.12006 -0.43936
24 6D 0 0.00881 0.02358 0.00303 -0.01836 -0.02452
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.02766 0.03478 -0.05367 0.12187 0.01338
27 6D+2 0.00337 0.00429 -0.00871 0.10612 0.03342
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.05286 0.05498 -0.03713 -0.01755 -0.09640
30 2S 0.02046 -0.06861 -0.04143 -0.22418 0.10290
31 3S 1.96320 -2.02912 2.68005 0.47455 4.34615
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.16906 0.10750 0.14367 -0.08024 -0.01808
34 4PZ 0.01254 -0.05256 0.13140 -0.20586 0.07345
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -1.69901 -0.36650 1.01072 0.31450 -2.86941
37 5PZ 0.18878 -1.75307 2.81063 0.42556 1.59324
38 6D 0 0.02166 -0.01934 0.02881 -0.07354 -0.00866
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.01505 0.03407 0.02217 0.11517 0.02533
41 6D+2 -0.01324 0.04593 -0.02756 0.05494 -0.04113
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.05286 0.05498 0.03713 -0.01755 0.09640
44 2S -0.02046 -0.06861 0.04143 -0.22418 -0.10290
45 3S -1.96320 -2.02912 -2.68005 0.47455 -4.34615
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.16906 -0.10750 0.14367 0.08024 -0.01808
48 4PZ -0.01254 -0.05256 -0.13140 -0.20586 -0.07345
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -1.69901 0.36650 1.01072 -0.31450 -2.86941
51 5PZ -0.18878 -1.75307 -2.81063 0.42556 -1.59324
52 6D 0 -0.02166 -0.01934 -0.02881 -0.07354 0.00866
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.01505 -0.03407 0.02217 -0.11517 0.02533
55 6D+2 0.01324 0.04593 0.02756 0.05494 0.04113
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 O 1S 0.00000 0.03971 0.00000 0.02816 0.00000
58 2S 0.00000 0.01808 0.00000 -0.02061 0.00000
59 3S 0.00000 -0.90068 0.00000 -0.46360 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.26332 0.00000 -0.04765 0.00000 0.33774
62 4PZ 0.00000 0.06031 0.00000 -0.09644 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY -0.60222 0.00000 -0.50573 0.00000 1.00608
65 5PZ 0.00000 0.51628 0.00000 0.15909 0.00000
66 6D 0 0.00000 -0.00342 0.00000 -0.02342 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00212 0.00000 0.04706 0.00000 0.01261
69 6D+2 0.00000 0.01986 0.00000 0.00875 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.09145 -0.10440 -0.05544 -0.36229 0.22974
72 2S -0.07602 0.76937 -0.71756 0.24125 -0.85820
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00186 -0.00851 -0.01568 -0.07505 0.03289
75 3PZ 0.01821 -0.00324 -0.00189 -0.04656 0.01471
76 7 H 1S -0.09145 -0.10440 0.05544 -0.36229 -0.22974
77 2S 0.07602 0.76937 0.71756 0.24125 0.85820
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00186 0.00851 -0.01568 0.07505 0.03289
80 3PZ -0.01821 -0.00324 0.00189 -0.04656 -0.01471
81 8 H 1S 0.05431 -0.10754 -0.05205 -0.32764 -0.10910
82 2S 0.64311 -0.52418 0.63271 0.29919 1.23861
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.00451 -0.03505 0.00036 -0.02785 -0.01587
85 3PZ -0.01977 0.00305 -0.00712 0.06961 0.01251
86 9 H 1S -0.05431 -0.10754 0.05205 -0.32764 0.10910
87 2S -0.64311 -0.52418 -0.63271 0.29919 -1.23861
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00451 0.03505 0.00036 0.02785 -0.01587
90 3PZ 0.01977 0.00305 0.00712 0.06961 -0.01251
31 32 33 34 35
(B1)--V (A1)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 0.67209 0.69493 0.70337 0.71760 0.75438
1 1 C 1S 0.00000 -0.05499 -0.01088 0.00000 -0.04150
2 2S 0.00000 -0.05676 -0.25961 0.00000 -0.14283
3 3S 0.00000 1.23970 -0.72493 0.00000 1.25346
4 4PX -0.52328 0.00000 0.00000 -0.57703 0.00000
5 4PY 0.00000 0.02651 0.05970 0.00000 0.46944
6 4PZ 0.00000 0.04058 0.26443 0.00000 -0.32846
7 5PX 0.52393 0.00000 0.00000 0.68135 0.00000
8 5PY 0.00000 -0.70711 0.36922 0.00000 -0.89112
9 5PZ 0.00000 -1.09378 0.20520 0.00000 -0.41097
10 6D 0 0.00000 -0.09150 -0.04209 0.00000 0.02336
11 6D+1 0.05888 0.00000 0.00000 0.04849 0.00000
12 6D-1 0.00000 0.04047 -0.01441 0.00000 -0.15637
13 6D+2 0.00000 0.00993 0.07852 0.00000 0.04560
14 6D-2 0.04342 0.00000 0.00000 0.06996 0.00000
15 2 C 1S 0.00000 -0.05499 0.01088 0.00000 0.04150
16 2S 0.00000 -0.05676 0.25961 0.00000 0.14283
17 3S 0.00000 1.23970 0.72493 0.00000 -1.25346
18 4PX -0.52328 0.00000 0.00000 0.57703 0.00000
19 4PY 0.00000 -0.02651 0.05970 0.00000 0.46944
20 4PZ 0.00000 0.04058 -0.26443 0.00000 0.32846
21 5PX 0.52393 0.00000 0.00000 -0.68135 0.00000
22 5PY 0.00000 0.70711 0.36922 0.00000 -0.89112
23 5PZ 0.00000 -1.09378 -0.20520 0.00000 0.41097
24 6D 0 0.00000 -0.09150 0.04209 0.00000 -0.02336
25 6D+1 0.05888 0.00000 0.00000 -0.04849 0.00000
26 6D-1 0.00000 -0.04047 -0.01441 0.00000 -0.15637
27 6D+2 0.00000 0.00993 -0.07852 0.00000 -0.04560
28 6D-2 -0.04342 0.00000 0.00000 0.06996 0.00000
29 3 C 1S 0.00000 0.06213 -0.08756 0.00000 0.02067
30 2S 0.00000 -0.01243 -0.03337 0.00000 -0.14808
31 3S 0.00000 -1.10790 1.70928 0.00000 0.16349
32 4PX -0.41564 0.00000 0.00000 -0.34103 0.00000
33 4PY 0.00000 -0.39117 -0.23386 0.00000 0.05895
34 4PZ 0.00000 -0.19525 -0.31034 0.00000 -0.09063
35 5PX 0.28159 0.00000 0.00000 0.40605 0.00000
36 5PY 0.00000 0.39824 -0.69600 0.00000 -1.13346
37 5PZ 0.00000 -0.70321 1.36813 0.00000 -0.81551
38 6D 0 0.00000 0.05067 -0.02622 0.00000 -0.02035
39 6D+1 -0.08899 0.00000 0.00000 -0.08726 0.00000
40 6D-1 0.00000 -0.08273 0.03176 0.00000 0.04931
41 6D+2 0.00000 -0.07229 0.11605 0.00000 -0.08506
42 6D-2 0.04104 0.00000 0.00000 -0.02973 0.00000
43 4 C 1S 0.00000 0.06213 0.08756 0.00000 -0.02067
44 2S 0.00000 -0.01243 0.03337 0.00000 0.14808
45 3S 0.00000 -1.10790 -1.70928 0.00000 -0.16349
46 4PX -0.41564 0.00000 0.00000 0.34103 0.00000
47 4PY 0.00000 0.39117 -0.23386 0.00000 0.05895
48 4PZ 0.00000 -0.19525 0.31034 0.00000 0.09063
49 5PX 0.28159 0.00000 0.00000 -0.40605 0.00000
50 5PY 0.00000 -0.39824 -0.69600 0.00000 -1.13346
51 5PZ 0.00000 -0.70321 -1.36813 0.00000 0.81551
52 6D 0 0.00000 0.05067 0.02622 0.00000 0.02035
53 6D+1 -0.08899 0.00000 0.00000 0.08726 0.00000
54 6D-1 0.00000 0.08273 0.03176 0.00000 0.04931
55 6D+2 0.00000 -0.07229 -0.11605 0.00000 0.08506
56 6D-2 -0.04104 0.00000 0.00000 -0.02973 0.00000
57 5 O 1S 0.00000 0.02037 0.00000 0.00000 0.00000
58 2S 0.00000 -0.08371 0.00000 0.00000 0.00000
59 3S 0.00000 -0.21015 0.00000 0.00000 0.00000
60 4PX -0.02324 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.09082 0.00000 0.17829
62 4PZ 0.00000 0.18426 0.00000 0.00000 0.00000
63 5PX -0.17172 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.05431 0.00000 -0.08028
65 5PZ 0.00000 0.29265 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00316 0.00000 0.00000 0.00000
67 6D+1 0.01786 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.00225 0.00000 0.06849
69 6D+2 0.00000 0.00755 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.01687 0.00000
71 6 H 1S 0.00000 -0.10031 -0.25464 0.00000 -0.37387
72 2S 0.00000 0.46211 -0.04681 0.00000 0.78079
73 3PX -0.02310 0.00000 0.00000 0.00321 0.00000
74 3PY 0.00000 0.00358 -0.04822 0.00000 -0.08240
75 3PZ 0.00000 -0.04867 -0.02186 0.00000 -0.08235
76 7 H 1S 0.00000 -0.10031 0.25464 0.00000 0.37387
77 2S 0.00000 0.46211 0.04681 0.00000 -0.78079
78 3PX -0.02310 0.00000 0.00000 -0.00321 0.00000
79 3PY 0.00000 -0.00358 -0.04822 0.00000 -0.08240
80 3PZ 0.00000 -0.04867 0.02186 0.00000 0.08235
81 8 H 1S 0.00000 0.42195 -0.40478 0.00000 0.02650
82 2S 0.00000 -0.68698 0.84669 0.00000 0.11302
83 3PX -0.01080 0.00000 0.00000 0.00574 0.00000
84 3PY 0.00000 0.05421 -0.08214 0.00000 -0.03215
85 3PZ 0.00000 -0.07957 0.05892 0.00000 -0.03353
86 9 H 1S 0.00000 0.42195 0.40478 0.00000 -0.02650
87 2S 0.00000 -0.68698 -0.84669 0.00000 -0.11302
88 3PX -0.01080 0.00000 0.00000 -0.00574 0.00000
89 3PY 0.00000 -0.05421 -0.08214 0.00000 -0.03215
90 3PZ 0.00000 -0.07957 -0.05892 0.00000 0.03353
36 37 38 39 40
(B1)--V (A1)--V (A1)--V (A2)--V (B2)--V
Eigenvalues -- 0.76229 0.76511 0.79174 0.84386 0.88442
1 1 C 1S 0.00000 0.00757 -0.03491 0.00000 0.00762
2 2S 0.00000 -0.03859 0.59126 0.00000 -0.31036
3 3S 0.00000 -0.41017 -0.70450 0.00000 0.29047
4 4PX -0.47827 0.00000 0.00000 0.40835 0.00000
5 4PY 0.00000 0.25387 -0.24144 0.00000 -0.16895
6 4PZ 0.00000 -0.47810 0.07366 0.00000 -0.38777
7 5PX 0.74710 0.00000 0.00000 -0.83225 0.00000
8 5PY 0.00000 -0.14415 0.58876 0.00000 1.17229
9 5PZ 0.00000 1.27587 0.14544 0.00000 1.24373
10 6D 0 0.00000 -0.11417 0.12249 0.00000 -0.12332
11 6D+1 -0.06289 0.00000 0.00000 0.08241 0.00000
12 6D-1 0.00000 -0.13475 -0.00255 0.00000 0.02063
13 6D+2 0.00000 -0.10168 0.10482 0.00000 -0.01891
14 6D-2 -0.01984 0.00000 0.00000 0.01319 0.00000
15 2 C 1S 0.00000 0.00757 -0.03491 0.00000 -0.00762
16 2S 0.00000 -0.03859 0.59126 0.00000 0.31036
17 3S 0.00000 -0.41017 -0.70450 0.00000 -0.29047
18 4PX -0.47827 0.00000 0.00000 -0.40835 0.00000
19 4PY 0.00000 -0.25387 0.24144 0.00000 -0.16895
20 4PZ 0.00000 -0.47810 0.07366 0.00000 0.38777
21 5PX 0.74710 0.00000 0.00000 0.83225 0.00000
22 5PY 0.00000 0.14415 -0.58876 0.00000 1.17229
23 5PZ 0.00000 1.27587 0.14544 0.00000 -1.24373
24 6D 0 0.00000 -0.11417 0.12249 0.00000 0.12332
25 6D+1 -0.06289 0.00000 0.00000 -0.08241 0.00000
26 6D-1 0.00000 0.13475 0.00255 0.00000 0.02063
27 6D+2 0.00000 -0.10168 0.10482 0.00000 0.01891
28 6D-2 0.01984 0.00000 0.00000 0.01319 0.00000
29 3 C 1S 0.00000 0.01782 0.00583 0.00000 0.01779
30 2S 0.00000 0.22888 0.33251 0.00000 -0.10769
31 3S 0.00000 0.73031 0.09101 0.00000 0.18244
32 4PX 0.53439 0.00000 0.00000 -0.64966 0.00000
33 4PY 0.00000 -0.18239 -0.14509 0.00000 -0.46617
34 4PZ 0.00000 -0.02288 0.10297 0.00000 -0.00380
35 5PX -0.72143 0.00000 0.00000 1.32143 0.00000
36 5PY 0.00000 0.46343 0.10778 0.00000 1.48309
37 5PZ 0.00000 0.41173 -0.10585 0.00000 -0.17500
38 6D 0 0.00000 0.07460 0.07762 0.00000 0.17322
39 6D+1 -0.01607 0.00000 0.00000 0.04331 0.00000
40 6D-1 0.00000 0.13382 0.00995 0.00000 -0.02199
41 6D+2 0.00000 -0.09126 -0.09560 0.00000 0.10801
42 6D-2 -0.10975 0.00000 0.00000 -0.04194 0.00000
43 4 C 1S 0.00000 0.01782 0.00583 0.00000 -0.01779
44 2S 0.00000 0.22888 0.33251 0.00000 0.10769
45 3S 0.00000 0.73031 0.09101 0.00000 -0.18244
46 4PX 0.53439 0.00000 0.00000 0.64966 0.00000
47 4PY 0.00000 0.18239 0.14509 0.00000 -0.46617
48 4PZ 0.00000 -0.02288 0.10297 0.00000 0.00380
49 5PX -0.72143 0.00000 0.00000 -1.32143 0.00000
50 5PY 0.00000 -0.46343 -0.10778 0.00000 1.48309
51 5PZ 0.00000 0.41173 -0.10585 0.00000 0.17500
52 6D 0 0.00000 0.07460 0.07762 0.00000 -0.17322
53 6D+1 -0.01607 0.00000 0.00000 -0.04331 0.00000
54 6D-1 0.00000 -0.13382 -0.00995 0.00000 -0.02199
55 6D+2 0.00000 -0.09126 -0.09560 0.00000 -0.10801
56 6D-2 0.10975 0.00000 0.00000 -0.04194 0.00000
57 5 O 1S 0.00000 -0.00541 0.00997 0.00000 0.00000
58 2S 0.00000 0.16600 -0.17547 0.00000 0.00000
59 3S 0.00000 -0.85258 0.71764 0.00000 0.00000
60 4PX -0.03047 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 0.00000 0.07335
62 4PZ 0.00000 -0.37213 0.11979 0.00000 0.00000
63 5PX -0.14736 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.00000 -0.02714
65 5PZ 0.00000 0.02449 -0.35371 0.00000 0.00000
66 6D 0 0.00000 0.00479 -0.01439 0.00000 0.00000
67 6D+1 0.02241 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.02474
69 6D+2 0.00000 0.06099 -0.07076 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.01346 0.00000
71 6 H 1S 0.00000 -0.11616 -0.44141 0.00000 -0.18243
72 2S 0.00000 -0.23173 0.25577 0.00000 -1.18530
73 3PX -0.01297 0.00000 0.00000 -0.00841 0.00000
74 3PY 0.00000 0.00431 -0.08735 0.00000 0.10076
75 3PZ 0.00000 -0.01865 -0.01149 0.00000 -0.00174
76 7 H 1S 0.00000 -0.11616 -0.44141 0.00000 0.18243
77 2S 0.00000 -0.23173 0.25577 0.00000 1.18530
78 3PX -0.01297 0.00000 0.00000 0.00841 0.00000
79 3PY 0.00000 -0.00431 0.08735 0.00000 0.10076
80 3PZ 0.00000 -0.01865 -0.01149 0.00000 0.00174
81 8 H 1S 0.00000 -0.00160 -0.08867 0.00000 0.04430
82 2S 0.00000 0.19698 -0.04551 0.00000 -0.83614
83 3PX -0.00086 0.00000 0.00000 0.00456 0.00000
84 3PY 0.00000 -0.01085 0.01582 0.00000 0.02112
85 3PZ 0.00000 -0.01771 -0.02585 0.00000 -0.10126
86 9 H 1S 0.00000 -0.00160 -0.08867 0.00000 -0.04430
87 2S 0.00000 0.19698 -0.04551 0.00000 0.83614
88 3PX -0.00086 0.00000 0.00000 -0.00456 0.00000
89 3PY 0.00000 0.01085 -0.01582 0.00000 0.02112
90 3PZ 0.00000 -0.01771 -0.02585 0.00000 0.10126
41 42 43 44 45
(A1)--V (A1)--V (B2)--V (B2)--V (B1)--V
Eigenvalues -- 0.91879 0.95476 0.96341 1.05922 1.07433
1 1 C 1S -0.02062 -0.00535 -0.01186 -0.00967 0.00000
2 2S 0.04877 -0.48674 -0.10519 -0.77583 0.00000
3 3S -0.77575 1.57633 -1.08423 3.50504 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.04639
5 4PY -0.44874 -0.36779 -0.39691 -0.15331 0.00000
6 4PZ -0.18867 -0.08123 -0.17028 0.11343 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.02110
8 5PY 1.38397 0.63233 2.06452 0.32041 0.00000
9 5PZ 0.94824 0.53840 1.17989 -0.95647 0.00000
10 6D 0 -0.15877 -0.07060 -0.10590 0.08590 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.09181
12 6D-1 0.06023 0.10922 -0.08635 0.05036 0.00000
13 6D+2 -0.00532 -0.14693 0.02138 0.03391 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.32831
15 2 C 1S -0.02062 -0.00535 0.01186 0.00967 0.00000
16 2S 0.04877 -0.48674 0.10519 0.77583 0.00000
17 3S -0.77575 1.57633 1.08423 -3.50504 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.04639
19 4PY 0.44874 0.36779 -0.39691 -0.15331 0.00000
20 4PZ -0.18867 -0.08123 0.17028 -0.11343 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.02110
22 5PY -1.38397 -0.63233 2.06452 0.32041 0.00000
23 5PZ 0.94824 0.53840 -1.17989 0.95647 0.00000
24 6D 0 -0.15877 -0.07060 0.10590 -0.08590 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.09181
26 6D-1 -0.06023 -0.10922 -0.08635 0.05036 0.00000
27 6D+2 -0.00532 -0.14693 -0.02138 -0.03391 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.32831
29 3 C 1S -0.00388 0.00177 0.01447 -0.01269 0.00000
30 2S 0.03654 -0.46572 -0.03148 -0.52737 0.00000
31 3S 0.46987 1.50409 2.86389 1.09710 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.21910
33 4PY 0.11179 -0.20994 0.39653 0.24257 0.00000
34 4PZ -0.48149 0.24111 -0.41823 0.35374 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.12213
36 5PY -0.60088 0.78420 -2.39575 -1.70672 0.00000
37 5PZ 1.59350 -0.86492 2.52138 -2.58643 0.00000
38 6D 0 0.13535 0.03053 0.02156 -0.24051 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.25930
40 6D-1 0.14330 -0.10187 0.00961 -0.04604 0.00000
41 6D+2 0.00805 -0.02954 -0.14244 -0.07589 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.22176
43 4 C 1S -0.00388 0.00177 -0.01447 0.01269 0.00000
44 2S 0.03654 -0.46572 0.03148 0.52737 0.00000
45 3S 0.46987 1.50409 -2.86389 -1.09710 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.21910
47 4PY -0.11179 0.20994 0.39653 0.24257 0.00000
48 4PZ -0.48149 0.24111 0.41823 -0.35374 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.12213
50 5PY 0.60088 -0.78420 -2.39575 -1.70672 0.00000
51 5PZ 1.59350 -0.86492 -2.52138 2.58643 0.00000
52 6D 0 0.13535 0.03053 -0.02156 0.24051 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.25930
54 6D-1 -0.14330 0.10187 0.00961 -0.04604 0.00000
55 6D+2 0.00805 -0.02954 0.14244 0.07589 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.22176
57 5 O 1S 0.01603 0.01894 0.00000 0.00000 0.00000
58 2S -0.17235 -0.08565 0.00000 0.00000 0.00000
59 3S 0.58194 -0.17359 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.18770
61 4PY 0.00000 0.00000 -0.04461 0.02888 0.00000
62 4PZ 0.20295 -0.08277 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.02990
64 5PY 0.00000 0.00000 -0.13795 -0.22639 0.00000
65 5PZ -0.11191 0.04486 0.00000 0.00000 0.00000
66 6D 0 0.03494 0.01534 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.04032
68 6D-1 0.00000 0.00000 -0.02384 0.00920 0.00000
69 6D+2 -0.01453 -0.00345 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.03673 -0.13555 -0.14177 -0.15858 0.00000
72 2S -1.01822 -1.03568 -1.18933 -0.45075 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 0.13734
74 3PY 0.10049 0.14915 0.07797 0.09814 0.00000
75 3PZ 0.05027 0.08370 0.02281 0.06294 0.00000
76 7 H 1S 0.03673 -0.13555 0.14177 0.15858 0.00000
77 2S -1.01822 -1.03568 1.18933 0.45075 0.00000
78 3PX 0.00000 0.00000 0.00000 0.00000 0.13734
79 3PY -0.10049 -0.14915 0.07797 0.09814 0.00000
80 3PZ 0.05027 0.08370 -0.02281 -0.06294 0.00000
81 8 H 1S -0.01014 -0.28356 0.16661 -0.24669 0.00000
82 2S 1.08902 -1.06908 1.56611 -0.66718 0.00000
83 3PX 0.00000 0.00000 0.00000 0.00000 0.15373
84 3PY -0.07172 0.07732 -0.05434 0.03944 0.00000
85 3PZ 0.08817 -0.08855 0.06960 -0.04887 0.00000
86 9 H 1S -0.01014 -0.28356 -0.16661 0.24669 0.00000
87 2S 1.08902 -1.06908 -1.56611 0.66718 0.00000
88 3PX 0.00000 0.00000 0.00000 0.00000 0.15373
89 3PY 0.07172 -0.07732 -0.05434 0.03944 0.00000
90 3PZ 0.08817 -0.08855 -0.06960 0.04887 0.00000
46 47 48 49 50
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 1.13523 1.19049 1.19089 1.21294 1.25814
1 1 C 1S -0.01878 0.01376 0.00960 0.00000 -0.00309
2 2S -0.93463 0.15337 -0.15222 0.00000 -0.64751
3 3S 3.60969 -0.77508 -1.52940 0.00000 -0.19378
4 4PX 0.00000 0.00000 0.00000 -0.13293 0.00000
5 4PY -0.04866 -0.12171 0.06101 0.00000 0.20915
6 4PZ 0.05016 0.13717 -0.23610 0.00000 0.19514
7 5PX 0.00000 0.00000 0.00000 0.14904 0.00000
8 5PY 0.13488 2.74018 2.19963 0.00000 0.03265
9 5PZ -1.08046 -0.15712 1.57117 0.00000 -0.34064
10 6D 0 0.15223 0.15672 0.01101 0.00000 -0.00613
11 6D+1 0.00000 0.00000 0.00000 -0.26343 0.00000
12 6D-1 0.06167 0.12666 -0.11204 0.00000 0.02066
13 6D+2 0.03691 0.12250 0.24668 0.00000 0.11376
14 6D-2 0.00000 0.00000 0.00000 -0.03213 0.00000
15 2 C 1S -0.01878 -0.01376 0.00960 0.00000 0.00309
16 2S -0.93463 -0.15337 -0.15222 0.00000 0.64751
17 3S 3.60969 0.77508 -1.52940 0.00000 0.19378
18 4PX 0.00000 0.00000 0.00000 -0.13293 0.00000
19 4PY 0.04866 -0.12171 -0.06101 0.00000 0.20915
20 4PZ 0.05016 -0.13717 -0.23610 0.00000 -0.19514
21 5PX 0.00000 0.00000 0.00000 0.14904 0.00000
22 5PY -0.13488 2.74018 -2.19963 0.00000 0.03265
23 5PZ -1.08046 0.15712 1.57117 0.00000 0.34064
24 6D 0 0.15223 -0.15672 0.01101 0.00000 0.00613
25 6D+1 0.00000 0.00000 0.00000 -0.26343 0.00000
26 6D-1 -0.06167 0.12666 0.11204 0.00000 0.02066
27 6D+2 0.03691 -0.12250 0.24668 0.00000 -0.11376
28 6D-2 0.00000 0.00000 0.00000 0.03213 0.00000
29 3 C 1S 0.02164 -0.00343 -0.01800 0.00000 -0.02465
30 2S 0.88087 0.52956 -0.47124 0.00000 0.23984
31 3S -3.38018 0.55714 1.86709 0.00000 0.56239
32 4PX 0.00000 0.00000 0.00000 0.02798 0.00000
33 4PY 0.10651 0.02241 0.14051 0.00000 -0.09857
34 4PZ 0.04275 0.22523 0.05469 0.00000 0.01732
35 5PX 0.00000 0.00000 0.00000 -0.05108 0.00000
36 5PY -0.84417 -1.44193 -1.09153 0.00000 -1.60730
37 5PZ -0.96074 -0.10181 1.75033 0.00000 2.26735
38 6D 0 -0.17119 0.06188 0.09278 0.00000 -0.02175
39 6D+1 0.00000 0.00000 0.00000 0.20710 0.00000
40 6D-1 -0.07433 -0.03771 -0.09475 0.00000 -0.22328
41 6D+2 -0.09564 -0.04589 0.15287 0.00000 0.02295
42 6D-2 0.00000 0.00000 0.00000 0.38472 0.00000
43 4 C 1S 0.02164 0.00343 -0.01800 0.00000 0.02465
44 2S 0.88087 -0.52956 -0.47124 0.00000 -0.23984
45 3S -3.38018 -0.55714 1.86709 0.00000 -0.56239
46 4PX 0.00000 0.00000 0.00000 0.02798 0.00000
47 4PY -0.10651 0.02241 -0.14051 0.00000 -0.09857
48 4PZ 0.04275 -0.22523 0.05469 0.00000 -0.01732
49 5PX 0.00000 0.00000 0.00000 -0.05108 0.00000
50 5PY 0.84417 -1.44193 1.09153 0.00000 -1.60730
51 5PZ -0.96074 0.10181 1.75033 0.00000 -2.26735
52 6D 0 -0.17119 -0.06188 0.09278 0.00000 0.02175
53 6D+1 0.00000 0.00000 0.00000 0.20710 0.00000
54 6D-1 0.07433 -0.03771 0.09475 0.00000 -0.22328
55 6D+2 -0.09564 0.04589 0.15287 0.00000 -0.02295
56 6D-2 0.00000 0.00000 0.00000 -0.38472 0.00000
57 5 O 1S -0.00081 0.00000 -0.05810 0.00000 0.00000
58 2S 0.04372 0.00000 0.19611 0.00000 0.00000
59 3S -0.34524 0.00000 1.05140 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.35682 0.00000
61 4PY 0.00000 -0.39800 0.00000 0.00000 0.19234
62 4PZ -0.02843 0.00000 0.07993 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 -0.32757 0.00000
64 5PY 0.00000 1.12676 0.00000 0.00000 0.07380
65 5PZ 0.06118 0.00000 -0.95831 0.00000 0.00000
66 6D 0 -0.04486 0.00000 -0.01543 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 -0.00445 0.00000
68 6D-1 0.00000 -0.01167 0.00000 0.00000 0.02783
69 6D+2 0.02433 0.00000 -0.01412 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.23227 -0.71272 -0.45193 0.00000 0.04318
72 2S -0.42291 -0.73743 -0.94998 0.00000 0.04064
73 3PX 0.00000 0.00000 0.00000 -0.12974 0.00000
74 3PY 0.10268 -0.11084 -0.08079 0.00000 0.01758
75 3PZ 0.01673 -0.01564 -0.03286 0.00000 -0.06238
76 7 H 1S -0.23227 0.71272 -0.45193 0.00000 -0.04318
77 2S -0.42291 0.73743 -0.94998 0.00000 -0.04064
78 3PX 0.00000 0.00000 0.00000 -0.12974 0.00000
79 3PY -0.10268 -0.11084 0.08079 0.00000 0.01758
80 3PZ 0.01673 0.01564 -0.03286 0.00000 0.06238
81 8 H 1S 0.18180 0.17063 0.52891 0.00000 0.81722
82 2S 0.34497 0.26381 0.51739 0.00000 0.98835
83 3PX 0.00000 0.00000 0.00000 0.05262 0.00000
84 3PY -0.07886 -0.02694 0.02806 0.00000 0.13653
85 3PZ 0.07660 -0.03053 -0.13546 0.00000 -0.05341
86 9 H 1S 0.18180 -0.17063 0.52891 0.00000 -0.81722
87 2S 0.34497 -0.26381 0.51739 0.00000 -0.98835
88 3PX 0.00000 0.00000 0.00000 0.05262 0.00000
89 3PY 0.07886 -0.02694 -0.02806 0.00000 0.13653
90 3PZ 0.07660 0.03053 -0.13546 0.00000 0.05341
51 52 53 54 55
(A2)--V (A1)--V (B1)--V (A2)--V (B1)--V
Eigenvalues -- 1.29216 1.29940 1.31164 1.36496 1.52835
1 1 C 1S 0.00000 0.00347 0.00000 0.00000 0.00000
2 2S 0.00000 0.20110 0.00000 0.00000 0.00000
3 3S 0.00000 0.45271 0.00000 0.00000 0.00000
4 4PX 0.13977 0.00000 0.01224 0.07008 -0.07350
5 4PY 0.00000 -0.18996 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.24260 0.00000 0.00000 0.00000
7 5PX -0.16208 0.00000 -0.20089 -0.26043 -0.52150
8 5PY 0.00000 0.56481 0.00000 0.00000 0.00000
9 5PZ 0.00000 -0.30816 0.00000 0.00000 0.00000
10 6D 0 0.00000 -0.06545 0.00000 0.00000 0.00000
11 6D+1 0.38602 0.00000 -0.03245 -0.24761 -0.20357
12 6D-1 0.00000 -0.11601 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.30012 0.00000 0.00000 0.00000
14 6D-2 0.04631 0.00000 -0.06194 0.50878 0.52197
15 2 C 1S 0.00000 0.00347 0.00000 0.00000 0.00000
16 2S 0.00000 0.20110 0.00000 0.00000 0.00000
17 3S 0.00000 0.45271 0.00000 0.00000 0.00000
18 4PX -0.13977 0.00000 0.01224 -0.07008 -0.07350
19 4PY 0.00000 0.18996 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.24260 0.00000 0.00000 0.00000
21 5PX 0.16208 0.00000 -0.20089 0.26043 -0.52150
22 5PY 0.00000 -0.56481 0.00000 0.00000 0.00000
23 5PZ 0.00000 -0.30816 0.00000 0.00000 0.00000
24 6D 0 0.00000 -0.06545 0.00000 0.00000 0.00000
25 6D+1 -0.38602 0.00000 -0.03245 0.24761 -0.20357
26 6D-1 0.00000 0.11601 0.00000 0.00000 0.00000
27 6D+2 0.00000 -0.30012 0.00000 0.00000 0.00000
28 6D-2 0.04631 0.00000 0.06194 0.50878 -0.52197
29 3 C 1S 0.00000 -0.00895 0.00000 0.00000 0.00000
30 2S 0.00000 0.02734 0.00000 0.00000 0.00000
31 3S 0.00000 -0.72929 0.00000 0.00000 0.00000
32 4PX 0.16917 0.00000 0.04963 -0.02262 -0.04139
33 4PY 0.00000 0.19365 0.00000 0.00000 0.00000
34 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000
35 5PX -0.12015 0.00000 -0.02440 -0.02548 0.29932
36 5PY 0.00000 -0.92219 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.43068 0.00000 0.00000 0.00000
38 6D 0 0.00000 0.02613 0.00000 0.00000 0.00000
39 6D+1 -0.28916 0.00000 -0.07862 0.01209 0.24322
40 6D-1 0.00000 -0.11216 0.00000 0.00000 0.00000
41 6D+2 0.00000 0.01398 0.00000 0.00000 0.00000
42 6D-2 0.00089 0.00000 0.18968 0.11631 0.00153
43 4 C 1S 0.00000 -0.00895 0.00000 0.00000 0.00000
44 2S 0.00000 0.02734 0.00000 0.00000 0.00000
45 3S 0.00000 -0.72929 0.00000 0.00000 0.00000
46 4PX -0.16917 0.00000 0.04963 0.02262 -0.04139
47 4PY 0.00000 -0.19365 0.00000 0.00000 0.00000
48 4PZ 0.00000 0.00097 0.00000 0.00000 0.00000
49 5PX 0.12015 0.00000 -0.02440 0.02548 0.29932
50 5PY 0.00000 0.92219 0.00000 0.00000 0.00000
51 5PZ 0.00000 0.43068 0.00000 0.00000 0.00000
52 6D 0 0.00000 0.02613 0.00000 0.00000 0.00000
53 6D+1 0.28916 0.00000 -0.07862 -0.01209 0.24322
54 6D-1 0.00000 0.11216 0.00000 0.00000 0.00000
55 6D+2 0.00000 0.01398 0.00000 0.00000 0.00000
56 6D-2 0.00089 0.00000 -0.18968 0.11631 -0.00153
57 5 O 1S 0.00000 0.04575 0.00000 0.00000 0.00000
58 2S 0.00000 -0.20935 0.00000 0.00000 0.00000
59 3S 0.00000 -0.03255 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 -0.81430 0.00000 -0.32429
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 -0.55711 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 1.02169 0.00000 1.08611
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 1.32184 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.06428 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.01426 0.00000 0.14242
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 -0.03572 0.00000 0.00000 0.00000
70 6D-2 0.05644 0.00000 0.00000 -0.11201 0.00000
71 6 H 1S 0.00000 -0.34776 0.00000 0.00000 0.00000
72 2S 0.00000 -0.14406 0.00000 0.00000 0.00000
73 3PX 0.18333 0.00000 -0.17302 0.28434 0.10497
74 3PY 0.00000 0.01426 0.00000 0.00000 0.00000
75 3PZ 0.00000 -0.10099 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 -0.34776 0.00000 0.00000 0.00000
77 2S 0.00000 -0.14406 0.00000 0.00000 0.00000
78 3PX -0.18333 0.00000 -0.17302 -0.28434 0.10497
79 3PY 0.00000 -0.01426 0.00000 0.00000 0.00000
80 3PZ 0.00000 -0.10099 0.00000 0.00000 0.00000
81 8 H 1S 0.00000 0.24098 0.00000 0.00000 0.00000
82 2S 0.00000 0.43271 0.00000 0.00000 0.00000
83 3PX 0.24515 0.00000 0.17804 -0.01728 -0.25432
84 3PY 0.00000 -0.04605 0.00000 0.00000 0.00000
85 3PZ 0.00000 -0.02705 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 0.24098 0.00000 0.00000 0.00000
87 2S 0.00000 0.43271 0.00000 0.00000 0.00000
88 3PX -0.24515 0.00000 0.17804 0.01728 -0.25432
89 3PY 0.00000 0.04605 0.00000 0.00000 0.00000
90 3PZ 0.00000 -0.02705 0.00000 0.00000 0.00000
56 57 58 59 60
(A1)--V (B2)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 1.54398 1.56916 1.59698 1.73772 1.74381
1 1 C 1S -0.00722 0.06137 0.03200 0.00225 -0.00079
2 2S -0.10642 0.82233 0.35372 -0.24212 -0.03374
3 3S -0.65507 -8.43219 -1.44757 0.14110 -0.85042
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.25129 -0.04573 -0.23541 0.09786 0.02125
6 4PZ -0.08813 0.04971 0.31274 0.10702 0.01186
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.68720 4.05872 1.40018 -0.39352 0.48656
9 5PZ 0.92544 2.25573 2.46435 -0.64055 -0.47318
10 6D 0 -0.14593 -0.16131 0.02337 0.10739 0.23798
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.19263 -0.08441 -0.49593 0.16863 0.02252
13 6D+2 -0.25749 0.13526 -0.25124 0.02947 0.17144
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00722 -0.06137 -0.03200 0.00225 0.00079
16 2S -0.10642 -0.82233 -0.35372 -0.24212 0.03374
17 3S -0.65507 8.43219 1.44757 0.14110 0.85042
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.25129 -0.04573 -0.23541 -0.09786 0.02125
20 4PZ -0.08813 -0.04971 -0.31274 0.10702 -0.01186
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.68720 4.05872 1.40018 0.39352 0.48656
23 5PZ 0.92544 -2.25573 -2.46435 -0.64055 0.47318
24 6D 0 -0.14593 0.16131 -0.02337 0.10739 -0.23798
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.19263 -0.08441 -0.49593 -0.16863 0.02252
27 6D+2 -0.25749 -0.13526 0.25124 0.02947 -0.17144
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.02453 -0.10273 -0.04436 -0.00136 -0.00670
30 2S -0.14587 -1.43199 -0.02643 0.16724 -0.34802
31 3S 1.28911 12.40525 4.27527 -0.29061 0.70525
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.14930 0.05745 -0.16246 -0.22503 -0.09068
34 4PZ -0.04916 -0.05407 0.16443 -0.07693 -0.23181
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.10445 -4.40624 -0.95530 0.65098 -0.51664
37 5PZ 0.33127 5.54207 1.93311 -0.08607 1.16949
38 6D 0 0.19460 0.06450 0.03652 0.20665 0.10971
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.28136 -0.20227 -0.08739 0.01417 0.05084
41 6D+2 -0.13088 -0.06966 -0.08860 0.16303 -0.04400
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.02453 0.10273 0.04436 -0.00136 0.00670
44 2S -0.14587 1.43199 0.02643 0.16724 0.34802
45 3S 1.28911 -12.40525 -4.27527 -0.29061 -0.70525
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.14930 0.05745 -0.16246 0.22503 -0.09068
48 4PZ -0.04916 0.05407 -0.16443 -0.07693 0.23181
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.10445 -4.40624 -0.95530 -0.65098 -0.51664
51 5PZ 0.33127 -5.54207 -1.93311 -0.08607 -1.16949
52 6D 0 0.19460 -0.06450 -0.03652 0.20665 -0.10971
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.28136 -0.20227 -0.08739 -0.01417 0.05084
55 6D+2 -0.13088 0.06966 0.08860 0.16303 0.04400
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 O 1S -0.02069 0.00000 0.00000 -0.01916 0.00000
58 2S -0.04112 0.00000 0.00000 0.03800 0.00000
59 3S 0.40866 0.00000 0.00000 0.26111 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.33415 0.44248 0.00000 0.22148
62 4PZ 0.30865 0.00000 0.00000 -0.25171 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 1.71438 -2.22934 0.00000 0.09368
65 5PZ -0.75311 0.00000 0.00000 0.25446 0.00000
66 6D 0 0.06002 0.00000 0.00000 0.00872 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.02040 -0.07269 0.00000 -0.00135
69 6D+2 0.03271 0.00000 0.00000 0.00371 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.60784 -0.10451 -0.45208 0.09777 0.15720
72 2S -0.20179 -0.94301 -0.80407 0.23076 -0.06051
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY -0.15482 -0.12600 -0.12043 -0.16017 -0.21603
75 3PZ -0.02235 -0.06989 -0.03019 0.25161 0.53120
76 7 H 1S -0.60784 0.10451 0.45208 0.09777 -0.15720
77 2S -0.20179 0.94301 0.80407 0.23076 0.06051
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.15482 -0.12600 -0.12043 0.16017 -0.21603
80 3PZ -0.02235 0.06989 0.03019 0.25161 -0.53120
81 8 H 1S -0.50347 0.32219 0.06534 -0.11988 0.25459
82 2S 0.12515 1.51695 0.46599 -0.13403 0.32064
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.05810 0.13836 0.09638 -0.42442 -0.14785
85 3PZ 0.10619 -0.20498 -0.11081 -0.27821 -0.18169
86 9 H 1S -0.50347 -0.32219 -0.06534 -0.11988 -0.25459
87 2S 0.12515 -1.51695 -0.46599 -0.13403 -0.32064
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.05810 0.13836 0.09638 0.42442 -0.14785
90 3PZ 0.10619 0.20498 0.11081 -0.27821 0.18169
61 62 63 64 65
(A2)--V (A1)--V (B1)--V (A1)--V (B1)--V
Eigenvalues -- 1.74439 1.77296 1.83844 1.87276 1.95742
1 1 C 1S 0.00000 0.02757 0.00000 0.01631 0.00000
2 2S 0.00000 0.33464 0.00000 0.16478 0.00000
3 3S 0.00000 -0.68931 0.00000 0.48633 0.00000
4 4PX -0.05420 0.00000 -0.21194 0.00000 0.00190
5 4PY 0.00000 0.01505 0.00000 0.02006 0.00000
6 4PZ 0.00000 -0.17371 0.00000 -0.11515 0.00000
7 5PX -0.48243 0.00000 -0.31758 0.00000 0.04646
8 5PY 0.00000 -0.05803 0.00000 0.44576 0.00000
9 5PZ 0.00000 0.52964 0.00000 -0.93319 0.00000
10 6D 0 0.00000 -0.25036 0.00000 -0.27022 0.00000
11 6D+1 0.32248 0.00000 0.32715 0.00000 -0.51420
12 6D-1 0.00000 0.18274 0.00000 0.34752 0.00000
13 6D+2 0.00000 0.27313 0.00000 0.28838 0.00000
14 6D-2 -0.01183 0.00000 -0.25775 0.00000 0.02996
15 2 C 1S 0.00000 0.02757 0.00000 0.01631 0.00000
16 2S 0.00000 0.33464 0.00000 0.16478 0.00000
17 3S 0.00000 -0.68931 0.00000 0.48633 0.00000
18 4PX 0.05420 0.00000 -0.21194 0.00000 0.00190
19 4PY 0.00000 -0.01505 0.00000 -0.02006 0.00000
20 4PZ 0.00000 -0.17371 0.00000 -0.11515 0.00000
21 5PX 0.48243 0.00000 -0.31758 0.00000 0.04646
22 5PY 0.00000 0.05803 0.00000 -0.44576 0.00000
23 5PZ 0.00000 0.52964 0.00000 -0.93319 0.00000
24 6D 0 0.00000 -0.25036 0.00000 -0.27022 0.00000
25 6D+1 -0.32248 0.00000 0.32715 0.00000 -0.51420
26 6D-1 0.00000 -0.18274 0.00000 -0.34752 0.00000
27 6D+2 0.00000 0.27313 0.00000 0.28838 0.00000
28 6D-2 -0.01183 0.00000 0.25775 0.00000 -0.02996
29 3 C 1S 0.00000 0.02241 0.00000 0.01628 0.00000
30 2S 0.00000 0.60698 0.00000 0.09732 0.00000
31 3S 0.00000 0.49706 0.00000 -1.16525 0.00000
32 4PX 0.16141 0.00000 0.04007 0.00000 -0.28584
33 4PY 0.00000 -0.19795 0.00000 0.04637 0.00000
34 4PZ 0.00000 0.17379 0.00000 0.04019 0.00000
35 5PX 0.86542 0.00000 0.17875 0.00000 -0.18742
36 5PY 0.00000 0.80941 0.00000 -0.62924 0.00000
37 5PZ 0.00000 -0.39043 0.00000 -0.38649 0.00000
38 6D 0 0.00000 -0.10599 0.00000 -0.06676 0.00000
39 6D+1 0.18002 0.00000 0.48570 0.00000 0.00877
40 6D-1 0.00000 -0.19089 0.00000 -0.02809 0.00000
41 6D+2 0.00000 0.36749 0.00000 -0.02140 0.00000
42 6D-2 -0.36069 0.00000 0.14088 0.00000 -0.39633
43 4 C 1S 0.00000 0.02241 0.00000 0.01628 0.00000
44 2S 0.00000 0.60698 0.00000 0.09732 0.00000
45 3S 0.00000 0.49706 0.00000 -1.16525 0.00000
46 4PX -0.16141 0.00000 0.04007 0.00000 -0.28584
47 4PY 0.00000 0.19795 0.00000 -0.04637 0.00000
48 4PZ 0.00000 0.17379 0.00000 0.04019 0.00000
49 5PX -0.86542 0.00000 0.17875 0.00000 -0.18742
50 5PY 0.00000 -0.80941 0.00000 0.62924 0.00000
51 5PZ 0.00000 -0.39043 0.00000 -0.38649 0.00000
52 6D 0 0.00000 -0.10599 0.00000 -0.06676 0.00000
53 6D+1 -0.18002 0.00000 0.48570 0.00000 0.00877
54 6D-1 0.00000 0.19089 0.00000 0.02809 0.00000
55 6D+2 0.00000 0.36749 0.00000 -0.02140 0.00000
56 6D-2 -0.36069 0.00000 -0.14088 0.00000 0.39633
57 5 O 1S 0.00000 -0.01647 0.00000 -0.04357 0.00000
58 2S 0.00000 -0.18365 0.00000 -0.00988 0.00000
59 3S 0.00000 0.65580 0.00000 1.31138 0.00000
60 4PX 0.00000 0.00000 -0.15508 0.00000 0.03828
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 -0.08039 0.00000 -0.49796 0.00000
63 5PX 0.00000 0.00000 0.10063 0.00000 0.19171
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 -0.42437 0.00000 0.44135 0.00000
66 6D 0 0.00000 -0.03679 0.00000 0.10656 0.00000
67 6D+1 0.00000 0.00000 -0.05454 0.00000 0.04557
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.03691 0.00000 0.04129 0.00000
70 6D-2 0.03383 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.04475 0.00000 -0.11505 0.00000
72 2S 0.00000 0.00036 0.00000 0.05456 0.00000
73 3PX 0.31311 0.00000 0.56214 0.00000 0.18542
74 3PY 0.00000 0.16737 0.00000 -0.20660 0.00000
75 3PZ 0.00000 -0.34621 0.00000 0.37915 0.00000
76 7 H 1S 0.00000 0.04475 0.00000 -0.11505 0.00000
77 2S 0.00000 0.00036 0.00000 0.05456 0.00000
78 3PX -0.31311 0.00000 0.56214 0.00000 0.18542
79 3PY 0.00000 -0.16737 0.00000 0.20660 0.00000
80 3PZ 0.00000 -0.34621 0.00000 0.37915 0.00000
81 8 H 1S 0.00000 -0.29398 0.00000 0.14583 0.00000
82 2S 0.00000 -0.26316 0.00000 0.05439 0.00000
83 3PX -0.48264 0.00000 0.21086 0.00000 0.61338
84 3PY 0.00000 -0.11158 0.00000 0.22359 0.00000
85 3PZ 0.00000 -0.00560 0.00000 0.25024 0.00000
86 9 H 1S 0.00000 -0.29398 0.00000 0.14583 0.00000
87 2S 0.00000 -0.26316 0.00000 0.05439 0.00000
88 3PX 0.48264 0.00000 0.21086 0.00000 0.61338
89 3PY 0.00000 0.11158 0.00000 -0.22359 0.00000
90 3PZ 0.00000 -0.00560 0.00000 0.25024 0.00000
66 67 68 69 70
(B2)--V (B2)--V (A2)--V (A1)--V (A2)--V
Eigenvalues -- 1.98636 2.00366 2.04892 2.07033 2.13577
1 1 C 1S 0.03095 0.00581 0.00000 -0.01508 0.00000
2 2S 0.44604 -0.28529 0.00000 0.49714 0.00000
3 3S 0.07271 -0.79953 0.00000 1.51696 0.00000
4 4PX 0.00000 0.00000 -0.20581 0.00000 -0.10706
5 4PY -0.06536 -0.01764 0.00000 -0.05015 0.00000
6 4PZ -0.34519 0.10147 0.00000 -0.46285 0.00000
7 5PX 0.00000 0.00000 -0.12162 0.00000 -0.18464
8 5PY 1.73311 -0.33150 0.00000 -0.67180 0.00000
9 5PZ -0.27840 0.68646 0.00000 -0.77337 0.00000
10 6D 0 -0.11104 -0.22440 0.00000 0.35414 0.00000
11 6D+1 0.00000 0.00000 -0.08024 0.00000 0.49951
12 6D-1 0.30370 0.21639 0.00000 -0.25846 0.00000
13 6D+2 0.25375 -0.14560 0.00000 -0.07677 0.00000
14 6D-2 0.00000 0.00000 -0.44209 0.00000 0.12926
15 2 C 1S -0.03095 -0.00581 0.00000 -0.01508 0.00000
16 2S -0.44604 0.28529 0.00000 0.49714 0.00000
17 3S -0.07271 0.79953 0.00000 1.51696 0.00000
18 4PX 0.00000 0.00000 0.20581 0.00000 0.10706
19 4PY -0.06536 -0.01764 0.00000 0.05015 0.00000
20 4PZ 0.34519 -0.10147 0.00000 -0.46285 0.00000
21 5PX 0.00000 0.00000 0.12162 0.00000 0.18464
22 5PY 1.73311 -0.33150 0.00000 0.67180 0.00000
23 5PZ 0.27840 -0.68646 0.00000 -0.77337 0.00000
24 6D 0 0.11104 0.22440 0.00000 0.35414 0.00000
25 6D+1 0.00000 0.00000 0.08024 0.00000 -0.49951
26 6D-1 0.30370 0.21639 0.00000 0.25846 0.00000
27 6D+2 -0.25375 0.14560 0.00000 -0.07677 0.00000
28 6D-2 0.00000 0.00000 -0.44209 0.00000 0.12926
29 3 C 1S 0.01208 0.01333 0.00000 0.03416 0.00000
30 2S -0.07830 -0.26439 0.00000 -0.19370 0.00000
31 3S 1.08831 -0.67819 0.00000 -1.44009 0.00000
32 4PX 0.00000 0.00000 -0.13393 0.00000 0.00855
33 4PY 0.03959 0.45915 0.00000 -0.28087 0.00000
34 4PZ 0.02260 0.21962 0.00000 -0.32486 0.00000
35 5PX 0.00000 0.00000 -0.05031 0.00000 0.05241
36 5PY -1.43950 1.48618 0.00000 0.00577 0.00000
37 5PZ -1.31322 0.99350 0.00000 -0.95795 0.00000
38 6D 0 -0.10064 0.34330 0.00000 -0.43988 0.00000
39 6D+1 0.00000 0.00000 0.40688 0.00000 0.37643
40 6D-1 -0.21473 -0.14913 0.00000 -0.52651 0.00000
41 6D+2 0.13173 0.26869 0.00000 0.06871 0.00000
42 6D-2 0.00000 0.00000 0.07139 0.00000 0.87641
43 4 C 1S -0.01208 -0.01333 0.00000 0.03416 0.00000
44 2S 0.07830 0.26439 0.00000 -0.19370 0.00000
45 3S -1.08831 0.67819 0.00000 -1.44009 0.00000
46 4PX 0.00000 0.00000 0.13393 0.00000 -0.00855
47 4PY 0.03959 0.45915 0.00000 0.28087 0.00000
48 4PZ -0.02260 -0.21962 0.00000 -0.32486 0.00000
49 5PX 0.00000 0.00000 0.05031 0.00000 -0.05241
50 5PY -1.43950 1.48618 0.00000 -0.00577 0.00000
51 5PZ 1.31322 -0.99350 0.00000 -0.95795 0.00000
52 6D 0 0.10064 -0.34330 0.00000 -0.43988 0.00000
53 6D+1 0.00000 0.00000 -0.40688 0.00000 -0.37643
54 6D-1 -0.21473 -0.14913 0.00000 0.52651 0.00000
55 6D+2 -0.13173 -0.26869 0.00000 0.06871 0.00000
56 6D-2 0.00000 0.00000 0.07139 0.00000 0.87641
57 5 O 1S 0.00000 0.00000 0.00000 0.02188 0.00000
58 2S 0.00000 0.00000 0.00000 0.20543 0.00000
59 3S 0.00000 0.00000 0.00000 -0.97931 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.44337 0.31593 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 -0.01923 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.25413 -0.38399 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.42371 0.00000
66 6D 0 0.00000 0.00000 0.00000 -0.05816 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.02086 -0.00689 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 -0.08400 0.00000
70 6D-2 0.00000 0.00000 0.03373 0.00000 0.14551
71 6 H 1S -0.37475 -0.07535 0.00000 0.14808 0.00000
72 2S -0.43351 0.12421 0.00000 0.16733 0.00000
73 3PX 0.00000 0.00000 0.61283 0.00000 -0.12793
74 3PY -0.22583 -0.26041 0.00000 0.09227 0.00000
75 3PZ 0.16979 -0.16974 0.00000 0.28283 0.00000
76 7 H 1S 0.37475 0.07535 0.00000 0.14808 0.00000
77 2S 0.43351 -0.12421 0.00000 0.16733 0.00000
78 3PX 0.00000 0.00000 -0.61283 0.00000 0.12793
79 3PY -0.22583 -0.26041 0.00000 -0.09227 0.00000
80 3PZ -0.16979 0.16974 0.00000 0.28283 0.00000
81 8 H 1S -0.21586 -0.04978 0.00000 -0.12226 0.00000
82 2S -0.09965 0.06206 0.00000 -0.11760 0.00000
83 3PX 0.00000 0.00000 0.38958 0.00000 -0.21566
84 3PY 0.35023 -0.42843 0.00000 -0.21643 0.00000
85 3PZ 0.39230 -0.08462 0.00000 0.14783 0.00000
86 9 H 1S 0.21586 0.04978 0.00000 -0.12226 0.00000
87 2S 0.09965 -0.06206 0.00000 -0.11760 0.00000
88 3PX 0.00000 0.00000 -0.38958 0.00000 0.21566
89 3PY 0.35023 -0.42843 0.00000 0.21643 0.00000
90 3PZ -0.39230 0.08462 0.00000 0.14783 0.00000
71 72 73 74 75
(A1)--V (B2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 2.16414 2.18806 2.19149 2.22717 2.29777
1 1 C 1S 0.01191 0.07830 0.00000 0.04256 0.06126
2 2S -0.12632 0.76005 0.00000 0.32140 0.40998
3 3S -1.60401 -1.87047 0.00000 -1.99417 -4.15825
4 4PX 0.00000 0.00000 -0.01736 0.00000 0.00000
5 4PY 0.32526 0.01267 0.00000 0.10213 0.27198
6 4PZ 0.02852 0.12944 0.00000 0.47742 0.44027
7 5PX 0.00000 0.00000 0.06653 0.00000 0.00000
8 5PY 0.63230 0.74899 0.00000 0.23152 1.75492
9 5PZ 0.33015 1.35223 0.00000 1.28137 1.60755
10 6D 0 0.35950 -0.19764 0.00000 -0.58989 -0.41575
11 6D+1 0.00000 0.00000 0.58184 0.00000 0.00000
12 6D-1 0.11596 -0.10179 0.00000 -0.37413 -0.10890
13 6D+2 0.38617 0.50608 0.00000 0.21112 0.34290
14 6D-2 0.00000 0.00000 0.41142 0.00000 0.00000
15 2 C 1S 0.01191 -0.07830 0.00000 0.04256 -0.06126
16 2S -0.12632 -0.76005 0.00000 0.32140 -0.40998
17 3S -1.60401 1.87047 0.00000 -1.99417 4.15825
18 4PX 0.00000 0.00000 -0.01736 0.00000 0.00000
19 4PY -0.32526 0.01267 0.00000 -0.10213 0.27198
20 4PZ 0.02852 -0.12944 0.00000 0.47742 -0.44027
21 5PX 0.00000 0.00000 0.06653 0.00000 0.00000
22 5PY -0.63230 0.74899 0.00000 -0.23152 1.75492
23 5PZ 0.33015 -1.35223 0.00000 1.28137 -1.60755
24 6D 0 0.35950 0.19764 0.00000 -0.58989 0.41575
25 6D+1 0.00000 0.00000 0.58184 0.00000 0.00000
26 6D-1 -0.11596 -0.10179 0.00000 0.37413 -0.10890
27 6D+2 0.38617 -0.50608 0.00000 0.21112 -0.34290
28 6D-2 0.00000 0.00000 -0.41142 0.00000 0.00000
29 3 C 1S -0.04828 0.06836 0.00000 -0.04387 -0.08046
30 2S -0.64824 0.51596 0.00000 -0.21609 -0.36655
31 3S 1.27702 -1.91069 0.00000 2.26454 6.02178
32 4PX 0.00000 0.00000 0.05091 0.00000 0.00000
33 4PY -0.10521 0.50114 0.00000 0.22157 -0.37779
34 4PZ -0.05427 0.19968 0.00000 0.50516 0.58048
35 5PX 0.00000 0.00000 0.01694 0.00000 0.00000
36 5PY -0.21619 2.53057 0.00000 0.26129 -1.51629
37 5PZ 0.89561 0.32732 0.00000 1.07311 2.50069
38 6D 0 0.50587 0.20993 0.00000 0.31813 0.30296
39 6D+1 0.00000 0.00000 0.57432 0.00000 0.00000
40 6D-1 -0.08079 0.18597 0.00000 0.02108 0.00198
41 6D+2 -0.09853 0.66755 0.00000 -0.38430 -0.58939
42 6D-2 0.00000 0.00000 -0.11945 0.00000 0.00000
43 4 C 1S -0.04828 -0.06836 0.00000 -0.04387 0.08046
44 2S -0.64824 -0.51596 0.00000 -0.21609 0.36655
45 3S 1.27702 1.91069 0.00000 2.26454 -6.02178
46 4PX 0.00000 0.00000 0.05091 0.00000 0.00000
47 4PY 0.10521 0.50114 0.00000 -0.22157 -0.37779
48 4PZ -0.05427 -0.19968 0.00000 0.50516 -0.58048
49 5PX 0.00000 0.00000 0.01694 0.00000 0.00000
50 5PY 0.21619 2.53057 0.00000 -0.26129 -1.51629
51 5PZ 0.89561 -0.32732 0.00000 1.07311 -2.50069
52 6D 0 0.50587 -0.20993 0.00000 0.31813 -0.30296
53 6D+1 0.00000 0.00000 0.57432 0.00000 0.00000
54 6D-1 0.08079 0.18597 0.00000 -0.02108 0.00198
55 6D+2 -0.09853 -0.66755 0.00000 -0.38430 0.58939
56 6D-2 0.00000 0.00000 0.11945 0.00000 0.00000
57 5 O 1S -0.03157 0.00000 0.00000 0.00796 0.00000
58 2S -0.59857 0.00000 0.00000 0.64408 0.00000
59 3S 1.88610 0.00000 0.00000 -1.07770 0.00000
60 4PX 0.00000 0.00000 0.10459 0.00000 0.00000
61 4PY 0.00000 0.26542 0.00000 0.00000 0.11949
62 4PZ -0.30798 0.00000 0.00000 0.01429 0.00000
63 5PX 0.00000 0.00000 -0.19941 0.00000 0.00000
64 5PY 0.00000 -0.38924 0.00000 0.00000 0.34115
65 5PZ -0.43550 0.00000 0.00000 0.22256 0.00000
66 6D 0 -0.20930 0.00000 0.00000 0.06478 0.00000
67 6D+1 0.00000 0.00000 0.13894 0.00000 0.00000
68 6D-1 0.00000 -0.06244 0.00000 0.00000 -0.01429
69 6D+2 -0.02706 0.00000 0.00000 -0.03222 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.15115 0.06972 0.00000 0.12709 -0.05102
72 2S -0.21833 -0.54601 0.00000 -0.27898 -0.64147
73 3PX 0.00000 0.00000 -0.54261 0.00000 0.00000
74 3PY 0.22544 0.25751 0.00000 0.20496 0.25783
75 3PZ -0.22292 -0.06098 0.00000 0.14080 0.09596
76 7 H 1S 0.15115 -0.06972 0.00000 0.12709 0.05102
77 2S -0.21833 0.54601 0.00000 -0.27898 0.64147
78 3PX 0.00000 0.00000 -0.54261 0.00000 0.00000
79 3PY -0.22544 0.25751 0.00000 -0.20496 0.25783
80 3PZ -0.22292 0.06098 0.00000 0.14080 -0.09596
81 8 H 1S -0.07599 0.04977 0.00000 -0.19597 -0.01770
82 2S 0.33380 -0.47287 0.00000 0.25865 0.79142
83 3PX 0.00000 0.00000 0.40227 0.00000 0.00000
84 3PY 0.06417 -0.01408 0.00000 -0.29823 -0.27092
85 3PZ 0.32283 -0.21698 0.00000 -0.03518 0.26129
86 9 H 1S -0.07599 -0.04977 0.00000 -0.19597 0.01770
87 2S 0.33380 0.47287 0.00000 0.25865 -0.79142
88 3PX 0.00000 0.00000 0.40227 0.00000 0.00000
89 3PY -0.06417 -0.01408 0.00000 0.29823 -0.27092
90 3PZ 0.32283 0.21698 0.00000 -0.03518 -0.26129
76 77 78 79 80
(A1)--V (A2)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 2.37935 2.51070 2.54072 2.65864 2.67189
1 1 C 1S 0.02971 0.00000 -0.05176 0.02288 -0.02689
2 2S 0.28612 0.00000 -0.03325 -0.12587 0.11238
3 3S -2.07779 0.00000 2.36992 -3.30293 1.71884
4 4PX 0.00000 -0.09289 0.00000 0.00000 0.00000
5 4PY 0.35140 0.00000 0.04312 -0.32176 0.60377
6 4PZ -0.11447 0.00000 0.02460 0.29496 0.40042
7 5PX 0.00000 -0.05266 0.00000 0.00000 0.00000
8 5PY 1.45657 0.00000 -1.10315 1.17433 -0.14103
9 5PZ 0.53485 0.00000 0.03640 1.37033 -0.34434
10 6D 0 -0.14490 0.00000 0.89829 0.07431 -0.11842
11 6D+1 0.00000 0.43833 0.00000 0.00000 0.00000
12 6D-1 0.10703 0.00000 -0.00915 0.27092 0.00105
13 6D+2 0.09338 0.00000 -0.04257 0.37507 -0.39792
14 6D-2 0.00000 0.48436 0.00000 0.00000 0.00000
15 2 C 1S 0.02971 0.00000 0.05176 -0.02288 -0.02689
16 2S 0.28612 0.00000 0.03325 0.12587 0.11238
17 3S -2.07779 0.00000 -2.36992 3.30293 1.71884
18 4PX 0.00000 0.09289 0.00000 0.00000 0.00000
19 4PY -0.35140 0.00000 0.04312 -0.32176 -0.60377
20 4PZ -0.11447 0.00000 -0.02460 -0.29496 0.40042
21 5PX 0.00000 0.05266 0.00000 0.00000 0.00000
22 5PY -1.45657 0.00000 -1.10315 1.17433 0.14103
23 5PZ 0.53485 0.00000 -0.03640 -1.37033 -0.34434
24 6D 0 -0.14490 0.00000 -0.89829 -0.07431 -0.11842
25 6D+1 0.00000 -0.43833 0.00000 0.00000 0.00000
26 6D-1 -0.10703 0.00000 -0.00915 0.27092 -0.00105
27 6D+2 0.09338 0.00000 0.04257 -0.37507 -0.39792
28 6D-2 0.00000 0.48436 0.00000 0.00000 0.00000
29 3 C 1S -0.02290 0.00000 0.00737 -0.09850 0.03104
30 2S -0.21117 0.00000 -0.77203 -0.50275 0.79194
31 3S 1.36735 0.00000 -1.94508 6.15218 -0.89231
32 4PX 0.00000 0.15248 0.00000 0.00000 0.00000
33 4PY 0.30050 0.00000 -0.06537 -0.00338 -0.00176
34 4PZ 0.02304 0.00000 -0.17214 -0.30959 -0.17042
35 5PX 0.00000 0.09300 0.00000 0.00000 0.00000
36 5PY -0.44256 0.00000 0.69796 -1.59794 0.13300
37 5PZ 0.94100 0.00000 -0.46852 2.23449 -0.69760
38 6D 0 -0.20124 0.00000 0.20446 0.38676 0.38000
39 6D+1 0.00000 0.77949 0.00000 0.00000 0.00000
40 6D-1 -0.05319 0.00000 -0.24006 0.44759 -0.14201
41 6D+2 -0.21250 0.00000 0.47060 -0.51863 0.30311
42 6D-2 0.00000 -0.49441 0.00000 0.00000 0.00000
43 4 C 1S -0.02290 0.00000 -0.00737 0.09850 0.03104
44 2S -0.21117 0.00000 0.77203 0.50275 0.79194
45 3S 1.36735 0.00000 1.94508 -6.15218 -0.89231
46 4PX 0.00000 -0.15248 0.00000 0.00000 0.00000
47 4PY -0.30050 0.00000 -0.06537 -0.00338 0.00176
48 4PZ 0.02304 0.00000 0.17214 0.30959 -0.17042
49 5PX 0.00000 -0.09300 0.00000 0.00000 0.00000
50 5PY 0.44256 0.00000 0.69796 -1.59794 -0.13300
51 5PZ 0.94100 0.00000 0.46852 -2.23449 -0.69760
52 6D 0 -0.20124 0.00000 -0.20446 -0.38676 0.38000
53 6D+1 0.00000 -0.77949 0.00000 0.00000 0.00000
54 6D-1 0.05319 0.00000 -0.24006 0.44759 0.14201
55 6D+2 -0.21250 0.00000 -0.47060 0.51863 0.30311
56 6D-2 0.00000 -0.49441 0.00000 0.00000 0.00000
57 5 O 1S -0.02972 0.00000 0.00000 0.00000 0.01592
58 2S -1.71228 0.00000 0.00000 0.00000 0.07790
59 3S 3.82639 0.00000 0.00000 0.00000 -0.66564
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.14524 0.36108 0.00000
62 4PZ 0.11621 0.00000 0.00000 0.00000 0.08811
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -1.49269 -0.22260 0.00000
65 5PZ -1.07543 0.00000 0.00000 0.00000 0.20306
66 6D 0 -0.02279 0.00000 0.00000 0.00000 0.11239
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.03601 0.06732 0.00000
69 6D+2 0.23709 0.00000 0.00000 0.00000 -0.09175
70 6D-2 0.00000 -0.02250 0.00000 0.00000 0.00000
71 6 H 1S -0.24828 0.00000 -0.08286 0.19537 -0.69765
72 2S -0.45565 0.00000 0.02560 -0.24274 -0.26264
73 3PX 0.00000 -0.38189 0.00000 0.00000 0.00000
74 3PY 0.16133 0.00000 0.39423 -0.18622 0.65538
75 3PZ 0.24477 0.00000 -0.28460 -0.54119 0.53646
76 7 H 1S -0.24828 0.00000 0.08286 -0.19537 -0.69765
77 2S -0.45565 0.00000 -0.02560 0.24274 -0.26264
78 3PX 0.00000 0.38189 0.00000 0.00000 0.00000
79 3PY -0.16133 0.00000 0.39423 -0.18622 -0.65538
80 3PZ 0.24477 0.00000 0.28460 0.54119 0.53646
81 8 H 1S 0.00410 0.00000 0.12342 -0.19729 -0.36266
82 2S 0.24493 0.00000 0.02108 0.39451 -0.27705
83 3PX 0.00000 0.54581 0.00000 0.00000 0.00000
84 3PY -0.13283 0.00000 -0.08278 0.39313 0.52333
85 3PZ -0.31422 0.00000 0.44907 -0.22275 -0.14074
86 9 H 1S 0.00410 0.00000 -0.12342 0.19729 -0.36266
87 2S 0.24493 0.00000 -0.02108 -0.39451 -0.27705
88 3PX 0.00000 -0.54581 0.00000 0.00000 0.00000
89 3PY 0.13283 0.00000 -0.08278 0.39313 -0.52333
90 3PZ -0.31422 0.00000 -0.44907 0.22275 -0.14074
81 82 83 84 85
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 2.82680 2.94192 2.98538 3.00135 3.24217
1 1 C 1S 0.01729 -0.04852 0.02569 -0.02129 0.00000
2 2S 0.32929 -0.72327 -0.48729 0.32424 0.00000
3 3S -0.35901 0.54432 -0.97856 0.89616 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.08049
5 4PY 0.05657 0.39177 -0.55674 0.37848 0.00000
6 4PZ -0.20621 0.53162 -0.19040 0.00046 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.15003
8 5PY -0.04493 0.17564 -0.10764 0.19725 0.00000
9 5PZ 0.23476 -0.56882 -0.22731 0.10043 0.00000
10 6D 0 0.23723 -0.40045 -0.04702 0.29216 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.06362
12 6D-1 0.52668 -0.29897 -0.67373 0.91596 0.00000
13 6D+2 0.20834 -0.32864 0.49231 -0.24831 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.39568
15 2 C 1S 0.01729 0.04852 -0.02569 -0.02129 0.00000
16 2S 0.32929 0.72327 0.48729 0.32424 0.00000
17 3S -0.35901 -0.54432 0.97856 0.89616 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.08049
19 4PY -0.05657 0.39177 -0.55674 -0.37848 0.00000
20 4PZ -0.20621 -0.53162 0.19040 0.00046 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.15003
22 5PY 0.04493 0.17564 -0.10764 -0.19725 0.00000
23 5PZ 0.23476 0.56882 0.22731 0.10043 0.00000
24 6D 0 0.23723 0.40045 0.04702 0.29216 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.06362
26 6D-1 -0.52668 -0.29897 -0.67373 -0.91596 0.00000
27 6D+2 0.20834 0.32864 -0.49231 -0.24831 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.39568
29 3 C 1S -0.03863 -0.02224 0.02782 0.00114 0.00000
30 2S -0.16949 -0.15759 -0.11639 -0.63402 0.00000
31 3S 1.16307 0.88224 -0.79272 -0.58654 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.00093
33 4PY 0.48088 0.60896 -0.19635 -0.23239 0.00000
34 4PZ -0.77744 0.19440 0.55310 0.09550 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.04584
36 5PY 0.35256 -0.93916 -0.00658 -0.08114 0.00000
37 5PZ -0.12654 -0.27401 0.14814 -0.00229 0.00000
38 6D 0 -0.13400 1.08411 0.08944 -0.61517 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10755
40 6D-1 -0.44610 0.30127 0.54068 0.45489 0.00000
41 6D+2 -0.44224 0.41086 0.37758 0.02498 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.05541
43 4 C 1S -0.03863 0.02224 -0.02782 0.00114 0.00000
44 2S -0.16949 0.15759 0.11639 -0.63402 0.00000
45 3S 1.16307 -0.88224 0.79272 -0.58654 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 -0.00093
47 4PY -0.48088 0.60896 -0.19635 0.23239 0.00000
48 4PZ -0.77744 -0.19440 -0.55310 0.09550 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.04584
50 5PY -0.35256 -0.93916 -0.00658 0.08114 0.00000
51 5PZ -0.12654 0.27401 -0.14814 -0.00229 0.00000
52 6D 0 -0.13400 -1.08411 -0.08944 -0.61517 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10755
54 6D-1 0.44610 0.30127 0.54068 -0.45489 0.00000
55 6D+2 -0.44224 -0.41086 -0.37758 0.02498 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.05541
57 5 O 1S -0.02024 0.00000 0.00000 -0.01404 0.00000
58 2S 0.49875 0.00000 0.00000 0.25390 0.00000
59 3S -0.12462 0.00000 0.00000 0.02827 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.07682
61 4PY 0.00000 -0.29630 -0.22212 0.00000 0.00000
62 4PZ -0.27546 0.00000 0.00000 -0.06505 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.43124
64 5PY 0.00000 0.57982 0.34241 0.00000 0.00000
65 5PZ -0.01799 0.00000 0.00000 -0.30927 0.00000
66 6D 0 -0.01977 0.00000 0.00000 0.41640 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 1.02608
68 6D-1 0.00000 -0.01950 -0.09618 0.00000 0.00000
69 6D+2 -0.15975 0.00000 0.00000 -0.10468 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.13242 -0.19700 1.05008 -0.88055 0.00000
72 2S 0.00627 -0.03686 0.34146 -0.28933 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 0.12165
74 3PY 0.24798 0.02500 -0.83795 0.73861 0.00000
75 3PZ -0.21714 0.39102 -0.32145 0.00286 0.00000
76 7 H 1S -0.13242 0.19700 -1.05008 -0.88055 0.00000
77 2S 0.00627 0.03686 -0.34146 -0.28933 0.00000
78 3PX 0.00000 0.00000 0.00000 0.00000 0.12165
79 3PY -0.24798 0.02500 -0.83795 -0.73861 0.00000
80 3PZ -0.21714 -0.39102 0.32145 0.00286 0.00000
81 8 H 1S -0.88045 -0.17553 0.73756 0.74182 0.00000
82 2S -0.43068 0.00546 0.24173 0.15006 0.00000
83 3PX 0.00000 0.00000 0.00000 0.00000 -0.05675
84 3PY 0.29933 0.62417 -0.23628 -0.53682 0.00000
85 3PZ -0.80377 0.23644 0.61978 0.37093 0.00000
86 9 H 1S -0.88045 0.17553 -0.73756 0.74182 0.00000
87 2S -0.43068 -0.00546 -0.24173 0.15006 0.00000
88 3PX 0.00000 0.00000 0.00000 0.00000 -0.05675
89 3PY -0.29933 0.62417 -0.23628 0.53682 0.00000
90 3PZ -0.80377 -0.23644 -0.61978 0.37093 0.00000
86 87 88 89 90
(A2)--V (A1)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 3.28577 3.48382 3.69593 3.77000 3.83420
1 1 C 1S 0.00000 0.03559 0.04953 0.03221 -0.00688
2 2S 0.00000 -0.48384 -0.07208 -0.17633 -0.15238
3 3S 0.00000 -1.48340 -2.39364 -1.27811 -0.60727
4 4PX -0.04380 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.21093 -0.19892 0.39564 -0.23307
6 4PZ 0.00000 -0.33484 -0.22145 -0.26442 -0.02542
7 5PX -0.05875 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.35645 0.43068 0.88294 -0.10968
9 5PZ 0.00000 0.18197 0.70793 -0.19839 0.25190
10 6D 0 0.00000 -0.04419 0.35156 0.05639 0.52144
11 6D+1 -0.30623 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.09658 -0.98114 0.60040 -0.63468
13 6D+2 0.00000 0.45697 0.69769 0.19170 0.42755
14 6D-2 0.23892 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.03559 -0.04953 -0.03221 -0.00688
16 2S 0.00000 -0.48384 0.07208 0.17633 -0.15238
17 3S 0.00000 -1.48340 2.39364 1.27811 -0.60727
18 4PX 0.04380 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.21093 -0.19892 0.39564 0.23307
20 4PZ 0.00000 -0.33484 0.22145 0.26442 -0.02542
21 5PX 0.05875 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.35645 0.43068 0.88294 0.10968
23 5PZ 0.00000 0.18197 -0.70793 0.19839 0.25190
24 6D 0 0.00000 -0.04419 -0.35156 -0.05639 0.52144
25 6D+1 0.30623 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.09658 -0.98114 0.60040 0.63468
27 6D+2 0.00000 0.45697 -0.69769 -0.19170 0.42755
28 6D-2 0.23892 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 -0.00969 -0.05829 -0.02827 -0.02156
30 2S 0.00000 0.05909 0.22209 -0.22661 -0.00637
31 3S 0.00000 0.78140 3.61653 1.56376 0.67910
32 4PX -0.01853 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.03716 0.24395 -0.06955 -0.05068
34 4PZ 0.00000 0.08243 -0.23520 -0.14683 -0.21457
35 5PX -0.00242 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.07216 -0.33779 -0.82854 0.09629
37 5PZ 0.00000 0.28473 0.83160 0.52462 0.11300
38 6D 0 0.00000 0.12423 0.71156 -0.11583 0.32762
39 6D+1 -0.06838 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.07353 -1.67559 0.11690 -0.41304
41 6D+2 0.00000 -0.03761 -0.30339 -0.17645 -0.01470
42 6D-2 -0.17405 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.00969 0.05829 0.02827 -0.02156
44 2S 0.00000 0.05909 -0.22209 0.22661 -0.00637
45 3S 0.00000 0.78140 -3.61653 -1.56376 0.67910
46 4PX 0.01853 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 -0.03716 0.24395 -0.06955 0.05068
48 4PZ 0.00000 0.08243 0.23520 0.14683 -0.21457
49 5PX 0.00242 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 -0.07216 -0.33779 -0.82854 -0.09629
51 5PZ 0.00000 0.28473 -0.83160 -0.52462 0.11300
52 6D 0 0.00000 0.12423 -0.71156 0.11583 0.32762
53 6D+1 0.06838 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.07353 -1.67559 0.11690 0.41304
55 6D+2 0.00000 -0.03761 0.30339 0.17645 -0.01470
56 6D-2 -0.17405 0.00000 0.00000 0.00000 0.00000
57 5 O 1S 0.00000 -0.05242 0.00000 0.00000 0.01131
58 2S 0.00000 -0.99000 0.00000 0.00000 0.02287
59 3S 0.00000 2.47658 0.00000 0.00000 -0.37142
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.13939 0.07322 0.00000
62 4PZ 0.00000 0.03596 0.00000 0.00000 0.04888
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.17635 1.40450 0.00000
65 5PZ 0.00000 -1.00362 0.00000 0.00000 -0.24195
66 6D 0 0.00000 0.46409 0.00000 0.00000 0.87034
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.06650 -1.19913 0.00000
69 6D+2 0.00000 -0.87560 0.00000 0.00000 0.60883
70 6D-2 1.04529 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.45319 1.03741 -0.20313 0.67101
72 2S 0.00000 0.08133 -0.00941 -0.16032 0.06110
73 3PX -0.00064 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 -0.33535 -0.59072 0.15263 -0.27880
75 3PZ 0.00000 -0.15130 -0.29454 -0.05414 -0.32889
76 7 H 1S 0.00000 0.45319 -1.03741 0.20313 0.67101
77 2S 0.00000 0.08133 0.00941 0.16032 0.06110
78 3PX 0.00064 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.33535 -0.59072 0.15263 0.27880
80 3PZ 0.00000 -0.15130 0.29454 0.05414 -0.32889
81 8 H 1S 0.00000 -0.14300 -1.56415 0.07095 -0.44107
82 2S 0.00000 -0.00581 -0.03827 0.17540 -0.05256
83 3PX 0.03692 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.04254 0.56589 -0.01100 0.24463
85 3PZ 0.00000 -0.06687 -0.77571 -0.03643 -0.14286
86 9 H 1S 0.00000 -0.14300 1.56415 -0.07095 -0.44107
87 2S 0.00000 -0.00581 0.03827 -0.17540 -0.05256
88 3PX -0.03692 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.04254 0.56589 -0.01100 -0.24463
90 3PZ 0.00000 -0.06687 0.77571 0.03643 -0.14286
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06144
2 2S -0.11281 0.30560
3 3S -0.11964 0.22115 0.18449
4 4PX 0.00000 0.00000 0.00000 0.34853
5 4PY -0.01106 0.01342 0.05268 0.00000 0.34636
6 4PZ 0.01623 -0.03646 -0.02719 0.00000 0.05797
7 5PX 0.00000 0.00000 0.00000 0.25622 0.00000
8 5PY 0.00004 -0.00264 0.00062 0.00000 0.10445
9 5PZ 0.02153 -0.04079 -0.03609 0.00000 0.02489
10 6D 0 -0.00302 0.00694 0.00555 0.00000 -0.00261
11 6D+1 0.00000 0.00000 0.00000 -0.01494 0.00000
12 6D-1 0.00101 0.00016 0.00414 0.00000 0.03402
13 6D+2 0.00286 -0.00905 -0.00337 0.00000 0.00960
14 6D-2 0.00000 0.00000 0.00000 -0.01551 0.00000
15 2 C 1S -0.00440 0.00719 0.02952 0.00000 -0.01346
16 2S 0.00719 -0.01314 -0.04577 0.00000 0.03404
17 3S 0.02952 -0.04577 -0.05240 0.00000 0.04767
18 4PX 0.00000 0.00000 0.00000 -0.14442 0.00000
19 4PY 0.01346 -0.03404 -0.04767 0.00000 0.05446
20 4PZ -0.00290 0.00945 0.02021 0.00000 0.00942
21 5PX 0.00000 0.00000 0.00000 -0.15095 0.00000
22 5PY 0.02500 -0.04515 -0.03463 0.00000 0.04264
23 5PZ -0.01751 0.02773 0.02793 0.00000 0.00343
24 6D 0 0.00244 -0.00556 -0.00207 0.00000 0.01592
25 6D+1 0.00000 0.00000 0.00000 0.00489 0.00000
26 6D-1 0.00195 -0.00439 -0.00246 0.00000 0.01160
27 6D+2 0.00050 -0.00196 0.00252 0.00000 0.01022
28 6D-2 0.00000 0.00000 0.00000 0.00379 0.00000
29 3 C 1S 0.01820 -0.03856 -0.00291 0.00000 0.01840
30 2S -0.03748 0.07288 0.01713 0.00000 -0.04345
31 3S 0.00488 -0.00414 -0.03876 0.00000 -0.03255
32 4PX 0.00000 0.00000 0.00000 0.27443 0.00000
33 4PY -0.02783 0.05592 0.05195 0.00000 -0.00080
34 4PZ -0.07668 0.16667 0.13286 0.00000 -0.07496
35 5PX 0.00000 0.00000 0.00000 0.21204 0.00000
36 5PY -0.00439 0.01235 0.01544 0.00000 0.00394
37 5PZ -0.01353 0.03627 0.02507 0.00000 -0.02578
38 6D 0 -0.00778 0.01499 0.01015 0.00000 -0.01210
39 6D+1 0.00000 0.00000 0.00000 0.02576 0.00000
40 6D-1 -0.00517 0.01300 0.01351 0.00000 0.00869
41 6D+2 -0.00177 0.00489 0.00506 0.00000 -0.00602
42 6D-2 0.00000 0.00000 0.00000 0.00886 0.00000
43 4 C 1S -0.00427 0.00900 0.01090 0.00000 -0.00930
44 2S 0.01012 -0.02083 -0.02405 0.00000 0.02045
45 3S -0.01137 0.01067 0.01739 0.00000 0.03862
46 4PX 0.00000 0.00000 0.00000 -0.04364 0.00000
47 4PY 0.00928 -0.02096 -0.04794 0.00000 0.00302
48 4PZ 0.00799 -0.01937 -0.06004 0.00000 0.02214
49 5PX 0.00000 0.00000 0.00000 -0.06577 0.00000
50 5PY 0.00510 -0.01033 -0.01733 0.00000 0.01142
51 5PZ -0.00694 0.00474 -0.00839 0.00000 0.00662
52 6D 0 0.00112 -0.00274 -0.00238 0.00000 0.00460
53 6D+1 0.00000 0.00000 0.00000 -0.00939 0.00000
54 6D-1 -0.00272 0.00655 0.00818 0.00000 0.00049
55 6D+2 0.00121 -0.00262 -0.00058 0.00000 0.00485
56 6D-2 0.00000 0.00000 0.00000 0.01896 0.00000
57 5 O 1S 0.00750 -0.00890 0.01797 0.00000 0.03373
58 2S -0.01067 0.01213 -0.03130 0.00000 -0.06997
59 3S -0.00810 -0.00756 -0.04460 0.00000 -0.06806
60 4PX 0.00000 0.00000 0.00000 0.11746 0.00000
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87 2S -0.02914 0.00154 0.00000 0.00750 0.00052
88 3PX 0.00000 0.00000 0.00090 0.00000 0.00000
89 3PY -0.00402 -0.00026 0.00000 0.00066 -0.00058
90 3PZ -0.00225 0.00089 0.00000 0.00038 0.00011
56 57 58 59 60
56 6D-2 0.00135
57 5 O 1S 0.00000 2.08613
58 2S 0.00000 -0.17545 0.44452
59 3S 0.00000 -0.24046 0.48722 0.54281
60 4PX -0.00783 0.00000 0.00000 0.00000 0.71602
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 -0.04073 0.09873 0.16873 0.00000
63 5PX -0.00729 0.00000 0.00000 0.00000 0.52592
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 -0.03035 0.08565 0.13564 0.00000
66 6D 0 0.00000 0.00091 -0.00253 -0.00450 0.00000
67 6D+1 0.00005 0.00000 0.00000 0.00000 -0.02520
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00282 -0.00526 -0.00445 0.00000
70 6D-2 0.00070 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.01324 -0.03329 -0.05024 0.00000
72 2S 0.00000 0.00550 -0.01073 -0.01393 0.00000
73 3PX 0.00077 0.00000 0.00000 0.00000 0.00411
74 3PY 0.00000 0.00172 -0.00223 -0.00098 0.00000
75 3PZ 0.00000 -0.00071 0.00128 0.00111 0.00000
76 7 H 1S 0.00000 0.01324 -0.03329 -0.05024 0.00000
77 2S 0.00000 0.00550 -0.01073 -0.01393 0.00000
78 3PX -0.00032 0.00000 0.00000 0.00000 0.00411
79 3PY 0.00000 -0.00172 0.00223 0.00098 0.00000
80 3PZ 0.00000 -0.00071 0.00128 0.00111 0.00000
81 8 H 1S 0.00000 -0.00556 0.01236 0.02233 0.00000
82 2S 0.00000 -0.00311 0.00507 0.00613 0.00000
83 3PX 0.00079 0.00000 0.00000 0.00000 -0.00467
84 3PY 0.00000 -0.00033 0.00063 0.00016 0.00000
85 3PZ 0.00000 -0.00043 0.00094 0.00183 0.00000
86 9 H 1S 0.00000 -0.00556 0.01236 0.02233 0.00000
87 2S 0.00000 -0.00311 0.00507 0.00613 0.00000
88 3PX 0.00010 0.00000 0.00000 0.00000 -0.00467
89 3PY 0.00000 0.00033 -0.00063 -0.00016 0.00000
90 3PZ 0.00000 -0.00043 0.00094 0.00183 0.00000
61 62 63 64 65
61 4PY 0.51088
62 4PZ 0.00000 0.69070
63 5PX 0.00000 0.00000 0.39116
64 5PY 0.27670 0.00000 0.00000 0.15039
65 5PZ 0.00000 0.48131 0.00000 0.00000 0.33799
66 6D 0 0.00000 -0.02163 0.00000 0.00000 -0.01439
67 6D+1 0.00000 0.00000 -0.01779 0.00000 0.00000
68 6D-1 -0.02960 0.00000 0.00000 -0.01572 0.00000
69 6D+2 0.00000 0.00851 0.00000 0.00000 0.00602
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.04839 -0.00563 0.00000 -0.02850 -0.01614
72 2S -0.02351 0.01216 0.00000 -0.01330 0.00434
73 3PX 0.00000 0.00000 0.00216 0.00000 0.00000
74 3PY -0.00540 0.00373 0.00000 -0.00269 0.00327
75 3PZ 0.00377 -0.01004 0.00000 0.00231 -0.00672
76 7 H 1S 0.04839 -0.00563 0.00000 0.02850 -0.01614
77 2S 0.02351 0.01216 0.00000 0.01330 0.00434
78 3PX 0.00000 0.00000 0.00216 0.00000 0.00000
79 3PY -0.00540 -0.00373 0.00000 -0.00269 -0.00327
80 3PZ -0.00377 -0.01004 0.00000 -0.00231 -0.00672
81 8 H 1S 0.01803 -0.04601 0.00000 0.01484 -0.03559
82 2S 0.01908 -0.03870 0.00000 0.01293 -0.02791
83 3PX 0.00000 0.00000 -0.00467 0.00000 0.00000
84 3PY 0.00235 0.00123 0.00000 0.00101 0.00127
85 3PZ -0.00077 -0.00097 0.00000 -0.00039 -0.00066
86 9 H 1S -0.01803 -0.04601 0.00000 -0.01484 -0.03559
87 2S -0.01908 -0.03870 0.00000 -0.01293 -0.02791
88 3PX 0.00000 0.00000 -0.00467 0.00000 0.00000
89 3PY 0.00235 -0.00123 0.00000 0.00101 -0.00127
90 3PZ 0.00077 -0.00097 0.00000 0.00039 -0.00066
66 67 68 69 70
66 6D 0 0.00092
67 6D+1 0.00000 0.00099
68 6D-1 0.00000 0.00000 0.00192
69 6D+2 -0.00012 0.00000 0.00000 0.00039
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00063
71 6 H 1S -0.00491 0.00000 0.00301 -0.00526 0.00000
72 2S -0.00194 0.00000 0.00157 -0.00118 0.00000
73 3PX 0.00000 -0.00027 0.00000 0.00000 0.00049
74 3PY 0.00025 0.00000 0.00035 0.00052 0.00000
75 3PZ 0.00044 0.00000 -0.00010 0.00005 0.00000
76 7 H 1S -0.00491 0.00000 -0.00301 -0.00526 0.00000
77 2S -0.00194 0.00000 -0.00157 -0.00118 0.00000
78 3PX 0.00000 -0.00027 0.00000 0.00000 -0.00049
79 3PY -0.00025 0.00000 0.00035 -0.00052 0.00000
80 3PZ 0.00044 0.00000 0.00010 0.00005 0.00000
81 8 H 1S 0.00054 0.00000 0.00131 0.00025 0.00000
82 2S 0.00096 0.00000 0.00027 -0.00013 0.00000
83 3PX 0.00000 -0.00002 0.00000 0.00000 0.00031
84 3PY 0.00008 0.00000 -0.00026 0.00004 0.00000
85 3PZ 0.00005 0.00000 -0.00002 0.00007 0.00000
86 9 H 1S 0.00054 0.00000 -0.00131 0.00025 0.00000
87 2S 0.00096 0.00000 -0.00027 -0.00013 0.00000
88 3PX 0.00000 -0.00002 0.00000 0.00000 -0.00031
89 3PY -0.00008 0.00000 -0.00026 -0.00004 0.00000
90 3PZ 0.00005 0.00000 0.00002 0.00007 0.00000
71 72 73 74 75
71 6 H 1S 0.37936
72 2S 0.11142 0.03505
73 3PX 0.00000 0.00000 0.00055
74 3PY -0.02771 -0.00754 0.00000 0.00233
75 3PZ -0.01407 -0.00395 0.00000 0.00101 0.00085
76 7 H 1S -0.01083 -0.01747 0.00000 -0.00127 -0.00058
77 2S -0.01747 -0.00810 0.00000 0.00082 0.00037
78 3PX 0.00000 0.00000 -0.00020 0.00000 0.00000
79 3PY 0.00127 -0.00082 0.00000 -0.00020 -0.00010
80 3PZ -0.00058 0.00037 0.00000 0.00010 0.00020
81 8 H 1S -0.01064 -0.01103 0.00000 -0.00151 0.00158
82 2S -0.00727 -0.00481 0.00000 -0.00048 0.00148
83 3PX 0.00000 0.00000 0.00043 0.00000 0.00000
84 3PY -0.00192 -0.00048 0.00000 0.00011 -0.00002
85 3PZ -0.00217 -0.00151 0.00000 -0.00004 -0.00008
86 9 H 1S -0.01189 -0.00707 0.00000 -0.00014 -0.00020
87 2S -0.00623 -0.00346 0.00000 0.00001 -0.00001
88 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000
89 3PY -0.00005 -0.00003 0.00000 -0.00001 0.00002
90 3PZ -0.00056 -0.00044 0.00000 -0.00003 0.00003
76 77 78 79 80
76 7 H 1S 0.37936
77 2S 0.11142 0.03505
78 3PX 0.00000 0.00000 0.00055
79 3PY 0.02771 0.00754 0.00000 0.00233
80 3PZ -0.01407 -0.00395 0.00000 -0.00101 0.00085
81 8 H 1S -0.01189 -0.00707 0.00000 0.00014 -0.00020
82 2S -0.00623 -0.00346 0.00000 -0.00001 -0.00001
83 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000
84 3PY 0.00005 0.00003 0.00000 -0.00001 -0.00002
85 3PZ -0.00056 -0.00044 0.00000 0.00003 0.00003
86 9 H 1S -0.01064 -0.01103 0.00000 0.00151 0.00158
87 2S -0.00727 -0.00481 0.00000 0.00048 0.00148
88 3PX 0.00000 0.00000 0.00043 0.00000 0.00000
89 3PY 0.00192 0.00048 0.00000 0.00011 0.00002
90 3PZ -0.00217 -0.00151 0.00000 0.00004 -0.00008
81 82 83 84 85
81 8 H 1S 0.37906
82 2S 0.12861 0.04765
83 3PX 0.00000 0.00000 0.00050
84 3PY -0.01889 -0.00592 0.00000 0.00120
85 3PZ 0.02411 0.00733 0.00000 -0.00118 0.00185
86 9 H 1S -0.01501 -0.01620 0.00000 0.00190 0.00238
87 2S -0.01620 -0.00923 0.00000 0.00156 0.00055
88 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
89 3PY -0.00190 -0.00156 0.00000 -0.00005 0.00001
90 3PZ 0.00238 0.00055 0.00000 -0.00001 0.00022
86 87 88 89 90
86 9 H 1S 0.37906
87 2S 0.12861 0.04765
88 3PX 0.00000 0.00000 0.00050
89 3PY 0.01889 0.00592 0.00000 0.00120
90 3PZ 0.02411 0.00733 0.00000 0.00118 0.00185
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06144
2 2S -0.02326 0.30560
3 3S -0.02149 0.17701 0.18449
4 4PX 0.00000 0.00000 0.00000 0.34853
5 4PY 0.00000 0.00000 0.00000 0.00000 0.34636
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.13599 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05544
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00039 0.00000 0.00001
16 2S 0.00000 -0.00019 -0.00470 0.00000 -0.00092
17 3S 0.00039 -0.00470 -0.01346 0.00000 -0.00508
18 4PX 0.00000 0.00000 0.00000 -0.00083 0.00000
19 4PY 0.00001 -0.00092 -0.00508 0.00000 -0.00265
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.01022 0.00000
22 5PY 0.00111 -0.01211 -0.01517 0.00000 -0.00897
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00016 0.00010 0.00000 0.00077
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00010 -0.00022 0.00000 0.00086
28 6D-2 0.00000 0.00000 0.00000 0.00009 0.00000
29 3 C 1S 0.00000 -0.00077 -0.00019 0.00000 -0.00021
30 2S -0.00075 0.01489 0.00622 0.00000 0.00336
31 3S 0.00032 -0.00150 -0.02294 0.00000 0.00222
32 4PX 0.00000 0.00000 0.00000 0.03130 0.00000
33 4PY -0.00033 0.00433 0.00354 0.00000 -0.00006
34 4PZ -0.00311 0.04477 0.03144 0.00000 0.00892
35 5PX 0.00000 0.00000 0.00000 0.05076 0.00000
36 5PY -0.00016 0.00191 0.00262 0.00000 0.00083
37 5PZ -0.00166 0.01950 0.01479 0.00000 0.00261
38 6D 0 -0.00073 0.00451 0.00128 0.00000 0.00233
39 6D+1 0.00000 0.00000 0.00000 0.00674 0.00000
40 6D-1 -0.00025 0.00204 0.00089 0.00000 0.00160
41 6D+2 0.00001 -0.00011 -0.00005 0.00000 0.00039
42 6D-2 0.00000 0.00000 0.00000 0.00067 0.00000
43 4 C 1S 0.00000 0.00000 0.00013 0.00000 0.00000
44 2S 0.00000 -0.00024 -0.00227 0.00000 -0.00038
45 3S -0.00013 0.00101 0.00422 0.00000 -0.00311
46 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000
47 4PY 0.00000 -0.00039 -0.00387 0.00000 -0.00008
48 4PZ 0.00000 -0.00026 -0.00349 0.00000 -0.00049
49 5PX 0.00000 0.00000 0.00000 -0.00409 0.00000
50 5PY 0.00017 -0.00211 -0.00594 0.00000 -0.00129
51 5PZ -0.00017 0.00070 -0.00208 0.00000 -0.00083
52 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00005
53 6D+1 0.00000 0.00000 0.00000 -0.00010 0.00000
54 6D-1 0.00000 0.00027 0.00065 0.00000 -0.00003
55 6D+2 0.00000 0.00007 0.00003 0.00000 0.00017
56 6D-2 0.00000 0.00000 0.00000 0.00029 0.00000
57 5 O 1S 0.00000 -0.00010 0.00074 0.00000 -0.00068
58 2S -0.00003 0.00132 -0.00743 0.00000 0.01035
59 3S -0.00034 -0.00211 -0.02071 0.00000 0.01617
60 4PX 0.00000 0.00000 0.00000 0.00611 0.00000
61 4PY -0.00029 0.01232 0.00740 0.00000 0.02481
62 4PZ -0.00017 0.00781 0.00215 0.00000 0.02059
63 5PX 0.00000 0.00000 0.00000 0.01444 0.00000
64 5PY -0.00260 0.02127 0.01239 0.00000 0.01525
65 5PZ -0.00211 0.01848 0.00597 0.00000 0.02639
66 6D 0 0.00000 0.00002 0.00000 0.00000 0.00051
67 6D+1 0.00000 0.00000 0.00000 0.00043 0.00000
68 6D-1 -0.00006 0.00129 0.00035 0.00000 0.00200
69 6D+2 -0.00002 0.00036 0.00006 0.00000 -0.00001
70 6D-2 0.00000 0.00000 0.00000 0.00101 0.00000
71 6 H 1S -0.00486 0.05994 0.07181 0.00000 0.10281
72 2S -0.00140 0.01610 0.02610 0.00000 0.01728
73 3PX 0.00000 0.00000 0.00000 0.00321 0.00000
74 3PY -0.00098 0.00666 0.00320 0.00000 0.00440
75 3PZ -0.00024 0.00180 0.00099 0.00000 0.00344
76 7 H 1S 0.00000 0.00000 0.00014 0.00000 0.00001
77 2S 0.00001 -0.00010 -0.00030 0.00000 0.00049
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S 0.00001 -0.00067 -0.00595 0.00000 0.00004
82 2S 0.00021 -0.00327 -0.00890 0.00000 -0.00008
83 3PX 0.00000 0.00000 0.00000 0.00004 0.00000
84 3PY 0.00000 -0.00001 -0.00005 0.00000 -0.00001
85 3PZ 0.00000 0.00004 0.00002 0.00000 0.00000
86 9 H 1S 0.00000 0.00000 0.00045 0.00000 0.00000
87 2S -0.00001 0.00029 0.00199 0.00000 0.00016
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00002 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.39340
7 5PX 0.00000 0.19531
8 5PY 0.00000 0.00000 0.04234
9 5PZ 0.05130 0.00000 0.00000 0.03287
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00273
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00111 0.00000 0.00000
16 2S 0.00000 0.00000 -0.01211 0.00000 0.00016
17 3S 0.00000 0.00000 -0.01517 0.00000 0.00010
18 4PX 0.00000 -0.01022 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00897 0.00000 0.00077
20 4PZ -0.00011 0.00000 0.00000 -0.00057 0.00000
21 5PX 0.00000 -0.03873 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00746 0.00000 0.00022
23 5PZ -0.00057 0.00000 0.00000 -0.00174 0.00000
24 6D 0 0.00000 0.00000 0.00022 0.00000 0.00005
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00020 0.00000 0.00000 -0.00038 0.00000
27 6D+2 0.00000 0.00000 -0.00007 0.00000 0.00010
28 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
29 3 C 1S -0.00295 0.00000 0.00001 -0.00111 -0.00072
30 2S 0.03867 0.00000 0.00105 0.01268 0.00444
31 3S 0.02517 0.00000 0.00050 0.00260 0.00164
32 4PX 0.00000 0.04574 0.00000 0.00000 0.00000
33 4PY 0.01392 0.00000 -0.00460 0.00504 0.00208
34 4PZ 0.08250 0.00000 0.00461 0.00993 0.00224
35 5PX 0.00000 0.09269 0.00000 0.00000 0.00000
36 5PY 0.00573 0.00000 -0.00500 0.00346 0.00039
37 5PZ 0.01152 0.00000 0.00213 -0.00129 -0.00033
38 6D 0 0.00326 0.00000 0.00049 -0.00050 -0.00003
39 6D+1 0.00000 0.00417 0.00000 0.00000 0.00000
40 6D-1 0.00279 0.00000 0.00030 0.00016 0.00002
41 6D+2 -0.00015 0.00000 0.00022 -0.00004 -0.00002
42 6D-2 0.00000 0.00057 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00032 0.00019 0.00000
44 2S -0.00028 0.00000 -0.00416 -0.00236 0.00000
45 3S -0.00106 0.00000 -0.00423 -0.00108 0.00000
46 4PX 0.00000 -0.00445 0.00000 0.00000 0.00000
47 4PY -0.00108 0.00000 -0.00265 -0.00499 -0.00003
48 4PZ 0.00005 0.00000 -0.00222 -0.00072 -0.00003
49 5PX 0.00000 -0.02000 0.00000 0.00000 0.00000
50 5PY -0.00513 0.00000 -0.00305 -0.00659 -0.00019
51 5PZ -0.00011 0.00000 -0.00094 0.00014 -0.00009
52 6D 0 0.00000 0.00000 -0.00011 -0.00001 0.00003
53 6D+1 0.00000 -0.00061 0.00000 0.00000 0.00000
54 6D-1 0.00060 0.00000 0.00012 0.00024 0.00000
55 6D+2 0.00011 0.00000 0.00003 0.00000 0.00002
56 6D-2 0.00000 0.00115 0.00000 0.00000 0.00000
57 5 O 1S -0.00035 0.00000 -0.00015 -0.00037 0.00000
58 2S 0.00522 0.00000 0.00423 0.00369 0.00002
59 3S 0.00644 0.00000 0.00846 0.00542 0.00005
60 4PX 0.00000 0.00738 0.00000 0.00000 0.00000
61 4PY 0.02166 0.00000 0.00157 0.00186 0.00101
62 4PZ 0.00546 0.00000 -0.00034 -0.00021 0.00313
63 5PX 0.00000 0.01582 0.00000 0.00000 0.00000
64 5PY 0.02586 0.00000 -0.00379 0.00366 0.00095
65 5PZ -0.00238 0.00000 -0.00169 -0.00171 0.00459
66 6D 0 0.00010 0.00000 0.00005 0.00007 0.00012
67 6D+1 0.00000 0.00018 0.00000 0.00000 0.00000
68 6D-1 0.00039 0.00000 0.00005 0.00002 -0.00006
69 6D+2 0.00062 0.00000 0.00004 0.00004 -0.00006
70 6D-2 0.00000 0.00069 0.00000 0.00000 0.00000
71 6 H 1S 0.03141 0.00000 0.04698 0.00827 0.00047
72 2S 0.00540 0.00000 0.01402 0.00302 0.00004
73 3PX 0.00000 0.00300 0.00000 0.00000 0.00000
74 3PY 0.00386 0.00000 -0.00028 0.00025 -0.00003
75 3PZ 0.00021 0.00000 0.00038 0.00022 -0.00016
76 7 H 1S 0.00000 0.00000 0.00010 0.00012 0.00000
77 2S 0.00002 0.00000 0.00098 0.00018 -0.00002
78 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 -0.00007 0.00001 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S -0.00132 0.00000 0.00044 -0.00564 0.00036
82 2S -0.00447 0.00000 0.00020 -0.00578 0.00004
83 3PX 0.00000 0.00044 0.00000 0.00000 0.00000
84 3PY -0.00002 0.00000 -0.00013 -0.00007 0.00000
85 3PZ 0.00022 0.00000 -0.00001 0.00027 0.00008
86 9 H 1S 0.00000 0.00000 0.00035 0.00074 0.00000
87 2S 0.00029 0.00000 0.00085 0.00190 0.00000
88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00001 0.00001 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
11 12 13 14 15
11 6D+1 0.00296
12 6D-1 0.00000 0.00831
13 6D+2 0.00000 0.00000 0.00219
14 6D-2 0.00000 0.00000 0.00000 0.00179
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06144
16 2S 0.00000 0.00000 0.00010 0.00000 -0.02326
17 3S 0.00000 0.00000 -0.00022 0.00000 -0.02149
18 4PX 0.00000 0.00000 0.00000 0.00009 0.00000
19 4PY 0.00000 0.00000 0.00086 0.00000 0.00000
20 4PZ 0.00000 -0.00020 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
22 5PY 0.00000 0.00000 -0.00007 0.00000 0.00000
23 5PZ 0.00000 -0.00038 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00010 0.00000 0.00000
25 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00008 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00018 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00012 0.00000
29 3 C 1S 0.00000 -0.00028 0.00001 0.00000 0.00000
30 2S 0.00000 0.00149 -0.00009 0.00000 0.00000
31 3S 0.00000 0.00038 -0.00006 0.00000 -0.00013
32 4PX 0.00709 0.00000 0.00000 0.00047 0.00000
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87 2S 0.01221 0.00005 0.00000 0.00049 -0.00001
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89 3PY 0.00060 -0.00009 0.00000 -0.00001 -0.00009
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58 2S 0.00000 -0.03951 0.44452
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70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00053 0.00001 0.00000 -0.00446 0.00039
72 2S -0.00142 -0.00011 0.00000 -0.00403 -0.00020
73 3PX 0.00000 0.00000 0.00008 0.00000 0.00000
74 3PY 0.00007 0.00001 0.00000 0.00047 0.00011
75 3PZ 0.00001 -0.00001 0.00000 0.00008 -0.00020
76 7 H 1S -0.00053 0.00001 0.00000 -0.00446 0.00039
77 2S -0.00142 -0.00011 0.00000 -0.00403 -0.00020
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81 8 H 1S 0.00000 0.00000 0.00000 0.00003 0.00015
82 2S 0.00006 0.00027 0.00000 0.00038 0.00177
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71 6 H 1S 0.00003 0.00000 -0.00001 0.00007 0.00000
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76 7 H 1S 0.00003 0.00000 -0.00001 0.00007 0.00000
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82 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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71 6 H 1S 0.37936
72 2S 0.07631 0.03505
73 3PX 0.00000 0.00000 0.00055
74 3PY 0.00000 0.00000 0.00000 0.00233
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085
76 7 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000
77 2S -0.00004 -0.00021 0.00000 0.00000 0.00000
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 8 H 1S -0.00002 -0.00056 0.00000 0.00000 0.00000
82 2S -0.00037 -0.00094 0.00000 0.00001 -0.00007
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
85 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
87 2S -0.00001 -0.00006 0.00000 0.00000 0.00000
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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76 7 H 1S 0.37936
77 2S 0.07631 0.03505
78 3PX 0.00000 0.00000 0.00055
79 3PY 0.00000 0.00000 0.00000 0.00233
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00085
81 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
82 2S -0.00001 -0.00006 0.00000 0.00000 0.00000
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S -0.00002 -0.00056 0.00000 0.00000 0.00000
87 2S -0.00037 -0.00094 0.00000 0.00001 -0.00007
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
90 3PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
81 82 83 84 85
81 8 H 1S 0.37906
82 2S 0.08808 0.04765
83 3PX 0.00000 0.00000 0.00050
84 3PY 0.00000 0.00000 0.00000 0.00120
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185
86 9 H 1S -0.00003 -0.00081 0.00000 0.00000 0.00000
87 2S -0.00081 -0.00179 0.00000 -0.00007 0.00000
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90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 9 H 1S 0.37906
87 2S 0.08808 0.04765
88 3PX 0.00000 0.00000 0.00050
89 3PY 0.00000 0.00000 0.00000 0.00120
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00185
Gross orbital populations:
1
1 1 C 1S 1.99853
2 2S 0.67177
3 3S 0.41734
4 4PX 0.58416
5 4PY 0.64565
6 4PZ 0.71600
7 5PX 0.42909
8 5PY 0.11040
9 5PZ 0.11321
10 6D 0 0.02407
11 6D+1 0.02391
12 6D-1 0.05187
13 6D+2 0.01519
14 6D-2 0.01260
15 2 C 1S 1.99853
16 2S 0.67177
17 3S 0.41734
18 4PX 0.58416
19 4PY 0.64565
20 4PZ 0.71600
21 5PX 0.42909
22 5PY 0.11040
23 5PZ 0.11321
24 6D 0 0.02407
25 6D+1 0.02391
26 6D-1 0.05187
27 6D+2 0.01519
28 6D-2 0.01260
29 3 C 1S 1.99865
30 2S 0.65602
31 3S 0.47592
32 4PX 0.57546
33 4PY 0.71726
34 4PZ 0.73800
35 5PX 0.47596
36 5PY 0.20045
37 5PZ 0.17562
38 6D 0 0.01854
39 6D+1 0.01257
40 6D-1 0.02368
41 6D+2 0.01047
42 6D-2 0.01194
43 4 C 1S 1.99865
44 2S 0.65602
45 3S 0.47592
46 4PX 0.57546
47 4PY 0.71726
48 4PZ 0.73800
49 5PX 0.47596
50 5PY 0.20045
51 5PZ 0.17562
52 6D 0 0.01854
53 6D+1 0.01257
54 6D-1 0.02368
55 6D+2 0.01047
56 6D-2 0.01194
57 5 O 1S 1.99890
58 2S 0.84015
59 3S 0.91692
60 4PX 1.01527
61 4PY 0.80501
62 4PZ 1.00911
63 5PX 0.69942
64 5PY 0.41388
65 5PZ 0.61597
66 6D 0 0.00297
67 6D+1 0.00266
68 6D-1 0.01053
69 6D+2 0.00270
70 6D-2 0.00413
71 6 H 1S 0.75575
72 2S 0.16543
73 3PX 0.00692
74 3PY 0.01955
75 3PZ 0.00737
76 7 H 1S 0.75575
77 2S 0.16543
78 3PX 0.00692
79 3PY 0.01955
80 3PZ 0.00737
81 8 H 1S 0.75503
82 2S 0.18341
83 3PX 0.00664
84 3PY 0.01091
85 3PZ 0.01584
86 9 H 1S 0.75503
87 2S 0.18341
88 3PX 0.00664
89 3PY 0.01091
90 3PZ 0.01584
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.678289 -0.174265 0.617335 -0.082997 0.366651 0.433799
2 C -0.174265 4.678289 -0.082997 0.617335 0.366651 0.001491
3 C 0.617335 -0.082997 4.779424 0.482025 -0.067826 -0.036777
4 C -0.082997 0.617335 0.482025 4.779424 -0.067826 0.004680
5 O 0.366651 0.366651 -0.067826 -0.067826 7.767194 -0.016533
6 H 0.433799 0.001491 -0.036777 0.004680 -0.016533 0.570747
7 H 0.001491 0.433799 0.004680 -0.036777 -0.016533 -0.000288
8 H -0.033547 0.007043 0.428545 -0.033870 0.002923 -0.002027
9 H 0.007043 -0.033547 -0.033870 0.428545 0.002923 -0.000073
7 8 9
1 C 0.001491 -0.033547 0.007043
2 C 0.433799 0.007043 -0.033547
3 C 0.004680 0.428545 -0.033870
4 C -0.036777 -0.033870 0.428545
5 O -0.016533 0.002923 0.002923
6 H -0.000288 -0.002027 -0.000073
7 H 0.570747 -0.000073 -0.002027
8 H -0.000073 0.606420 -0.003581
9 H -0.002027 -0.003581 0.606420
Mulliken charges:
1
1 C 0.186201
2 C 0.186201
3 C -0.090539
4 C -0.090539
5 O -0.337624
6 H 0.044982
7 H 0.044982
8 H 0.028168
9 H 0.028168
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.231184
2 C 0.231184
3 C -0.062372
4 C -0.062372
5 O -0.337624
Electronic spatial extent (au): <R**2>= 290.2046
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.7582 Tot= 0.7582
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -32.1712 YY= -23.7374 ZZ= -28.1405
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.1548 YY= 4.2789 ZZ= -0.1241
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.0411 XYY= 0.0000
XXY= 0.0000 XXZ= 3.4403 XZZ= 0.0000 YZZ= 0.0000
YYZ= 4.8096 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -34.3021 YYYY= -159.9702 ZZZZ= -162.5041 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -40.6117 XXZZ= -35.6473 YYZZ= -46.8759
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.611082297788D+02 E-N=-8.576673314326D+02 KE= 2.284656585801D+02
Symmetry A1 KE= 1.434693081969D+02
Symmetry A2 KE= 2.265495639242D+00
Symmetry B1 KE= 6.170963952267D+00
Symmetry B2 KE= 7.655989079172D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.621977 29.199751
2 (B2)--O -11.289209 16.028058
3 (A1)--O -11.289163 16.027313
4 (A1)--O -11.232816 16.021505
5 (B2)--O -11.231873 16.029143
6 (A1)--O -1.457448 2.501448
7 (A1)--O -1.083487 1.746118
8 (B2)--O -1.003604 1.731317
9 (B2)--O -0.805061 1.617148
10 (A1)--O -0.779305 1.523710
11 (A1)--O -0.737216 1.253791
12 (B1)--O -0.628342 1.688850
13 (B2)--O -0.606445 1.558490
14 (B2)--O -0.574189 1.315789
15 (A1)--O -0.562201 1.764862
16 (A1)--O -0.536632 1.696157
17 (B1)--O -0.394413 1.396632
18 (A2)--O -0.317326 1.132748
19 (B1)--V 0.161645 1.436838
20 (A1)--V 0.202801 0.602822
21 (B2)--V 0.225995 0.567042
22 (A1)--V 0.233145 0.667888
23 (A2)--V 0.234653 1.185235
24 (B2)--V 0.240907 0.613237
25 (A1)--V 0.337983 1.454083
26 (B2)--V 0.367067 1.372587
27 (A1)--V 0.440079 1.170926
28 (B2)--V 0.503535 1.032389
29 (A1)--V 0.579655 1.417914
30 (B2)--V 0.602765 2.271009
31 (B1)--V 0.672087 1.790529
32 (A1)--V 0.694926 1.937772
33 (B2)--V 0.703370 2.001841
34 (A2)--V 0.717601 1.816572
35 (B2)--V 0.754380 2.206321
36 (B1)--V 0.762287 2.037553
37 (A1)--V 0.765107 2.386080
38 (A1)--V 0.791741 1.986068
39 (A2)--V 0.843863 2.257791
40 (B2)--V 0.884421 2.236758
41 (A1)--V 0.918791 2.618091
42 (A1)--V 0.954756 1.879381
43 (B2)--V 0.963411 2.424386
44 (B2)--V 1.059216 2.187428
45 (B1)--V 1.074333 1.835038
46 (A1)--V 1.135233 2.061878
47 (B2)--V 1.190489 2.404432
48 (A1)--V 1.190892 2.068567
49 (B1)--V 1.212942 2.145907
50 (B2)--V 1.258141 2.338706
51 (A2)--V 1.292164 1.950815
52 (A1)--V 1.299400 2.651296
53 (B1)--V 1.311643 3.194508
54 (A2)--V 1.364957 1.981288
55 (B1)--V 1.528349 2.228219
56 (A1)--V 1.543984 2.596798
57 (B2)--V 1.569162 2.416039
58 (B2)--V 1.596981 2.716918
59 (A1)--V 1.737715 2.469634
60 (B2)--V 1.743810 2.420435
61 (A2)--V 1.744390 2.258695
62 (A1)--V 1.772962 2.462998
63 (B1)--V 1.838439 2.443749
64 (A1)--V 1.872756 2.938560
65 (B1)--V 1.957419 2.571732
66 (B2)--V 1.986362 3.069098
67 (B2)--V 2.003662 3.278904
68 (A2)--V 2.048921 2.613212
69 (A1)--V 2.070332 3.460738
70 (A2)--V 2.135772 2.746910
71 (A1)--V 2.164143 3.265959
72 (B2)--V 2.188064 3.215384
73 (B1)--V 2.191490 2.727746
74 (A1)--V 2.227166 3.507851
75 (B2)--V 2.297772 3.713681
76 (A1)--V 2.379350 4.143148
77 (A2)--V 2.510705 3.100498
78 (B2)--V 2.540717 3.518251
79 (B2)--V 2.658643 3.861876
80 (A1)--V 2.671888 4.058788
81 (A1)--V 2.826795 4.712651
82 (B2)--V 2.941921 4.428199
83 (B2)--V 2.985377 4.689131
84 (A1)--V 3.001353 4.345656
85 (B1)--V 3.242173 4.491775
86 (A2)--V 3.285768 4.550251
87 (A1)--V 3.483825 5.201654
88 (B2)--V 3.695930 5.150183
89 (B2)--V 3.770002 5.478340
90 (A1)--V 3.834198 5.214281
Total kinetic energy from orbitals= 2.284656585801D+02
Leave Link 601 at Tue Nov 3 21:07:31 2020, MaxMem= 33554432 cpu: 13.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H4O1\LOOS\03-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\furan\\0,1\C,0,0.,1.0920409175,
-0.3177775285\C,0,0.,-1.0920409175,-0.3177775285\C,0,0.,0.7162338269,0
.9860498448\C,0,0.,-0.7162338269,0.9860498448\O,0,0.,0.,-1.1321499358\
H,0,0.,2.0444088711,-0.8136930126\H,0,0.,-2.0444088711,-0.8136930126\H
,0,0.,1.3714621632,1.8371342014\H,0,0.,-1.3714621632,1.8371342014\\Ver
sion=ES64L-G09RevD.01\State=1-A1\HF=-228.6433126\MP2=-229.3507629\MP3=
-229.3711328\MP4D=-229.3888571\MP4DQ=-229.3716435\MP4SDQ=-229.3788688\
CCSD=-229.3782852\CCSD(T)=-229.4073471\RMSD=9.428e-09\PG=C02V [C2(O1),
SGV(C4H4)]\\@
ARSENIC
FOR SMELTER FUMES HAVE I BEEN NAMED,
I AM AN EVIL POISONOUS SMOKE...
BUT WHEN FROM POISON I AM FREED,
THROUGH ART AND SLEIGHT OF HAND,
THEN CAN I CURE BOTH MAN AND BEAST,
FROM DIRE DISEASE OFTTIMES DIRECT THEM;
BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE
THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME;
FOR ELSE I AM POISON, AND POISON REMAIN,
THAT PIERCES THE HEART OF MANY A ONE.
ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH
CENTURY MONK, BASILIUS VALENTINUS
Job cpu time: 0 days 3 hours 57 minutes 49.1 seconds.
File lengths (MBytes): RWF= 145 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Nov 3 21:07:32 2020.
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