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Ec/output/CCSDT/pyrrole_CCSDT.out

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MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=pyrrole_CCSDT.inp
Output=pyrrole_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145078/Gau-7944.inp" -scrdir="/mnt/beegfs/tmpdir/1145078/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7945.
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 21:07:45 2020, MaxMem= 0 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-------
pyrrole
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.11925 0.62677
C 0. -2.11925 0.62677
C 0. 1.34569 -1.85507
C 0. -1.34569 -1.85507
N 0. 0. 2.10934
H 0. 0. 4.00257
H 0. 3.97648 1.4483
H 0. -3.97648 1.4483
H 0. 2.56727 -3.47837
H 0. -2.56727 -3.47837
NAtoms= 10 NQM= 10 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 12 12 12 14 1 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 21:07:45 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 1.121457 0.331670
2 6 0 0.000000 -1.121457 0.331670
3 6 0 0.000000 0.712108 -0.981660
4 6 0 0.000000 -0.712108 -0.981660
5 7 0 0.000000 0.000000 1.116217
6 1 0 0.000000 0.000000 2.118071
7 1 0 0.000000 2.104265 0.766408
8 1 0 0.000000 -2.104265 0.766408
9 1 0 0.000000 1.358538 -1.840675
10 1 0 0.000000 -1.358538 -1.840675
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.242914 0.000000
3 C 1.375647 2.255393 0.000000
4 C 2.255393 1.375647 1.424215 0.000000
5 N 1.368641 1.368641 2.215442 2.215442 0.000000
6 H 2.109240 2.109240 3.180476 3.180476 1.001854
7 H 1.074667 3.254885 2.234691 3.314770 2.133142
8 H 3.254885 1.074667 3.314770 2.234691 2.133142
9 H 2.185244 3.296887 1.075072 2.241759 3.254049
10 H 3.296887 2.185244 2.241759 1.075072 3.254049
6 7 8 9 10
6 H 0.000000
7 H 2.500984 0.000000
8 H 2.500984 4.208530 0.000000
9 H 4.185367 2.711640 4.334500 0.000000
10 H 4.185367 4.334500 2.711640 2.717077 0.000000
Stoichiometry C4H5N
Framework group C2V[C2(NH),SGV(C4H4)]
Deg. of freedom 9
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.121457 0.332138
2 6 0 0.000000 -1.121457 0.332138
3 6 0 0.000000 0.712108 -0.981193
4 6 0 0.000000 -0.712108 -0.981193
5 7 0 0.000000 0.000000 1.116684
6 1 0 0.000000 0.000000 2.118538
7 1 0 0.000000 2.104265 0.766876
8 1 0 0.000000 -2.104265 0.766876
9 1 0 0.000000 1.358538 -1.840208
10 1 0 0.000000 -1.358538 -1.840208
---------------------------------------------------------------------
Rotational constants (GHZ): 9.1887750 9.0651993 4.5632844
Leave Link 202 at Tue Nov 3 21:07:46 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 135 were deleted.
There are 41 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
There are 38 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
95 basis functions, 200 primitive gaussians, 100 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 161.2755759498 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 10 NActive= 10 NUniq= 6 SFac= 2.78D+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 21:07:47 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= 95 RedAO= T EigKep= 8.65D-04 NBF= 38 11 14 32
NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 38 11 14 32
Leave Link 302 at Tue Nov 3 21:08:04 2020, MaxMem= 33554432 cpu: 16.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 21:08:06 2020, MaxMem= 33554432 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -209.131204404196
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (A1) (B2) (B2) (A1) (B1) (B1) (A2)
Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B1) (B2)
(B2) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (A1)
(A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1)
(A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2)
(A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1)
(B2) (B2) (A1) (A1) (B2) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Tue Nov 3 21:08:19 2020, MaxMem= 33554432 cpu: 12.4
(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=13203992.
IVT= 50352 IEndB= 50352 NGot= 33554432 MDV= 30749616
LenX= 30749616 LenY= 30739175
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -208.600997367373
DIIS: error= 5.01D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -208.600997367373 IErMin= 1 ErrMin= 5.01D-02
ErrMax= 5.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-01 BMatP= 2.43D-01
IDIUse=3 WtCom= 4.99D-01 WtEn= 5.01D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.395 Goal= None Shift= 0.000
GapD= 0.395 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.74D-03 MaxDP=1.13D-01 OVMax= 1.62D-01
Cycle 2 Pass 1 IDiag 1:
E= -208.721569577146 Delta-E= -0.120572209773 Rises=F Damp=T
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -208.721569577146 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-02 BMatP= 2.43D-01
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: -0.489D+00 0.149D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.397D+00 0.140D+01
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=2.84D-03 MaxDP=2.74D-02 DE=-1.21D-01 OVMax= 5.34D-02
Cycle 3 Pass 1 IDiag 1:
E= -208.827395558947 Delta-E= -0.105825981801 Rises=F Damp=F
DIIS: error= 3.17D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -208.827395558947 IErMin= 3 ErrMin= 3.17D-03
ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-04 BMatP= 4.18D-02
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02
Coeff-Com: -0.750D-01 0.116D+00 0.959D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.726D-01 0.112D+00 0.961D+00
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=4.13D-04 MaxDP=6.77D-03 DE=-1.06D-01 OVMax= 1.85D-02
Cycle 4 Pass 1 IDiag 1:
E= -208.828398384332 Delta-E= -0.001002825385 Rises=F Damp=F
DIIS: error= 1.27D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -208.828398384332 IErMin= 4 ErrMin= 1.27D-03
ErrMax= 1.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-04 BMatP= 8.87D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.27D-02
Coeff-Com: -0.656D-02-0.992D-02 0.267D+00 0.750D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.648D-02-0.979D-02 0.263D+00 0.753D+00
Gap= 0.471 Goal= None Shift= 0.000
RMSDP=1.48D-04 MaxDP=2.23D-03 DE=-1.00D-03 OVMax= 4.92D-03
Cycle 5 Pass 1 IDiag 1:
E= -208.828567373618 Delta-E= -0.000168989286 Rises=F Damp=F
DIIS: error= 5.80D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -208.828567373618 IErMin= 5 ErrMin= 5.80D-04
ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 1.50D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03
Coeff-Com: 0.830D-02-0.147D-01-0.847D-01 0.560D-01 0.104D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.825D-02-0.146D-01-0.842D-01 0.557D-01 0.103D+01
Gap= 0.471 Goal= None Shift= 0.000
RMSDP=8.06D-05 MaxDP=1.85D-03 DE=-1.69D-04 OVMax= 4.16D-03
Cycle 6 Pass 1 IDiag 1:
E= -208.828604823684 Delta-E= -0.000037450066 Rises=F Damp=F
DIIS: error= 2.00D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -208.828604823684 IErMin= 6 ErrMin= 2.00D-04
ErrMax= 2.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 1.24D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.00D-03
Coeff-Com: 0.706D-03 0.485D-03-0.127D-01-0.115D+00-0.110D+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: 0.705D-03 0.484D-03-0.127D-01-0.114D+00-0.110D+00 0.124D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=4.02D-05 MaxDP=6.91D-04 DE=-3.75D-05 OVMax= 1.99D-03
Cycle 7 Pass 1 IDiag 1:
E= -208.828613307932 Delta-E= -0.000008484248 Rises=F Damp=F
DIIS: error= 6.94D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -208.828613307932 IErMin= 7 ErrMin= 6.94D-05
ErrMax= 6.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-07 BMatP= 2.33D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01
Coeff-Com: 0.116D+01
Coeff: -0.827D-03 0.142D-02 0.119D-01-0.789D-02-0.970D-01-0.675D-01
Coeff: 0.116D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.48D-05 MaxDP=3.98D-04 DE=-8.48D-06 OVMax= 7.72D-04
Cycle 8 Pass 1 IDiag 1:
E= -208.828614516760 Delta-E= -0.000001208828 Rises=F Damp=F
DIIS: error= 2.42D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -208.828614516760 IErMin= 8 ErrMin= 2.42D-05
ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.58D-08 BMatP= 2.63D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00
Coeff-Com: 0.189D+00 0.107D+01
Coeff: -0.288D-03 0.149D-03 0.436D-02 0.225D-01 0.998D-02-0.299D+00
Coeff: 0.189D+00 0.107D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=7.03D-06 MaxDP=1.35D-04 DE=-1.21D-06 OVMax= 3.63D-04
Cycle 9 Pass 1 IDiag 1:
E= -208.828614690805 Delta-E= -0.000000174046 Rises=F Damp=F
DIIS: error= 2.63D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -208.828614690805 IErMin= 9 ErrMin= 2.63D-06
ErrMax= 2.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-10 BMatP= 5.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01
Coeff-Com: -0.712D-01-0.383D+00 0.137D+01
Coeff: 0.888D-04-0.450D-04-0.181D-02-0.587D-02-0.680D-03 0.930D-01
Coeff: -0.712D-01-0.383D+00 0.137D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=8.50D-07 MaxDP=1.04D-05 DE=-1.74D-07 OVMax= 3.28D-05
Cycle 10 Pass 1 IDiag 1:
E= -208.828614693393 Delta-E= -0.000000002587 Rises=F Damp=F
DIIS: error= 9.48D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -208.828614693393 IErMin=10 ErrMin= 9.48D-07
ErrMax= 9.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 8.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01
Coeff-Com: 0.210D-01 0.765D-01-0.456D+00 0.138D+01
Coeff: -0.244D-04 0.208D-04 0.404D-03 0.142D-02-0.656D-03-0.202D-01
Coeff: 0.210D-01 0.765D-01-0.456D+00 0.138D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=2.09D-07 MaxDP=2.60D-06 DE=-2.59D-09 OVMax= 7.68D-06
Cycle 11 Pass 1 IDiag 1:
E= -208.828614693552 Delta-E= -0.000000000160 Rises=F Damp=F
DIIS: error= 2.23D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -208.828614693552 IErMin=11 ErrMin= 2.23D-07
ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-12 BMatP= 5.80D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02
Coeff-Com: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01
Coeff: -0.299D-05 0.282D-05 0.353D-04 0.160D-03 0.583D-04-0.221D-02
Coeff: 0.174D-02 0.860D-02 0.222D-02-0.273D+00 0.126D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=5.03D-08 MaxDP=6.94D-07 DE=-1.60D-10 OVMax= 1.29D-06
Cycle 12 Pass 1 IDiag 1:
E= -208.828614693557 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.49D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -208.828614693557 IErMin=12 ErrMin= 2.49D-08
ErrMax= 2.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-14 BMatP= 2.77D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02
Coeff-Com: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01
Coeff: 0.157D-05-0.119D-05-0.268D-04-0.964D-04-0.108D-04 0.145D-02
Coeff: -0.127D-02-0.582D-02 0.190D-01 0.978D-02-0.309D+00 0.129D+01
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=7.96D-09 MaxDP=1.06D-07 DE=-4.26D-12 OVMax= 2.50D-07
SCF Done: E(RHF) = -208.828614694 A.U. after 12 cycles
NFock= 12 Conv=0.80D-08 -V/T= 2.0009
KE= 2.086390875213D+02 PE=-8.097762496433D+02 EE= 2.310329714786D+02
Leave Link 502 at Tue Nov 3 21:10:48 2020, MaxMem= 33554432 cpu: 148.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.06D-04
Largest core mixing into a valence orbital is 5.58D-05
Range of M.O.s used for correlation: 6 95
NBasis= 95 NAE= 18 NBE= 18 NFC= 5 NFV= 0
NROrb= 90 NOA= 13 NOB= 13 NVA= 77 NVB= 77
**** Warning!!: The largest alpha MO coefficient is 0.12317862D+02
Leave Link 801 at Tue Nov 3 21:10:53 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= 33177690
LASXX= 1106042 LTotXX= 1106042 LenRXX= 2255313
LTotAB= 1149271 MaxLAS= 3240900 LenRXY= 0
NonZer= 3361355 LenScr= 5308416 LnRSAI= 3240900
LnScr1= 5308416 LExtra= 0 Total= 16113045
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 = 0.3392041815D-01 E2= -0.9176285248D-01
alpha-beta T2 = 0.1814748484D+00 E2= -0.5121962455D+00
beta-beta T2 = 0.3392041815D-01 E2= -0.9176285248D-01
ANorm= 0.1117727912D+01
E2 = -0.6957219505D+00 EUMP2 = -0.20952433664407D+03
Leave Link 804 at Tue Nov 3 21:15:25 2020, MaxMem= 33554432 cpu: 271.5
(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=13155188.
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= 4560 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)= 0.17669095D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.2485244D+00 conv= 1.00D-05.
RLE energy= -0.7029183950
E3= -0.24881158D-01 EUMP3= -0.20954921780D+03
E4(DQ)= 0.26583337D-03 UMP4(DQ)= -0.20954895197D+03
E4(SDQ)= -0.48754903D-02 UMP4(SDQ)= -0.20955409329D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.70284473 E(Corr)= -209.53145942
NORM(A)= 0.11207413D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.9164713D-01 conv= 1.00D-05.
RLE energy= -0.7246386838
DE(Corr)= -0.72203338 E(CORR)= -209.55064807 Delta=-1.92D-02
NORM(A)= 0.11306967D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1610301D-01 conv= 1.00D-05.
RLE energy= -0.7254322004
DE(Corr)= -0.72403833 E(CORR)= -209.55265303 Delta=-2.00D-03
NORM(A)= 0.11323662D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.8388378D-02 conv= 1.00D-05.
RLE energy= -0.7256481627
DE(Corr)= -0.72553975 E(CORR)= -209.55415444 Delta=-1.50D-03
NORM(A)= 0.11328840D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.0483563D-03 conv= 1.00D-05.
RLE energy= -0.7257315596
DE(Corr)= -0.72569663 E(CORR)= -209.55431133 Delta=-1.57D-04
NORM(A)= 0.11330304D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7956286D-03 conv= 1.00D-05.
RLE energy= -0.7256991113
DE(Corr)= -0.72571255 E(CORR)= -209.55432725 Delta=-1.59D-05
NORM(A)= 0.11330346D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2397204D-03 conv= 1.00D-05.
RLE energy= -0.7257087946
DE(Corr)= -0.72571362 E(CORR)= -209.55432831 Delta=-1.07D-06
NORM(A)= 0.11330446D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.9101772D-04 conv= 1.00D-05.
RLE energy= -0.7257088839
DE(Corr)= -0.72571044 E(CORR)= -209.55432513 Delta= 3.18D-06
NORM(A)= 0.11330465D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.8807633D-04 conv= 1.00D-05.
RLE energy= -0.7257123179
DE(Corr)= -0.72571214 E(CORR)= -209.55432683 Delta=-1.71D-06
NORM(A)= 0.11330483D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0104993D-04 conv= 1.00D-05.
RLE energy= -0.7257123225
DE(Corr)= -0.72571214 E(CORR)= -209.55432683 Delta=-3.36D-13
NORM(A)= 0.11330489D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.4935839D-05 conv= 1.00D-05.
RLE energy= -0.7257127507
DE(Corr)= -0.72571268 E(CORR)= -209.55432738 Delta=-5.42D-07
NORM(A)= 0.11330492D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.4171103D-05 conv= 1.00D-05.
RLE energy= -0.7257128225
DE(Corr)= -0.72571276 E(CORR)= -209.55432745 Delta=-7.82D-08
NORM(A)= 0.11330494D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 182
NAB= 91 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.6472411D-06 conv= 1.00D-05.
RLE energy= -0.7257128450
DE(Corr)= -0.72571283 E(CORR)= -209.55432753 Delta=-7.04D-08
NORM(A)= 0.11330494D+01
CI/CC converged in 13 iterations to DelEn=-7.04D-08 Conv= 1.00D-07 ErrA1= 6.65D-06 Conv= 1.00D-05
Largest amplitude= 8.14D-02
IPart= 1 IA= 5 10.18% done.
IPart= 1 IA= 10 22.15% done.
IPart= 1 IA= 14 31.10% done.
IPart= 1 IA= 19 41.52% done.
IPart= 1 IA= 24 51.09% done.
IPart= 8 IA= 30 61.45% done.
IPart= 1 IA= 36 70.57% done.
IPart= 7 IA= 44 80.83% done.
IPart= 7 IA= 54 90.57% done.
Time for triples= 596.08 seconds.
T4(CCSD)= -0.29952677D-01
T5(CCSD)= 0.72558865D-03
CCSD(T)= -0.20958355461D+03
Discarding MO integrals.
Leave Link 913 at Wed Nov 4 01:57:34 2020, MaxMem= 33554432 cpu: 16928.2
(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) (A1) (B2)
(A1) (A1) (B2) (B1) (B2) (A1) (B1) (A2)
Virtual (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1)
(A1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (B1)
(B2) (A1) (B1) (A1) (B2) (A2) (A2) (B2) (B1) (A1)
(A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2)
(B1) (B2) (A1) (A2) (B2) (A1) (A2) (B1) (B2) (A1)
(A1) (B2) (A1) (A2) (B2) (A2) (B2) (A1) (B1) (A1)
(B2) (B2) (A1) (A1) (B2) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747
Alpha occ. eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373
Alpha occ. eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249
Alpha occ. eigenvalues -- -0.52152 -0.34050 -0.29290
Alpha virt. eigenvalues -- 0.17903 0.19326 0.23045 0.23082 0.24714
Alpha virt. eigenvalues -- 0.24950 0.25650 0.39898 0.40022 0.45734
Alpha virt. eigenvalues -- 0.47707 0.57309 0.62280 0.69661 0.69732
Alpha virt. eigenvalues -- 0.73090 0.73914 0.74999 0.76307 0.77922
Alpha virt. eigenvalues -- 0.78099 0.86242 0.87840 0.88927 0.97862
Alpha virt. eigenvalues -- 0.98043 1.00483 1.06363 1.07734 1.08977
Alpha virt. eigenvalues -- 1.13150 1.14630 1.24208 1.25087 1.27913
Alpha virt. eigenvalues -- 1.29931 1.33503 1.35751 1.37407 1.46721
Alpha virt. eigenvalues -- 1.55401 1.57014 1.69997 1.76393 1.76881
Alpha virt. eigenvalues -- 1.76924 1.79826 1.86278 1.90018 1.97238
Alpha virt. eigenvalues -- 1.99365 2.01170 2.02575 2.05757 2.08059
Alpha virt. eigenvalues -- 2.10413 2.11222 2.15640 2.19764 2.22687
Alpha virt. eigenvalues -- 2.30262 2.32957 2.48953 2.50805 2.50996
Alpha virt. eigenvalues -- 2.64965 2.71296 2.73473 2.75694 2.80639
Alpha virt. eigenvalues -- 2.95388 2.98224 3.00123 3.07159 3.17333
Alpha virt. eigenvalues -- 3.71385 3.79343
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -15.60488 -11.25146 -11.25142 -11.20847 -11.20747
1 1 C 1S 0.00006 0.70509 0.70504 -0.01082 -0.01083
2 2S 0.00008 0.01283 0.01264 -0.00048 -0.00041
3 3S 0.00305 -0.00529 -0.00090 0.00302 0.00244
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00010 -0.00036 -0.00051 -0.00006 0.00006
6 4PZ 0.00012 0.00057 0.00069 0.00013 -0.00001
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.00215 0.00060 -0.00263 -0.00137 -0.00098
9 5PZ 0.00006 0.00228 -0.00060 -0.00132 -0.00061
10 6D 0 0.00004 0.00008 -0.00006 -0.00008 -0.00001
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00025 0.00028 0.00026 -0.00024 -0.00032
13 6D+2 0.00009 -0.00053 -0.00090 0.00014 0.00033
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00006 -0.70509 0.70504 -0.01082 0.01083
16 2S 0.00008 -0.01283 0.01264 -0.00048 0.00041
17 3S 0.00305 0.00529 -0.00090 0.00302 -0.00244
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00010 -0.00036 0.00051 0.00006 0.00006
20 4PZ 0.00012 -0.00057 0.00069 0.00013 0.00001
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00215 0.00060 0.00263 0.00137 -0.00098
23 5PZ 0.00006 -0.00228 -0.00060 -0.00132 0.00061
24 6D 0 0.00004 -0.00008 -0.00006 -0.00008 0.00001
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00025 0.00028 -0.00026 0.00024 -0.00032
27 6D+2 0.00009 0.00053 -0.00090 0.00014 -0.00033
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00001 0.01057 0.01054 0.70500 0.70518
30 2S -0.00005 -0.00008 0.00010 0.01286 0.01322
31 3S -0.00077 0.00183 -0.00086 -0.00569 -0.00868
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00008 0.00001 -0.00012 0.00002 0.00001
34 4PZ -0.00013 -0.00004 -0.00005 -0.00003 0.00004
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00050 0.00135 0.00056 -0.00010 0.00211
37 5PZ -0.00073 0.00177 -0.00061 -0.00127 -0.00144
38 6D 0 0.00002 -0.00020 -0.00028 0.00036 0.00044
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.00007 0.00037 0.00019 -0.00021 -0.00072
41 6D+2 -0.00009 0.00019 0.00010 -0.00003 -0.00057
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00001 -0.01057 0.01054 0.70500 -0.70518
44 2S -0.00005 0.00008 0.00010 0.01286 -0.01322
45 3S -0.00077 -0.00183 -0.00086 -0.00569 0.00868
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00008 0.00001 0.00012 -0.00002 0.00001
48 4PZ -0.00013 0.00004 -0.00005 -0.00003 -0.00004
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.00050 0.00135 -0.00056 0.00010 0.00211
51 5PZ -0.00073 -0.00177 -0.00061 -0.00127 0.00144
52 6D 0 0.00002 0.00020 -0.00028 0.00036 -0.00044
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00007 0.00037 -0.00019 0.00021 -0.00072
55 6D+2 -0.00009 -0.00019 0.00010 -0.00003 0.00057
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.99722 0.00000 -0.00020 0.00004 0.00000
58 2S 0.01751 0.00000 0.00103 0.00025 0.00000
59 3S -0.00866 0.00000 -0.00493 -0.00154 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00024 0.00000 0.00000 0.00001
62 4PZ 0.00004 0.00000 -0.00022 -0.00009 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.00191 0.00000 0.00000 -0.00056
65 5PZ 0.00238 0.00000 0.00336 0.00110 0.00000
66 6D 0 0.00038 0.00000 -0.00046 0.00015 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00033 0.00000 0.00000 -0.00006
69 6D+2 0.00000 0.00000 0.00051 0.00005 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.00058 0.00000 -0.00020 -0.00025 0.00000
72 2S -0.00001 0.00000 -0.00053 -0.00018 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00028 0.00000 0.00000 0.00010
75 3PZ 0.00072 0.00000 -0.00033 0.00007 0.00000
76 7 H 1S -0.00004 -0.00067 -0.00048 0.00020 0.00024
77 2S 0.00053 0.00032 0.00180 0.00059 0.00026
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00012 0.00048 0.00055 -0.00013 -0.00016
80 3PZ -0.00012 0.00001 0.00017 -0.00001 -0.00006
81 8 H 1S -0.00004 0.00067 -0.00048 0.00020 -0.00024
82 2S 0.00053 -0.00032 0.00180 0.00059 -0.00026
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.00012 0.00048 -0.00055 0.00013 -0.00016
85 3PZ -0.00012 -0.00001 0.00017 -0.00001 0.00006
86 9 H 1S -0.00016 0.00023 0.00013 -0.00045 -0.00081
87 2S -0.00026 0.00016 -0.00012 0.00071 0.00024
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00002 -0.00017 -0.00012 0.00029 0.00034
90 3PZ -0.00002 0.00011 0.00016 -0.00023 -0.00055
91 10 H 1S -0.00016 -0.00023 0.00013 -0.00045 0.00081
92 2S -0.00026 -0.00016 -0.00012 0.00071 -0.00024
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.00002 -0.00017 0.00012 -0.00029 0.00034
95 3PZ -0.00002 -0.00011 0.00016 -0.00023 0.00055
6 7 8 9 10
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
Eigenvalues -- -1.28918 -1.03757 -0.97425 -0.78888 -0.76373
1 1 C 1S -0.08462 -0.03441 -0.13062 0.06947 -0.02972
2 2S 0.16360 0.07565 0.26076 -0.15003 0.06193
3 3S 0.04190 0.03877 0.17845 -0.12102 0.04726
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.09763 0.00071 -0.01931 0.01963 -0.02177
6 4PZ 0.02863 -0.13410 -0.01658 -0.00348 0.22053
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.01340 0.01290 -0.02467 0.01392 -0.01068
9 5PZ 0.01812 -0.03713 -0.02925 0.01231 0.04733
10 6D 0 0.00278 0.00615 0.01314 0.01226 -0.00704
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.01583 0.02301 -0.00370 -0.00237 -0.01560
13 6D+2 -0.01233 0.00065 -0.00464 0.01323 -0.00832
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.08462 -0.03441 0.13062 0.06947 0.02972
16 2S 0.16360 0.07565 -0.26076 -0.15003 -0.06193
17 3S 0.04190 0.03877 -0.17845 -0.12102 -0.04726
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.09763 -0.00071 -0.01931 -0.01963 -0.02177
20 4PZ 0.02863 -0.13410 0.01658 -0.00348 -0.22053
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22 5PY -0.01340 -0.01290 -0.02467 -0.01392 -0.01068
23 5PZ 0.01812 -0.03713 0.02925 0.01231 -0.04733
24 6D 0 0.00278 0.00615 -0.01314 0.01226 0.00704
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26 6D-1 0.01583 -0.02301 -0.00370 0.00237 -0.01560
27 6D+2 -0.01233 0.00065 0.00464 0.01323 0.00832
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.04399 -0.12554 -0.06869 -0.06617 0.09417
30 2S 0.08712 0.24289 0.13313 0.13078 -0.18870
31 3S 0.06249 0.15029 0.07815 0.12650 -0.17743
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.02068 -0.06523 0.07355 -0.07396 -0.12009
34 4PZ 0.05048 0.04120 0.07675 -0.15042 0.01180
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00205 -0.02812 0.01005 -0.02971 -0.02713
37 5PZ 0.01620 0.01724 0.02252 -0.03076 -0.01983
38 6D 0 0.00607 -0.00136 0.01650 -0.01128 -0.00830
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00052 0.00227 0.00855 -0.00187 -0.00095
41 6D+2 -0.00285 -0.01524 0.00479 -0.00972 -0.00207
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.04399 -0.12554 0.06869 -0.06617 -0.09417
44 2S 0.08712 0.24289 -0.13313 0.13078 0.18870
45 3S 0.06249 0.15029 -0.07815 0.12650 0.17743
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.02068 0.06523 0.07355 0.07396 -0.12009
48 4PZ 0.05048 0.04120 -0.07675 -0.15042 -0.01180
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50 5PY 0.00205 0.02812 0.01005 0.02971 -0.02713
51 5PZ 0.01620 0.01724 -0.02252 -0.03076 0.01983
52 6D 0 0.00607 -0.00136 -0.01650 -0.01128 0.00830
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54 6D-1 -0.00052 -0.00227 0.00855 0.00187 -0.00095
55 6D+2 -0.00285 -0.01524 -0.00479 -0.00972 0.00207
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.16988 0.09553 0.00000 -0.03850 0.00000
58 2S 0.34399 -0.20054 0.00000 0.07903 0.00000
59 3S 0.31212 -0.17074 0.00000 0.08320 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.20706 0.00000 0.26242
62 4PZ -0.06095 -0.09817 0.00000 0.30563 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.10147 0.00000 0.14403
65 5PZ -0.06410 -0.01438 0.00000 0.10980 0.00000
66 6D 0 0.00412 0.00175 0.00000 0.00749 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.01903 0.00000 -0.00894
69 6D+2 -0.01179 0.00173 0.00000 0.00773 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.12003 -0.16148 0.00000 0.28463 0.00000
72 2S 0.00931 -0.01250 0.00000 0.05945 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 0.00407 0.00000 0.00584
75 3PZ -0.02204 0.02533 0.00000 -0.03251 0.00000
76 7 H 1S 0.03290 0.00575 0.12553 -0.07951 0.08773
77 2S -0.01113 -0.00347 0.02606 -0.02083 0.02656
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY -0.00805 0.00107 -0.01526 0.00760 -0.00937
80 3PZ -0.00130 -0.00208 -0.00686 0.00032 0.00070
81 8 H 1S 0.03290 0.00575 -0.12553 -0.07951 -0.08773
82 2S -0.01113 -0.00347 -0.02606 -0.02083 -0.02656
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00805 -0.00107 -0.01526 -0.00760 -0.00937
85 3PZ -0.00130 -0.00208 0.00686 0.00032 -0.00070
86 9 H 1S 0.01223 0.08301 0.06048 0.13184 -0.17684
87 2S 0.00007 0.01081 0.00960 0.03162 -0.04577
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.00127 -0.00860 -0.00253 -0.01056 0.01009
90 3PZ 0.00224 0.00914 0.00880 0.00943 -0.01608
91 10 H 1S 0.01223 0.08301 -0.06048 0.13184 0.17684
92 2S 0.00007 0.01081 -0.00960 0.03162 0.04577
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00127 0.00860 -0.00253 0.01056 0.01009
95 3PZ 0.00224 0.00914 -0.00880 0.00943 0.01608
11 12 13 14 15
(A1)--O (A1)--O (B2)--O (B1)--O (B2)--O
Eigenvalues -- -0.73234 -0.58724 -0.57855 -0.56275 -0.54249
1 1 C 1S -0.06018 -0.00451 0.00999 0.00000 -0.03348
2 2S 0.11967 0.01188 -0.01048 0.00000 0.07771
3 3S 0.13102 -0.01742 -0.03586 0.00000 0.13123
4 4PX 0.00000 0.00000 0.00000 0.22220 0.00000
5 4PY 0.23946 0.02722 -0.31242 0.00000 -0.06635
6 4PZ 0.01227 -0.20530 0.01525 0.00000 -0.23370
7 5PX 0.00000 0.00000 0.00000 0.11588 0.00000
8 5PY 0.05604 0.01520 -0.10393 0.00000 -0.04804
9 5PZ 0.00820 -0.05482 0.00223 0.00000 -0.10221
10 6D 0 0.01114 0.01542 0.01369 0.00000 0.00235
11 6D+1 0.00000 0.00000 0.00000 0.00403 0.00000
12 6D-1 0.00823 0.02100 -0.02970 0.00000 0.01683
13 6D+2 0.01016 0.01149 0.00314 0.00000 0.00347
14 6D-2 0.00000 0.00000 0.00000 -0.02457 0.00000
15 2 C 1S -0.06018 -0.00451 -0.00999 0.00000 0.03348
16 2S 0.11967 0.01188 0.01048 0.00000 -0.07771
17 3S 0.13102 -0.01742 0.03586 0.00000 -0.13123
18 4PX 0.00000 0.00000 0.00000 0.22220 0.00000
19 4PY -0.23946 -0.02722 -0.31242 0.00000 -0.06635
20 4PZ 0.01227 -0.20530 -0.01525 0.00000 0.23370
21 5PX 0.00000 0.00000 0.00000 0.11588 0.00000
22 5PY -0.05604 -0.01520 -0.10393 0.00000 -0.04804
23 5PZ 0.00820 -0.05482 -0.00223 0.00000 0.10221
24 6D 0 0.01114 0.01542 -0.01369 0.00000 -0.00235
25 6D+1 0.00000 0.00000 0.00000 0.00403 0.00000
26 6D-1 -0.00823 -0.02100 -0.02970 0.00000 0.01683
27 6D+2 0.01016 0.01149 -0.00314 0.00000 -0.00347
28 6D-2 0.00000 0.00000 0.00000 0.02457 0.00000
29 3 C 1S 0.00039 -0.00802 -0.02588 0.00000 0.00827
30 2S -0.00654 0.02213 0.05594 0.00000 -0.00777
31 3S 0.00696 0.02570 0.07259 0.00000 -0.07792
32 4PX 0.00000 0.00000 0.00000 0.14689 0.00000
33 4PY 0.13428 -0.07706 0.01050 0.00000 -0.03877
34 4PZ -0.02107 0.26234 0.00503 0.00000 0.29424
35 5PX 0.00000 0.00000 0.00000 0.07444 0.00000
36 5PY 0.04594 -0.02162 -0.00937 0.00000 -0.00549
37 5PZ -0.00745 0.10247 0.00272 0.00000 0.07332
38 6D 0 0.00199 0.00123 0.01099 0.00000 0.00663
39 6D+1 0.00000 0.00000 0.00000 0.01421 0.00000
40 6D-1 0.00918 0.00048 -0.01379 0.00000 0.03229
41 6D+2 0.00380 -0.00180 0.00693 0.00000 0.00506
42 6D-2 0.00000 0.00000 0.00000 -0.00503 0.00000
43 4 C 1S 0.00039 -0.00802 0.02588 0.00000 -0.00827
44 2S -0.00654 0.02213 -0.05594 0.00000 0.00777
45 3S 0.00696 0.02570 -0.07259 0.00000 0.07792
46 4PX 0.00000 0.00000 0.00000 0.14689 0.00000
47 4PY -0.13428 0.07706 0.01050 0.00000 -0.03877
48 4PZ -0.02107 0.26234 -0.00503 0.00000 -0.29424
49 5PX 0.00000 0.00000 0.00000 0.07444 0.00000
50 5PY -0.04594 0.02162 -0.00937 0.00000 -0.00549
51 5PZ -0.00745 0.10247 -0.00272 0.00000 -0.07332
52 6D 0 0.00199 0.00123 -0.01099 0.00000 -0.00663
53 6D+1 0.00000 0.00000 0.00000 0.01421 0.00000
54 6D-1 -0.00918 -0.00048 -0.01379 0.00000 0.03229
55 6D+2 0.00380 -0.00180 -0.00693 0.00000 -0.00506
56 6D-2 0.00000 0.00000 0.00000 0.00503 0.00000
57 5 N 1S 0.02987 0.02385 0.00000 0.00000 0.00000
58 2S -0.06829 -0.06101 0.00000 0.00000 0.00000
59 3S -0.09819 -0.08338 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.40787 0.00000
61 4PY 0.00000 0.00000 0.32157 0.00000 -0.11420
62 4PZ 0.18676 0.28525 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.28472 0.00000
64 5PY 0.00000 0.00000 0.16967 0.00000 -0.08465
65 5PZ 0.08791 0.11951 0.00000 0.00000 0.00000
66 6D 0 -0.00543 0.01862 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 -0.01322 0.00000
68 6D-1 0.00000 0.00000 -0.01803 0.00000 -0.00616
69 6D+2 -0.00257 0.00923 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.10354 0.23945 0.00000 0.00000 0.00000
72 2S 0.02359 0.09010 0.00000 0.00000 0.00000
73 3PX 0.00000 0.00000 0.00000 0.01682 0.00000
74 3PY 0.00000 0.00000 0.01185 0.00000 -0.00345
75 3PZ -0.01086 -0.01754 0.00000 0.00000 0.00000
76 7 H 1S 0.24421 -0.03835 -0.26277 0.00000 -0.07829
77 2S 0.06260 -0.01798 -0.10153 0.00000 -0.02568
78 3PX 0.00000 0.00000 0.00000 0.00889 0.00000
79 3PY -0.02063 0.00505 0.01432 0.00000 0.00705
80 3PZ -0.01208 -0.00602 0.00842 0.00000 -0.00287
81 8 H 1S 0.24421 -0.03835 0.26277 0.00000 0.07829
82 2S 0.06260 -0.01798 0.10153 0.00000 0.02568
83 3PX 0.00000 0.00000 0.00000 0.00889 0.00000
84 3PY 0.02063 -0.00505 0.01432 0.00000 0.00705
85 3PZ -0.01208 -0.00602 -0.00842 0.00000 0.00287
86 9 H 1S 0.06545 -0.20533 0.04512 0.00000 -0.24989
87 2S 0.01380 -0.07310 0.02292 0.00000 -0.11783
88 3PX 0.00000 0.00000 0.00000 0.00539 0.00000
89 3PY -0.00256 0.01020 0.00022 0.00000 0.01261
90 3PZ 0.00609 -0.01166 0.00292 0.00000 -0.00759
91 10 H 1S 0.06545 -0.20533 -0.04512 0.00000 0.24989
92 2S 0.01380 -0.07310 -0.02292 0.00000 0.11783
93 3PX 0.00000 0.00000 0.00000 0.00539 0.00000
94 3PY 0.00256 -0.01020 0.00022 0.00000 0.01261
95 3PZ 0.00609 -0.01166 -0.00292 0.00000 0.00759
16 17 18 19 20
(A1)--O (B1)--O (A2)--O (A1)--V (B1)--V
Eigenvalues -- -0.52152 -0.34050 -0.29290 0.17903 0.19326
1 1 C 1S -0.00186 0.00000 0.00000 0.02645 0.00000
2 2S 0.00639 0.00000 0.00000 -0.01309 0.00000
3 3S 0.00489 0.00000 0.00000 -0.67185 0.00000
4 4PX 0.00000 -0.04805 0.34879 0.00000 0.30836
5 4PY -0.09348 0.00000 0.00000 -0.10487 0.00000
6 4PZ -0.18050 0.00000 0.00000 -0.01437 0.00000
7 5PX 0.00000 -0.02891 0.30881 0.00000 0.61501
8 5PY -0.03999 0.00000 0.00000 -0.20001 0.00000
9 5PZ -0.08480 0.00000 0.00000 -0.14296 0.00000
10 6D 0 0.01404 0.00000 0.00000 0.00117 0.00000
11 6D+1 0.00000 0.03427 -0.01149 0.00000 -0.00233
12 6D-1 -0.01781 0.00000 0.00000 0.00110 0.00000
13 6D+2 0.00859 0.00000 0.00000 0.01025 0.00000
14 6D-2 0.00000 -0.00799 -0.00836 0.00000 0.01742
15 2 C 1S -0.00186 0.00000 0.00000 0.02645 0.00000
16 2S 0.00639 0.00000 0.00000 -0.01309 0.00000
17 3S 0.00489 0.00000 0.00000 -0.67185 0.00000
18 4PX 0.00000 -0.04805 -0.34879 0.00000 0.30836
19 4PY 0.09348 0.00000 0.00000 0.10487 0.00000
20 4PZ -0.18050 0.00000 0.00000 -0.01437 0.00000
21 5PX 0.00000 -0.02891 -0.30881 0.00000 0.61501
22 5PY 0.03999 0.00000 0.00000 0.20001 0.00000
23 5PZ -0.08480 0.00000 0.00000 -0.14296 0.00000
24 6D 0 0.01404 0.00000 0.00000 0.00117 0.00000
25 6D+1 0.00000 0.03427 0.01149 0.00000 -0.00233
26 6D-1 0.01781 0.00000 0.00000 -0.00110 0.00000
27 6D+2 0.00859 0.00000 0.00000 0.01025 0.00000
28 6D-2 0.00000 0.00799 -0.00836 0.00000 -0.01742
29 3 C 1S 0.00890 0.00000 0.00000 0.02118 0.00000
30 2S -0.02403 0.00000 0.00000 -0.01910 0.00000
31 3S -0.03831 0.00000 0.00000 -0.32627 0.00000
32 4PX 0.00000 -0.31673 0.21305 0.00000 -0.15401
33 4PY 0.37050 0.00000 0.00000 -0.01281 0.00000
34 4PZ 0.06531 0.00000 0.00000 0.03498 0.00000
35 5PX 0.00000 -0.24921 0.18219 0.00000 -0.32457
36 5PY 0.14909 0.00000 0.00000 -0.06899 0.00000
37 5PZ 0.01983 0.00000 0.00000 0.09830 0.00000
38 6D 0 0.02159 0.00000 0.00000 0.00264 0.00000
39 6D+1 0.00000 -0.00890 0.02326 0.00000 0.02460
40 6D-1 -0.00453 0.00000 0.00000 -0.00935 0.00000
41 6D+2 0.01412 0.00000 0.00000 0.00458 0.00000
42 6D-2 0.00000 0.01821 0.01932 0.00000 0.02432
43 4 C 1S 0.00890 0.00000 0.00000 0.02118 0.00000
44 2S -0.02403 0.00000 0.00000 -0.01910 0.00000
45 3S -0.03831 0.00000 0.00000 -0.32627 0.00000
46 4PX 0.00000 -0.31673 -0.21305 0.00000 -0.15401
47 4PY -0.37050 0.00000 0.00000 0.01281 0.00000
48 4PZ 0.06531 0.00000 0.00000 0.03498 0.00000
49 5PX 0.00000 -0.24921 -0.18219 0.00000 -0.32457
50 5PY -0.14909 0.00000 0.00000 0.06899 0.00000
51 5PZ 0.01983 0.00000 0.00000 0.09830 0.00000
52 6D 0 0.02159 0.00000 0.00000 0.00264 0.00000
53 6D+1 0.00000 -0.00890 -0.02326 0.00000 0.02460
54 6D-1 0.00453 0.00000 0.00000 0.00935 0.00000
55 6D+2 0.01412 0.00000 0.00000 0.00458 0.00000
56 6D-2 0.00000 -0.01821 0.01932 0.00000 -0.02432
57 5 N 1S -0.01521 0.00000 0.00000 0.05755 0.00000
58 2S 0.03384 0.00000 0.00000 -0.07890 0.00000
59 3S 0.05526 0.00000 0.00000 -0.69550 0.00000
60 4PX 0.00000 0.35600 0.00000 0.00000 -0.30046
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.01225 0.00000 0.00000 -0.16631 0.00000
63 5PX 0.00000 0.33504 0.00000 0.00000 -0.54066
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00286 0.00000 0.00000 -0.54251 0.00000
66 6D 0 0.01226 0.00000 0.00000 -0.00219 0.00000
67 6D+1 0.00000 0.00207 0.00000 0.00000 -0.01646
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00911 0.00000 0.00000 0.00257 0.00000
70 6D-2 0.00000 0.00000 0.02797 0.00000 0.00000
71 6 H 1S 0.04514 0.00000 0.00000 0.07145 0.00000
72 2S 0.02619 0.00000 0.00000 1.35035 0.00000
73 3PX 0.00000 0.01751 0.00000 0.00000 -0.01945
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
75 3PZ -0.00197 0.00000 0.00000 -0.02395 0.00000
76 7 H 1S -0.15078 0.00000 0.00000 0.01024 0.00000
77 2S -0.06774 0.00000 0.00000 0.69184 0.00000
78 3PX 0.00000 -0.00248 0.01400 0.00000 0.02188
79 3PY 0.00742 0.00000 0.00000 -0.01409 0.00000
80 3PZ 0.00073 0.00000 0.00000 0.00040 0.00000
81 8 H 1S -0.15078 0.00000 0.00000 0.01024 0.00000
82 2S -0.06774 0.00000 0.00000 0.69184 0.00000
83 3PX 0.00000 -0.00248 -0.01400 0.00000 0.02188
84 3PY -0.00742 0.00000 0.00000 0.01409 0.00000
85 3PZ 0.00073 0.00000 0.00000 0.00040 0.00000
86 9 H 1S 0.14260 0.00000 0.00000 0.03465 0.00000
87 2S 0.06143 0.00000 0.00000 0.38269 0.00000
88 3PX 0.00000 -0.01283 0.00859 0.00000 -0.00970
89 3PY 0.00231 0.00000 0.00000 -0.00155 0.00000
90 3PZ 0.01263 0.00000 0.00000 0.00252 0.00000
91 10 H 1S 0.14260 0.00000 0.00000 0.03465 0.00000
92 2S 0.06143 0.00000 0.00000 0.38269 0.00000
93 3PX 0.00000 -0.01283 -0.00859 0.00000 -0.00970
94 3PY -0.00231 0.00000 0.00000 0.00155 0.00000
95 3PZ 0.01263 0.00000 0.00000 0.00252 0.00000
21 22 23 24 25
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
Eigenvalues -- 0.23045 0.23082 0.24714 0.24950 0.25650
1 1 C 1S 0.03135 0.04390 0.00000 0.05470 -0.01506
2 2S -0.03450 -0.06895 0.00000 -0.07756 0.06715
3 3S -0.41572 -0.85362 0.00000 -0.60630 -0.71849
4 4PX 0.00000 0.00000 -0.20025 0.00000 0.00000
5 4PY -0.03117 -0.14728 0.00000 -0.06577 0.00732
6 4PZ -0.04858 -0.06928 0.00000 -0.05057 -0.00416
7 5PX 0.00000 0.00000 -0.52151 0.00000 0.00000
8 5PY -0.14180 -1.09297 0.00000 -0.86312 0.81983
9 5PZ -0.24671 -0.40820 0.00000 -0.38697 0.13800
10 6D 0 -0.00803 0.00888 0.00000 -0.00044 -0.01840
11 6D+1 0.00000 0.00000 -0.03604 0.00000 0.00000
12 6D-1 0.00132 -0.01256 0.00000 -0.01811 -0.00299
13 6D+2 -0.00501 0.00506 0.00000 -0.00556 0.01168
14 6D-2 0.00000 0.00000 0.00075 0.00000 0.00000
15 2 C 1S 0.03135 -0.04390 0.00000 0.05470 0.01506
16 2S -0.03450 0.06895 0.00000 -0.07756 -0.06715
17 3S -0.41572 0.85362 0.00000 -0.60630 0.71849
18 4PX 0.00000 0.00000 0.20025 0.00000 0.00000
19 4PY 0.03117 -0.14728 0.00000 0.06577 0.00732
20 4PZ -0.04858 0.06928 0.00000 -0.05057 0.00416
21 5PX 0.00000 0.00000 0.52151 0.00000 0.00000
22 5PY 0.14180 -1.09297 0.00000 0.86312 0.81983
23 5PZ -0.24671 0.40820 0.00000 -0.38697 -0.13800
24 6D 0 -0.00803 -0.00888 0.00000 -0.00044 0.01840
25 6D+1 0.00000 0.00000 0.03604 0.00000 0.00000
26 6D-1 -0.00132 -0.01256 0.00000 0.01811 -0.00299
27 6D+2 -0.00501 -0.00506 0.00000 -0.00556 -0.01168
28 6D-2 0.00000 0.00000 0.00075 0.00000 0.00000
29 3 C 1S 0.03454 0.00482 0.00000 -0.03137 0.05739
30 2S -0.02284 0.02630 0.00000 0.05017 -0.13380
31 3S -0.95607 -0.79812 0.00000 0.48379 0.10721
32 4PX 0.00000 0.00000 0.31992 0.00000 0.00000
33 4PY -0.09014 -0.02421 0.00000 0.05772 -0.04942
34 4PZ 0.11024 0.06007 0.00000 -0.05872 0.09283
35 5PX 0.00000 0.00000 0.81952 0.00000 0.00000
36 5PY -0.37708 0.25603 0.00000 0.50745 -1.06676
37 5PZ 0.40565 0.07409 0.00000 -0.54373 1.46333
38 6D 0 -0.00454 0.00022 0.00000 -0.00400 -0.00029
39 6D+1 0.00000 0.00000 -0.00678 0.00000 0.00000
40 6D-1 0.00586 0.00740 0.00000 -0.00830 0.01159
41 6D+2 0.00099 0.01010 0.00000 -0.00534 -0.01698
42 6D-2 0.00000 0.00000 0.01804 0.00000 0.00000
43 4 C 1S 0.03454 -0.00482 0.00000 -0.03137 -0.05739
44 2S -0.02284 -0.02630 0.00000 0.05017 0.13380
45 3S -0.95607 0.79812 0.00000 0.48379 -0.10721
46 4PX 0.00000 0.00000 -0.31992 0.00000 0.00000
47 4PY 0.09014 -0.02421 0.00000 -0.05772 -0.04942
48 4PZ 0.11024 -0.06007 0.00000 -0.05872 -0.09283
49 5PX 0.00000 0.00000 -0.81952 0.00000 0.00000
50 5PY 0.37708 0.25603 0.00000 -0.50745 -1.06676
51 5PZ 0.40565 -0.07409 0.00000 -0.54373 -1.46333
52 6D 0 -0.00454 -0.00022 0.00000 -0.00400 0.00029
53 6D+1 0.00000 0.00000 0.00678 0.00000 0.00000
54 6D-1 -0.00586 0.00740 0.00000 0.00830 0.01159
55 6D+2 0.00099 -0.01010 0.00000 -0.00534 0.01698
56 6D-2 0.00000 0.00000 0.01804 0.00000 0.00000
57 5 N 1S -0.04288 0.00000 0.00000 -0.04014 0.00000
58 2S 0.04420 0.00000 0.00000 0.10414 0.00000
59 3S 0.66980 0.00000 0.00000 0.08491 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.02788 0.00000 0.00000 -0.00473
62 4PZ 0.10789 0.00000 0.00000 -0.00273 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.03004 0.00000 0.00000 0.28698
65 5PZ 0.48420 0.00000 0.00000 0.32751 0.00000
66 6D 0 0.02286 0.00000 0.00000 0.00680 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00554 0.00000 0.00000 -0.01493
69 6D+2 0.00495 0.00000 0.00000 0.00862 0.00000
70 6D-2 0.00000 0.00000 -0.02823 0.00000 0.00000
71 6 H 1S -0.02331 0.00000 0.00000 -0.05951 0.00000
72 2S -1.00548 0.00000 0.00000 -0.60021 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00945 0.00000 0.00000 -0.01917
75 3PZ 0.02992 0.00000 0.00000 0.00715 0.00000
76 7 H 1S 0.02185 -0.00844 0.00000 0.02136 -0.02612
77 2S 0.63487 1.82030 0.00000 1.48885 -0.60727
78 3PX 0.00000 0.00000 -0.01542 0.00000 0.00000
79 3PY -0.00240 -0.02121 0.00000 -0.01066 -0.00489
80 3PZ -0.00387 -0.01015 0.00000 -0.00897 -0.00171
81 8 H 1S 0.02185 0.00844 0.00000 0.02136 0.02612
82 2S 0.63487 -1.82030 0.00000 1.48885 0.60727
83 3PX 0.00000 0.00000 0.01542 0.00000 0.00000
84 3PY 0.00240 -0.02121 0.00000 0.01066 -0.00489
85 3PZ -0.00387 0.01015 0.00000 -0.00897 0.00171
86 9 H 1S -0.01347 -0.01794 0.00000 -0.00922 0.02310
87 2S 1.20157 0.27591 0.00000 -1.12725 2.06756
88 3PX 0.00000 0.00000 0.02164 0.00000 0.00000
89 3PY -0.00925 -0.00988 0.00000 0.01197 -0.00529
90 3PZ 0.01589 0.00720 0.00000 -0.00902 0.01343
91 10 H 1S -0.01347 0.01794 0.00000 -0.00922 -0.02310
92 2S 1.20157 -0.27591 0.00000 -1.12725 -2.06756
93 3PX 0.00000 0.00000 -0.02164 0.00000 0.00000
94 3PY 0.00925 -0.00988 0.00000 -0.01197 -0.00529
95 3PZ 0.01589 -0.00720 0.00000 -0.00902 -0.01343
26 27 28 29 30
(A1)--V (B2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.39898 0.40022 0.45734 0.47707 0.57309
1 1 C 1S -0.00374 -0.03490 -0.06782 0.05658 0.00560
2 2S 0.01692 0.07405 -0.04651 -0.08007 0.20329
3 3S 0.38035 0.63654 2.87634 -2.59452 0.05714
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.08246 -0.11173 -0.03441 0.12806 -0.11477
6 4PZ -0.15487 0.00455 -0.11997 -0.07307 -0.12866
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.68221 -0.33264 -1.86153 0.65525 0.05333
9 5PZ -1.43676 0.74302 -0.97710 2.82359 -0.01889
10 6D 0 -0.00941 -0.00853 0.02169 -0.01299 -0.02153
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00704 0.02039 -0.03433 -0.05103 0.10949
13 6D+2 -0.01096 -0.00957 -0.01311 0.01237 -0.10446
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00374 0.03490 -0.06782 -0.05658 0.00560
16 2S 0.01692 -0.07405 -0.04651 0.08007 0.20329
17 3S 0.38035 -0.63654 2.87634 2.59452 0.05714
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.08246 -0.11173 0.03441 0.12806 0.11477
20 4PZ -0.15487 -0.00455 -0.11997 0.07307 -0.12866
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.68221 -0.33264 1.86153 0.65525 -0.05333
23 5PZ -1.43676 -0.74302 -0.97710 -2.82359 -0.01889
24 6D 0 -0.00941 0.00853 0.02169 0.01299 -0.02153
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00704 0.02039 0.03433 -0.05103 -0.10949
27 6D+2 -0.01096 0.00957 -0.01311 -0.01237 -0.10446
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.03089 -0.05446 0.04703 -0.04351 0.02042
30 2S -0.01091 0.02032 -0.06488 -0.05012 0.12911
31 3S -1.21191 2.07873 -1.94875 2.86075 -0.27032
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.05092 -0.15884 0.11329 0.11514 0.07716
34 4PZ -0.12299 0.02380 -0.02496 0.12870 0.12657
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.51813 -1.68676 -0.23518 0.74105 -0.22587
37 5PZ -0.65563 0.26052 -1.69254 2.81700 -0.32043
38 6D 0 -0.01019 0.02168 -0.02988 0.03461 0.08471
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.02156 -0.01172 0.03140 0.03105 -0.11488
41 6D+2 -0.00212 -0.01632 0.04663 -0.03112 -0.04239
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.03089 0.05446 0.04703 0.04351 0.02042
44 2S -0.01091 -0.02032 -0.06488 0.05012 0.12911
45 3S -1.21191 -2.07873 -1.94875 -2.86075 -0.27032
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.05092 -0.15884 -0.11329 0.11514 -0.07716
48 4PZ -0.12299 -0.02380 -0.02496 -0.12870 0.12657
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.51813 -1.68676 0.23518 0.74105 0.22587
51 5PZ -0.65563 -0.26052 -1.69254 -2.81700 -0.32043
52 6D 0 -0.01019 -0.02168 -0.02988 -0.03461 0.08471
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.02156 -0.01172 -0.03140 0.03105 0.11488
55 6D+2 -0.00212 0.01632 0.04663 0.03112 -0.04239
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.07580 0.00000 0.06771 0.00000 0.01568
58 2S 0.05524 0.00000 0.03584 0.00000 -0.05452
59 3S 1.70111 0.00000 -2.27265 0.00000 0.18501
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.24755 0.00000 -0.06379 0.00000
62 4PZ -0.17155 0.00000 0.08121 0.00000 0.01464
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.96318 0.00000 -0.48866 0.00000
65 5PZ -0.65239 0.00000 1.29710 0.00000 -0.16054
66 6D 0 0.03027 0.00000 -0.01675 0.00000 0.09498
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.00614 0.00000 0.06676 0.00000
69 6D+2 -0.00272 0.00000 0.04454 0.00000 -0.01538
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.10679 0.00000 -0.07036 0.00000 0.41897
72 2S 0.71545 0.00000 -0.51664 0.00000 -0.27675
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 -0.00414 0.00000 0.08385 0.00000
75 3PZ 0.02162 0.00000 -0.00900 0.00000 0.07133
76 7 H 1S 0.05185 0.09016 -0.10652 -0.09497 0.35791
77 2S -0.12528 -0.07329 0.98072 -0.77745 -0.20835
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.01270 0.00518 -0.00475 -0.01312 0.07051
80 3PZ -0.01838 0.01782 0.00633 -0.00950 0.04210
81 8 H 1S 0.05185 -0.09016 -0.10652 0.09497 0.35791
82 2S -0.12528 0.07329 0.98072 0.77745 -0.20835
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.01270 0.00518 0.00475 -0.01312 -0.07051
85 3PZ -0.01838 -0.01782 0.00633 0.00950 0.04210
86 9 H 1S -0.09593 0.05197 -0.08976 -0.05937 0.34952
87 2S -0.11466 0.66839 -0.48204 0.73416 -0.34790
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.01069 -0.00579 -0.03422 -0.00582 0.03024
90 3PZ 0.00690 -0.02013 0.00550 -0.01230 -0.06899
91 10 H 1S -0.09593 -0.05197 -0.08976 0.05937 0.34952
92 2S -0.11466 -0.66839 -0.48204 -0.73416 -0.34790
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.01069 -0.00579 0.03422 -0.00582 -0.03024
95 3PZ 0.00690 0.02013 0.00550 0.01230 -0.06899
31 32 33 34 35
(B2)--V (B1)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 0.62280 0.69661 0.69732 0.73090 0.73914
1 1 C 1S 0.08539 0.00000 -0.04879 -0.01769 0.00000
2 2S 0.01813 0.00000 -0.13781 -0.26077 0.00000
3 3S -2.71729 0.00000 1.19391 -0.46438 0.00000
4 4PX 0.00000 -0.53700 0.00000 0.00000 -0.59871
5 4PY 0.06498 0.00000 0.00634 0.10706 0.00000
6 4PZ -0.14619 0.00000 0.23715 0.25054 0.00000
7 5PX 0.00000 0.55700 0.00000 0.00000 0.70745
8 5PY 2.45953 0.00000 -1.03763 0.25926 0.00000
9 5PZ -0.33915 0.00000 -0.79136 -0.06653 0.00000
10 6D 0 0.01495 0.00000 -0.11916 -0.03220 0.00000
11 6D+1 0.00000 0.05231 0.00000 0.00000 0.04506
12 6D-1 0.02869 0.00000 0.02040 -0.01924 0.00000
13 6D+2 -0.02894 0.00000 0.01834 0.08986 0.00000
14 6D-2 0.00000 0.04872 0.00000 0.00000 0.07003
15 2 C 1S -0.08539 0.00000 -0.04879 0.01769 0.00000
16 2S -0.01813 0.00000 -0.13781 0.26077 0.00000
17 3S 2.71729 0.00000 1.19391 0.46438 0.00000
18 4PX 0.00000 -0.53700 0.00000 0.00000 0.59871
19 4PY 0.06498 0.00000 -0.00634 0.10706 0.00000
20 4PZ 0.14619 0.00000 0.23715 -0.25054 0.00000
21 5PX 0.00000 0.55700 0.00000 0.00000 -0.70745
22 5PY 2.45953 0.00000 1.03763 0.25926 0.00000
23 5PZ 0.33915 0.00000 -0.79136 0.06653 0.00000
24 6D 0 -0.01495 0.00000 -0.11916 0.03220 0.00000
25 6D+1 0.00000 0.05231 0.00000 0.00000 -0.04506
26 6D-1 0.02869 0.00000 -0.02040 -0.01924 0.00000
27 6D+2 0.02894 0.00000 0.01834 -0.08986 0.00000
28 6D-2 0.00000 -0.04872 0.00000 0.00000 0.07003
29 3 C 1S -0.09175 0.00000 0.03191 -0.08459 0.00000
30 2S 0.10009 0.00000 -0.21059 -0.03322 0.00000
31 3S 4.09995 0.00000 -0.64991 1.50066 0.00000
32 4PX 0.00000 -0.40530 0.00000 0.00000 -0.31446
33 4PY -0.03884 0.00000 -0.23538 -0.23087 0.00000
34 4PZ 0.05282 0.00000 -0.26999 -0.31129 0.00000
35 5PX 0.00000 0.26466 0.00000 0.00000 0.35041
36 5PY -3.16645 0.00000 0.35293 -0.84585 0.00000
37 5PZ 1.21480 0.00000 -0.27402 1.08501 0.00000
38 6D 0 -0.00735 0.00000 -0.00173 -0.03659 0.00000
39 6D+1 0.00000 -0.08979 0.00000 0.00000 -0.08816
40 6D-1 0.01920 0.00000 -0.04110 0.03254 0.00000
41 6D+2 -0.03959 0.00000 0.00083 0.11214 0.00000
42 6D-2 0.00000 0.04100 0.00000 0.00000 -0.03002
43 4 C 1S 0.09175 0.00000 0.03191 0.08459 0.00000
44 2S -0.10009 0.00000 -0.21059 0.03322 0.00000
45 3S -4.09995 0.00000 -0.64991 -1.50066 0.00000
46 4PX 0.00000 -0.40530 0.00000 0.00000 0.31446
47 4PY -0.03884 0.00000 0.23538 -0.23087 0.00000
48 4PZ -0.05282 0.00000 -0.26999 0.31129 0.00000
49 5PX 0.00000 0.26466 0.00000 0.00000 -0.35041
50 5PY -3.16645 0.00000 -0.35293 -0.84585 0.00000
51 5PZ -1.21480 0.00000 -0.27402 -1.08501 0.00000
52 6D 0 0.00735 0.00000 -0.00173 0.03659 0.00000
53 6D+1 0.00000 -0.08979 0.00000 0.00000 0.08816
54 6D-1 0.01920 0.00000 0.04110 0.03254 0.00000
55 6D+2 0.03959 0.00000 0.00083 -0.11214 0.00000
56 6D-2 0.00000 -0.04100 0.00000 0.00000 -0.03002
57 5 N 1S 0.00000 0.00000 0.07347 0.00000 0.00000
58 2S 0.00000 0.00000 -0.20844 0.00000 0.00000
59 3S 0.00000 0.00000 -0.88930 0.00000 0.00000
60 4PX 0.00000 -0.05488 0.00000 0.00000 0.00000
61 4PY 0.31214 0.00000 0.00000 -0.10625 0.00000
62 4PZ 0.00000 0.00000 -0.03572 0.00000 0.00000
63 5PX 0.00000 -0.18478 0.00000 0.00000 0.00000
64 5PY 1.83260 0.00000 0.00000 0.17795 0.00000
65 5PZ 0.00000 0.00000 0.87194 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.07091 0.00000 0.00000
67 6D+1 0.00000 0.04138 0.00000 0.00000 0.00000
68 6D-1 0.01339 0.00000 0.00000 -0.00023 0.00000
69 6D+2 0.00000 0.00000 0.00742 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 -0.04363
71 6 H 1S 0.00000 0.00000 0.40664 0.00000 0.00000
72 2S 0.00000 0.00000 -0.64804 0.00000 0.00000
73 3PX 0.00000 0.02432 0.00000 0.00000 0.00000
74 3PY 0.02407 0.00000 0.00000 -0.01754 0.00000
75 3PZ 0.00000 0.00000 0.15052 0.00000 0.00000
76 7 H 1S 0.22844 0.00000 -0.05888 -0.27735 0.00000
77 2S -0.79518 0.00000 0.52242 0.07850 0.00000
78 3PX 0.00000 -0.02145 0.00000 0.00000 0.00266
79 3PY 0.03478 0.00000 -0.01314 -0.06065 0.00000
80 3PZ 0.01611 0.00000 -0.02633 -0.02574 0.00000
81 8 H 1S -0.22844 0.00000 -0.05888 0.27735 0.00000
82 2S 0.79518 0.00000 0.52242 -0.07850 0.00000
83 3PX 0.00000 -0.02145 0.00000 0.00000 -0.00266
84 3PY 0.03478 0.00000 0.01314 -0.06065 0.00000
85 3PZ -0.01611 0.00000 -0.02633 0.02574 0.00000
86 9 H 1S -0.09057 0.00000 0.24239 -0.39664 0.00000
87 2S 1.13986 0.00000 -0.38487 0.80629 0.00000
88 3PX 0.00000 -0.00999 0.00000 0.00000 0.00511
89 3PY -0.01259 0.00000 0.02952 -0.08573 0.00000
90 3PZ 0.01217 0.00000 -0.02149 0.05945 0.00000
91 10 H 1S 0.09057 0.00000 0.24239 0.39664 0.00000
92 2S -1.13986 0.00000 -0.38487 -0.80629 0.00000
93 3PX 0.00000 -0.00999 0.00000 0.00000 -0.00511
94 3PY -0.01259 0.00000 -0.02952 -0.08573 0.00000
95 3PZ -0.01217 0.00000 -0.02149 -0.05945 0.00000
36 37 38 39 40
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 0.74999 0.76307 0.77922 0.78099 0.86242
1 1 C 1S -0.02539 -0.04700 0.00000 -0.04640 0.00000
2 2S -0.02402 -0.10619 0.00000 0.57948 0.00000
3 3S 0.58505 1.40884 0.00000 -0.74712 0.00000
4 4PX 0.00000 0.00000 -0.45404 0.00000 0.37956
5 4PY 0.21318 0.39141 0.00000 -0.32478 0.00000
6 4PZ -0.31601 -0.38104 0.00000 0.16793 0.00000
7 5PX 0.00000 0.00000 0.72306 0.00000 -0.78567
8 5PY -0.55486 -0.73084 0.00000 0.81376 0.00000
9 5PZ -0.04162 -0.65297 0.00000 -0.22358 0.00000
10 6D 0 -0.03020 0.00985 0.00000 0.10577 0.00000
11 6D+1 0.00000 0.00000 -0.06406 0.00000 0.07758
12 6D-1 -0.04586 -0.12781 0.00000 0.03890 0.00000
13 6D+2 -0.00167 0.04697 0.00000 0.12303 0.00000
14 6D-2 0.00000 0.00000 0.00004 0.00000 0.01894
15 2 C 1S -0.02539 0.04700 0.00000 -0.04640 0.00000
16 2S -0.02402 0.10619 0.00000 0.57948 0.00000
17 3S 0.58505 -1.40884 0.00000 -0.74712 0.00000
18 4PX 0.00000 0.00000 -0.45404 0.00000 -0.37956
19 4PY -0.21318 0.39141 0.00000 0.32478 0.00000
20 4PZ -0.31601 0.38104 0.00000 0.16793 0.00000
21 5PX 0.00000 0.00000 0.72306 0.00000 0.78567
22 5PY 0.55486 -0.73084 0.00000 -0.81376 0.00000
23 5PZ -0.04162 0.65297 0.00000 -0.22358 0.00000
24 6D 0 -0.03020 -0.00985 0.00000 0.10577 0.00000
25 6D+1 0.00000 0.00000 -0.06406 0.00000 -0.07758
26 6D-1 0.04586 -0.12781 0.00000 -0.03890 0.00000
27 6D+2 -0.00167 -0.04697 0.00000 0.12303 0.00000
28 6D-2 0.00000 0.00000 -0.00004 0.00000 0.01894
29 3 C 1S 0.05258 0.03514 0.00000 0.01037 0.00000
30 2S 0.25104 -0.15000 0.00000 0.20059 0.00000
31 3S -0.51394 -0.17134 0.00000 -0.01183 0.00000
32 4PX 0.00000 0.00000 0.54396 0.00000 -0.66827
33 4PY -0.36900 0.00281 0.00000 -0.12211 0.00000
34 4PZ 0.00993 -0.08206 0.00000 0.06139 0.00000
35 5PX 0.00000 0.00000 -0.71766 0.00000 1.33391
36 5PY 0.48152 -1.05202 0.00000 -0.02675 0.00000
37 5PZ -0.50660 -1.21162 0.00000 -0.15427 0.00000
38 6D 0 0.06963 0.00048 0.00000 0.07753 0.00000
39 6D+1 0.00000 0.00000 -0.01273 0.00000 0.03519
40 6D-1 -0.01373 0.04263 0.00000 -0.02263 0.00000
41 6D+2 -0.11546 -0.07956 0.00000 -0.06310 0.00000
42 6D-2 0.00000 0.00000 -0.10520 0.00000 -0.04616
43 4 C 1S 0.05258 -0.03514 0.00000 0.01037 0.00000
44 2S 0.25104 0.15000 0.00000 0.20059 0.00000
45 3S -0.51394 0.17134 0.00000 -0.01183 0.00000
46 4PX 0.00000 0.00000 0.54396 0.00000 0.66827
47 4PY 0.36900 0.00281 0.00000 0.12211 0.00000
48 4PZ 0.00993 0.08206 0.00000 0.06139 0.00000
49 5PX 0.00000 0.00000 -0.71766 0.00000 -1.33391
50 5PY -0.48152 -1.05202 0.00000 0.02675 0.00000
51 5PZ -0.50660 1.21162 0.00000 -0.15427 0.00000
52 6D 0 0.06963 -0.00048 0.00000 0.07753 0.00000
53 6D+1 0.00000 0.00000 -0.01273 0.00000 -0.03519
54 6D-1 0.01373 0.04263 0.00000 0.02263 0.00000
55 6D+2 -0.11546 0.07956 0.00000 -0.06310 0.00000
56 6D-2 0.00000 0.00000 0.10520 0.00000 -0.04616
57 5 N 1S -0.03760 0.00000 0.00000 0.03701 0.00000
58 2S 0.10299 0.00000 0.00000 -0.26538 0.00000
59 3S -0.52083 0.00000 0.00000 1.27396 0.00000
60 4PX 0.00000 0.00000 -0.10700 0.00000 0.00000
61 4PY 0.00000 0.10091 0.00000 0.00000 0.00000
62 4PZ 0.13112 0.00000 0.00000 0.14941 0.00000
63 5PX 0.00000 0.00000 -0.08774 0.00000 0.00000
64 5PY 0.00000 0.13058 0.00000 0.00000 0.00000
65 5PZ -0.11203 0.00000 0.00000 -0.51389 0.00000
66 6D 0 -0.08388 0.00000 0.00000 0.03786 0.00000
67 6D+1 0.00000 0.00000 0.04905 0.00000 0.00000
68 6D-1 0.00000 0.10276 0.00000 0.00000 0.00000
69 6D+2 0.06205 0.00000 0.00000 -0.15575 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.02967
71 6 H 1S -0.40673 0.00000 0.00000 0.19806 0.00000
72 2S 0.35556 0.00000 0.00000 0.03292 0.00000
73 3PX 0.00000 0.00000 0.04079 0.00000 0.00000
74 3PY 0.00000 0.10703 0.00000 0.00000 0.00000
75 3PZ -0.15425 0.00000 0.00000 0.06022 0.00000
76 7 H 1S -0.14916 -0.36450 0.00000 -0.40531 0.00000
77 2S 0.27140 0.71335 0.00000 0.21080 0.00000
78 3PX 0.00000 0.00000 -0.00897 0.00000 -0.00575
79 3PY -0.01383 -0.07306 0.00000 -0.08035 0.00000
80 3PZ -0.05443 -0.08008 0.00000 -0.01128 0.00000
81 8 H 1S -0.14916 0.36450 0.00000 -0.40531 0.00000
82 2S 0.27140 -0.71335 0.00000 0.21080 0.00000
83 3PX 0.00000 0.00000 -0.00897 0.00000 0.00575
84 3PY 0.01383 -0.07306 0.00000 0.08035 0.00000
85 3PZ -0.05443 0.08008 0.00000 -0.01128 0.00000
86 9 H 1S 0.31572 0.08772 0.00000 -0.03457 0.00000
87 2S -0.44809 -0.13386 0.00000 -0.13677 0.00000
88 3PX 0.00000 0.00000 0.00046 0.00000 0.00334
89 3PY 0.03883 -0.02262 0.00000 0.02014 0.00000
90 3PZ -0.08647 -0.04846 0.00000 -0.03136 0.00000
91 10 H 1S 0.31572 -0.08772 0.00000 -0.03457 0.00000
92 2S -0.44809 0.13386 0.00000 -0.13677 0.00000
93 3PX 0.00000 0.00000 0.00046 0.00000 -0.00334
94 3PY -0.03883 -0.02262 0.00000 -0.02014 0.00000
95 3PZ -0.08647 0.04846 0.00000 -0.03136 0.00000
41 42 43 44 45
(A1)--V (B2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 0.87840 0.88927 0.97862 0.98043 1.00483
1 1 C 1S -0.00460 0.00389 -0.01055 -0.01688 -0.01952
2 2S 0.13902 -0.26064 -0.11818 -0.58568 0.08715
3 3S -1.18996 0.15200 -0.86094 1.16813 -1.01628
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.10838 -0.25573 -0.36497 -0.45291 -0.18054
6 4PZ -0.37517 -0.30452 -0.18833 -0.17173 0.02142
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.61414 1.26483 1.79878 1.33971 1.13290
9 5PZ 1.74497 0.88837 1.22735 0.76497 -0.20495
10 6D 0 -0.15554 -0.14724 -0.11460 -0.10742 -0.00674
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.09548 0.06807 -0.10419 0.11522 0.03690
13 6D+2 -0.04159 -0.01227 0.00966 -0.05266 0.16025
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00460 -0.00389 0.01055 -0.01688 -0.01952
16 2S 0.13902 0.26064 0.11818 -0.58568 0.08715
17 3S -1.18996 -0.15200 0.86094 1.16813 -1.01628
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.10838 -0.25573 -0.36497 0.45291 0.18054
20 4PZ -0.37517 0.30452 0.18833 -0.17173 0.02142
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.61414 1.26483 1.79878 -1.33971 -1.13290
23 5PZ 1.74497 -0.88837 -1.22735 0.76497 -0.20495
24 6D 0 -0.15554 0.14724 0.11460 -0.10742 -0.00674
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.09548 0.06807 -0.10419 -0.11522 -0.03690
27 6D+2 -0.04159 0.01227 -0.00966 -0.05266 0.16025
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S -0.00656 0.01719 0.01406 0.00422 0.00405
30 2S 0.16074 -0.10646 -0.05698 -0.48238 0.15398
31 3S 1.08989 -0.08519 2.66960 1.47848 -0.78693
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.01512 -0.46835 0.37559 -0.14104 0.18961
34 4PZ -0.33515 -0.02048 -0.45024 0.04025 -0.39846
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.00003 1.52044 -2.09979 0.31209 -1.01929
37 5PZ 1.52685 -0.16558 2.54945 -0.12580 1.20610
38 6D 0 0.12036 0.17483 0.01623 0.07739 0.04082
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.22175 -0.02915 0.02349 -0.07384 0.05452
41 6D+2 -0.04337 0.12223 -0.13600 0.00657 0.06832
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S -0.00656 -0.01719 -0.01406 0.00422 0.00405
44 2S 0.16074 0.10646 0.05698 -0.48238 0.15398
45 3S 1.08989 0.08519 -2.66960 1.47848 -0.78693
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.01512 -0.46835 0.37559 0.14104 -0.18961
48 4PZ -0.33515 0.02048 0.45024 0.04025 -0.39846
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00003 1.52044 -2.09979 -0.31209 1.01929
51 5PZ 1.52685 0.16558 -2.54945 -0.12580 1.20610
52 6D 0 0.12036 -0.17483 -0.01623 0.07739 0.04082
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.22175 -0.02915 0.02349 0.07384 -0.05452
55 6D+2 -0.04337 -0.12223 0.13600 0.00657 0.06832
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.02371 0.00000 0.00000 0.00757 -0.01017
58 2S -0.05181 0.00000 0.00000 -0.13543 0.01361
59 3S -0.22047 0.00000 0.00000 0.39280 0.88828
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.07169 0.02530 0.00000 0.00000
62 4PZ -0.27052 0.00000 0.00000 0.15970 0.58281
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.22799 -0.38514 0.00000 0.00000
65 5PZ 0.25509 0.00000 0.00000 -0.38642 -1.10305
66 6D 0 0.10439 0.00000 0.00000 0.00825 -0.09306
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.00768 -0.04209 0.00000 0.00000
69 6D+2 0.04562 0.00000 0.00000 -0.00529 -0.03915
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.34640 0.00000 0.00000 -0.09395 -0.20801
72 2S -0.86187 0.00000 0.00000 0.10734 1.02776
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.08366 -0.01194 0.00000 0.00000
75 3PZ 0.15665 0.00000 0.00000 -0.06740 -0.26432
76 7 H 1S -0.10678 -0.12398 -0.11474 -0.13727 0.12606
77 2S -0.50620 -1.16229 -1.11622 -1.39143 -0.43797
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY 0.02032 0.11135 0.08513 0.17296 0.00946
80 3PZ 0.02815 0.00023 0.01958 0.06995 -0.02789
81 8 H 1S -0.10678 0.12398 0.11474 -0.13727 0.12606
82 2S -0.50620 1.16229 1.11622 -1.39143 -0.43797
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY -0.02032 0.11135 0.08513 -0.17296 -0.00946
85 3PZ 0.02815 -0.00023 -0.01958 0.06995 -0.02789
86 9 H 1S -0.10294 0.05418 0.13018 -0.13492 0.24970
87 2S 0.98258 -0.83963 1.53704 -0.56574 1.03968
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY -0.06030 0.02265 -0.05928 0.04812 -0.07560
90 3PZ 0.07019 -0.09249 0.07598 -0.06870 0.08360
91 10 H 1S -0.10294 -0.05418 -0.13018 -0.13492 0.24970
92 2S 0.98258 0.83963 -1.53704 -0.56574 1.03968
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.06030 0.02265 -0.05928 -0.04812 0.07560
95 3PZ 0.07019 0.09249 -0.07598 -0.06870 0.08360
46 47 48 49 50
(B1)--V (B2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 1.06363 1.07734 1.08977 1.13150 1.14630
1 1 C 1S 0.00000 -0.00939 0.00000 -0.00278 0.01654
2 2S 0.00000 -0.84705 0.00000 0.08346 0.74635
3 3S 0.00000 3.92142 0.00000 -1.19549 -3.74187
4 4PX 0.08545 0.00000 0.13217 0.00000 0.00000
5 4PY 0.00000 -0.12465 0.00000 -0.18089 0.12264
6 4PZ 0.00000 0.08108 0.00000 0.15619 -0.14225
7 5PX -0.51815 0.00000 -0.23575 0.00000 0.00000
8 5PY 0.00000 -0.10483 0.00000 2.90128 0.33491
9 5PZ 0.00000 -0.68378 0.00000 -1.28415 1.58859
10 6D 0 0.00000 0.07087 0.00000 0.10343 -0.10426
11 6D+1 -0.05058 0.00000 0.08444 0.00000 0.00000
12 6D-1 0.00000 0.00520 0.00000 0.20640 -0.10300
13 6D+2 0.00000 0.00462 0.00000 0.16688 0.05262
14 6D-2 0.00137 0.00000 0.34594 0.00000 0.00000
15 2 C 1S 0.00000 0.00939 0.00000 0.00278 0.01654
16 2S 0.00000 0.84705 0.00000 -0.08346 0.74635
17 3S 0.00000 -3.92142 0.00000 1.19549 -3.74187
18 4PX 0.08545 0.00000 0.13217 0.00000 0.00000
19 4PY 0.00000 -0.12465 0.00000 -0.18089 -0.12264
20 4PZ 0.00000 -0.08108 0.00000 -0.15619 -0.14225
21 5PX -0.51815 0.00000 -0.23575 0.00000 0.00000
22 5PY 0.00000 -0.10483 0.00000 2.90128 -0.33491
23 5PZ 0.00000 0.68378 0.00000 1.28415 1.58859
24 6D 0 0.00000 -0.07087 0.00000 -0.10343 -0.10426
25 6D+1 -0.05058 0.00000 0.08444 0.00000 0.00000
26 6D-1 0.00000 0.00520 0.00000 0.20640 0.10300
27 6D+2 0.00000 -0.00462 0.00000 -0.16688 0.05262
28 6D-2 -0.00137 0.00000 -0.34594 0.00000 0.00000
29 3 C 1S 0.00000 -0.00971 0.00000 -0.00296 -0.02129
30 2S 0.00000 -0.51635 0.00000 0.21434 -0.93590
31 3S 0.00000 0.90623 0.00000 1.36471 3.77473
32 4PX -0.12506 0.00000 0.15344 0.00000 0.00000
33 4PY 0.00000 0.20413 0.00000 0.17222 -0.10021
34 4PZ 0.00000 0.33025 0.00000 0.17883 -0.01096
35 5PX 0.19366 0.00000 -0.01323 0.00000 0.00000
36 5PY 0.00000 -1.39709 0.00000 -2.49844 0.82496
37 5PZ 0.00000 -2.53684 0.00000 -0.30722 1.10129
38 6D 0 0.00000 -0.23061 0.00000 -0.00581 0.14994
39 6D+1 0.08407 0.00000 -0.24525 0.00000 0.00000
40 6D-1 0.00000 -0.04248 0.00000 -0.05135 0.06363
41 6D+2 0.00000 -0.06336 0.00000 -0.08794 0.12109
42 6D-2 -0.09964 0.00000 0.17013 0.00000 0.00000
43 4 C 1S 0.00000 0.00971 0.00000 0.00296 -0.02129
44 2S 0.00000 0.51635 0.00000 -0.21434 -0.93590
45 3S 0.00000 -0.90623 0.00000 -1.36471 3.77473
46 4PX -0.12506 0.00000 0.15344 0.00000 0.00000
47 4PY 0.00000 0.20413 0.00000 0.17222 0.10021
48 4PZ 0.00000 -0.33025 0.00000 -0.17883 -0.01096
49 5PX 0.19366 0.00000 -0.01323 0.00000 0.00000
50 5PY 0.00000 -1.39709 0.00000 -2.49844 -0.82496
51 5PZ 0.00000 2.53684 0.00000 0.30722 1.10129
52 6D 0 0.00000 0.23061 0.00000 0.00581 0.14994
53 6D+1 0.08407 0.00000 -0.24525 0.00000 0.00000
54 6D-1 0.00000 -0.04248 0.00000 -0.05135 -0.06363
55 6D+2 0.00000 0.06336 0.00000 0.08794 0.12109
56 6D-2 0.09964 0.00000 -0.17013 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00000 0.00000 -0.01198
58 2S 0.00000 0.00000 0.00000 0.00000 0.25889
59 3S 0.00000 0.00000 0.00000 0.00000 0.08401
60 4PX -0.96277 0.00000 -0.21513 0.00000 0.00000
61 4PY 0.00000 0.17199 0.00000 -0.63937 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.19167
63 5PX 1.34230 0.00000 0.49248 0.00000 0.00000
64 5PY 0.00000 -0.82687 0.00000 2.57176 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 -1.04225
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.03405
67 6D+1 0.01745 0.00000 0.13768 0.00000 0.00000
68 6D-1 0.00000 0.04766 0.00000 -0.09263 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 -0.03683
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.21715
72 2S 0.00000 0.00000 0.00000 0.00000 0.24234
73 3PX 0.04418 0.00000 0.18400 0.00000 0.00000
74 3PY 0.00000 0.00386 0.00000 0.00845 0.00000
75 3PZ 0.00000 0.00000 0.00000 0.00000 -0.12687
76 7 H 1S 0.00000 -0.11868 0.00000 -0.51841 0.12484
77 2S 0.00000 -0.41982 0.00000 -0.62962 0.16995
78 3PX -0.07955 0.00000 0.11483 0.00000 0.00000
79 3PY 0.00000 0.11719 0.00000 -0.06789 -0.12821
80 3PZ 0.00000 0.05507 0.00000 0.00641 -0.01638
81 8 H 1S 0.00000 0.11868 0.00000 0.51841 0.12484
82 2S 0.00000 0.41982 0.00000 0.62962 0.16995
83 3PX -0.07955 0.00000 0.11483 0.00000 0.00000
84 3PY 0.00000 0.11719 0.00000 -0.06789 0.12821
85 3PZ 0.00000 -0.05507 0.00000 -0.00641 -0.01638
86 9 H 1S 0.00000 -0.24989 0.00000 0.16646 -0.13334
87 2S 0.00000 -0.69641 0.00000 0.33953 -0.34371
88 3PX -0.04286 0.00000 0.13792 0.00000 0.00000
89 3PY 0.00000 0.04160 0.00000 -0.00708 0.08154
90 3PZ 0.00000 -0.04955 0.00000 -0.02144 -0.09320
91 10 H 1S 0.00000 0.24989 0.00000 -0.16646 -0.13334
92 2S 0.00000 0.69641 0.00000 -0.33953 -0.34371
93 3PX -0.04286 0.00000 0.13792 0.00000 0.00000
94 3PY 0.00000 0.04160 0.00000 -0.00708 -0.08154
95 3PZ 0.00000 0.04955 0.00000 0.02144 -0.09320
51 52 53 54 55
(B1)--V (A1)--V (B2)--V (A2)--V (A2)--V
Eigenvalues -- 1.24208 1.25087 1.27913 1.29931 1.33503
1 1 C 1S 0.00000 0.01505 -0.00699 0.00000 0.00000
2 2S 0.00000 -0.13164 -0.65339 0.00000 0.00000
3 3S 0.00000 -0.90321 0.08356 0.00000 0.00000
4 4PX -0.09504 0.00000 0.00000 0.07977 0.13660
5 4PY 0.00000 0.06279 0.20419 0.00000 0.00000
6 4PZ 0.00000 -0.08357 0.19353 0.00000 0.00000
7 5PX -0.01544 0.00000 0.00000 -0.08238 -0.26610
8 5PY 0.00000 2.26046 -0.18968 0.00000 0.00000
9 5PZ 0.00000 0.84547 -0.51908 0.00000 0.00000
10 6D 0 0.00000 0.02165 -0.01476 0.00000 0.00000
11 6D+1 -0.29330 0.00000 0.00000 0.43261 -0.08191
12 6D-1 0.00000 -0.15733 0.03502 0.00000 0.00000
13 6D+2 0.00000 0.07390 0.10379 0.00000 0.00000
14 6D-2 0.01499 0.00000 0.00000 -0.08881 0.45781
15 2 C 1S 0.00000 0.01505 0.00699 0.00000 0.00000
16 2S 0.00000 -0.13164 0.65339 0.00000 0.00000
17 3S 0.00000 -0.90321 -0.08356 0.00000 0.00000
18 4PX -0.09504 0.00000 0.00000 -0.07977 -0.13660
19 4PY 0.00000 -0.06279 0.20419 0.00000 0.00000
20 4PZ 0.00000 -0.08357 -0.19353 0.00000 0.00000
21 5PX -0.01544 0.00000 0.00000 0.08238 0.26610
22 5PY 0.00000 -2.26046 -0.18968 0.00000 0.00000
23 5PZ 0.00000 0.84547 0.51908 0.00000 0.00000
24 6D 0 0.00000 0.02165 0.01476 0.00000 0.00000
25 6D+1 -0.29330 0.00000 0.00000 -0.43261 0.08191
26 6D-1 0.00000 0.15733 0.03502 0.00000 0.00000
27 6D+2 0.00000 0.07390 -0.10379 0.00000 0.00000
28 6D-2 -0.01499 0.00000 0.00000 -0.08881 0.45781
29 3 C 1S 0.00000 -0.01812 -0.01575 0.00000 0.00000
30 2S 0.00000 -0.24993 0.31915 0.00000 0.00000
31 3S 0.00000 0.66722 -0.20514 0.00000 0.00000
32 4PX 0.02953 0.00000 0.00000 0.15951 0.04236
33 4PY 0.00000 0.25593 -0.07569 0.00000 0.00000
34 4PZ 0.00000 0.05988 -0.00830 0.00000 0.00000
35 5PX -0.01056 0.00000 0.00000 -0.08295 -0.08190
36 5PY 0.00000 -1.52466 -1.33799 0.00000 0.00000
37 5PZ 0.00000 1.55830 2.08846 0.00000 0.00000
38 6D 0 0.00000 0.05156 -0.01734 0.00000 0.00000
39 6D+1 0.19469 0.00000 0.00000 -0.26963 -0.09721
40 6D-1 0.00000 -0.13734 -0.20648 0.00000 0.00000
41 6D+2 0.00000 0.11864 0.03097 0.00000 0.00000
42 6D-2 0.40591 0.00000 0.00000 -0.02990 0.09284
43 4 C 1S 0.00000 -0.01812 0.01575 0.00000 0.00000
44 2S 0.00000 -0.24993 -0.31915 0.00000 0.00000
45 3S 0.00000 0.66722 0.20514 0.00000 0.00000
46 4PX 0.02953 0.00000 0.00000 -0.15951 -0.04236
47 4PY 0.00000 -0.25593 -0.07569 0.00000 0.00000
48 4PZ 0.00000 0.05988 0.00830 0.00000 0.00000
49 5PX -0.01056 0.00000 0.00000 0.08295 0.08190
50 5PY 0.00000 1.52466 -1.33799 0.00000 0.00000
51 5PZ 0.00000 1.55830 -2.08846 0.00000 0.00000
52 6D 0 0.00000 0.05156 0.01734 0.00000 0.00000
53 6D+1 0.19469 0.00000 0.00000 0.26963 0.09721
54 6D-1 0.00000 0.13734 -0.20648 0.00000 0.00000
55 6D+2 0.00000 0.11864 -0.03097 0.00000 0.00000
56 6D-2 -0.40591 0.00000 0.00000 -0.02990 0.09284
57 5 N 1S 0.00000 -0.03043 0.00000 0.00000 0.00000
58 2S 0.00000 0.21717 0.00000 0.00000 0.00000
59 3S 0.00000 1.31218 0.00000 0.00000 0.00000
60 4PX 0.00219 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.16119 0.00000 0.00000
62 4PZ 0.00000 -0.25574 0.00000 0.00000 0.00000
63 5PX 0.13572 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.11012 0.00000 0.00000
65 5PZ 0.00000 -0.31630 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.05797 0.00000 0.00000 0.00000
67 6D+1 0.04278 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.06925 0.00000 0.00000
69 6D+2 0.00000 -0.03437 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.17989 -0.16394
71 6 H 1S 0.00000 0.04953 0.00000 0.00000 0.00000
72 2S 0.00000 -0.06326 0.00000 0.00000 0.00000
73 3PX 0.15689 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 0.06406 0.00000 0.00000
75 3PZ 0.00000 0.06216 0.00000 0.00000 0.00000
76 7 H 1S 0.00000 -0.60860 0.08464 0.00000 0.00000
77 2S 0.00000 -0.82087 0.10818 0.00000 0.00000
78 3PX -0.15444 0.00000 0.00000 0.07129 0.32305
79 3PY 0.00000 -0.07818 0.02666 0.00000 0.00000
80 3PZ 0.00000 -0.08067 -0.06207 0.00000 0.00000
81 8 H 1S 0.00000 -0.60860 -0.08464 0.00000 0.00000
82 2S 0.00000 -0.82087 -0.10818 0.00000 0.00000
83 3PX -0.15444 0.00000 0.00000 -0.07129 -0.32305
84 3PY 0.00000 0.07818 0.02666 0.00000 0.00000
85 3PZ 0.00000 -0.08067 0.06207 0.00000 0.00000
86 9 H 1S 0.00000 0.59227 0.81120 0.00000 0.00000
87 2S 0.00000 0.71595 0.96056 0.00000 0.00000
88 3PX 0.07583 0.00000 0.00000 0.22878 0.07323
89 3PY 0.00000 -0.00922 0.11934 0.00000 0.00000
90 3PZ 0.00000 -0.11238 -0.03343 0.00000 0.00000
91 10 H 1S 0.00000 0.59227 -0.81120 0.00000 0.00000
92 2S 0.00000 0.71595 -0.96056 0.00000 0.00000
93 3PX 0.07583 0.00000 0.00000 -0.22878 -0.07323
94 3PY 0.00000 0.00922 0.11934 0.00000 0.00000
95 3PZ 0.00000 -0.11238 0.03343 0.00000 0.00000
56 57 58 59 60
(B2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.35751 1.37407 1.46721 1.55401 1.57014
1 1 C 1S -0.01737 0.00000 0.01896 0.00468 0.06656
2 2S 0.06203 0.00000 0.42312 0.22096 0.81544
3 3S -1.54797 0.00000 -0.25381 -1.28454 -7.53734
4 4PX 0.00000 0.01591 0.00000 0.00000 0.00000
5 4PY 0.08632 0.00000 -0.25455 0.10021 -0.12230
6 4PZ -0.07290 0.00000 0.03296 -0.01438 0.20993
7 5PX 0.00000 -0.14455 0.00000 0.00000 0.00000
8 5PY -0.73146 0.00000 -0.62940 0.55572 4.13208
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13 6D+2 0.09117 0.00000 0.02261 -0.28845 0.02858
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15 2 C 1S 0.01737 0.00000 0.01896 0.00468 -0.06656
16 2S -0.06203 0.00000 0.42312 0.22096 -0.81544
17 3S 1.54797 0.00000 -0.25381 -1.28454 7.53734
18 4PX 0.00000 0.01591 0.00000 0.00000 0.00000
19 4PY 0.08632 0.00000 0.25455 -0.10021 -0.12230
20 4PZ 0.07290 0.00000 0.03296 -0.01438 -0.20993
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22 5PY -0.73146 0.00000 0.62940 -0.55572 4.13208
23 5PZ 1.30766 0.00000 -0.80093 0.19213 -2.63708
24 6D 0 0.17779 0.00000 0.07612 -0.06878 0.10821
25 6D+1 0.00000 -0.12204 0.00000 0.00000 0.00000
26 6D-1 0.19813 0.00000 0.08656 -0.18649 -0.28555
27 6D+2 -0.09117 0.00000 0.02261 -0.28845 -0.02858
28 6D-2 0.00000 -0.26259 0.00000 0.00000 0.00000
29 3 C 1S -0.00438 0.00000 0.00399 -0.02667 -0.11109
30 2S -0.66981 0.00000 -0.14762 -0.24677 -1.24668
31 3S 1.20490 0.00000 -0.52250 0.96974 12.31786
32 4PX 0.00000 -0.11475 0.00000 0.00000 0.00000
33 4PY 0.18975 0.00000 -0.10529 0.09970 -0.04202
34 4PZ -0.16238 0.00000 -0.08171 -0.14513 0.01753
35 5PX 0.00000 0.19807 0.00000 0.00000 0.00000
36 5PY -0.69838 0.00000 -0.19000 -0.01269 -4.31776
37 5PZ 0.12637 0.00000 0.22355 0.47792 5.60998
38 6D 0 -0.09244 0.00000 -0.03260 0.23864 0.05840
39 6D+1 0.00000 0.21427 0.00000 0.00000 0.00000
40 6D-1 0.00912 0.00000 0.12447 -0.23677 -0.22266
41 6D+2 -0.01132 0.00000 0.13519 -0.05746 -0.10769
42 6D-2 0.00000 -0.16605 0.00000 0.00000 0.00000
43 4 C 1S 0.00438 0.00000 0.00399 -0.02667 0.11109
44 2S 0.66981 0.00000 -0.14762 -0.24677 1.24668
45 3S -1.20490 0.00000 -0.52250 0.96974 -12.31786
46 4PX 0.00000 -0.11475 0.00000 0.00000 0.00000
47 4PY 0.18975 0.00000 0.10529 -0.09970 -0.04202
48 4PZ 0.16238 0.00000 -0.08171 -0.14513 -0.01753
49 5PX 0.00000 0.19807 0.00000 0.00000 0.00000
50 5PY -0.69838 0.00000 0.19000 0.01269 -4.31776
51 5PZ -0.12637 0.00000 0.22355 0.47792 -5.60998
52 6D 0 0.09244 0.00000 -0.03260 0.23864 -0.05840
53 6D+1 0.00000 0.21427 0.00000 0.00000 0.00000
54 6D-1 0.00912 0.00000 -0.12447 0.23677 -0.22266
55 6D+2 0.01132 0.00000 0.13519 -0.05746 0.10769
56 6D-2 0.00000 0.16605 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00835 -0.02286 0.00000
58 2S 0.00000 0.00000 -0.48042 -0.93583 0.00000
59 3S 0.00000 0.00000 0.93793 2.46314 0.00000
60 4PX 0.00000 0.21616 0.00000 0.00000 0.00000
61 4PY -0.49558 0.00000 0.00000 0.00000 0.01709
62 4PZ 0.00000 0.00000 -0.28971 -0.02289 0.00000
63 5PX 0.00000 -0.16535 0.00000 0.00000 0.00000
64 5PY 2.02975 0.00000 0.00000 0.00000 0.62272
65 5PZ 0.00000 0.00000 2.16904 0.61124 0.00000
66 6D 0 0.00000 0.00000 -0.15178 0.08197 0.00000
67 6D+1 0.00000 0.19676 0.00000 0.00000 0.00000
68 6D-1 -0.00887 0.00000 0.00000 0.00000 -0.12317
69 6D+2 0.00000 0.00000 -0.05850 0.02092 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.00000 -0.98380 -0.75445 0.00000
72 2S 0.00000 0.00000 -0.53826 -0.38054 0.00000
73 3PX 0.00000 0.45844 0.00000 0.00000 0.00000
74 3PY 0.28468 0.00000 0.00000 0.00000 0.01780
75 3PZ 0.00000 0.00000 0.17698 0.04683 0.00000
76 7 H 1S 0.58493 0.00000 0.50036 -0.34504 -0.30871
77 2S 0.64171 0.00000 0.33199 0.05238 -1.11249
78 3PX 0.00000 0.12383 0.00000 0.00000 0.00000
79 3PY 0.07655 0.00000 0.15900 -0.06008 -0.16693
80 3PZ -0.01979 0.00000 -0.10356 -0.15376 -0.06497
81 8 H 1S -0.58493 0.00000 0.50036 -0.34504 0.30871
82 2S -0.64171 0.00000 0.33199 0.05238 1.11249
83 3PX 0.00000 0.12383 0.00000 0.00000 0.00000
84 3PY 0.07655 0.00000 -0.15900 0.06008 -0.16693
85 3PZ 0.01979 0.00000 -0.10356 -0.15376 0.06497
86 9 H 1S -0.07014 0.00000 0.34919 -0.38268 0.36206
87 2S 0.03574 0.00000 0.06937 0.18426 1.53417
88 3PX 0.00000 -0.24943 0.00000 0.00000 0.00000
89 3PY 0.01529 0.00000 0.01310 -0.07769 0.16736
90 3PZ 0.03120 0.00000 -0.08070 0.06091 -0.23301
91 10 H 1S 0.07014 0.00000 0.34919 -0.38268 -0.36206
92 2S -0.03574 0.00000 0.06937 0.18426 -1.53417
93 3PX 0.00000 -0.24943 0.00000 0.00000 0.00000
94 3PY 0.01529 0.00000 -0.01310 0.07769 0.16736
95 3PZ -0.03120 0.00000 -0.08070 0.06091 0.23301
61 62 63 64 65
(A1)--V (A2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 1.69997 1.76393 1.76881 1.76924 1.79826
1 1 C 1S 0.03939 0.00000 0.00015 0.00711 0.00000
2 2S 0.13578 0.00000 0.01134 0.35421 0.00000
3 3S -2.94518 0.00000 1.45844 -0.60300 0.00000
4 4PX 0.00000 -0.06299 0.00000 0.00000 -0.19052
5 4PY 0.22315 0.00000 -0.05328 -0.06713 0.00000
6 4PZ -0.19795 0.00000 0.04912 -0.18103 0.00000
7 5PX 0.00000 -0.48113 0.00000 0.00000 -0.64837
8 5PY 1.91211 0.00000 -0.62516 0.58564 0.00000
9 5PZ 0.26962 0.00000 0.82828 0.72830 0.00000
10 6D 0 -0.10278 0.00000 -0.23675 -0.20581 0.00000
11 6D+1 0.00000 0.31952 0.00000 0.00000 0.11412
12 6D-1 0.31663 0.00000 -0.11756 -0.07207 0.00000
13 6D+2 0.55298 0.00000 -0.21379 0.11522 0.00000
14 6D-2 0.00000 0.00702 0.00000 0.00000 0.18832
15 2 C 1S 0.03939 0.00000 -0.00015 0.00711 0.00000
16 2S 0.13578 0.00000 -0.01134 0.35421 0.00000
17 3S -2.94518 0.00000 -1.45844 -0.60300 0.00000
18 4PX 0.00000 0.06299 0.00000 0.00000 -0.19052
19 4PY -0.22315 0.00000 -0.05328 0.06713 0.00000
20 4PZ -0.19795 0.00000 -0.04912 -0.18103 0.00000
21 5PX 0.00000 0.48113 0.00000 0.00000 -0.64837
22 5PY -1.91211 0.00000 -0.62516 -0.58564 0.00000
23 5PZ 0.26962 0.00000 -0.82828 0.72830 0.00000
24 6D 0 -0.10278 0.00000 0.23675 -0.20581 0.00000
25 6D+1 0.00000 -0.31952 0.00000 0.00000 0.11412
26 6D-1 -0.31663 0.00000 -0.11756 0.07207 0.00000
27 6D+2 0.55298 0.00000 0.21379 0.11522 0.00000
28 6D-2 0.00000 0.00702 0.00000 0.00000 -0.18832
29 3 C 1S 0.00098 0.00000 0.00524 0.00761 0.00000
30 2S 0.20937 0.00000 0.47054 0.04122 0.00000
31 3S 1.18800 0.00000 -0.92509 0.45054 0.00000
32 4PX 0.00000 0.15673 0.00000 0.00000 0.07751
33 4PY -0.05194 0.00000 0.06041 0.16293 0.00000
34 4PZ 0.15095 0.00000 0.27667 0.14382 0.00000
35 5PX 0.00000 0.86238 0.00000 0.00000 0.31101
36 5PY -0.01690 0.00000 0.71217 -0.40530 0.00000
37 5PZ 0.61107 0.00000 -1.28490 -0.05337 0.00000
38 6D 0 0.05719 0.00000 -0.09733 -0.22679 0.00000
39 6D+1 0.00000 0.19193 0.00000 0.00000 0.36706
40 6D-1 -0.02553 0.00000 -0.03616 -0.09675 0.00000
41 6D+2 0.25825 0.00000 0.01128 -0.03734 0.00000
42 6D-2 0.00000 -0.33819 0.00000 0.00000 0.20868
43 4 C 1S 0.00098 0.00000 -0.00524 0.00761 0.00000
44 2S 0.20937 0.00000 -0.47054 0.04122 0.00000
45 3S 1.18800 0.00000 0.92509 0.45054 0.00000
46 4PX 0.00000 -0.15673 0.00000 0.00000 0.07751
47 4PY 0.05194 0.00000 0.06041 -0.16293 0.00000
48 4PZ 0.15095 0.00000 -0.27667 0.14382 0.00000
49 5PX 0.00000 -0.86238 0.00000 0.00000 0.31101
50 5PY 0.01690 0.00000 0.71217 0.40530 0.00000
51 5PZ 0.61107 0.00000 1.28490 -0.05337 0.00000
52 6D 0 0.05719 0.00000 0.09733 -0.22679 0.00000
53 6D+1 0.00000 -0.19193 0.00000 0.00000 0.36706
54 6D-1 0.02553 0.00000 -0.03616 0.09675 0.00000
55 6D+2 0.25825 0.00000 -0.01128 -0.03734 0.00000
56 6D-2 0.00000 -0.33819 0.00000 0.00000 -0.20868
57 5 N 1S -0.09601 0.00000 0.00000 0.00446 0.00000
58 2S -0.81617 0.00000 0.00000 -0.29541 0.00000
59 3S 5.10421 0.00000 0.00000 0.62508 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 -0.13589
61 4PY 0.00000 0.00000 -0.17103 0.00000 0.00000
62 4PZ -0.04983 0.00000 0.00000 0.11791 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.95812
64 5PY 0.00000 0.00000 -0.91059 0.00000 0.00000
65 5PZ -1.97840 0.00000 0.00000 -0.65138 0.00000
66 6D 0 -0.05529 0.00000 0.00000 -0.00943 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.10265
68 6D-1 0.00000 0.00000 -0.05114 0.00000 0.00000
69 6D+2 0.20889 0.00000 0.00000 0.04580 0.00000
70 6D-2 0.00000 0.07996 0.00000 0.00000 0.00000
71 6 H 1S 0.07693 0.00000 0.00000 0.17049 0.00000
72 2S 0.19613 0.00000 0.00000 -0.01956 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 -0.61415
74 3PY 0.00000 0.00000 0.07734 0.00000 0.00000
75 3PZ 0.28086 0.00000 0.00000 -0.00829 0.00000
76 7 H 1S 0.00874 0.00000 -0.22710 -0.09338 0.00000
77 2S -0.43644 0.00000 0.00927 -0.23308 0.00000
78 3PX 0.00000 0.31607 0.00000 0.00000 0.43593
79 3PY -0.10096 0.00000 0.16326 0.15085 0.00000
80 3PZ 0.03368 0.00000 -0.52686 -0.31712 0.00000
81 8 H 1S 0.00874 0.00000 0.22710 -0.09338 0.00000
82 2S -0.43644 0.00000 -0.00927 -0.23308 0.00000
83 3PX 0.00000 -0.31607 0.00000 0.00000 0.43593
84 3PY 0.10096 0.00000 0.16326 -0.15085 0.00000
85 3PZ 0.03368 0.00000 0.52686 -0.31712 0.00000
86 9 H 1S 0.00188 0.00000 -0.27573 0.00367 0.00000
87 2S 0.07002 0.00000 -0.36632 0.04353 0.00000
88 3PX 0.00000 -0.48581 0.00000 0.00000 -0.12494
89 3PY -0.04159 0.00000 0.14765 0.37986 0.00000
90 3PZ -0.04455 0.00000 0.16610 0.28621 0.00000
91 10 H 1S 0.00188 0.00000 0.27573 0.00367 0.00000
92 2S 0.07002 0.00000 0.36632 0.04353 0.00000
93 3PX 0.00000 0.48581 0.00000 0.00000 -0.12494
94 3PY 0.04159 0.00000 0.14765 -0.37986 0.00000
95 3PZ -0.04455 0.00000 -0.16610 0.28621 0.00000
66 67 68 69 70
(A1)--V (B1)--V (B2)--V (B1)--V (B2)--V
Eigenvalues -- 1.86278 1.90018 1.97238 1.99365 2.01170
1 1 C 1S -0.00144 0.00000 -0.01791 0.00000 -0.01620
2 2S -0.15261 0.00000 -0.11731 0.00000 -0.51642
3 3S -1.18496 0.00000 -0.91155 0.00000 -0.09231
4 4PX 0.00000 -0.10958 0.00000 -0.01668 0.00000
5 4PY 0.11671 0.00000 0.10400 0.00000 0.01722
6 4PZ 0.00962 0.00000 0.03479 0.00000 0.37014
7 5PX 0.00000 0.05152 0.00000 0.10609 0.00000
8 5PY 1.51514 0.00000 -0.59707 0.00000 -1.55271
9 5PZ -0.57847 0.00000 -0.15027 0.00000 0.95701
10 6D 0 0.21060 0.00000 0.26686 0.00000 -0.11751
11 6D+1 0.00000 0.12824 0.00000 0.71785 0.00000
12 6D-1 0.07453 0.00000 -0.30532 0.00000 -0.10294
13 6D+2 0.08826 0.00000 -0.03577 0.00000 -0.31536
14 6D-2 0.00000 -0.38241 0.00000 -0.16850 0.00000
15 2 C 1S -0.00144 0.00000 0.01791 0.00000 0.01620
16 2S -0.15261 0.00000 0.11731 0.00000 0.51642
17 3S -1.18496 0.00000 0.91155 0.00000 0.09231
18 4PX 0.00000 -0.10958 0.00000 -0.01668 0.00000
19 4PY -0.11671 0.00000 0.10400 0.00000 0.01722
20 4PZ 0.00962 0.00000 -0.03479 0.00000 -0.37014
21 5PX 0.00000 0.05152 0.00000 0.10609 0.00000
22 5PY -1.51514 0.00000 -0.59707 0.00000 -1.55271
23 5PZ -0.57847 0.00000 0.15027 0.00000 -0.95701
24 6D 0 0.21060 0.00000 -0.26686 0.00000 0.11751
25 6D+1 0.00000 0.12824 0.00000 0.71785 0.00000
26 6D-1 -0.07453 0.00000 -0.30532 0.00000 -0.10294
27 6D+2 0.08826 0.00000 0.03577 0.00000 0.31536
28 6D-2 0.00000 0.38241 0.00000 0.16850 0.00000
29 3 C 1S -0.02800 0.00000 -0.01659 0.00000 -0.00148
30 2S -0.68596 0.00000 -0.01107 0.00000 -0.06886
31 3S 0.06520 0.00000 0.43207 0.00000 -1.32841
32 4PX 0.00000 -0.10078 0.00000 0.24521 0.00000
33 4PY 0.26589 0.00000 -0.22467 0.00000 0.25830
34 4PZ -0.13467 0.00000 -0.18064 0.00000 0.15892
35 5PX 0.00000 -0.06068 0.00000 0.13536 0.00000
36 5PY -1.35744 0.00000 -0.06369 0.00000 2.16479
37 5PZ 0.87231 0.00000 0.90858 0.00000 1.49435
38 6D 0 0.12258 0.00000 -0.10234 0.00000 0.30953
39 6D+1 0.00000 0.31242 0.00000 0.20423 0.00000
40 6D-1 0.17002 0.00000 0.16116 0.00000 0.07587
41 6D+2 -0.31682 0.00000 -0.10707 0.00000 0.00943
42 6D-2 0.00000 -0.10576 0.00000 0.32704 0.00000
43 4 C 1S -0.02800 0.00000 0.01659 0.00000 0.00148
44 2S -0.68596 0.00000 0.01107 0.00000 0.06886
45 3S 0.06520 0.00000 -0.43207 0.00000 1.32841
46 4PX 0.00000 -0.10078 0.00000 0.24521 0.00000
47 4PY -0.26589 0.00000 -0.22467 0.00000 0.25830
48 4PZ -0.13467 0.00000 0.18064 0.00000 -0.15892
49 5PX 0.00000 -0.06068 0.00000 0.13536 0.00000
50 5PY 1.35744 0.00000 -0.06369 0.00000 2.16479
51 5PZ 0.87231 0.00000 -0.90858 0.00000 -1.49435
52 6D 0 0.12258 0.00000 0.10234 0.00000 -0.30953
53 6D+1 0.00000 0.31242 0.00000 0.20423 0.00000
54 6D-1 -0.17002 0.00000 0.16116 0.00000 0.07587
55 6D+2 -0.31682 0.00000 0.10707 0.00000 -0.00943
56 6D-2 0.00000 0.10576 0.00000 -0.32704 0.00000
57 5 N 1S -0.05003 0.00000 0.00000 0.00000 0.00000
58 2S -0.66142 0.00000 0.00000 0.00000 0.00000
59 3S 3.34988 0.00000 0.00000 0.00000 0.00000
60 4PX 0.00000 -0.07798 0.00000 -0.07855 0.00000
61 4PY 0.00000 0.00000 -0.59339 0.00000 -0.08271
62 4PZ 0.05598 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 -0.43184 0.00000 -0.60291 0.00000
64 5PY 0.00000 0.00000 1.08273 0.00000 -1.14391
65 5PZ -0.50684 0.00000 0.00000 0.00000 0.00000
66 6D 0 -0.01373 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 -0.05671 0.00000 0.10434 0.00000
68 6D-1 0.00000 0.00000 0.01721 0.00000 0.00081
69 6D+2 0.08517 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.28160 0.00000 0.00000 0.00000 0.00000
72 2S 0.14198 0.00000 0.00000 0.00000 0.00000
73 3PX 0.00000 0.49454 0.00000 0.37147 0.00000
74 3PY 0.00000 0.00000 -0.53997 0.00000 0.18043
75 3PZ 0.18344 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.07869 0.00000 0.39808 0.00000 0.14837
77 2S -0.32879 0.00000 0.18465 0.00000 0.37032
78 3PX 0.00000 0.43249 0.00000 -0.17056 0.00000
79 3PY -0.15467 0.00000 0.30279 0.00000 -0.07605
80 3PZ 0.29448 0.00000 -0.10684 0.00000 -0.18178
81 8 H 1S -0.07869 0.00000 -0.39808 0.00000 -0.14837
82 2S -0.32879 0.00000 -0.18465 0.00000 -0.37032
83 3PX 0.00000 0.43249 0.00000 -0.17056 0.00000
84 3PY 0.15467 0.00000 0.30279 0.00000 -0.07605
85 3PZ 0.29448 0.00000 0.10684 0.00000 0.18178
86 9 H 1S 0.38399 0.00000 0.23106 0.00000 0.08202
87 2S 0.44627 0.00000 0.17921 0.00000 0.07443
88 3PX 0.00000 0.51950 0.00000 -0.31961 0.00000
89 3PY 0.32042 0.00000 0.00033 0.00000 -0.54933
90 3PZ 0.14937 0.00000 -0.20547 0.00000 -0.32467
91 10 H 1S 0.38399 0.00000 -0.23106 0.00000 -0.08202
92 2S 0.44627 0.00000 -0.17921 0.00000 -0.07443
93 3PX 0.00000 0.51950 0.00000 -0.31961 0.00000
94 3PY -0.32042 0.00000 0.00033 0.00000 -0.54933
95 3PZ 0.14937 0.00000 0.20547 0.00000 0.32467
71 72 73 74 75
(A1)--V (A2)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 2.02575 2.05757 2.08059 2.10413 2.11222
1 1 C 1S 0.00390 0.00000 -0.01871 0.00446 0.00000
2 2S -0.41346 0.00000 0.03887 -0.11900 0.00000
3 3S -2.53258 0.00000 2.13664 1.21711 0.00000
4 4PX 0.00000 -0.21281 0.00000 0.00000 -0.11688
5 4PY 0.15309 0.00000 -0.11521 -0.25230 0.00000
6 4PZ 0.34630 0.00000 0.37808 0.31721 0.00000
7 5PX 0.00000 -0.13173 0.00000 0.00000 -0.18773
8 5PY 1.03202 0.00000 -0.91379 -0.54679 0.00000
9 5PZ 1.69643 0.00000 0.25835 -0.80620 0.00000
10 6D 0 -0.01023 0.00000 -0.01065 -0.37289 0.00000
11 6D+1 0.00000 -0.09590 0.00000 0.00000 0.33709
12 6D-1 -0.16212 0.00000 -0.32689 0.30382 0.00000
13 6D+2 -0.00132 0.00000 -0.11532 -0.10856 0.00000
14 6D-2 0.00000 -0.41746 0.00000 0.00000 0.26528
15 2 C 1S 0.00390 0.00000 0.01871 0.00446 0.00000
16 2S -0.41346 0.00000 -0.03887 -0.11900 0.00000
17 3S -2.53258 0.00000 -2.13664 1.21711 0.00000
18 4PX 0.00000 0.21281 0.00000 0.00000 0.11688
19 4PY -0.15309 0.00000 -0.11521 0.25230 0.00000
20 4PZ 0.34630 0.00000 -0.37808 0.31721 0.00000
21 5PX 0.00000 0.13173 0.00000 0.00000 0.18773
22 5PY -1.03202 0.00000 -0.91379 0.54679 0.00000
23 5PZ 1.69643 0.00000 -0.25835 -0.80620 0.00000
24 6D 0 -0.01023 0.00000 0.01065 -0.37289 0.00000
25 6D+1 0.00000 0.09590 0.00000 0.00000 -0.33709
26 6D-1 0.16212 0.00000 -0.32689 -0.30382 0.00000
27 6D+2 -0.00132 0.00000 0.11532 -0.10856 0.00000
28 6D-2 0.00000 -0.41746 0.00000 0.00000 0.26528
29 3 C 1S -0.03969 0.00000 -0.01704 0.01120 0.00000
30 2S -0.04629 0.00000 0.48218 0.46061 0.00000
31 3S 2.56240 0.00000 -0.45741 -1.22074 0.00000
32 4PX 0.00000 -0.13946 0.00000 0.00000 -0.01845
33 4PY 0.22504 0.00000 -0.37969 0.12291 0.00000
34 4PZ 0.23637 0.00000 0.02412 0.12896 0.00000
35 5PX 0.00000 -0.06842 0.00000 0.00000 0.02362
36 5PY 0.35699 0.00000 0.03992 -0.19043 0.00000
37 5PZ 1.24631 0.00000 -0.63978 -0.36373 0.00000
38 6D 0 0.30040 0.00000 -0.12044 0.04617 0.00000
39 6D+1 0.00000 0.38786 0.00000 0.00000 0.30844
40 6D-1 0.37294 0.00000 0.22942 0.36493 0.00000
41 6D+2 -0.09558 0.00000 -0.46497 0.06914 0.00000
42 6D-2 0.00000 0.11463 0.00000 0.00000 0.83505
43 4 C 1S -0.03969 0.00000 0.01704 0.01120 0.00000
44 2S -0.04629 0.00000 -0.48218 0.46061 0.00000
45 3S 2.56240 0.00000 0.45741 -1.22074 0.00000
46 4PX 0.00000 0.13946 0.00000 0.00000 0.01845
47 4PY -0.22504 0.00000 -0.37969 -0.12291 0.00000
48 4PZ 0.23637 0.00000 -0.02412 0.12896 0.00000
49 5PX 0.00000 0.06842 0.00000 0.00000 -0.02362
50 5PY -0.35699 0.00000 0.03992 0.19043 0.00000
51 5PZ 1.24631 0.00000 0.63978 -0.36373 0.00000
52 6D 0 0.30040 0.00000 0.12044 0.04617 0.00000
53 6D+1 0.00000 -0.38786 0.00000 0.00000 -0.30844
54 6D-1 -0.37294 0.00000 0.22942 -0.36493 0.00000
55 6D+2 -0.09558 0.00000 0.46497 0.06914 0.00000
56 6D-2 0.00000 0.11463 0.00000 0.00000 0.83505
57 5 N 1S -0.00492 0.00000 0.00000 0.01229 0.00000
58 2S -0.69201 0.00000 0.00000 0.29010 0.00000
59 3S 1.24318 0.00000 0.00000 -0.90775 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.12487 0.00000 0.00000
62 4PZ 0.42151 0.00000 0.00000 -0.43848 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -2.07817 0.00000 0.00000
65 5PZ -2.13155 0.00000 0.00000 1.68977 0.00000
66 6D 0 0.00001 0.00000 0.00000 0.18659 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.03594 0.00000 0.00000
69 6D+2 0.11795 0.00000 0.00000 0.06977 0.00000
70 6D-2 0.00000 0.11609 0.00000 0.00000 0.39364
71 6 H 1S 0.67664 0.00000 0.00000 -0.57849 0.00000
72 2S 0.16157 0.00000 0.00000 -0.09227 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 0.88812 0.00000 0.00000
75 3PZ 0.04555 0.00000 0.00000 -0.42165 0.00000
76 7 H 1S -0.04269 0.00000 -0.02924 -0.12114 0.00000
77 2S -0.46638 0.00000 0.05467 0.35375 0.00000
78 3PX 0.00000 0.61861 0.00000 0.00000 -0.15093
79 3PY 0.09667 0.00000 0.11099 -0.20483 0.00000
80 3PZ -0.42038 0.00000 0.18811 -0.02030 0.00000
81 8 H 1S -0.04269 0.00000 0.02924 -0.12114 0.00000
82 2S -0.46638 0.00000 -0.05467 0.35375 0.00000
83 3PX 0.00000 -0.61861 0.00000 0.00000 0.15093
84 3PY -0.09667 0.00000 0.11099 0.20483 0.00000
85 3PZ -0.42038 0.00000 -0.18811 -0.02030 0.00000
86 9 H 1S -0.01978 0.00000 -0.04081 0.24110 0.00000
87 2S 0.10024 0.00000 -0.16115 -0.09771 0.00000
88 3PX 0.00000 0.37302 0.00000 0.00000 -0.21602
89 3PY -0.00499 0.00000 0.08067 0.24214 0.00000
90 3PZ -0.28093 0.00000 -0.07825 -0.06279 0.00000
91 10 H 1S -0.01978 0.00000 0.04081 0.24110 0.00000
92 2S 0.10024 0.00000 0.16115 -0.09771 0.00000
93 3PX 0.00000 -0.37302 0.00000 0.00000 0.21602
94 3PY 0.00499 0.00000 0.08067 -0.24214 0.00000
95 3PZ -0.28093 0.00000 0.07825 -0.06279 0.00000
76 77 78 79 80
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 2.15640 2.19764 2.22687 2.30262 2.32957
1 1 C 1S 0.00000 0.08183 0.03852 -0.04101 0.05182
2 2S 0.00000 0.74987 -0.08021 -0.61670 0.31649
3 3S 0.00000 -2.07210 -1.24726 2.04297 -4.02715
4 4PX 0.00438 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.05288 0.23217 -0.03578 0.32705
6 4PZ 0.00000 0.17652 0.39722 -0.28163 0.29928
7 5PX 0.01499 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.73746 -0.09079 -0.80431 1.74588
9 5PZ 0.00000 1.49785 0.73497 -0.65449 1.10931
10 6D 0 0.00000 -0.26291 -0.31721 0.48419 -0.28147
11 6D+1 0.36243 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.08328 -0.00067 0.34402 -0.07025
13 6D+2 0.00000 0.54985 0.34823 -0.08654 0.31592
14 6D-2 0.38525 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.08183 0.03852 -0.04101 -0.05182
16 2S 0.00000 -0.74987 -0.08021 -0.61670 -0.31649
17 3S 0.00000 2.07210 -1.24726 2.04297 4.02715
18 4PX 0.00438 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.05288 -0.23217 0.03578 0.32705
20 4PZ 0.00000 -0.17652 0.39722 -0.28163 -0.29928
21 5PX 0.01499 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.73746 0.09079 0.80431 1.74588
23 5PZ 0.00000 -1.49785 0.73497 -0.65449 -1.10931
24 6D 0 0.00000 0.26291 -0.31721 0.48419 0.28147
25 6D+1 0.36243 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.08328 0.00067 -0.34402 -0.07025
27 6D+2 0.00000 -0.54985 0.34823 -0.08654 -0.31592
28 6D-2 -0.38525 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00000 0.05394 -0.05096 0.03393 -0.08461
30 2S 0.00000 0.47963 -0.29414 0.24660 -0.58736
31 3S 0.00000 -1.50421 1.58326 -1.56609 5.94313
32 4PX -0.02794 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.45630 0.01973 -0.31696 -0.40762
34 4PZ 0.00000 0.25862 0.34112 -0.32388 0.51892
35 5PX -0.00336 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 2.51903 0.21350 0.21016 -1.82696
37 5PZ 0.00000 0.61179 0.86382 -1.00521 2.40986
38 6D 0 0.00000 0.24278 0.68890 0.05606 0.29247
39 6D+1 0.51195 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.22066 0.11909 0.03208 -0.09310
41 6D+2 0.00000 0.55352 -0.19444 0.37526 -0.54051
42 6D-2 -0.17624 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 -0.05394 -0.05096 0.03393 0.08461
44 2S 0.00000 -0.47963 -0.29414 0.24660 0.58736
45 3S 0.00000 1.50421 1.58326 -1.56609 -5.94313
46 4PX -0.02794 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.45630 -0.01973 0.31696 -0.40762
48 4PZ 0.00000 -0.25862 0.34112 -0.32388 -0.51892
49 5PX -0.00336 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 2.51903 -0.21350 -0.21016 -1.82696
51 5PZ 0.00000 -0.61179 0.86382 -1.00521 -2.40986
52 6D 0 0.00000 -0.24278 0.68890 0.05606 -0.29247
53 6D+1 0.51195 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.22066 -0.11909 -0.03208 -0.09310
55 6D+2 0.00000 -0.55352 -0.19444 0.37526 0.54051
56 6D-2 0.17624 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00282 -0.00394 0.00000
58 2S 0.00000 0.00000 0.83563 0.57507 0.00000
59 3S 0.00000 0.00000 -0.96607 -1.13201 0.00000
60 4PX 0.12337 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.31749 0.00000 0.00000 0.11762
62 4PZ 0.00000 0.00000 -0.34646 0.13878 0.00000
63 5PX 0.04698 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.56825 0.00000 0.00000 0.95591
65 5PZ 0.00000 0.00000 0.78802 -0.22493 0.00000
66 6D 0 0.00000 0.00000 -0.11929 -0.08643 0.00000
67 6D+1 0.37193 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.10828 0.00000 0.00000 -0.04068
69 6D+2 0.00000 0.00000 -0.21241 -0.27537 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.00000 0.00000 -0.12836 0.20721 0.00000
72 2S 0.00000 0.00000 -0.23468 -0.00531 0.00000
73 3PX -0.38772 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.15169 0.00000 0.00000 -0.26304
75 3PZ 0.00000 0.00000 0.05070 0.36672 0.00000
76 7 H 1S 0.00000 0.09755 0.14979 -0.00162 -0.02008
77 2S 0.00000 -0.53829 -0.04811 0.29976 -0.54450
78 3PX -0.44086 0.00000 0.00000 0.00000 0.00000
79 3PY 0.00000 0.27107 0.17861 -0.13969 0.26133
80 3PZ 0.00000 -0.07423 -0.11934 -0.32811 0.04552
81 8 H 1S 0.00000 -0.09755 0.14979 -0.00162 0.02008
82 2S 0.00000 0.53829 -0.04811 0.29976 0.54450
83 3PX -0.44086 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.27107 -0.17861 0.13969 0.26133
85 3PZ 0.00000 0.07423 -0.11934 -0.32811 -0.04552
86 9 H 1S 0.00000 0.05068 -0.14918 0.02537 0.01011
87 2S 0.00000 -0.39346 0.25737 -0.30427 0.87536
88 3PX 0.46865 0.00000 0.00000 0.00000 0.00000
89 3PY 0.00000 -0.07198 0.01299 0.33048 -0.28166
90 3PZ 0.00000 -0.21030 0.28896 0.21502 0.36050
91 10 H 1S 0.00000 -0.05068 -0.14918 0.02537 -0.01011
92 2S 0.00000 0.39346 0.25737 -0.30427 -0.87536
93 3PX 0.46865 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 -0.07198 -0.01299 -0.33048 -0.28166
95 3PZ 0.00000 0.21030 0.28896 0.21502 -0.36050
81 82 83 84 85
(A1)--V (A2)--V (B2)--V (A2)--V (B2)--V
Eigenvalues -- 2.48953 2.50805 2.50996 2.64965 2.71296
1 1 C 1S -0.00928 0.00000 0.05079 0.00000 0.05182
2 2S -0.04278 0.00000 -0.09483 0.00000 -0.11340
3 3S -0.10906 0.00000 -2.71139 0.00000 -4.66335
4 4PX 0.00000 -0.07127 0.00000 -0.07893 0.00000
5 4PY 0.61117 0.00000 0.22199 0.00000 -0.27063
6 4PZ -0.12080 0.00000 -0.23676 0.00000 0.19722
7 5PX 0.00000 -0.04084 0.00000 -0.06458 0.00000
8 5PY 0.57499 0.00000 1.40771 0.00000 1.78791
9 5PZ -0.34489 0.00000 -0.95973 0.00000 1.04296
10 6D 0 0.41013 0.00000 -0.75677 0.00000 -0.21898
11 6D+1 0.00000 0.51878 0.00000 -0.41625 0.00000
12 6D-1 0.34331 0.00000 -0.05070 0.00000 0.30348
13 6D+2 0.17103 0.00000 0.08419 0.00000 0.46180
14 6D-2 0.00000 0.38636 0.00000 0.43558 0.00000
15 2 C 1S -0.00928 0.00000 -0.05079 0.00000 -0.05182
16 2S -0.04278 0.00000 0.09483 0.00000 0.11340
17 3S -0.10906 0.00000 2.71139 0.00000 4.66335
18 4PX 0.00000 0.07127 0.00000 0.07893 0.00000
19 4PY -0.61117 0.00000 0.22199 0.00000 -0.27063
20 4PZ -0.12080 0.00000 0.23676 0.00000 -0.19722
21 5PX 0.00000 0.04084 0.00000 0.06458 0.00000
22 5PY -0.57499 0.00000 1.40771 0.00000 1.78791
23 5PZ -0.34489 0.00000 0.95973 0.00000 -1.04296
24 6D 0 0.41013 0.00000 0.75677 0.00000 0.21898
25 6D+1 0.00000 -0.51878 0.00000 0.41625 0.00000
26 6D-1 -0.34331 0.00000 -0.05070 0.00000 0.30348
27 6D+2 0.17103 0.00000 -0.08419 0.00000 -0.46180
28 6D-2 0.00000 0.38636 0.00000 0.43558 0.00000
29 3 C 1S 0.01184 0.00000 0.00222 0.00000 -0.10507
30 2S 0.00936 0.00000 0.63107 0.00000 -0.33176
31 3S -0.35566 0.00000 1.14809 0.00000 7.07827
32 4PX 0.00000 0.13729 0.00000 0.01502 0.00000
33 4PY -0.12622 0.00000 -0.00772 0.00000 -0.04856
34 4PZ -0.21356 0.00000 0.28165 0.00000 -0.23558
35 5PX 0.00000 0.08881 0.00000 0.01368 0.00000
36 5PY -0.03408 0.00000 -1.02435 0.00000 -2.07482
37 5PZ -0.26647 0.00000 0.15762 0.00000 2.51358
38 6D 0 -0.06265 0.00000 -0.25320 0.00000 0.28111
39 6D+1 0.00000 0.80712 0.00000 0.00800 0.00000
40 6D-1 -0.06285 0.00000 0.10597 0.00000 0.45635
41 6D+2 0.13693 0.00000 -0.27899 0.00000 -0.69082
42 6D-2 0.00000 -0.37792 0.00000 -0.47617 0.00000
43 4 C 1S 0.01184 0.00000 -0.00222 0.00000 0.10507
44 2S 0.00936 0.00000 -0.63107 0.00000 0.33176
45 3S -0.35566 0.00000 -1.14809 0.00000 -7.07827
46 4PX 0.00000 -0.13729 0.00000 -0.01502 0.00000
47 4PY 0.12622 0.00000 -0.00772 0.00000 -0.04856
48 4PZ -0.21356 0.00000 -0.28165 0.00000 0.23558
49 5PX 0.00000 -0.08881 0.00000 -0.01368 0.00000
50 5PY 0.03408 0.00000 -1.02435 0.00000 -2.07482
51 5PZ -0.26647 0.00000 -0.15762 0.00000 -2.51358
52 6D 0 -0.06265 0.00000 0.25320 0.00000 -0.28111
53 6D+1 0.00000 -0.80712 0.00000 -0.00800 0.00000
54 6D-1 0.06285 0.00000 0.10597 0.00000 0.45635
55 6D+2 0.13693 0.00000 0.27899 0.00000 0.69082
56 6D-2 0.00000 -0.37792 0.00000 -0.47617 0.00000
57 5 N 1S -0.04235 0.00000 0.00000 0.00000 0.00000
58 2S -0.84067 0.00000 0.00000 0.00000 0.00000
59 3S 1.86397 0.00000 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.19692 0.00000 0.35349
62 4PZ -0.54239 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 3.13199 0.00000 1.07210
65 5PZ -1.58959 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.25015 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.44903 0.00000 0.00515
69 6D+2 -0.39150 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 -0.23723 0.00000 1.01487 0.00000
71 6 H 1S 0.49195 0.00000 0.00000 0.00000 0.00000
72 2S 0.67434 0.00000 0.00000 0.00000 0.00000
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 -0.39538 0.00000 -0.29547
75 3PZ -0.78231 0.00000 0.00000 0.00000 0.00000
76 7 H 1S -0.25430 0.00000 0.09663 0.00000 0.31545
77 2S -0.32045 0.00000 -0.02181 0.00000 -0.22540
78 3PX 0.00000 -0.35053 0.00000 -0.08963 0.00000
79 3PY 0.49691 0.00000 -0.30866 0.00000 -0.34751
80 3PZ 0.04182 0.00000 0.41728 0.00000 -0.45142
81 8 H 1S -0.25430 0.00000 -0.09663 0.00000 -0.31545
82 2S -0.32045 0.00000 0.02181 0.00000 0.22540
83 3PX 0.00000 0.35053 0.00000 0.08963 0.00000
84 3PY -0.49691 0.00000 -0.30866 0.00000 -0.34751
85 3PZ 0.04182 0.00000 -0.41728 0.00000 0.45142
86 9 H 1S -0.01411 0.00000 0.05576 0.00000 -0.21307
87 2S -0.10400 0.00000 0.08560 0.00000 0.47972
88 3PX 0.00000 0.52470 0.00000 0.18396 0.00000
89 3PY 0.08968 0.00000 -0.04084 0.00000 0.36294
90 3PZ 0.01307 0.00000 -0.23163 0.00000 -0.32571
91 10 H 1S -0.01411 0.00000 -0.05576 0.00000 0.21307
92 2S -0.10400 0.00000 -0.08560 0.00000 -0.47972
93 3PX 0.00000 -0.52470 0.00000 -0.18396 0.00000
94 3PY -0.08968 0.00000 -0.04084 0.00000 0.36294
95 3PZ 0.01307 0.00000 0.23163 0.00000 0.32571
86 87 88 89 90
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 2.73473 2.75694 2.80639 2.95388 2.98224
1 1 C 1S -0.00469 0.00000 0.04405 -0.03960 -0.01500
2 2S 0.25931 0.00000 0.13056 -0.74314 0.48477
3 3S 1.25191 0.00000 -1.80843 0.16977 0.20990
4 4PX 0.00000 0.09661 0.00000 0.00000 0.00000
5 4PY 0.43740 0.00000 0.03598 0.43916 0.58564
6 4PZ 0.27636 0.00000 -0.42658 0.45333 0.19406
7 5PX 0.00000 0.08110 0.00000 0.00000 0.00000
8 5PY -0.26879 0.00000 0.46109 0.42656 0.46906
9 5PZ -0.28432 0.00000 0.36440 -0.65866 0.27592
10 6D 0 -0.38732 0.00000 0.06549 -0.25206 -0.18032
11 6D+1 0.00000 -0.10310 0.00000 0.00000 0.00000
12 6D-1 0.02497 0.00000 0.66176 -0.24083 0.58196
13 6D+2 -0.37083 0.00000 0.42760 -0.22891 -0.50764
14 6D-2 0.00000 -0.55628 0.00000 0.00000 0.00000
15 2 C 1S -0.00469 0.00000 0.04405 0.03960 0.01500
16 2S 0.25931 0.00000 0.13056 0.74314 -0.48477
17 3S 1.25191 0.00000 -1.80843 -0.16977 -0.20990
18 4PX 0.00000 0.09661 0.00000 0.00000 0.00000
19 4PY -0.43740 0.00000 -0.03598 0.43916 0.58564
20 4PZ 0.27636 0.00000 -0.42658 -0.45333 -0.19406
21 5PX 0.00000 0.08110 0.00000 0.00000 0.00000
22 5PY 0.26879 0.00000 -0.46109 0.42656 0.46906
23 5PZ -0.28432 0.00000 0.36440 0.65866 -0.27592
24 6D 0 -0.38732 0.00000 0.06549 0.25206 0.18032
25 6D+1 0.00000 -0.10310 0.00000 0.00000 0.00000
26 6D-1 -0.02497 0.00000 -0.66176 -0.24083 0.58196
27 6D+2 -0.37083 0.00000 0.42760 0.22891 0.50764
28 6D-2 0.00000 0.55628 0.00000 0.00000 0.00000
29 3 C 1S 0.01433 0.00000 -0.04495 -0.03204 -0.03058
30 2S 0.78690 0.00000 -0.46628 -0.32793 0.18501
31 3S -0.30144 0.00000 1.56096 1.32695 1.54106
32 4PX 0.00000 -0.03712 0.00000 0.00000 0.00000
33 4PY 0.29470 0.00000 0.43284 0.56195 0.23393
34 4PZ -0.32079 0.00000 -0.44418 0.12498 -0.47582
35 5PX 0.00000 -0.03536 0.00000 0.00000 0.00000
36 5PY 0.16509 0.00000 0.19840 -1.22463 -0.24091
37 5PZ -0.55410 0.00000 0.35951 -0.16741 0.14351
38 6D 0 0.32828 0.00000 -0.34568 1.05719 -0.00937
39 6D+1 0.00000 -0.21383 0.00000 0.00000 0.00000
40 6D-1 -0.27114 0.00000 -0.19462 0.38090 -0.49952
41 6D+2 0.05175 0.00000 -0.50874 0.40782 -0.40126
42 6D-2 0.00000 0.05858 0.00000 0.00000 0.00000
43 4 C 1S 0.01433 0.00000 -0.04495 0.03204 0.03058
44 2S 0.78690 0.00000 -0.46628 0.32793 -0.18501
45 3S -0.30144 0.00000 1.56096 -1.32695 -1.54106
46 4PX 0.00000 -0.03712 0.00000 0.00000 0.00000
47 4PY -0.29470 0.00000 -0.43284 0.56195 0.23393
48 4PZ -0.32079 0.00000 -0.44418 -0.12498 0.47582
49 5PX 0.00000 -0.03536 0.00000 0.00000 0.00000
50 5PY -0.16509 0.00000 -0.19840 -1.22463 -0.24091
51 5PZ -0.55410 0.00000 0.35951 0.16741 -0.14351
52 6D 0 0.32828 0.00000 -0.34568 -1.05719 0.00937
53 6D+1 0.00000 -0.21383 0.00000 0.00000 0.00000
54 6D-1 0.27114 0.00000 0.19462 0.38090 -0.49952
55 6D+2 0.05175 0.00000 -0.50874 -0.40782 0.40126
56 6D-2 0.00000 -0.05858 0.00000 0.00000 0.00000
57 5 N 1S -0.00033 0.00000 -0.05261 0.00000 0.00000
58 2S 0.27054 0.00000 0.30473 0.00000 0.00000
59 3S -0.28310 0.00000 1.95462 0.00000 0.00000
60 4PX 0.00000 -0.02168 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 0.00000 -0.24170 0.16542
62 4PZ 0.35881 0.00000 -0.12147 0.00000 0.00000
63 5PX 0.00000 -0.12563 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 0.00000 0.92262 0.07456
65 5PZ 1.07984 0.00000 -0.46022 0.00000 0.00000
66 6D 0 0.07517 0.00000 0.10681 0.00000 0.00000
67 6D+1 0.00000 1.09126 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 -0.27553 0.18526
69 6D+2 -0.11160 0.00000 -0.51862 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S -0.68684 0.00000 -0.33023 0.00000 0.00000
72 2S -0.35564 0.00000 -0.06280 0.00000 0.00000
73 3PX 0.00000 -0.54445 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 0.00000 0.00909 -0.17562
75 3PZ 0.55622 0.00000 0.34929 0.00000 0.00000
76 7 H 1S -0.60034 0.00000 0.11650 -0.19529 -1.01991
77 2S -0.08190 0.00000 0.04226 -0.09351 -0.39030
78 3PX 0.00000 0.28984 0.00000 0.00000 0.00000
79 3PY 0.50869 0.00000 -0.04108 0.05699 0.80893
80 3PZ 0.47736 0.00000 -0.35335 0.30871 0.31276
81 8 H 1S -0.60034 0.00000 0.11650 0.19529 1.01991
82 2S -0.08190 0.00000 0.04226 0.09351 0.39030
83 3PX 0.00000 0.28984 0.00000 0.00000 0.00000
84 3PY -0.50869 0.00000 0.04108 0.05699 0.80893
85 3PZ 0.47736 0.00000 -0.35335 -0.30871 -0.31276
86 9 H 1S -0.67300 0.00000 -0.45622 -0.11108 -0.75078
87 2S -0.36072 0.00000 -0.19987 0.06420 -0.17403
88 3PX 0.00000 -0.10657 0.00000 0.00000 0.00000
89 3PY 0.57836 0.00000 -0.06244 0.62272 0.26945
90 3PZ -0.51118 0.00000 -0.59445 0.28294 -0.65148
91 10 H 1S -0.67300 0.00000 -0.45622 0.11108 0.75078
92 2S -0.36072 0.00000 -0.19987 -0.06420 0.17403
93 3PX 0.00000 -0.10657 0.00000 0.00000 0.00000
94 3PY -0.57836 0.00000 0.06244 0.62272 0.26945
95 3PZ -0.51118 0.00000 -0.59445 -0.28294 0.65148
91 92 93 94 95
(A1)--V (A1)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 3.00123 3.07159 3.17333 3.71385 3.79343
1 1 C 1S 0.02766 0.01669 -0.00054 0.04180 0.02773
2 2S -0.58617 -0.19586 0.24043 -0.13265 -0.19083
3 3S -1.82628 -0.86019 -0.73979 -1.63977 -1.34513
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.13151 0.35491 -0.45466 -0.15804 -0.25830
6 4PZ -0.25078 -0.10373 0.34490 -0.26131 -0.03575
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.46213 0.67457 0.08835 0.16041 -0.02060
9 5PZ -0.00538 -0.24858 0.38637 0.49829 -0.14429
10 6D 0 -0.26593 -0.44594 -0.47427 0.49335 0.48593
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.63590 0.22674 -0.78835 -0.80600 -0.75151
13 6D+2 0.38635 -0.08459 -0.16759 0.71950 0.71805
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.02766 0.01669 0.00054 -0.04180 0.02773
16 2S -0.58617 -0.19586 -0.24043 0.13265 -0.19083
17 3S -1.82628 -0.86019 0.73979 1.63977 -1.34513
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.13151 -0.35491 -0.45466 -0.15804 0.25830
20 4PZ -0.25078 -0.10373 -0.34490 0.26131 -0.03575
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.46213 -0.67457 0.08835 0.16041 0.02060
23 5PZ -0.00538 -0.24858 -0.38637 -0.49829 -0.14429
24 6D 0 -0.26593 -0.44594 0.47427 -0.49335 0.48593
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.63590 -0.22674 -0.78835 -0.80600 0.75151
27 6D+2 0.38635 -0.08459 0.16759 -0.71950 0.71805
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 C 1S 0.00233 0.02336 0.00537 -0.05470 -0.01936
30 2S 0.48286 -0.02228 0.27987 0.18268 0.09790
31 3S 0.75271 -0.47768 0.76864 2.82576 0.55591
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.18336 -0.14841 0.24851 0.23868 -0.04068
34 4PZ 0.03613 0.59134 0.27858 -0.29180 -0.11297
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.03754 -0.29749 0.00221 -0.15928 -0.04858
37 5PZ 0.16441 0.28412 0.30459 0.47901 0.19590
38 6D 0 0.41030 -0.26997 0.37087 0.67507 0.40944
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.24106 0.51642 -0.10815 -1.65010 -0.40875
41 6D+2 0.00601 0.14614 0.11055 -0.26888 0.00437
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 C 1S 0.00233 0.02336 -0.00537 0.05470 -0.01936
44 2S 0.48286 -0.02228 -0.27987 -0.18268 0.09790
45 3S 0.75271 -0.47768 -0.76864 -2.82576 0.55591
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.18336 0.14841 0.24851 0.23868 0.04068
48 4PZ 0.03613 0.59134 -0.27858 0.29180 -0.11297
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.03754 0.29749 0.00221 -0.15928 0.04858
51 5PZ 0.16441 0.28412 -0.30459 -0.47901 0.19590
52 6D 0 0.41030 -0.26997 -0.37087 -0.67507 0.40944
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.24106 -0.51642 -0.10815 -1.65010 0.40875
55 6D+2 0.00601 0.14614 -0.11055 0.26888 0.00437
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.04479 -0.08952 0.00000 0.00000 -0.04826
58 2S -1.08691 -0.62747 0.00000 0.00000 -0.05550
59 3S 2.01198 3.50754 0.00000 0.00000 1.89305
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.43668 -0.08622 0.00000
62 4PZ -0.18674 0.54673 0.00000 0.00000 0.40284
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.28390 -0.32384 0.00000
65 5PZ -1.28038 -0.30395 0.00000 0.00000 0.53894
66 6D 0 -0.39644 0.43745 0.00000 0.00000 1.47580
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 1.30894 -0.31496 0.00000
69 6D+2 -0.53333 -0.77167 0.00000 0.00000 0.29004
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 H 1S 0.63457 -1.00100 0.00000 0.00000 -1.55259
72 2S 0.33404 -0.14556 0.00000 0.00000 -0.20917
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
74 3PY 0.00000 0.00000 -0.46641 0.23125 0.00000
75 3PZ -0.54016 0.76384 0.00000 0.00000 0.96440
76 7 H 1S 0.79215 -0.24010 0.26718 0.98011 1.02473
77 2S 0.13472 -0.08836 0.03016 0.05555 0.23446
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 3PY -0.76918 0.03248 -0.32714 -0.56052 -0.52252
80 3PZ 0.03200 0.22696 0.21778 -0.24495 -0.28991
81 8 H 1S 0.79215 -0.24010 -0.26718 -0.98011 1.02473
82 2S 0.13472 -0.08836 -0.03016 -0.05555 0.23446
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.76918 -0.03248 -0.32714 -0.56052 0.52252
85 3PZ 0.03200 0.22696 -0.21778 0.24495 -0.28991
86 9 H 1S -0.45752 0.77231 -0.20906 -1.52818 -0.41238
87 2S -0.08904 0.28867 0.03529 -0.12010 0.01057
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PY 0.33096 -0.40614 0.16746 0.52901 0.26492
90 3PZ -0.24519 0.43533 -0.05797 -0.75982 -0.13297
91 10 H 1S -0.45752 0.77231 0.20906 1.52818 -0.41238
92 2S -0.08904 0.28867 -0.03529 0.12010 0.01057
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY -0.33096 0.40614 0.16746 0.52901 -0.26492
95 3PZ -0.24519 0.43533 0.05797 0.75982 -0.13297
Density Matrix:
1 2 3 4 5
1 1 C 1S 2.06087
2 2S -0.10955 0.29561
3 3S -0.10999 0.20680 0.17607
4 4PX 0.00000 0.00000 0.00000 0.34667
5 4PY -0.00621 0.00248 0.04405 0.00000 0.35918
6 4PZ 0.01390 -0.03207 -0.04606 0.00000 0.03505
7 5PX 0.00000 0.00000 0.00000 0.26970 0.00000
8 5PY -0.00255 -0.00411 -0.00248 0.00000 0.10582
9 5PZ 0.01514 -0.02908 -0.03409 0.00000 0.02492
10 6D 0 -0.00360 0.00744 0.00392 0.00000 -0.00557
11 6D+1 0.00000 0.00000 0.00000 -0.00951 0.00000
12 6D-1 0.00059 0.00065 0.00603 0.00000 0.02859
13 6D+2 0.00204 -0.00810 -0.00359 0.00000 0.00494
14 6D-2 0.00000 0.00000 0.00000 -0.01598 0.00000
15 2 C 1S -0.00483 0.00868 0.02289 0.00000 -0.01426
16 2S 0.00868 -0.01696 -0.03305 0.00000 0.03557
17 3S 0.02289 -0.03305 -0.03440 0.00000 0.05197
18 4PX 0.00000 0.00000 0.00000 -0.13994 0.00000
19 4PY 0.01426 -0.03557 -0.05197 0.00000 0.05224
20 4PZ -0.00206 0.00385 0.04896 0.00000 0.01000
21 5PX 0.00000 0.00000 0.00000 -0.16115 0.00000
22 5PY 0.02072 -0.03482 -0.02748 0.00000 0.03964
23 5PZ -0.01474 0.02144 0.03186 0.00000 0.00245
24 6D 0 0.00197 -0.00469 -0.00340 0.00000 0.01256
25 6D+1 0.00000 0.00000 0.00000 0.00651 0.00000
26 6D-1 0.00055 -0.00187 0.00147 0.00000 0.00570
27 6D+2 0.00046 -0.00212 -0.00009 0.00000 0.00869
28 6D-2 0.00000 0.00000 0.00000 0.00432 0.00000
29 3 C 1S 0.01741 -0.03656 -0.00096 0.00000 0.01752
30 2S -0.03507 0.06832 0.01553 0.00000 -0.03982
31 3S -0.00579 0.01220 -0.02781 0.00000 -0.02544
32 4PX 0.00000 0.00000 0.00000 0.24433 0.00000
33 4PY -0.02856 0.05783 0.05658 0.00000 -0.00714
34 4PZ -0.07283 0.15702 0.13518 0.00000 -0.06939
35 5PX 0.00000 0.00000 0.00000 0.18412 0.00000
36 5PY -0.00592 0.01764 0.01934 0.00000 -0.00048
37 5PZ -0.01618 0.03870 0.02998 0.00000 -0.01748
38 6D 0 -0.00756 0.01431 0.00989 0.00000 -0.01267
39 6D+1 0.00000 0.00000 0.00000 0.02340 0.00000
40 6D-1 -0.00539 0.01289 0.01543 0.00000 0.00914
41 6D+2 -0.00122 0.00361 0.00447 0.00000 -0.00586
42 6D-2 0.00000 0.00000 0.00000 0.00949 0.00000
43 4 C 1S -0.00441 0.00872 0.01556 0.00000 -0.00990
44 2S 0.00957 -0.01901 -0.03185 0.00000 0.02188
45 3S -0.00493 0.00180 0.00139 0.00000 0.03518
46 4PX 0.00000 0.00000 0.00000 -0.05290 0.00000
47 4PY 0.01005 -0.02336 -0.04864 0.00000 0.00908
48 4PZ 0.00799 -0.01720 -0.07556 0.00000 0.02195
49 5PX 0.00000 0.00000 0.00000 -0.07006 0.00000
50 5PY 0.00797 -0.01513 -0.01884 0.00000 0.01523
51 5PZ -0.00211 -0.00264 -0.02038 0.00000 0.00540
52 6D 0 0.00110 -0.00243 -0.00223 0.00000 0.00338
53 6D+1 0.00000 0.00000 0.00000 -0.00906 0.00000
54 6D-1 -0.00275 0.00643 0.00940 0.00000 -0.00105
55 6D+2 0.00089 -0.00216 -0.00021 0.00000 0.00433
56 6D-2 0.00000 0.00000 0.00000 0.01746 0.00000
57 5 N 1S 0.01291 -0.02191 0.01542 0.00000 0.05004
58 2S -0.02334 0.04116 -0.02118 0.00000 -0.10671
59 3S -0.02408 0.02643 -0.02956 0.00000 -0.11981
60 4PX 0.00000 0.00000 0.00000 0.14705 0.00000
61 4PY -0.05528 0.11600 0.04567 0.00000 -0.20520
62 4PZ 0.03413 -0.07488 -0.04757 0.00000 0.12644
63 5PX 0.00000 0.00000 0.00000 0.09433 0.00000
64 5PY -0.02870 0.05400 0.01546 0.00000 -0.10497
65 5PZ 0.02014 -0.03209 -0.01415 0.00000 0.06487
66 6D 0 0.00001 -0.00135 -0.00328 0.00000 -0.00439
67 6D+1 0.00000 0.00000 0.00000 -0.00607 0.00000
68 6D-1 0.00602 -0.01160 -0.00796 0.00000 0.01321
69 6D+2 0.00386 -0.00618 -0.00363 0.00000 0.00018
70 6D-2 0.00000 0.00000 0.00000 0.01951 0.00000
71 6 H 1S 0.01529 -0.03952 -0.05213 0.00000 0.04169
72 2S 0.00305 -0.00857 -0.01128 0.00000 0.01181
73 3PX 0.00000 0.00000 0.00000 0.00579 0.00000
74 3PY -0.00055 0.00207 0.00025 0.00000 -0.00736
75 3PZ -0.00152 0.00333 0.00574 0.00000 -0.00272
76 7 H 1S -0.08513 0.16074 0.13770 0.00000 0.29943
77 2S -0.01361 0.03085 0.03256 0.00000 0.10770
78 3PX 0.00000 0.00000 0.00000 0.01396 0.00000
79 3PY 0.01056 -0.01777 -0.01345 0.00000 -0.01801
80 3PZ 0.00428 -0.00797 -0.00704 0.00000 -0.01063
81 8 H 1S -0.00721 0.02144 0.03491 0.00000 -0.03239
82 2S 0.00289 0.00079 0.00786 0.00000 -0.02167
83 3PX 0.00000 0.00000 0.00000 -0.00558 0.00000
84 3PY -0.00050 0.00115 0.00243 0.00000 0.00023
85 3PZ 0.00004 0.00025 0.00044 0.00000 -0.00134
86 9 H 1S 0.01685 -0.04053 -0.06271 0.00000 0.00674
87 2S 0.01100 -0.02493 -0.03351 0.00000 -0.00468
88 3PX 0.00000 0.00000 0.00000 0.00962 0.00000
89 3PY -0.00164 0.00299 0.00413 0.00000 -0.00344
90 3PZ -0.00075 0.00199 0.00015 0.00000 -0.00059
91 10 H 1S -0.00851 0.01975 0.06521 0.00000 -0.01392
92 2S -0.00657 0.01397 0.03343 0.00000 -0.01055
93 3PX 0.00000 0.00000 0.00000 -0.00236 0.00000
94 3PY -0.00040 0.00077 0.00257 0.00000 -0.00087
95 3PZ 0.00046 -0.00073 0.00132 0.00000 0.00032
6 7 8 9 10
6 4PZ 0.39491
7 5PX 0.00000 0.21926
8 5PY 0.02217 0.00000 0.03871
9 5PZ 0.13392 0.00000 0.01570 0.05135
10 6D 0 -0.01693 0.00000 -0.00240 -0.00580 0.00234
11 6D+1 0.00000 -0.00814 0.00000 0.00000 0.00000
12 6D-1 -0.02458 0.00000 0.00816 -0.00632 -0.00014
13 6D+2 -0.01359 0.00000 0.00028 -0.00393 0.00118
14 6D-2 0.00000 -0.01040 0.00000 0.00000 0.00000
15 2 C 1S -0.00206 0.00000 -0.02072 -0.01474 0.00197
16 2S 0.00385 0.00000 0.03482 0.02144 -0.00469
17 3S 0.04896 0.00000 0.02748 0.03186 -0.00340
18 4PX 0.00000 -0.16115 0.00000 0.00000 0.00000
19 4PY -0.01000 0.00000 0.03964 -0.00245 -0.01256
20 4PZ -0.02013 0.00000 -0.00861 -0.00546 -0.00848
21 5PX 0.00000 -0.16221 0.00000 0.00000 0.00000
22 5PY 0.00861 0.00000 0.01662 0.00388 -0.00474
23 5PZ -0.00546 0.00000 -0.00388 -0.00286 -0.00209
24 6D 0 -0.00848 0.00000 0.00474 -0.00209 0.00068
25 6D+1 0.00000 0.00605 0.00000 0.00000 0.00000
26 6D-1 -0.00648 0.00000 0.00199 -0.00334 -0.00108
27 6D+2 -0.00350 0.00000 0.00144 -0.00151 0.00099
28 6D-2 0.00000 0.00007 0.00000 0.00000 0.00000
29 3 C 1S 0.07105 0.00000 -0.00456 0.01392 -0.00733
30 2S -0.14394 0.00000 0.00062 -0.03398 0.01419
31 3S -0.07638 0.00000 0.00607 -0.00707 0.01134
32 4PX 0.00000 0.18394 0.00000 0.00000 0.00000
33 4PY -0.11895 0.00000 -0.02074 -0.05761 0.01202
34 4PZ -0.27364 0.00000 -0.03474 -0.10861 0.00993
35 5PX 0.00000 0.14418 0.00000 0.00000 0.00000
36 5PY -0.04621 0.00000 -0.00649 -0.02295 0.00382
37 5PZ -0.09657 0.00000 -0.00757 -0.03433 0.00439
38 6D 0 -0.01443 0.00000 -0.00521 -0.00678 0.00131
39 6D+1 0.00000 0.01817 0.00000 0.00000 0.00000
40 6D-1 -0.01512 0.00000 0.00079 -0.00658 0.00009
41 6D+2 -0.00350 0.00000 -0.00362 -0.00282 0.00035
42 6D-2 0.00000 0.00971 0.00000 0.00000 0.00000
43 4 C 1S -0.00725 0.00000 -0.01375 -0.00671 0.00029
44 2S 0.02068 0.00000 0.02751 0.01368 -0.00111
45 3S 0.00805 0.00000 0.02137 0.00312 -0.00100
46 4PX 0.00000 -0.07923 0.00000 0.00000 0.00000
47 4PY 0.04502 0.00000 0.02170 0.04221 -0.00456
48 4PZ -0.00421 0.00000 0.03198 0.01838 0.00318
49 5PX 0.00000 -0.08086 0.00000 0.00000 0.00000
50 5PY 0.02617 0.00000 0.01160 0.01881 -0.00309
51 5PZ -0.00922 0.00000 0.00902 0.00199 0.00181
52 6D 0 -0.00049 0.00000 0.00191 -0.00066 -0.00045
53 6D+1 0.00000 -0.01056 0.00000 0.00000 0.00000
54 6D-1 -0.01732 0.00000 -0.00206 -0.00792 -0.00006
55 6D+2 0.00295 0.00000 0.00062 0.00013 -0.00038
56 6D-2 0.00000 0.01415 0.00000 0.00000 0.00000
57 5 N 1S -0.03841 0.00000 -0.00216 -0.01362 0.00034
58 2S 0.08410 0.00000 -0.00605 0.02913 -0.00107
59 3S 0.07496 0.00000 -0.01162 0.02421 -0.00153
60 4PX 0.00000 0.07394 0.00000 0.00000 0.00000
61 4PY 0.17206 0.00000 -0.07169 0.03751 0.01001
62 4PZ -0.09625 0.00000 0.03296 -0.01769 0.01925
63 5PX 0.00000 0.04661 0.00000 0.00000 0.00000
64 5PY 0.10490 0.00000 -0.03522 0.02575 0.00489
65 5PZ -0.04852 0.00000 0.01419 -0.01071 0.00788
66 6D 0 -0.01249 0.00000 -0.00066 -0.00401 0.00103
67 6D+1 0.00000 -0.00318 0.00000 0.00000 0.00000
68 6D-1 -0.00098 0.00000 0.00547 0.00145 -0.00090
69 6D+2 -0.00834 0.00000 -0.00080 -0.00297 0.00063
70 6D-2 0.00000 0.01728 0.00000 0.00000 0.00000
71 6 H 1S -0.06387 0.00000 0.02225 -0.00886 0.01662
72 2S -0.04240 0.00000 0.00487 -0.01120 0.00540
73 3PX 0.00000 0.00288 0.00000 0.00000 0.00000
74 3PY 0.00442 0.00000 -0.00246 0.00107 0.00033
75 3PZ -0.00018 0.00000 -0.00244 -0.00140 -0.00145
76 7 H 1S 0.14018 0.00000 0.09115 0.04838 -0.00717
77 2S 0.05357 0.00000 0.03262 0.01961 -0.00427
78 3PX 0.00000 0.01085 0.00000 0.00000 0.00000
79 3PY -0.01254 0.00000 -0.00543 -0.00370 0.00022
80 3PZ 0.00453 0.00000 -0.00283 0.00154 -0.00043
81 8 H 1S 0.01396 0.00000 -0.01699 0.01680 0.00382
82 2S 0.01405 0.00000 -0.01081 0.00804 0.00091
83 3PX 0.00000 -0.00644 0.00000 0.00000 0.00000
84 3PY -0.00043 0.00000 0.00003 0.00096 0.00010
85 3PZ 0.00026 0.00000 -0.00052 -0.00064 -0.00049
86 9 H 1S 0.05013 0.00000 0.01126 0.02793 0.00759
87 2S 0.04033 0.00000 0.00263 0.01710 0.00166
88 3PX 0.00000 0.00729 0.00000 0.00000 0.00000
89 3PY -0.00413 0.00000 -0.00206 -0.00269 -0.00019
90 3PZ -0.00576 0.00000 -0.00009 -0.00160 0.00099
91 10 H 1S -0.02621 0.00000 -0.01960 -0.03408 -0.00068
92 2S -0.03021 0.00000 -0.01149 -0.02150 -0.00028
93 3PX 0.00000 -0.00331 0.00000 0.00000 0.00000
94 3PY 0.00143 0.00000 -0.00064 -0.00025 -0.00009
95 3PZ 0.00174 0.00000 -0.00016 -0.00066 -0.00001
11 12 13 14 15
11 6D+1 0.00264
12 6D-1 0.00000 0.00607
13 6D+2 0.00000 0.00092 0.00150
14 6D-2 -0.00055 0.00000 0.00000 0.00147
15 2 C 1S 0.00000 -0.00055 0.00046 0.00000 2.06087
16 2S 0.00000 0.00187 -0.00212 0.00000 -0.10955
17 3S 0.00000 -0.00147 -0.00009 0.00000 -0.10999
18 4PX 0.00651 0.00000 0.00000 -0.00432 0.00000
19 4PY 0.00000 0.00570 -0.00869 0.00000 0.00621
20 4PZ 0.00000 0.00648 -0.00350 0.00000 0.01390
21 5PX 0.00605 0.00000 0.00000 -0.00007 0.00000
22 5PY 0.00000 0.00199 -0.00144 0.00000 0.00255
23 5PZ 0.00000 0.00334 -0.00151 0.00000 0.01514
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76 7 H 1S -0.00868 0.00000 0.00409 -0.00670 0.00000
77 2S -0.00343 0.00000 0.00251 -0.00196 0.00000
78 3PX 0.00000 -0.00025 0.00000 0.00000 0.00078
79 3PY 0.00064 0.00000 0.00015 0.00065 0.00000
80 3PZ -0.00009 0.00000 -0.00002 -0.00001 0.00000
81 8 H 1S -0.00868 0.00000 -0.00409 -0.00670 0.00000
82 2S -0.00343 0.00000 -0.00251 -0.00196 0.00000
83 3PX 0.00000 -0.00025 0.00000 0.00000 -0.00078
84 3PY -0.00064 0.00000 0.00015 -0.00065 0.00000
85 3PZ -0.00009 0.00000 0.00002 -0.00001 0.00000
86 9 H 1S -0.00249 0.00000 0.00231 0.00051 0.00000
87 2S -0.00085 0.00000 0.00108 0.00022 0.00000
88 3PX 0.00000 -0.00020 0.00000 0.00000 0.00048
89 3PY 0.00027 0.00000 -0.00025 0.00008 0.00000
90 3PZ 0.00000 0.00000 -0.00006 0.00011 0.00000
91 10 H 1S -0.00249 0.00000 -0.00231 0.00051 0.00000
92 2S -0.00085 0.00000 -0.00108 0.00022 0.00000
93 3PX 0.00000 -0.00020 0.00000 0.00000 -0.00048
94 3PY -0.00027 0.00000 -0.00025 -0.00008 0.00000
95 3PZ 0.00000 0.00000 0.00006 0.00011 0.00000
71 72 73 74 75
71 6 H 1S 0.38319
72 2S 0.09051 0.02628
73 3PX 0.00000 0.00000 0.00118
74 3PY 0.00000 0.00000 0.00000 0.00041
75 3PZ -0.04280 -0.00868 0.00000 0.00000 0.00523
76 7 H 1S -0.02063 -0.01227 0.00000 -0.00364 0.00065
77 2S -0.01517 -0.00643 0.00000 -0.00171 0.00121
78 3PX 0.00000 0.00000 0.00021 0.00000 0.00000
79 3PY 0.00086 0.00105 0.00000 0.00006 0.00016
80 3PZ -0.00478 -0.00155 0.00000 0.00017 0.00040
81 8 H 1S -0.02063 -0.01227 0.00000 0.00364 0.00065
82 2S -0.01517 -0.00643 0.00000 0.00171 0.00121
83 3PX 0.00000 0.00000 0.00021 0.00000 0.00000
84 3PY -0.00086 -0.00105 0.00000 0.00006 -0.00016
85 3PZ -0.00478 -0.00155 0.00000 -0.00017 0.00040
86 9 H 1S -0.02073 -0.01262 0.00000 0.00122 0.00031
87 2S -0.01208 -0.00581 0.00000 0.00090 0.00051
88 3PX 0.00000 0.00000 -0.00027 0.00000 0.00000
89 3PY 0.00103 0.00077 0.00000 0.00002 0.00000
90 3PZ -0.00023 -0.00022 0.00000 0.00001 -0.00002
91 10 H 1S -0.02073 -0.01262 0.00000 -0.00122 0.00031
92 2S -0.01208 -0.00581 0.00000 -0.00090 0.00051
93 3PX 0.00000 0.00000 -0.00027 0.00000 0.00000
94 3PY -0.00103 -0.00077 0.00000 0.00002 0.00000
95 3PZ -0.00023 -0.00022 0.00000 -0.00001 -0.00002
76 77 78 79 80
76 7 H 1S 0.37982
77 2S 0.12350 0.04351
78 3PX 0.00000 0.00000 0.00056
79 3PY -0.02853 -0.00848 0.00000 0.00241
80 3PZ -0.01139 -0.00325 0.00000 0.00087 0.00063
81 8 H 1S -0.01470 -0.01366 0.00000 -0.00032 -0.00024
82 2S -0.01366 -0.00590 0.00000 0.00065 0.00052
83 3PX 0.00000 0.00000 -0.00022 0.00000 0.00000
84 3PY 0.00032 -0.00065 0.00000 -0.00011 -0.00007
85 3PZ -0.00024 0.00052 0.00000 0.00007 0.00012
86 9 H 1S -0.01492 -0.01265 0.00000 -0.00144 0.00192
87 2S -0.01029 -0.00589 0.00000 -0.00033 0.00148
88 3PX 0.00000 0.00000 0.00040 0.00000 0.00000
89 3PY -0.00219 -0.00076 0.00000 0.00016 -0.00005
90 3PZ -0.00215 -0.00163 0.00000 -0.00004 -0.00008
91 10 H 1S -0.01406 -0.00751 0.00000 0.00009 -0.00031
92 2S -0.01186 -0.00483 0.00000 0.00055 -0.00025
93 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000
94 3PY 0.00028 0.00018 0.00000 -0.00001 0.00001
95 3PZ -0.00023 -0.00044 0.00000 -0.00006 0.00002
81 82 83 84 85
81 8 H 1S 0.37982
82 2S 0.12350 0.04351
83 3PX 0.00000 0.00000 0.00056
84 3PY 0.02853 0.00848 0.00000 0.00241
85 3PZ -0.01139 -0.00325 0.00000 -0.00087 0.00063
86 9 H 1S -0.01406 -0.00751 0.00000 -0.00009 -0.00031
87 2S -0.01186 -0.00483 0.00000 -0.00055 -0.00025
88 3PX 0.00000 0.00000 -0.00008 0.00000 0.00000
89 3PY -0.00028 -0.00018 0.00000 -0.00001 -0.00001
90 3PZ -0.00023 -0.00044 0.00000 0.00006 0.00002
91 10 H 1S -0.01492 -0.01265 0.00000 0.00144 0.00192
92 2S -0.01029 -0.00589 0.00000 0.00033 0.00148
93 3PX 0.00000 0.00000 0.00040 0.00000 0.00000
94 3PY 0.00219 0.00076 0.00000 0.00016 0.00005
95 3PZ -0.00215 -0.00163 0.00000 0.00004 -0.00008
86 87 88 89 90
86 9 H 1S 0.38122
87 2S 0.13778 0.05404
88 3PX 0.00000 0.00000 0.00053
89 3PY -0.01827 -0.00606 0.00000 0.00114
90 3PZ 0.02406 0.00778 0.00000 -0.00113 0.00183
91 10 H 1S -0.01642 -0.01883 0.00000 0.00205 0.00244
92 2S -0.01883 -0.01234 0.00000 0.00180 0.00066
93 3PX 0.00000 0.00000 0.00024 0.00000 0.00000
94 3PY -0.00205 -0.00180 0.00000 -0.00007 0.00001
95 3PZ 0.00244 0.00066 0.00000 -0.00001 0.00022
91 92 93 94 95
91 10 H 1S 0.38122
92 2S 0.13778 0.05404
93 3PX 0.00000 0.00000 0.00053
94 3PY 0.01827 0.00606 0.00000 0.00114
95 3PZ 0.02406 0.00778 0.00000 0.00113 0.00183
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06087
2 2S -0.02258 0.29561
3 3S -0.01975 0.16552 0.17607
4 4PX 0.00000 0.00000 0.00000 0.34667
5 4PY 0.00000 0.00000 0.00000 0.00000 0.35918
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.14314 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05617
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 0.00026 0.00000 0.00000
16 2S 0.00000 -0.00019 -0.00303 0.00000 -0.00077
17 3S 0.00026 -0.00303 -0.00820 0.00000 -0.00506
18 4PX 0.00000 0.00000 0.00000 -0.00062 0.00000
19 4PY 0.00000 -0.00077 -0.00506 0.00000 -0.00208
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00976 0.00000
22 5PY 0.00082 -0.00861 -0.01150 0.00000 -0.00799
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00011 0.00016 0.00000 0.00051
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 0.00009 0.00001 0.00000 0.00062
28 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
29 3 C 1S 0.00000 -0.00067 -0.00006 0.00000 -0.00020
30 2S -0.00064 0.01334 0.00551 0.00000 0.00320
31 3S -0.00037 0.00433 -0.01622 0.00000 0.00185
32 4PX 0.00000 0.00000 0.00000 0.02639 0.00000
33 4PY -0.00033 0.00464 0.00411 0.00000 -0.00050
34 4PZ -0.00272 0.04044 0.03149 0.00000 0.00856
35 5PX 0.00000 0.00000 0.00000 0.04311 0.00000
36 5PY -0.00022 0.00292 0.00353 0.00000 -0.00010
37 5PZ -0.00194 0.02053 0.01756 0.00000 0.00190
38 6D 0 -0.00065 0.00415 0.00123 0.00000 0.00253
39 6D+1 0.00000 0.00000 0.00000 0.00584 0.00000
40 6D-1 -0.00026 0.00212 0.00109 0.00000 0.00148
41 6D+2 0.00001 -0.00009 -0.00005 0.00000 0.00038
42 6D-2 0.00000 0.00000 0.00000 0.00074 0.00000
43 4 C 1S 0.00000 0.00000 0.00017 0.00000 0.00000
44 2S 0.00000 -0.00020 -0.00285 0.00000 -0.00036
45 3S -0.00005 0.00016 0.00033 0.00000 -0.00273
46 4PX 0.00000 0.00000 0.00000 -0.00022 0.00000
47 4PY 0.00000 -0.00039 -0.00377 0.00000 -0.00022
48 4PZ 0.00000 -0.00021 -0.00420 0.00000 -0.00044
49 5PX 0.00000 0.00000 0.00000 -0.00414 0.00000
50 5PY 0.00025 -0.00299 -0.00634 0.00000 -0.00170
51 5PZ -0.00005 -0.00037 -0.00492 0.00000 -0.00066
52 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00003
53 6D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
54 6D-1 0.00000 0.00024 0.00073 0.00000 0.00006
55 6D+2 0.00000 0.00006 0.00001 0.00000 0.00014
56 6D-2 0.00000 0.00000 0.00000 0.00024 0.00000
57 5 N 1S 0.00000 -0.00031 0.00078 0.00000 -0.00126
58 2S -0.00017 0.00593 -0.00609 0.00000 0.01971
59 3S -0.00131 0.00847 -0.01549 0.00000 0.02770
60 4PX 0.00000 0.00000 0.00000 0.01060 0.00000
61 4PY -0.00072 0.01779 0.00635 0.00000 0.03150
62 4PZ -0.00031 0.00803 0.00463 0.00000 0.01995
63 5PX 0.00000 0.00000 0.00000 0.02184 0.00000
64 5PY -0.00300 0.02400 0.00685 0.00000 0.01068
65 5PZ -0.00147 0.00998 0.00438 0.00000 0.01513
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00034
67 6D+1 0.00000 0.00000 0.00000 0.00059 0.00000
68 6D-1 -0.00022 0.00214 0.00057 0.00000 0.00278
69 6D+2 -0.00010 0.00081 0.00019 0.00000 0.00001
70 6D-2 0.00000 0.00000 0.00000 0.00270 0.00000
71 6 H 1S 0.00001 -0.00078 -0.00590 0.00000 -0.00077
72 2S 0.00007 -0.00130 -0.00371 0.00000 -0.00078
73 3PX 0.00000 0.00000 0.00000 0.00003 0.00000
74 3PY 0.00000 0.00003 0.00001 0.00000 0.00007
75 3PZ 0.00000 -0.00007 -0.00050 0.00000 -0.00006
76 7 H 1S -0.00469 0.05609 0.06414 0.00000 0.11012
77 2S -0.00124 0.01476 0.02416 0.00000 0.02056
78 3PX 0.00000 0.00000 0.00000 0.00323 0.00000
79 3PY -0.00102 0.00668 0.00301 0.00000 0.00552
80 3PZ -0.00018 0.00133 0.00070 0.00000 0.00253
81 8 H 1S 0.00000 0.00000 0.00029 0.00000 0.00001
82 2S 0.00000 0.00001 0.00057 0.00000 0.00045
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00002 0.00000 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S 0.00001 -0.00060 -0.00617 0.00000 0.00002
87 2S 0.00022 -0.00337 -0.01017 0.00000 -0.00006
88 3PX 0.00000 0.00000 0.00000 0.00004 0.00000
89 3PY 0.00000 -0.00001 -0.00004 0.00000 -0.00001
90 3PZ 0.00000 0.00004 0.00001 0.00000 0.00000
91 10 H 1S 0.00000 0.00000 0.00048 0.00000 0.00000
92 2S -0.00001 0.00022 0.00225 0.00000 0.00015
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00002 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.39491
7 5PX 0.00000 0.21926
8 5PY 0.00000 0.00000 0.03871
9 5PZ 0.07108 0.00000 0.00000 0.05135
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00234
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 0.00082 0.00000 0.00000
16 2S 0.00000 0.00000 -0.00861 0.00000 0.00011
17 3S 0.00000 0.00000 -0.01150 0.00000 0.00016
18 4PX 0.00000 -0.00976 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00799 0.00000 0.00051
20 4PZ -0.00009 0.00000 0.00000 -0.00033 0.00000
21 5PX 0.00000 -0.04152 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00734 0.00000 0.00031
23 5PZ -0.00033 0.00000 0.00000 -0.00073 0.00000
24 6D 0 0.00000 0.00000 0.00031 0.00000 0.00003
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00012 0.00000 0.00000 -0.00033 0.00000
27 6D+2 0.00000 0.00000 0.00016 0.00000 0.00006
28 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
29 3 C 1S -0.00265 0.00000 0.00017 -0.00167 -0.00063
30 2S 0.03707 0.00000 -0.00010 0.01802 0.00411
31 3S 0.01779 0.00000 -0.00111 0.00414 0.00141
32 4PX 0.00000 0.04307 0.00000 0.00000 0.00000
33 4PY 0.01468 0.00000 -0.00415 0.00626 0.00240
34 4PZ 0.07877 0.00000 0.00378 0.01246 0.00207
35 5PX 0.00000 0.08636 0.00000 0.00000 0.00000
36 5PY 0.00502 0.00000 -0.00353 0.00400 0.00036
37 5PZ 0.01108 0.00000 0.00132 -0.00135 -0.00034
38 6D 0 0.00300 0.00000 0.00049 -0.00052 -0.00003
39 6D+1 0.00000 0.00398 0.00000 0.00000 0.00000
40 6D-1 0.00308 0.00000 0.00015 0.00021 0.00002
41 6D+2 -0.00015 0.00000 0.00023 -0.00004 -0.00003
42 6D-2 0.00000 0.00066 0.00000 0.00000 0.00000
43 4 C 1S 0.00000 0.00000 0.00043 0.00015 0.00000
44 2S -0.00025 0.00000 -0.00543 -0.00194 0.00000
45 3S -0.00045 0.00000 -0.00720 -0.00075 0.00000
46 4PX 0.00000 -0.00468 0.00000 0.00000 0.00000
47 4PY -0.00090 0.00000 -0.00243 -0.00517 -0.00004
48 4PZ 0.00004 0.00000 -0.00392 -0.00053 -0.00003
49 5PX 0.00000 -0.02039 0.00000 0.00000 0.00000
50 5PY -0.00320 0.00000 -0.00240 -0.00619 -0.00015
51 5PZ 0.00026 0.00000 -0.00297 0.00003 -0.00012
52 6D 0 -0.00001 0.00000 -0.00009 -0.00004 0.00002
53 6D+1 0.00000 -0.00060 0.00000 0.00000 0.00000
54 6D-1 0.00058 0.00000 0.00022 0.00029 0.00000
55 6D+2 0.00010 0.00000 0.00002 0.00001 0.00001
56 6D-2 0.00000 0.00112 0.00000 0.00000 0.00000
57 5 N 1S -0.00068 0.00000 0.00018 -0.00078 0.00000
58 2S 0.01087 0.00000 0.00239 0.00805 0.00000
59 3S 0.01212 0.00000 0.00607 0.00885 0.00000
60 4PX 0.00000 0.01207 0.00000 0.00000 0.00000
61 4PY 0.02715 0.00000 0.00186 0.00497 0.00095
62 4PZ 0.00369 0.00000 0.00436 -0.00125 0.00269
63 5PX 0.00000 0.02457 0.00000 0.00000 0.00000
64 5PY 0.02446 0.00000 -0.00363 0.00764 0.00067
65 5PZ -0.00332 0.00000 0.00421 -0.00342 0.00156
66 6D 0 0.00142 0.00000 0.00004 0.00037 -0.00020
67 6D+1 0.00000 0.00026 0.00000 0.00000 0.00000
68 6D-1 0.00008 0.00000 0.00007 0.00007 -0.00011
69 6D+2 0.00128 0.00000 0.00004 0.00014 -0.00011
70 6D-2 0.00000 0.00198 0.00000 0.00000 0.00000
71 6 H 1S -0.00189 0.00000 -0.00333 -0.00211 0.00065
72 2S -0.00448 0.00000 -0.00121 -0.00445 0.00029
73 3PX 0.00000 0.00020 0.00000 0.00000 0.00000
74 3PY 0.00010 0.00000 0.00002 0.00013 0.00002
75 3PZ 0.00001 0.00000 -0.00030 0.00018 0.00006
76 7 H 1S 0.02280 0.00000 0.04699 0.01103 0.00074
77 2S 0.00452 0.00000 0.01578 0.00420 0.00008
78 3PX 0.00000 0.00321 0.00000 0.00000 0.00000
79 3PY 0.00298 0.00000 -0.00022 0.00042 -0.00002
80 3PZ 0.00057 0.00000 0.00032 0.00038 -0.00012
81 8 H 1S 0.00000 0.00000 0.00058 0.00008 0.00000
82 2S 0.00004 0.00000 0.00176 0.00018 -0.00001
83 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000
84 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
86 9 H 1S -0.00134 0.00000 0.00031 -0.00708 0.00040
87 2S -0.00460 0.00000 0.00013 -0.00762 0.00014
88 3PX 0.00000 0.00043 0.00000 0.00000 0.00000
89 3PY -0.00002 0.00000 -0.00011 -0.00007 0.00000
90 3PZ 0.00020 0.00000 0.00000 0.00030 0.00008
91 10 H 1S 0.00000 0.00000 0.00046 0.00070 0.00000
92 2S 0.00038 0.00000 0.00134 0.00220 0.00000
93 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
94 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
95 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
11 12 13 14 15
11 6D+1 0.00264
12 6D-1 0.00000 0.00607
13 6D+2 0.00000 0.00000 0.00150
14 6D-2 0.00000 0.00000 0.00000 0.00147
15 2 C 1S 0.00000 0.00000 0.00000 0.00000 2.06087
16 2S 0.00000 0.00000 0.00009 0.00000 -0.02258
17 3S 0.00000 0.00000 0.00001 0.00000 -0.01975
18 4PX 0.00000 0.00000 0.00000 0.00008 0.00000
19 4PY 0.00000 0.00000 0.00062 0.00000 0.00000
20 4PZ 0.00000 -0.00012 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
22 5PY 0.00000 0.00000 0.00016 0.00000 0.00000
23 5PZ 0.00000 -0.00033 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00006 0.00000 0.00000
25 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00002 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00012 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
29 3 C 1S 0.00000 -0.00030 0.00001 0.00000 0.00000
30 2S 0.00000 0.00177 -0.00010 0.00000 0.00000
31 3S 0.00000 0.00035 -0.00005 0.00000 -0.00005
32 4PX 0.00635 0.00000 0.00000 0.00045 0.00000
33 4PY 0.00000 0.00242 0.00044 0.00000 0.00000
34 4PZ 0.00000 0.00368 -0.00012 0.00000 0.00000
35 5PX 0.00453 0.00000 0.00000 0.00019 0.00000
36 5PY 0.00000 0.00102 0.00016 0.00000 0.00025
37 5PZ 0.00000 0.00021 -0.00003 0.00000 -0.00005
38 6D 0 0.00000 -0.00025 -0.00001 0.00000 0.00000
39 6D+1 0.00038 0.00000 0.00000 0.00016 0.00000
40 6D-1 0.00000 -0.00058 0.00002 0.00000 0.00000
41 6D+2 0.00000 -0.00018 0.00002 0.00000 0.00000
42 6D-2 -0.00013 0.00000 0.00000 -0.00004 0.00000
43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
44 2S 0.00000 0.00031 0.00002 0.00000 -0.00064
45 3S 0.00000 0.00068 0.00000 0.00000 -0.00037
46 4PX 0.00015 0.00000 0.00000 -0.00002 0.00000
47 4PY 0.00000 0.00098 0.00015 0.00000 -0.00033
48 4PZ 0.00000 0.00002 -0.00001 0.00000 -0.00272
49 5PX 0.00069 0.00000 0.00000 -0.00027 0.00000
50 5PY 0.00000 0.00081 0.00007 0.00000 -0.00022
51 5PZ 0.00000 0.00004 -0.00006 0.00000 -0.00194
52 6D 0 0.00000 0.00001 0.00000 0.00000 -0.00065
53 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
54 6D-1 0.00000 0.00013 0.00000 0.00000 -0.00026
55 6D+2 0.00000 0.00006 0.00000 0.00000 0.00001
56 6D-2 0.00005 0.00000 0.00000 0.00001 0.00000
57 5 N 1S 0.00000 -0.00082 -0.00020 0.00000 0.00000
58 2S 0.00000 0.00703 0.00176 0.00000 -0.00017
59 3S 0.00000 0.00437 0.00107 0.00000 -0.00131
60 4PX 0.00329 0.00000 0.00000 0.00438 0.00000
61 4PY 0.00000 0.00799 0.00045 0.00000 -0.00072
62 4PZ 0.00000 0.00089 0.00364 0.00000 -0.00031
63 5PX 0.00429 0.00000 0.00000 0.00470 0.00000
64 5PY 0.00000 0.00125 -0.00021 0.00000 -0.00300
65 5PZ 0.00000 -0.00055 0.00108 0.00000 -0.00147
66 6D 0 0.00000 0.00002 -0.00011 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00013 0.00000
68 6D-1 0.00000 0.00012 0.00002 0.00000 -0.00022
69 6D+2 0.00000 0.00004 0.00002 0.00000 -0.00010
70 6D-2 -0.00014 0.00000 0.00000 0.00009 0.00000
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3 3S 0.39317
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15 2 C 1S 1.99849
16 2S 0.66403
17 3S 0.39317
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19 4PY 0.67803
20 4PZ 0.72567
21 5PX 0.46333
22 5PY 0.11233
23 5PZ 0.17153
24 6D 0 0.02032
25 6D+1 0.02210
26 6D-1 0.04209
27 6D+2 0.01214
28 6D-2 0.01116
29 3 C 1S 1.99863
30 2S 0.65409
31 3S 0.47404
32 4PX 0.58220
33 4PY 0.71745
34 4PZ 0.72463
35 5PX 0.48883
36 5PY 0.19706
37 5PZ 0.17389
38 6D 0 0.01854
39 6D+1 0.01123
40 6D-1 0.02512
41 6D+2 0.01002
42 6D-2 0.01255
43 4 C 1S 1.99863
44 2S 0.65409
45 3S 0.47404
46 4PX 0.58220
47 4PY 0.71745
48 4PZ 0.72463
49 5PX 0.48883
50 5PY 0.19706
51 5PZ 0.17389
52 6D 0 0.01854
53 6D+1 0.01123
54 6D-1 0.02512
55 6D+2 0.01002
56 6D-2 0.01255
57 5 N 1S 1.99869
58 2S 0.73003
59 3S 0.66479
60 4PX 0.88857
61 4PY 0.77540
62 4PZ 0.76790
63 5PX 0.69065
64 5PY 0.37204
65 5PZ 0.28653
66 6D 0 0.01135
67 6D+1 0.00258
68 6D-1 0.01289
69 6D+2 0.00580
70 6D-2 0.01131
71 6 H 1S 0.72873
72 2S 0.09727
73 3PX 0.01475
74 3PY 0.00614
75 3PZ 0.03764
76 7 H 1S 0.75726
77 2S 0.17587
78 3PX 0.00723
79 3PY 0.02002
80 3PZ 0.00623
81 8 H 1S 0.75726
82 2S 0.17587
83 3PX 0.00723
84 3PY 0.02002
85 3PZ 0.00623
86 9 H 1S 0.75883
87 2S 0.19669
88 3PX 0.00704
89 3PY 0.01057
90 3PZ 0.01568
91 10 H 1S 0.75883
92 2S 0.19669
93 3PX 0.00704
94 3PY 0.01057
95 3PZ 0.01568
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.743817 -0.149090 0.598157 -0.097280 0.440199 -0.029979
2 C -0.149090 4.743817 -0.097280 0.598157 0.440199 -0.029979
3 C 0.598157 -0.097280 4.745298 0.545627 -0.080918 0.006561
4 C -0.097280 0.598157 0.545627 4.745298 -0.080918 0.006561
5 N 0.440199 0.440199 -0.080918 -0.080918 6.147192 0.399763
6 H -0.029979 -0.029979 0.006561 0.006561 0.399763 0.540254
7 H 0.425456 0.003936 -0.029002 0.003613 -0.026503 -0.004154
8 H 0.003936 0.425456 0.003613 -0.029002 -0.026503 -0.004154
9 H -0.038642 0.008214 0.432944 -0.036708 0.003001 -0.000168
10 H 0.008214 -0.038642 -0.036708 0.432944 0.003001 -0.000168
7 8 9 10
1 C 0.425456 0.003936 -0.038642 0.008214
2 C 0.003936 0.425456 0.008214 -0.038642
3 C -0.029002 0.003613 0.432944 -0.036708
4 C 0.003613 -0.029002 -0.036708 0.432944
5 N -0.026503 -0.026503 0.003001 0.003001
6 H -0.004154 -0.004154 -0.000168 -0.000168
7 H 0.596110 -0.000167 -0.002586 -0.000101
8 H -0.000167 0.596110 -0.000101 -0.002586
9 H -0.002586 -0.000101 0.627495 -0.004653
10 H -0.000101 -0.002586 -0.004653 0.627495
Mulliken charges:
1
1 C 0.095212
2 C 0.095212
3 C -0.088292
4 C -0.088292
5 N -0.218512
6 H 0.115465
7 H 0.033398
8 H 0.033398
9 H 0.011204
10 H 0.011204
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.128611
2 C 0.128611
3 C -0.077087
4 C -0.077087
5 N -0.103047
Electronic spatial extent (au): <R**2>= 304.6496
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.9794 Tot= 1.9794
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -34.1111 YY= -26.5581 ZZ= -23.5965
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.0226 YY= 1.5305 ZZ= 4.4921
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 12.6232 XYY= 0.0000
XXY= 0.0000 XXZ= 2.5431 XZZ= 0.0000 YZZ= 0.0000
YYZ= 3.2491 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -37.6528 YYYY= -173.4702 ZZZZ= -147.7738 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -43.4296 XXZZ= -40.3028 YYZZ= -54.9077
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.612755759498D+02 E-N=-8.097762493618D+02 KE= 2.086390875213D+02
Symmetry A1 KE= 1.258698115334D+02
Symmetry A2 KE= 2.207469588703D+00
Symmetry B1 KE= 4.881076168769D+00
Symmetry B2 KE= 7.568073023044D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.604883 22.120939
2 (B2)--O -11.251455 16.026414
3 (A1)--O -11.251416 16.025435
4 (A1)--O -11.208471 16.021639
5 (B2)--O -11.207474 16.030085
6 (A1)--O -1.289181 1.811387
7 (A1)--O -1.037571 1.637990
8 (B2)--O -0.974249 1.627565
9 (A1)--O -0.788880 1.450270
10 (B2)--O -0.763734 1.441167
11 (A1)--O -0.732338 1.127942
12 (A1)--O -0.587242 1.390638
13 (B2)--O -0.578546 1.387298
14 (B1)--O -0.562751 1.177096
15 (B2)--O -0.542490 1.327836
16 (A1)--O -0.521524 1.348668
17 (B1)--O -0.340503 1.263443
18 (A2)--O -0.292903 1.103735
19 (A1)--V 0.179032 0.643103
20 (B1)--V 0.193259 1.349562
21 (A1)--V 0.230453 0.639145
22 (B2)--V 0.230823 0.570188
23 (A2)--V 0.247141 1.167825
24 (A1)--V 0.249505 0.689051
25 (B2)--V 0.256496 0.612070
26 (A1)--V 0.398985 1.188521
27 (B2)--V 0.400223 1.210972
28 (A1)--V 0.457339 1.109920
29 (B2)--V 0.477071 1.068416
30 (A1)--V 0.573094 1.379838
31 (B2)--V 0.622803 1.930439
32 (B1)--V 0.696611 1.815639
33 (A1)--V 0.697316 1.875265
34 (B2)--V 0.730901 1.994142
35 (A2)--V 0.739142 1.842389
36 (A1)--V 0.749987 2.030362
37 (B2)--V 0.763073 2.122813
38 (B1)--V 0.779217 2.021420
39 (A1)--V 0.780990 2.248985
40 (A2)--V 0.862422 2.262820
41 (A1)--V 0.878397 2.125515
42 (B2)--V 0.889267 2.161450
43 (B2)--V 0.978623 2.436771
44 (A1)--V 0.980430 2.069357
45 (A1)--V 1.004828 2.546845
46 (B1)--V 1.063629 2.860376
47 (B2)--V 1.077338 2.182520
48 (B1)--V 1.089771 1.782611
49 (B2)--V 1.131498 2.517405
50 (A1)--V 1.146304 2.129972
51 (B1)--V 1.242081 1.849279
52 (A1)--V 1.250869 2.089388
53 (B2)--V 1.279135 2.235804
54 (A2)--V 1.299312 1.955982
55 (A2)--V 1.335030 1.932439
56 (B2)--V 1.357506 2.476620
57 (B1)--V 1.374072 2.015597
58 (A1)--V 1.467212 2.442766
59 (A1)--V 1.554011 2.437958
60 (B2)--V 1.570142 2.176392
61 (A1)--V 1.699971 2.436484
62 (A2)--V 1.763926 2.257339
63 (B2)--V 1.768811 2.468898
64 (A1)--V 1.769238 2.370720
65 (B1)--V 1.798256 2.328173
66 (A1)--V 1.862779 2.551232
67 (B1)--V 1.900181 2.350741
68 (B2)--V 1.972381 3.029821
69 (B1)--V 1.993653 2.622781
70 (B2)--V 2.011695 2.854735
71 (A1)--V 2.025749 3.295996
72 (A2)--V 2.057567 2.616480
73 (B2)--V 2.080594 3.161281
74 (A1)--V 2.104128 3.195982
75 (A2)--V 2.112221 2.724959
76 (B1)--V 2.156395 2.679741
77 (B2)--V 2.197639 3.174187
78 (A1)--V 2.226871 3.519753
79 (A1)--V 2.302616 3.348018
80 (B2)--V 2.329570 3.575356
81 (A1)--V 2.489531 4.024581
82 (A2)--V 2.508050 3.082040
83 (B2)--V 2.509958 3.572969
84 (A2)--V 2.649646 3.460444
85 (B2)--V 2.712961 3.819505
86 (A1)--V 2.734729 4.226783
87 (B1)--V 2.756940 3.578150
88 (A1)--V 2.806388 4.220628
89 (B2)--V 2.953883 4.305110
90 (B2)--V 2.982236 4.584929
91 (A1)--V 3.001231 4.406581
92 (A1)--V 3.071588 4.750912
93 (B2)--V 3.173330 4.714969
94 (B2)--V 3.713851 5.117191
95 (A1)--V 3.793427 5.225429
Total kinetic energy from orbitals= 2.086390875213D+02
Leave Link 601 at Wed Nov 4 01:57:49 2020, MaxMem= 33554432 cpu: 14.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C4H5N1\LOOS\04-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\pyrrole\\0,1\C,0,0.,1.121456862
5,0.3316701183\C,0,0.,-1.1214568625,0.3316701183\C,0,0.,0.7121077476,-
0.9816602775\C,0,0.,-0.7121077476,-0.9816602775\N,0,0.,0.,1.1162167223
\H,0,0.,0.,2.1180706984\H,0,0.,2.104264756,0.7664084148\H,0,0.,-2.1042
64756,0.7664084148\H,0,0.,1.3585384386,-1.8406753547\H,0,0.,-1.3585384
386,-1.8406753547\\Version=ES64L-G09RevD.01\State=1-A1\HF=-208.8286147
\MP2=-209.5243366\MP3=-209.5492178\MP4D=-209.5666211\MP4DQ=-209.548952
\MP4SDQ=-209.5540933\CCSD=-209.5543275\CCSD(T)=-209.5835546\RMSD=7.960
e-09\PG=C02V [C2(N1H1),SGV(C4H4)]\\@
HE THAT FOLLOWS NATURE IS NEVER LOST.
-- BACON
Job cpu time: 0 days 4 hours 50 minutes 4.5 seconds.
File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Nov 4 01:57:50 2020.
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