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Ec/output/CCSDT/tetrazine_CCSDT.out

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Entering Gaussian System, Link 0=g09
Input=tetrazine_CCSDT.inp
Output=tetrazine_CCSDT.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145079/Gau-8701.inp" -scrdir="/mnt/beegfs/tmpdir/1145079/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8702.
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 22:13:21 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------
tetrazine
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 2.38208
C 0. 0. -2.38208
N 2.25673 0. 1.24973
N -2.25673 0. 1.24973
N 2.25673 0. -1.24973
N -2.25673 0. -1.24973
H 0. 0. 4.41851
H 0. 0. -4.41851
NAtoms= 8 NQM= 8 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
IAtWgt= 12 12 14 14 14 14 1 1
AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250
NucSpn= 0 0 2 2 2 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 22:13:21 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 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 1.194211 0.000000 0.661330
4 7 0 -1.194211 0.000000 0.661330
5 7 0 1.194211 0.000000 -0.661330
6 7 0 -1.194211 0.000000 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.521087 0.000000
3 N 1.336113 2.262684 0.000000
4 N 1.336113 2.262684 2.388423 0.000000
5 N 2.262684 1.336113 1.322660 2.730200 0.000000
6 N 2.262684 1.336113 2.730200 1.322660 2.388423
7 H 1.077631 3.598718 2.058628 2.058628 3.228493
8 H 3.598718 1.077631 3.228493 3.228493 2.058628
6 7 8
6 N 0.000000
7 H 3.228493 0.000000
8 H 2.058628 4.676349 0.000000
Stoichiometry C2H2N4
Framework group D2H[C2"(HC.CH),SG(N4)]
Deg. of freedom 4
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 0.000000 1.194211 0.661330
4 7 0 0.000000 -1.194211 0.661330
5 7 0 0.000000 1.194211 -0.661330
6 7 0 0.000000 -1.194211 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475
Leave Link 202 at Tue Nov 3 22:13:22 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 142 were deleted.
There are 22 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 15 symmetry adapted cartesian basis functions of B3G symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 22 symmetry adapted cartesian basis functions of B1U symmetry.
There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 14 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 20 symmetry adapted basis functions of B1U symmetry.
There are 14 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
94 basis functions, 212 primitive gaussians, 100 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 212.8576748110 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= 8 NActive= 8 NUniq= 3 SFac= 4.00D+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 22:13:23 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= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8
Leave Link 302 at Tue Nov 3 22:13:43 2020, MaxMem= 33554432 cpu: 18.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 22:13:45 2020, MaxMem= 33554432 cpu: 1.9
(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= -294.758814856445
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
(AG) (B2G) (B1U) (B3G)
Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
The electronic state of the initial guess is 1-AG.
Leave Link 401 at Tue Nov 3 22:13:59 2020, MaxMem= 33554432 cpu: 13.7
(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=11339634.
IVT= 50706 IEndB= 50706 NGot= 33554432 MDV= 32185238
LenX= 32185238 LenY= 32174797
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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -294.526372633995
DIIS: error= 4.48D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -294.526372633995 IErMin= 1 ErrMin= 4.48D-02
ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-01 BMatP= 1.59D-01
IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.444 Goal= None Shift= 0.000
GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02
Cycle 2 Pass 1 IDiag 1:
E= -294.612876483141 Delta-E= -0.086503849146 Rises=F Damp=F
DIIS: error= 5.41D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -294.612876483141 IErMin= 2 ErrMin= 5.41D-03
ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 1.59D-01
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
Coeff-Com: -0.218D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.206D-01 0.102D+01
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02
Cycle 3 Pass 1 IDiag 1:
E= -294.615467440878 Delta-E= -0.002590957737 Rises=F Damp=F
DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -294.615467440878 IErMin= 3 ErrMin= 1.47D-03
ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-04 BMatP= 3.07D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
Coeff-Com: -0.148D-01 0.114D+00 0.901D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.145D-01 0.112D+00 0.902D+00
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03
Cycle 4 Pass 1 IDiag 1:
E= -294.615707191041 Delta-E= -0.000239750163 Rises=F Damp=F
DIIS: error= 6.77D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -294.615707191041 IErMin= 4 ErrMin= 6.77D-04
ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-05 BMatP= 2.24D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03
Cycle 5 Pass 1 IDiag 1:
E= -294.615739433275 Delta-E= -0.000032242234 Rises=F Damp=F
DIIS: error= 1.50D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -294.615739433275 IErMin= 5 ErrMin= 1.50D-04
ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-06 BMatP= 2.85D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04
Cycle 6 Pass 1 IDiag 1:
E= -294.615742799295 Delta-E= -0.000003366020 Rises=F Damp=F
DIIS: error= 3.73D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -294.615742799295 IErMin= 6 ErrMin= 3.73D-05
ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 2.35D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04
Cycle 7 Pass 1 IDiag 1:
E= -294.615743025930 Delta-E= -0.000000226635 Rises=F Damp=F
DIIS: error= 1.55D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -294.615743025930 IErMin= 7 ErrMin= 1.55D-05
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff-Com: 0.138D+01
Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff: 0.138D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04
Cycle 8 Pass 1 IDiag 1:
E= -294.615743072652 Delta-E= -0.000000046722 Rises=F Damp=F
DIIS: error= 3.24D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -294.615743072652 IErMin= 8 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-10 BMatP= 1.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff-Com: -0.375D+00 0.131D+01
Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff: -0.375D+00 0.131D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05
Cycle 9 Pass 1 IDiag 1:
E= -294.615743073677 Delta-E= -0.000000001025 Rises=F Damp=F
DIIS: error= 4.41D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -294.615743073677 IErMin= 9 ErrMin= 4.41D-07
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-12 BMatP= 3.95D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff-Com: 0.113D-01-0.207D+00 0.119D+01
Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff: 0.113D-01-0.207D+00 0.119D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.02D-09 OVMax= 1.44D-06
Cycle 10 Pass 1 IDiag 1:
E= -294.615743073702 Delta-E= -0.000000000026 Rises=F Damp=F
DIIS: error= 4.65D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -294.615743073702 IErMin=10 ErrMin= 4.65D-08
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 7.91D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.57D-11 OVMax= 3.20D-07
Cycle 11 Pass 1 IDiag 1:
E= -294.615743073693 Delta-E= 0.000000000009 Rises=F Damp=F
DIIS: error= 5.15D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -294.615743073702 IErMin=11 ErrMin= 5.15D-09
ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-15 BMatP= 2.15D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 9.32D-12 OVMax= 4.31D-08
SCF Done: E(RHF) = -294.615743074 A.U. after 11 cycles
NFock= 11 Conv=0.23D-08 -V/T= 2.0015
KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02
Leave Link 502 at Tue Nov 3 22:16:33 2020, MaxMem= 33554432 cpu: 153.2
(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 1.17D-04
Largest core mixing into a valence orbital is 5.64D-05
Range of M.O.s used for correlation: 7 94
NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73
Leave Link 801 at Tue Nov 3 22:16:38 2020, MaxMem= 33554432 cpu: 5.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 15 LenV= 33186349
LASXX= 579551 LTotXX= 579551 LenRXX= 1182837
LTotAB= 603286 MaxLAS= 2148960 LenRXY= 0
NonZer= 1762388 LenScr= 3276800 LnRSAI= 2148960
LnScr1= 3670016 LExtra= 0 Total= 10278613
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 8
JobTyp=0 Pass 1: I= 1 to 15.
(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 = 0.4569866935D-01 E2= -0.1247815778D+00
alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00
beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00
ANorm= 0.1148348963D+01
E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03
Leave Link 804 at Tue Nov 3 22:21:49 2020, MaxMem= 33554432 cpu: 310.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=11290630.
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= 4465 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= 240
NAB= 120 NAA= 0 NBB= 0.
MP4(R+Q)= 0.27330193D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.8272941D+00 conv= 1.00D-05.
RLE energy= -0.8726544259
E3= -0.35339684D-02 EUMP3= -0.29551520003D+03
E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03
E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.87203400 E(Corr)= -295.48777707
NORM(A)= 0.11404636D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.0993321D-01 conv= 1.00D-05.
RLE energy= -0.9070702322
DE(Corr)= -0.90537626 E(CORR)= -295.52111934 Delta=-3.33D-02
NORM(A)= 0.11557164D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.8650930D-01 conv= 1.00D-05.
RLE energy= -0.9084971932
DE(Corr)= -0.90576348 E(CORR)= -295.52150655 Delta=-3.87D-04
NORM(A)= 0.11585971D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.0746756D-02 conv= 1.00D-05.
RLE energy= -0.9089120518
DE(Corr)= -0.90869561 E(CORR)= -295.52443868 Delta=-2.93D-03
NORM(A)= 0.11598028D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.1717087D-02 conv= 1.00D-05.
RLE energy= -0.9091268229
DE(Corr)= -0.90904780 E(CORR)= -295.52479087 Delta=-3.52D-04
NORM(A)= 0.11601629D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.0543484D-03 conv= 1.00D-05.
RLE energy= -0.9090931109
DE(Corr)= -0.90909615 E(CORR)= -295.52483922 Delta=-4.84D-05
NORM(A)= 0.11601837D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.1012829D-03 conv= 1.00D-05.
RLE energy= -0.9090913533
DE(Corr)= -0.90910234 E(CORR)= -295.52484542 Delta=-6.19D-06
NORM(A)= 0.11601877D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.1162892D-04 conv= 1.00D-05.
RLE energy= -0.9090983860
DE(Corr)= -0.90909948 E(CORR)= -295.52484255 Delta= 2.86D-06
NORM(A)= 0.11601910D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.5475912D-04 conv= 1.00D-05.
RLE energy= -0.9090998366
DE(Corr)= -0.90910009 E(CORR)= -295.52484317 Delta=-6.15D-07
NORM(A)= 0.11601917D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0138503D-04 conv= 1.00D-05.
RLE energy= -0.9091004723
DE(Corr)= -0.90910034 E(CORR)= -295.52484341 Delta=-2.44D-07
NORM(A)= 0.11601923D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.4674646D-05 conv= 1.00D-05.
RLE energy= -0.9091008611
DE(Corr)= -0.90910075 E(CORR)= -295.52484383 Delta=-4.16D-07
NORM(A)= 0.11601927D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.0331127D-05 conv= 1.00D-05.
RLE energy= -0.9091008880
DE(Corr)= -0.90910083 E(CORR)= -295.52484390 Delta=-7.70D-08
NORM(A)= 0.11601930D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0264553D-05 conv= 1.00D-05.
RLE energy= -0.9091009430
DE(Corr)= -0.90910093 E(CORR)= -295.52484400 Delta=-1.02D-07
NORM(A)= 0.11601931D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 240
NAB= 120 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.0364771D-06 conv= 1.00D-05.
RLE energy= -0.9091009617
DE(Corr)= -0.90910095 E(CORR)= -295.52484403 Delta=-2.12D-08
NORM(A)= 0.11601931D+01
CI/CC converged in 14 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 4.04D-06 Conv= 1.00D-05
Largest amplitude= 9.98D-02
IPart= 1 IA= 5 10.73% done.
IPart= 1 IA= 9 20.85% done.
IPart= 1 IA= 13 30.37% done.
IPart= 1 IA= 18 41.40% done.
IPart= 1 IA= 23 51.48% done.
IPart= 1 IA= 28 60.62% done.
IPart= 1 IA= 34 70.32% done.
IPart= 1 IA= 42 81.13% done.
IPart= 1 IA= 51 90.37% done.
Time for triples= 1032.74 seconds.
T4(CCSD)= -0.44469035D-01
T5(CCSD)= 0.13217683D-02
CCSD(T)= -0.29556799129D+03
Discarding MO integrals.
Leave Link 913 at Tue Nov 3 23:47:56 2020, MaxMem= 33554432 cpu: 5165.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (B2U) (AG) (B3G) (B1U) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B2U) (B1U)
(AG) (B1G) (B2G) (B3G)
Virtual (AU) (B3U) (B1U) (AG) (B2G) (B3G) (AG) (B2U) (B1U)
(B1U) (B3G) (B3U) (B2G) (AG) (B2U) (AG) (B1U)
(B2U) (B3G) (B1U) (AG) (AG) (B1U) (B1G) (B3G)
(B3U) (AU) (AG) (B1U) (B2U) (B3U) (B2G) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B2G) (B3U)
(B1U) (B1U) (B2U) (B3U) (AG) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (B3G) (AG) (B2G) (AU) (B2U)
(AG) (B1U) (B1U) (B3G) (B3G) (B1U)
The electronic state is 1-AG.
Alpha occ. eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
Alpha occ. eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
Alpha occ. eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
Alpha occ. eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
Alpha occ. eigenvalues -- -0.41619
Alpha virt. eigenvalues -- 0.03523 0.08577 0.20498 0.20513 0.29366
Alpha virt. eigenvalues -- 0.32588 0.35353 0.43327 0.48268 0.51321
Alpha virt. eigenvalues -- 0.60619 0.64646 0.68436 0.69138 0.69270
Alpha virt. eigenvalues -- 0.72478 0.83202 0.87211 0.89848 0.91353
Alpha virt. eigenvalues -- 0.91401 0.96359 0.97374 0.97798 1.02637
Alpha virt. eigenvalues -- 1.03564 1.06904 1.09392 1.09639 1.13872
Alpha virt. eigenvalues -- 1.16099 1.17680 1.27904 1.29213 1.35012
Alpha virt. eigenvalues -- 1.38233 1.47488 1.54369 1.57601 1.62225
Alpha virt. eigenvalues -- 1.66383 1.69047 1.72519 1.78833 1.79688
Alpha virt. eigenvalues -- 1.86355 1.89485 1.89884 1.97973 1.98312
Alpha virt. eigenvalues -- 2.02406 2.18253 2.31677 2.36442 2.36552
Alpha virt. eigenvalues -- 2.41289 2.44666 2.51908 2.55265 2.60774
Alpha virt. eigenvalues -- 2.63835 2.66536 2.75444 2.76997 2.81341
Alpha virt. eigenvalues -- 3.00858 3.01115 3.08034 3.10869 3.20188
Alpha virt. eigenvalues -- 3.22141 3.43104 3.76514
Molecular Orbital Coefficients:
1 2 3 4 5
(B2U)--O (AG)--O (B3G)--O (B1U)--O (B1U)--O
Eigenvalues -- -15.66322 -15.66319 -15.66235 -15.66235 -11.34361
1 1 C 1S 0.00000 0.00006 0.00000 0.00012 0.70513
2 2S 0.00000 -0.00010 0.00000 0.00029 0.01264
3 3S 0.00000 0.00346 0.00000 0.00323 -0.00068
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.00009 0.00000 0.00005 0.00000 0.00000
6 4PZ 0.00000 0.00013 0.00000 -0.00012 -0.00047
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00156 0.00000 0.00149 0.00000 0.00000
9 5PZ 0.00000 -0.00244 0.00000 -0.00206 -0.00153
10 6D 0 0.00000 0.00042 0.00000 0.00010 0.00011
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00044 0.00000 0.00046 0.00000 0.00000
13 6D+2 0.00000 0.00022 0.00000 0.00042 -0.00071
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00006 0.00000 -0.00012 -0.70513
16 2S 0.00000 -0.00010 0.00000 -0.00029 -0.01264
17 3S 0.00000 0.00346 0.00000 -0.00323 0.00068
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.00009 0.00000 -0.00005 0.00000 0.00000
20 4PZ 0.00000 -0.00013 0.00000 -0.00012 -0.00047
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00156 0.00000 -0.00149 0.00000 0.00000
23 5PZ 0.00000 0.00244 0.00000 -0.00206 -0.00153
24 6D 0 0.00000 0.00042 0.00000 -0.00010 -0.00011
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.00044 0.00000 0.00046 0.00000 0.00000
27 6D+2 0.00000 0.00022 0.00000 -0.00042 0.00071
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.49864 0.49867 0.49867 0.49870 -0.00014
30 2S 0.00832 0.00844 0.00820 0.00844 0.00052
31 3S -0.00310 -0.00390 -0.00363 -0.00576 -0.00287
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00111 -0.00098 -0.00107 -0.00099 -0.00007
34 4PZ -0.00060 -0.00069 -0.00060 -0.00063 0.00007
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00092 0.00153 0.00131 0.00173 0.00162
37 5PZ -0.00008 0.00054 -0.00013 0.00133 0.00039
38 6D 0 -0.00022 -0.00007 0.00032 0.00037 -0.00022
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00001 -0.00008 -0.00004 -0.00010 0.00006
41 6D+2 -0.00013 -0.00005 -0.00019 -0.00014 0.00026
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.49864 0.49867 -0.49867 0.49870 -0.00014
44 2S -0.00832 0.00844 -0.00820 0.00844 0.00052
45 3S 0.00310 -0.00390 0.00363 -0.00576 -0.00287
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.00111 0.00098 -0.00107 0.00099 0.00007
48 4PZ 0.00060 -0.00069 0.00060 -0.00063 0.00007
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00092 -0.00153 0.00131 -0.00173 -0.00162
51 5PZ 0.00008 0.00054 0.00013 0.00133 0.00039
52 6D 0 0.00022 -0.00007 -0.00032 0.00037 -0.00022
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00001 0.00008 -0.00004 0.00010 -0.00006
55 6D+2 0.00013 -0.00005 0.00019 -0.00014 0.00026
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.49864 0.49867 -0.49867 -0.49870 0.00014
58 2S 0.00832 0.00844 -0.00820 -0.00844 -0.00052
59 3S -0.00310 -0.00390 0.00363 0.00576 0.00287
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00111 -0.00098 0.00107 0.00099 0.00007
62 4PZ 0.00060 0.00069 -0.00060 -0.00063 0.00007
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00092 0.00153 -0.00131 -0.00173 -0.00162
65 5PZ 0.00008 -0.00054 -0.00013 0.00133 0.00039
66 6D 0 -0.00022 -0.00007 -0.00032 -0.00037 0.00022
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00001 0.00008 -0.00004 -0.00010 0.00006
69 6D+2 -0.00013 -0.00005 0.00019 0.00014 -0.00026
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.49864 0.49867 0.49867 -0.49870 0.00014
72 2S -0.00832 0.00844 0.00820 -0.00844 -0.00052
73 3S 0.00310 -0.00390 -0.00363 0.00576 0.00287
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.00111 0.00098 0.00107 -0.00099 -0.00007
76 4PZ -0.00060 0.00069 0.00060 -0.00063 0.00007
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00092 -0.00153 -0.00131 0.00173 0.00162
79 5PZ -0.00008 -0.00054 0.00013 0.00133 0.00039
80 6D 0 0.00022 -0.00007 0.00032 -0.00037 0.00022
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 -0.00001 -0.00008 -0.00004 0.00010 -0.00006
83 6D+2 0.00013 -0.00005 -0.00019 0.00014 -0.00026
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 -0.00015 0.00000 0.00000 -0.00018
86 2S 0.00000 0.00069 0.00000 0.00046 0.00114
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00026 0.00000 -0.00021 0.00000 0.00000
89 3PZ 0.00000 0.00017 0.00000 0.00006 0.00028
90 8 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00018
91 2S 0.00000 0.00069 0.00000 -0.00046 -0.00114
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.00026 0.00000 0.00021 0.00000 0.00000
94 3PZ 0.00000 -0.00017 0.00000 0.00006 0.00028
6 7 8 9 10
(AG)--O (AG)--O (B2U)--O (B1U)--O (B3G)--O
Eigenvalues -- -11.34357 -1.44331 -1.33884 -1.19289 -1.02653
1 1 C 1S 0.70511 -0.07082 0.00000 -0.11755 0.00000
2 2S 0.01234 0.14216 0.00000 0.23941 0.00000
3 3S -0.00213 0.01780 0.00000 0.11035 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.11250 0.00000 0.23860
6 4PZ -0.00032 -0.07020 0.00000 -0.05542 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.00050 0.00000 0.01760
9 5PZ -0.00117 0.01277 0.00000 -0.02485 0.00000
10 6D 0 0.00022 -0.00183 0.00000 -0.00743 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.02543 0.00000 -0.02747
13 6D+2 -0.00066 -0.01127 0.00000 -0.01897 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.70511 -0.07082 0.00000 0.11755 0.00000
16 2S 0.01234 0.14216 0.00000 -0.23941 0.00000
17 3S -0.00213 0.01780 0.00000 -0.11035 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.11250 0.00000 -0.23860
20 4PZ 0.00032 0.07020 0.00000 -0.05542 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00050 0.00000 -0.01760
23 5PZ 0.00117 -0.01277 0.00000 -0.02485 0.00000
24 6D 0 0.00022 -0.00183 0.00000 0.00743 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.02543 0.00000 -0.02747
27 6D+2 -0.00066 -0.01127 0.00000 0.01897 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.00018 -0.09465 -0.10703 -0.07248 -0.09196
30 2S 0.00029 0.19515 0.22455 0.15394 0.20240
31 3S -0.00092 0.16362 0.18595 0.15363 0.21089
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY -0.00005 -0.06048 -0.03136 -0.08185 -0.06488
34 4PZ -0.00010 -0.06249 -0.08684 0.07240 0.09942
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39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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41 6D+2 0.00022 -0.00782 -0.00283 -0.01065 -0.00654
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.00018 -0.09465 0.10703 -0.07248 0.09196
44 2S 0.00029 0.19515 -0.22455 0.15394 -0.20240
45 3S -0.00092 0.16362 -0.18595 0.15363 -0.21089
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
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48 4PZ -0.00010 -0.06249 0.08684 0.07240 -0.09942
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52 6D 0 -0.00003 0.00927 -0.01642 -0.01018 0.00718
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54 6D-1 -0.00014 -0.00138 0.00189 0.00933 -0.01095
55 6D+2 0.00022 -0.00782 0.00283 -0.01065 0.00654
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S -0.00018 -0.09465 -0.10703 0.07248 0.09196
58 2S 0.00029 0.19515 0.22455 -0.15394 -0.20240
59 3S -0.00092 0.16362 0.18595 -0.15363 -0.21089
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00005 -0.06048 -0.03136 0.08185 0.06488
62 4PZ 0.00010 0.06249 0.08684 0.07240 0.09942
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00071 -0.03252 -0.01829 0.03697 0.02750
65 5PZ 0.00010 0.01681 0.02027 0.01796 0.04576
66 6D 0 -0.00003 0.00927 0.01642 0.01018 0.00718
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.00014 -0.00138 -0.00189 -0.00933 -0.01095
69 6D+2 0.00022 -0.00782 -0.00283 0.01065 0.00654
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00018 -0.09465 0.10703 0.07248 -0.09196
72 2S 0.00029 0.19515 -0.22455 -0.15394 0.20240
73 3S -0.00092 0.16362 -0.18595 -0.15363 0.21089
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00005 0.06048 -0.03136 -0.08185 0.06488
76 4PZ 0.00010 0.06249 -0.08684 0.07240 -0.09942
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.00071 0.03252 -0.01829 -0.03697 0.02750
79 5PZ 0.00010 0.01681 -0.02027 0.01796 -0.04576
80 6D 0 -0.00003 0.00927 -0.01642 0.01018 -0.00718
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00014 0.00138 -0.00189 0.00933 -0.01095
83 6D+2 0.00022 -0.00782 0.00283 0.01065 -0.00654
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00018 0.02416 0.00000 0.07806 0.00000
86 2S 0.00130 -0.00593 0.00000 0.00999 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00517 0.00000 0.00520
89 3PZ 0.00026 -0.00609 0.00000 -0.01275 0.00000
90 8 H 1S -0.00018 0.02416 0.00000 -0.07806 0.00000
91 2S 0.00130 -0.00593 0.00000 -0.00999 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00517 0.00000 -0.00520
94 3PZ -0.00026 0.00609 0.00000 -0.01275 0.00000
11 12 13 14 15
(AG)--O (B2U)--O (AG)--O (B1U)--O (B3U)--O
Eigenvalues -- -0.96009 -0.78979 -0.75033 -0.69891 -0.64524
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2 2S 0.23633 0.00000 0.01289 0.09252 0.00000
3 3S 0.16994 0.00000 0.04349 0.08794 0.00000
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6 4PZ 0.02836 0.00000 0.24925 0.29810 0.00000
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8 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
9 5PZ -0.01410 0.00000 0.07397 0.10604 0.00000
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16 2S 0.23633 0.00000 0.01289 -0.09252 0.00000
17 3S 0.16994 0.00000 0.04349 -0.08794 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.20435
19 4PY 0.00000 0.27315 0.00000 0.00000 0.00000
20 4PZ -0.02836 0.00000 -0.24925 0.29810 0.00000
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22 5PY 0.00000 0.04388 0.00000 0.00000 0.00000
23 5PZ 0.01410 0.00000 -0.07397 0.10604 0.00000
24 6D 0 -0.00514 0.00000 -0.00871 -0.01659 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.02255
26 6D-1 0.00000 0.01678 0.00000 0.00000 0.00000
27 6D+2 -0.01279 0.00000 0.00442 -0.01466 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.03371 -0.00192 -0.02750 0.04337 0.00000
30 2S -0.07649 -0.00131 0.06501 -0.10042 0.00000
31 3S -0.09166 0.01482 0.09630 -0.13204 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
33 4PY -0.11596 -0.15259 0.18828 0.03581 0.00000
34 4PZ 0.17786 0.23527 0.03781 -0.02071 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
36 5PY -0.03420 -0.06202 0.09969 0.00554 0.00000
37 5PZ 0.06286 0.09870 0.02947 -0.00202 0.00000
38 6D 0 -0.01922 -0.01805 0.00869 0.01154 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
40 6D-1 -0.00575 -0.00706 -0.01463 -0.00274 0.00000
41 6D+2 -0.00860 -0.00916 0.01197 0.00422 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
43 4 N 1S 0.03371 0.00192 -0.02750 0.04337 0.00000
44 2S -0.07649 0.00131 0.06501 -0.10042 0.00000
45 3S -0.09166 -0.01482 0.09630 -0.13204 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
47 4PY 0.11596 -0.15259 -0.18828 -0.03581 0.00000
48 4PZ 0.17786 -0.23527 0.03781 -0.02071 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
50 5PY 0.03420 -0.06202 -0.09969 -0.00554 0.00000
51 5PZ 0.06286 -0.09870 0.02947 -0.00202 0.00000
52 6D 0 -0.01922 0.01805 0.00869 0.01154 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01410
54 6D-1 0.00575 -0.00706 0.01463 0.00274 0.00000
55 6D+2 -0.00860 0.00916 0.01197 0.00422 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
57 5 N 1S 0.03371 -0.00192 -0.02750 -0.04337 0.00000
58 2S -0.07649 -0.00131 0.06501 0.10042 0.00000
59 3S -0.09166 0.01482 0.09630 0.13204 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
61 4PY -0.11596 -0.15259 0.18828 -0.03581 0.00000
62 4PZ -0.17786 -0.23527 -0.03781 -0.02071 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
64 5PY -0.03420 -0.06202 0.09969 -0.00554 0.00000
65 5PZ -0.06286 -0.09870 -0.02947 -0.00202 0.00000
66 6D 0 -0.01922 -0.01805 0.00869 -0.01154 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
68 6D-1 0.00575 0.00706 0.01463 -0.00274 0.00000
69 6D+2 -0.00860 -0.00916 0.01197 -0.00422 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01904
71 6 N 1S 0.03371 0.00192 -0.02750 -0.04337 0.00000
72 2S -0.07649 0.00131 0.06501 0.10042 0.00000
73 3S -0.09166 -0.01482 0.09630 0.13204 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.23089
75 4PY 0.11596 -0.15259 -0.18828 0.03581 0.00000
76 4PZ -0.17786 0.23527 -0.03781 -0.02071 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.14682
78 5PY 0.03420 -0.06202 -0.09969 0.00554 0.00000
79 5PZ -0.06286 0.09870 -0.02947 -0.00202 0.00000
80 6D 0 -0.01922 0.01805 0.00869 -0.01154 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.01410
82 6D-1 -0.00575 0.00706 -0.01463 0.00274 0.00000
83 6D+2 -0.00860 0.00916 0.01197 -0.00422 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.01904
85 7 H 1S 0.13583 0.00000 0.18909 0.29390 0.00000
86 2S 0.01526 0.00000 0.04136 0.06830 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
88 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
89 3PZ -0.01601 0.00000 -0.01862 -0.02374 0.00000
90 8 H 1S 0.13583 0.00000 0.18909 -0.29390 0.00000
91 2S 0.01526 0.00000 0.04136 -0.06830 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00651
93 3PY 0.00000 0.00351 0.00000 0.00000 0.00000
94 3PZ 0.01601 0.00000 0.01862 -0.02374 0.00000
16 17 18 19 20
(B2U)--O (B1U)--O (AG)--O (B1G)--O (B2G)--O
Eigenvalues -- -0.56292 -0.53184 -0.52472 -0.49474 -0.43314
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2 2S 0.00000 -0.15100 -0.03576 0.00000 0.00000
3 3S 0.00000 -0.09827 -0.00384 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.32787
5 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.14070 -0.17035 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.24249
8 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.02802 -0.10964 0.00000 0.00000
10 6D 0 0.00000 -0.01359 -0.03900 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
12 6D-1 0.02627 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.00715 -0.02610 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
15 2 C 1S 0.00000 -0.05701 0.01569 0.00000 0.00000
16 2S 0.00000 0.15100 -0.03576 0.00000 0.00000
17 3S 0.00000 0.09827 -0.00384 0.00000 0.00000
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19 4PY -0.04629 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.14070 0.17035 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.24249
22 5PY 0.04958 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.02802 0.10964 0.00000 0.00000
24 6D 0 0.00000 0.01359 -0.03900 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01995
26 6D-1 -0.02627 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00715 -0.02610 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.03344 0.00000
29 3 N 1S -0.02218 -0.05896 -0.03061 0.00000 0.00000
30 2S 0.05516 0.13913 0.06692 0.00000 0.00000
31 3S 0.08391 0.20135 0.11365 0.00000 0.00000
32 4PX 0.00000 0.00000 0.00000 0.28642 0.18363
33 4PY 0.25022 0.23955 0.07570 0.00000 0.00000
34 4PZ 0.18714 0.08003 0.25874 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.21970 0.13664
36 5PY 0.17478 0.17361 0.08539 0.00000 0.00000
37 5PZ 0.10238 0.08227 0.15042 0.00000 0.00000
38 6D 0 -0.00565 0.00445 -0.01720 0.00000 0.00000
39 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
40 6D-1 -0.02009 0.00570 -0.01023 0.00000 0.00000
41 6D+2 0.01049 0.01356 0.00145 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
43 4 N 1S 0.02218 -0.05896 -0.03061 0.00000 0.00000
44 2S -0.05516 0.13913 0.06692 0.00000 0.00000
45 3S -0.08391 0.20135 0.11365 0.00000 0.00000
46 4PX 0.00000 0.00000 0.00000 -0.28642 0.18363
47 4PY 0.25022 -0.23955 -0.07570 0.00000 0.00000
48 4PZ -0.18714 0.08003 0.25874 0.00000 0.00000
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50 5PY 0.17478 -0.17361 -0.08539 0.00000 0.00000
51 5PZ -0.10238 0.08227 0.15042 0.00000 0.00000
52 6D 0 0.00565 0.00445 -0.01720 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
54 6D-1 -0.02009 -0.00570 0.01023 0.00000 0.00000
55 6D+2 -0.01049 0.01356 0.00145 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
57 5 N 1S -0.02218 0.05896 -0.03061 0.00000 0.00000
58 2S 0.05516 -0.13913 0.06692 0.00000 0.00000
59 3S 0.08391 -0.20135 0.11365 0.00000 0.00000
60 4PX 0.00000 0.00000 0.00000 0.28642 -0.18363
61 4PY 0.25022 -0.23955 0.07570 0.00000 0.00000
62 4PZ -0.18714 0.08003 -0.25874 0.00000 0.00000
63 5PX 0.00000 0.00000 0.00000 0.21970 -0.13664
64 5PY 0.17478 -0.17361 0.08539 0.00000 0.00000
65 5PZ -0.10238 0.08227 -0.15042 0.00000 0.00000
66 6D 0 -0.00565 -0.00445 -0.01720 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.02299 0.01150
68 6D-1 0.02009 0.00570 0.01023 0.00000 0.00000
69 6D+2 0.01049 -0.01356 0.00145 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 -0.01372 0.02075
71 6 N 1S 0.02218 0.05896 -0.03061 0.00000 0.00000
72 2S -0.05516 -0.13913 0.06692 0.00000 0.00000
73 3S -0.08391 -0.20135 0.11365 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00000 -0.28642 -0.18363
75 4PY 0.25022 0.23955 -0.07570 0.00000 0.00000
76 4PZ 0.18714 0.08003 -0.25874 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 -0.21970 -0.13664
78 5PY 0.17478 0.17361 -0.08539 0.00000 0.00000
79 5PZ 0.10238 0.08227 -0.15042 0.00000 0.00000
80 6D 0 0.00565 -0.00445 -0.01720 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 -0.02299 0.01150
82 6D-1 0.02009 -0.00570 -0.01023 0.00000 0.00000
83 6D+2 -0.01049 -0.01356 0.00145 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 -0.01372 -0.02075
85 7 H 1S 0.00000 0.01184 -0.21082 0.00000 0.00000
86 2S 0.00000 0.02665 -0.06717 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.01089
88 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 -0.00068 0.01103 0.00000 0.00000
90 8 H 1S 0.00000 -0.01184 -0.21082 0.00000 0.00000
91 2S 0.00000 -0.02665 -0.06717 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.01089
93 3PY -0.00519 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 -0.00068 -0.01103 0.00000 0.00000
21 22 23 24 25
(B3G)--O (AU)--V (B3U)--V (B1U)--V (AG)--V
Eigenvalues -- -0.41619 0.03523 0.08577 0.20498 0.20513
1 1 C 1S 0.00000 0.00000 0.00000 0.04621 0.05947
2 2S 0.00000 0.00000 0.00000 -0.06812 -0.08370
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5 4PY -0.22827 0.00000 0.00000 0.00000 0.00000
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7 5PX 0.00000 0.00000 0.51237 0.00000 0.00000
8 5PY 0.01771 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -1.13005 -0.79644
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11 6D+1 0.00000 0.00000 0.00919 0.00000 0.00000
12 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.00789 0.00075
14 6D-2 0.00000 0.05303 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.04621 0.05947
16 2S 0.00000 0.00000 0.00000 0.06812 -0.08370
17 3S 0.00000 0.00000 0.00000 0.81920 -1.02175
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20 4PZ 0.00000 0.00000 0.00000 -0.17785 0.16511
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22 5PY -0.01771 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -1.13005 0.79644
24 6D 0 0.00000 0.00000 0.00000 0.00248 -0.01311
25 6D+1 0.00000 0.00000 -0.00919 0.00000 0.00000
26 6D-1 0.02523 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00789 0.00075
28 6D-2 0.00000 -0.05303 0.00000 0.00000 0.00000
29 3 N 1S -0.04057 0.00000 0.00000 -0.00301 0.00520
30 2S 0.09883 0.00000 0.00000 0.04260 -0.00246
31 3S 0.16038 0.00000 0.00000 -0.27530 -0.08966
32 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
33 4PY 0.29445 0.00000 0.00000 -0.02951 -0.01051
34 4PZ 0.04214 0.00000 0.00000 -0.04051 0.02833
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36 5PY 0.24632 0.00000 0.00000 0.06978 0.07226
37 5PZ 0.02276 0.00000 0.00000 0.09778 0.10637
38 6D 0 0.00396 0.00000 0.00000 -0.01159 -0.00546
39 6D+1 0.00000 0.01087 0.02747 0.00000 0.00000
40 6D-1 0.01086 0.00000 0.00000 0.00474 0.00937
41 6D+2 0.01353 0.00000 0.00000 0.00101 0.00248
42 6D-2 0.00000 -0.01326 -0.01194 0.00000 0.00000
43 4 N 1S 0.04057 0.00000 0.00000 -0.00301 0.00520
44 2S -0.09883 0.00000 0.00000 0.04260 -0.00246
45 3S -0.16038 0.00000 0.00000 -0.27530 -0.08966
46 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
47 4PY 0.29445 0.00000 0.00000 0.02951 0.01051
48 4PZ -0.04214 0.00000 0.00000 -0.04051 0.02833
49 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
50 5PY 0.24632 0.00000 0.00000 -0.06978 -0.07226
51 5PZ -0.02276 0.00000 0.00000 0.09778 0.10637
52 6D 0 -0.00396 0.00000 0.00000 -0.01159 -0.00546
53 6D+1 0.00000 -0.01087 0.02747 0.00000 0.00000
54 6D-1 0.01086 0.00000 0.00000 -0.00474 -0.00937
55 6D+2 -0.01353 0.00000 0.00000 0.00101 0.00248
56 6D-2 0.00000 -0.01326 0.01194 0.00000 0.00000
57 5 N 1S 0.04057 0.00000 0.00000 0.00301 0.00520
58 2S -0.09883 0.00000 0.00000 -0.04260 -0.00246
59 3S -0.16038 0.00000 0.00000 0.27530 -0.08966
60 4PX 0.00000 -0.30644 -0.17543 0.00000 0.00000
61 4PY -0.29445 0.00000 0.00000 0.02951 -0.01051
62 4PZ 0.04214 0.00000 0.00000 -0.04051 -0.02833
63 5PX 0.00000 -0.37748 -0.25845 0.00000 0.00000
64 5PY -0.24632 0.00000 0.00000 -0.06978 0.07226
65 5PZ 0.02276 0.00000 0.00000 0.09778 -0.10637
66 6D 0 -0.00396 0.00000 0.00000 0.01159 -0.00546
67 6D+1 0.00000 0.01087 -0.02747 0.00000 0.00000
68 6D-1 0.01086 0.00000 0.00000 0.00474 -0.00937
69 6D+2 -0.01353 0.00000 0.00000 -0.00101 0.00248
70 6D-2 0.00000 0.01326 -0.01194 0.00000 0.00000
71 6 N 1S -0.04057 0.00000 0.00000 0.00301 0.00520
72 2S 0.09883 0.00000 0.00000 -0.04260 -0.00246
73 3S 0.16038 0.00000 0.00000 0.27530 -0.08966
74 4PX 0.00000 0.30644 -0.17543 0.00000 0.00000
75 4PY -0.29445 0.00000 0.00000 -0.02951 0.01051
76 4PZ -0.04214 0.00000 0.00000 -0.04051 -0.02833
77 5PX 0.00000 0.37748 -0.25845 0.00000 0.00000
78 5PY -0.24632 0.00000 0.00000 0.06978 -0.07226
79 5PZ -0.02276 0.00000 0.00000 0.09778 -0.10637
80 6D 0 0.00396 0.00000 0.00000 0.01159 -0.00546
81 6D+1 0.00000 -0.01087 -0.02747 0.00000 0.00000
82 6D-1 0.01086 0.00000 0.00000 -0.00474 0.00937
83 6D+2 0.01353 0.00000 0.00000 -0.00101 0.00248
84 6D-2 0.00000 0.01326 0.01194 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.03799 0.01039
86 2S 0.00000 0.00000 0.00000 1.79984 1.62967
87 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
88 3PY -0.00917 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 -0.01612 -0.01832
90 8 H 1S 0.00000 0.00000 0.00000 -0.03799 0.01039
91 2S 0.00000 0.00000 0.00000 -1.79984 1.62967
92 3PX 0.00000 0.00000 0.01885 0.00000 0.00000
93 3PY 0.00917 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.01612 0.01832
26 27 28 29 30
(B2G)--V (B3G)--V (AG)--V (B2U)--V (B1U)--V
Eigenvalues -- 0.29366 0.32588 0.35353 0.43327 0.48268
1 1 C 1S 0.00000 0.00000 -0.07160 0.00000 0.00830
2 2S 0.00000 0.00000 -0.02450 0.00000 -0.01374
3 3S 0.00000 0.00000 1.94305 0.00000 -0.67089
4 4PX 0.24853 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.12504 0.00000 0.05231 0.00000
6 4PZ 0.00000 0.00000 -0.07954 0.00000 0.06709
7 5PX 0.60160 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.46633 0.00000 2.09888 0.00000
9 5PZ 0.00000 0.00000 -0.93988 0.00000 -0.28409
10 6D 0 0.00000 0.00000 -0.00598 0.00000 -0.07309
11 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.01583 0.00000 -0.02986 0.00000
13 6D+2 0.00000 0.00000 0.01323 0.00000 -0.04733
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 -0.07160 0.00000 -0.00830
16 2S 0.00000 0.00000 -0.02450 0.00000 0.01374
17 3S 0.00000 0.00000 1.94305 0.00000 0.67089
18 4PX -0.24853 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.12504 0.00000 0.05231 0.00000
20 4PZ 0.00000 0.00000 0.07954 0.00000 0.06709
21 5PX -0.60160 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.46633 0.00000 2.09888 0.00000
23 5PZ 0.00000 0.00000 0.93988 0.00000 -0.28409
24 6D 0 0.00000 0.00000 -0.00598 0.00000 0.07309
25 6D+1 0.02398 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.01583 0.00000 0.02986 0.00000
27 6D+2 0.00000 0.00000 0.01323 0.00000 0.04733
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 0.07720 0.06149 0.05086 0.05269
30 2S 0.00000 -0.09738 -0.09609 -0.02505 -0.08165
31 3S 0.00000 -1.28112 -1.01451 -1.45308 -0.97689
32 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
33 4PY 0.00000 0.04529 0.13865 -0.00339 -0.10192
34 4PZ 0.00000 0.11305 -0.04269 -0.13851 0.26910
35 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.38616 0.62501 0.35899 -0.15801
37 5PZ 0.00000 -0.01571 -0.15291 -0.44617 0.99226
38 6D 0 0.00000 0.02669 -0.01773 0.01505 0.01884
39 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.00000 -0.00040 0.00275 0.01932 -0.01216
41 6D+2 0.00000 0.01044 0.01746 0.01827 0.00513
42 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
43 4 N 1S 0.00000 -0.07720 0.06149 -0.05086 0.05269
44 2S 0.00000 0.09738 -0.09609 0.02505 -0.08165
45 3S 0.00000 1.28112 -1.01451 1.45308 -0.97689
46 4PX -0.28088 0.00000 0.00000 0.00000 0.00000
47 4PY 0.00000 0.04529 -0.13865 -0.00339 0.10192
48 4PZ 0.00000 -0.11305 -0.04269 0.13851 0.26910
49 5PX -0.48190 0.00000 0.00000 0.00000 0.00000
50 5PY 0.00000 0.38616 -0.62501 0.35899 0.15801
51 5PZ 0.00000 0.01571 -0.15291 0.44617 0.99226
52 6D 0 0.00000 -0.02669 -0.01773 -0.01505 0.01884
53 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
54 6D-1 0.00000 -0.00040 -0.00275 0.01932 0.01216
55 6D+2 0.00000 -0.01044 0.01746 -0.01827 0.00513
56 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 -0.07720 0.06149 0.05086 -0.05269
58 2S 0.00000 0.09738 -0.09609 -0.02505 0.08165
59 3S 0.00000 1.28112 -1.01451 -1.45308 0.97689
60 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
61 4PY 0.00000 -0.04529 0.13865 -0.00339 0.10192
62 4PZ 0.00000 0.11305 0.04269 0.13851 0.26910
63 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
64 5PY 0.00000 -0.38616 0.62501 0.35899 0.15801
65 5PZ 0.00000 -0.01571 0.15291 0.44617 0.99226
66 6D 0 0.00000 -0.02669 -0.01773 0.01505 -0.01884
67 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 -0.00040 -0.00275 -0.01932 -0.01216
69 6D+2 0.00000 -0.01044 0.01746 0.01827 -0.00513
70 6D-2 0.00011 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.07720 0.06149 -0.05086 -0.05269
72 2S 0.00000 -0.09738 -0.09609 0.02505 0.08165
73 3S 0.00000 -1.28112 -1.01451 1.45308 0.97689
74 4PX 0.28088 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 -0.04529 -0.13865 -0.00339 -0.10192
76 4PZ 0.00000 -0.11305 0.04269 -0.13851 0.26910
77 5PX 0.48190 0.00000 0.00000 0.00000 0.00000
78 5PY 0.00000 -0.38616 -0.62501 0.35899 -0.15801
79 5PZ 0.00000 0.01571 0.15291 -0.44617 0.99226
80 6D 0 0.00000 0.02669 -0.01773 -0.01505 -0.01884
81 6D+1 -0.00236 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 -0.00040 0.00275 -0.01932 0.01216
83 6D+2 0.00000 0.01044 0.01746 -0.01827 -0.00513
84 6D-2 -0.00011 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 -0.04389 0.00000 -0.24006
86 2S 0.00000 0.00000 0.07498 0.00000 0.44252
87 3PX 0.02459 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.01183 0.00000 0.01227 0.00000
89 3PZ 0.00000 0.00000 0.00070 0.00000 -0.04172
90 8 H 1S 0.00000 0.00000 -0.04389 0.00000 0.24006
91 2S 0.00000 0.00000 0.07498 0.00000 -0.44252
92 3PX -0.02459 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 -0.01183 0.00000 0.01227 0.00000
94 3PZ 0.00000 0.00000 -0.00070 0.00000 -0.04172
31 32 33 34 35
(B1U)--V (B3G)--V (B3U)--V (B2G)--V (AG)--V
Eigenvalues -- 0.51321 0.60619 0.64646 0.68436 0.69138
1 1 C 1S -0.09670 0.00000 0.00000 0.00000 0.00290
2 2S -0.12621 0.00000 0.00000 0.00000 -0.53057
3 3S 2.94323 0.00000 0.00000 0.00000 0.76248
4 4PX 0.00000 0.00000 -0.69156 -0.71006 0.00000
5 4PY 0.00000 -0.16052 0.00000 0.00000 0.00000
6 4PZ -0.03581 0.00000 0.00000 0.00000 0.44964
7 5PX 0.00000 0.00000 0.79033 0.91869 0.00000
8 5PY 0.00000 2.31136 0.00000 0.00000 0.00000
9 5PZ -1.89408 0.00000 0.00000 0.00000 -0.55047
10 6D 0 -0.03701 0.00000 0.00000 0.00000 -0.19760
11 6D+1 0.00000 0.00000 0.02186 0.06792 0.00000
12 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
13 6D+2 0.00935 0.00000 0.00000 0.00000 -0.03786
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.09670 0.00000 0.00000 0.00000 0.00290
16 2S 0.12621 0.00000 0.00000 0.00000 -0.53057
17 3S -2.94323 0.00000 0.00000 0.00000 0.76248
18 4PX 0.00000 0.00000 -0.69156 0.71006 0.00000
19 4PY 0.00000 0.16052 0.00000 0.00000 0.00000
20 4PZ -0.03581 0.00000 0.00000 0.00000 -0.44964
21 5PX 0.00000 0.00000 0.79033 -0.91869 0.00000
22 5PY 0.00000 -2.31136 0.00000 0.00000 0.00000
23 5PZ -1.89408 0.00000 0.00000 0.00000 0.55047
24 6D 0 0.03701 0.00000 0.00000 0.00000 -0.19760
25 6D+1 0.00000 0.00000 -0.02186 0.06792 0.00000
26 6D-1 0.00000 -0.14116 0.00000 0.00000 0.00000
27 6D+2 -0.00935 0.00000 0.00000 0.00000 -0.03786
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.06716 -0.02959 0.00000 0.00000 0.00326
30 2S -0.05402 0.11673 0.00000 0.00000 0.03234
31 3S -1.73607 -0.16685 0.00000 0.00000 -0.35119
32 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
33 4PY 0.14094 -0.10001 0.00000 0.00000 -0.12819
34 4PZ -0.06266 -0.29871 0.00000 0.00000 -0.09016
35 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
36 5PY 0.96660 0.51717 0.00000 0.00000 0.12924
37 5PZ 0.09435 -1.44811 0.00000 0.00000 0.12834
38 6D 0 -0.01336 -0.01545 0.00000 0.00000 0.02881
39 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
40 6D-1 0.00660 0.03085 0.00000 0.00000 0.03628
41 6D+2 0.02732 0.02854 0.00000 0.00000 0.07857
42 6D-2 0.00000 0.00000 0.03342 0.04406 0.00000
43 4 N 1S 0.06716 0.02959 0.00000 0.00000 0.00326
44 2S -0.05402 -0.11673 0.00000 0.00000 0.03234
45 3S -1.73607 0.16685 0.00000 0.00000 -0.35119
46 4PX 0.00000 0.00000 -0.10018 -0.00107 0.00000
47 4PY -0.14094 -0.10001 0.00000 0.00000 0.12819
48 4PZ -0.06266 0.29871 0.00000 0.00000 -0.09016
49 5PX 0.00000 0.00000 -0.07799 -0.11919 0.00000
50 5PY -0.96660 0.51717 0.00000 0.00000 -0.12924
51 5PZ 0.09435 1.44811 0.00000 0.00000 0.12834
52 6D 0 -0.01336 0.01545 0.00000 0.00000 0.02881
53 6D+1 0.00000 0.00000 -0.01526 -0.00392 0.00000
54 6D-1 -0.00660 0.03085 0.00000 0.00000 -0.03628
55 6D+2 0.02732 -0.02854 0.00000 0.00000 0.07857
56 6D-2 0.00000 0.00000 -0.03342 -0.04406 0.00000
57 5 N 1S -0.06716 0.02959 0.00000 0.00000 0.00326
58 2S 0.05402 -0.11673 0.00000 0.00000 0.03234
59 3S 1.73607 0.16685 0.00000 0.00000 -0.35119
60 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
61 4PY -0.14094 0.10001 0.00000 0.00000 -0.12819
62 4PZ -0.06266 -0.29871 0.00000 0.00000 0.09016
63 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
64 5PY -0.96660 -0.51717 0.00000 0.00000 0.12924
65 5PZ 0.09435 -1.44811 0.00000 0.00000 -0.12834
66 6D 0 0.01336 0.01545 0.00000 0.00000 0.02881
67 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
68 6D-1 0.00660 0.03085 0.00000 0.00000 -0.03628
69 6D+2 -0.02732 -0.02854 0.00000 0.00000 0.07857
70 6D-2 0.00000 0.00000 0.03342 -0.04406 0.00000
71 6 N 1S -0.06716 -0.02959 0.00000 0.00000 0.00326
72 2S 0.05402 0.11673 0.00000 0.00000 0.03234
73 3S 1.73607 -0.16685 0.00000 0.00000 -0.35119
74 4PX 0.00000 0.00000 -0.10018 0.00107 0.00000
75 4PY 0.14094 0.10001 0.00000 0.00000 0.12819
76 4PZ -0.06266 0.29871 0.00000 0.00000 0.09016
77 5PX 0.00000 0.00000 -0.07799 0.11919 0.00000
78 5PY 0.96660 -0.51717 0.00000 0.00000 -0.12924
79 5PZ 0.09435 1.44811 0.00000 0.00000 -0.12834
80 6D 0 0.01336 -0.01545 0.00000 0.00000 0.02881
81 6D+1 0.00000 0.00000 0.01526 -0.00392 0.00000
82 6D-1 -0.00660 0.03085 0.00000 0.00000 0.03628
83 6D+2 -0.02732 0.02854 0.00000 0.00000 0.07857
84 6D-2 0.00000 0.00000 -0.03342 0.04406 0.00000
85 7 H 1S -0.27033 0.00000 0.00000 0.00000 -0.37196
86 2S 0.60149 0.00000 0.00000 0.00000 0.37415
87 3PX 0.00000 0.00000 -0.03089 -0.01252 0.00000
88 3PY 0.00000 -0.02309 0.00000 0.00000 0.00000
89 3PZ -0.02365 0.00000 0.00000 0.00000 -0.12290
90 8 H 1S 0.27033 0.00000 0.00000 0.00000 -0.37196
91 2S -0.60149 0.00000 0.00000 0.00000 0.37415
92 3PX 0.00000 0.00000 -0.03089 0.01252 0.00000
93 3PY 0.00000 0.02309 0.00000 0.00000 0.00000
94 3PZ -0.02365 0.00000 0.00000 0.00000 0.12290
36 37 38 39 40
(B2U)--V (AG)--V (B1U)--V (B2U)--V (B3G)--V
Eigenvalues -- 0.69270 0.72478 0.83202 0.87211 0.89848
1 1 C 1S 0.00000 0.05576 -0.00097 0.00000 0.00000
2 2S 0.00000 -0.54767 -0.14563 0.00000 0.00000
3 3S 0.00000 0.62480 -0.39393 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.68431 0.00000 0.00000 0.17972 -0.51438
6 4PZ 0.00000 0.20885 0.61190 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.53755 0.00000 0.00000 0.44508 -0.13888
9 5PZ 0.00000 -0.57279 -0.89197 0.00000 0.00000
10 6D 0 0.00000 0.16792 -0.23198 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.14503 0.00000 0.00000 -0.21358 -0.23806
13 6D+2 0.00000 -0.09553 -0.05813 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.05576 0.00097 0.00000 0.00000
16 2S 0.00000 -0.54767 0.14563 0.00000 0.00000
17 3S 0.00000 0.62480 0.39393 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.68431 0.00000 0.00000 0.17972 0.51438
20 4PZ 0.00000 -0.20885 0.61190 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.53755 0.00000 0.00000 0.44508 0.13888
23 5PZ 0.00000 0.57279 -0.89197 0.00000 0.00000
24 6D 0 0.00000 0.16792 0.23198 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.14503 0.00000 0.00000 0.21358 -0.23806
27 6D+2 0.00000 -0.09553 0.05813 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.02429 -0.00921 -0.04738 0.02047 0.00782
30 2S -0.02139 -0.02694 0.14587 -0.21515 0.05376
31 3S 0.08242 -0.15391 0.39667 -0.35847 -0.73658
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.10841 -0.06849 -0.03602 -0.30334 -0.31684
34 4PZ -0.10986 0.14531 -0.07408 0.11894 0.17728
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.08389 0.13771 -0.24792 0.56968 0.13911
37 5PZ -0.04589 0.06725 -0.49895 -0.37180 0.82082
38 6D 0 0.01044 -0.01269 0.00894 -0.05845 0.00106
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 -0.09599 0.07469 0.00556 0.03905 0.03470
41 6D+2 -0.05200 0.03488 0.04750 -0.00688 0.04093
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S -0.02429 -0.00921 -0.04738 -0.02047 -0.00782
44 2S 0.02139 -0.02694 0.14587 0.21515 -0.05376
45 3S -0.08242 -0.15391 0.39667 0.35847 0.73658
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY 0.10841 0.06849 0.03602 -0.30334 -0.31684
48 4PZ 0.10986 0.14531 -0.07408 -0.11894 -0.17728
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY 0.08389 -0.13771 0.24792 0.56968 0.13911
51 5PZ 0.04589 0.06725 -0.49895 0.37180 -0.82082
52 6D 0 -0.01044 -0.01269 0.00894 0.05845 -0.00106
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.09599 -0.07469 -0.00556 0.03905 0.03470
55 6D+2 0.05200 0.03488 0.04750 0.00688 -0.04093
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.02429 -0.00921 0.04738 0.02047 -0.00782
58 2S -0.02139 -0.02694 -0.14587 -0.21515 -0.05376
59 3S 0.08242 -0.15391 -0.39667 -0.35847 0.73658
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.10841 -0.06849 0.03602 -0.30334 0.31684
62 4PZ 0.10986 -0.14531 -0.07408 -0.11894 0.17728
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.08389 0.13771 0.24792 0.56968 -0.13911
65 5PZ 0.04589 -0.06725 -0.49895 0.37180 0.82082
66 6D 0 0.01044 -0.01269 -0.00894 -0.05845 -0.00106
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.09599 -0.07469 0.00556 -0.03905 0.03470
69 6D+2 -0.05200 0.03488 -0.04750 -0.00688 -0.04093
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.02429 -0.00921 0.04738 -0.02047 0.00782
72 2S 0.02139 -0.02694 -0.14587 0.21515 0.05376
73 3S -0.08242 -0.15391 -0.39667 0.35847 -0.73658
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.10841 0.06849 -0.03602 -0.30334 0.31684
76 4PZ -0.10986 -0.14531 -0.07408 0.11894 -0.17728
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY 0.08389 -0.13771 -0.24792 0.56968 -0.13911
79 5PZ -0.04589 -0.06725 -0.49895 -0.37180 -0.82082
80 6D 0 -0.01044 -0.01269 -0.00894 0.05845 0.00106
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.09599 0.07469 -0.00556 -0.03905 0.03470
83 6D+2 0.05200 0.03488 -0.04750 0.00688 0.04093
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.54557 -0.23272 0.00000 0.00000
86 2S 0.00000 -0.37068 1.03656 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.06170 0.00000 0.00000 -0.05363 -0.07461
89 3PZ 0.00000 0.11093 -0.18672 0.00000 0.00000
90 8 H 1S 0.00000 0.54557 0.23272 0.00000 0.00000
91 2S 0.00000 -0.37068 -1.03656 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.06170 0.00000 0.00000 -0.05363 0.07461
94 3PZ 0.00000 -0.11093 -0.18672 0.00000 0.00000
41 42 43 44 45
(B1U)--V (AG)--V (AG)--V (B1U)--V (B1G)--V
Eigenvalues -- 0.91353 0.91401 0.96359 0.97374 0.97798
1 1 C 1S 0.02603 -0.02683 -0.01685 -0.01595 0.00000
2 2S -0.89406 -0.50330 -0.71408 -0.70314 0.00000
3 3S 2.38370 -0.18939 2.34125 0.76109 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.03461 -0.08321 -0.46066 -0.24377 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ -0.02437 0.83347 1.23299 2.18912 0.00000
10 6D 0 0.09225 0.07511 0.13013 -0.15727 0.00000
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(B3G)--V (B3U)--V (AU)--V (AG)--V (B1U)--V
Eigenvalues -- 1.02637 1.03564 1.06904 1.09392 1.09639
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(B2U)--V (B3U)--V (B2G)--V (B1G)--V (B2G)--V
Eigenvalues -- 1.13872 1.16099 1.17680 1.27904 1.29213
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56 57 58 59 60
(B3G)--V (B1U)--V (AU)--V (B2U)--V (AG)--V
Eigenvalues -- 1.35012 1.38233 1.47488 1.54369 1.57601
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54 6D-1 0.02594 0.00825 0.00000 0.03386 -0.04557
55 6D+2 0.00716 -0.05350 0.00000 -0.09521 0.00523
56 6D-2 0.00000 0.00000 -0.13501 0.00000 0.00000
57 5 N 1S 0.00111 0.00427 0.00000 -0.00969 -0.02874
58 2S -0.31289 -0.03016 0.00000 -0.84376 -0.64788
59 3S 1.36783 -1.13464 0.00000 2.17612 1.46861
60 4PX 0.00000 0.00000 0.11646 0.00000 0.00000
61 4PY -0.03965 0.21619 0.00000 0.03378 0.01327
62 4PZ -0.42822 0.09601 0.00000 0.17144 -0.23403
63 5PX 0.00000 0.00000 0.27696 0.00000 0.00000
64 5PY 0.91737 -1.05575 0.00000 -0.50358 -0.62698
65 5PZ 3.17150 -1.94799 0.00000 -0.66288 0.44653
66 6D 0 0.11090 -0.05504 0.00000 -0.06163 -0.12234
67 6D+1 0.00000 0.00000 0.04394 0.00000 0.00000
68 6D-1 0.02594 -0.00825 0.00000 -0.03386 -0.04557
69 6D+2 0.00716 0.05350 0.00000 0.09521 0.00523
70 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
71 6 N 1S -0.00111 0.00427 0.00000 0.00969 -0.02874
72 2S 0.31289 -0.03016 0.00000 0.84376 -0.64788
73 3S -1.36783 -1.13464 0.00000 -2.17612 1.46861
74 4PX 0.00000 0.00000 -0.11646 0.00000 0.00000
75 4PY -0.03965 -0.21619 0.00000 0.03378 -0.01327
76 4PZ 0.42822 0.09601 0.00000 -0.17144 -0.23403
77 5PX 0.00000 0.00000 -0.27696 0.00000 0.00000
78 5PY 0.91737 1.05575 0.00000 -0.50358 0.62698
79 5PZ -3.17150 -1.94799 0.00000 0.66288 0.44653
80 6D 0 -0.11090 -0.05504 0.00000 0.06163 -0.12234
81 6D+1 0.00000 0.00000 -0.04394 0.00000 0.00000
82 6D-1 0.02594 0.00825 0.00000 -0.03386 0.04557
83 6D+2 -0.00716 0.05350 0.00000 -0.09521 0.00523
84 6D-2 0.00000 0.00000 0.13501 0.00000 0.00000
85 7 H 1S 0.00000 -0.69141 0.00000 0.00000 -0.74153
86 2S 0.00000 -0.85897 0.00000 0.00000 -0.53665
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.13836 0.00000 0.00000 -0.12119 0.00000
89 3PZ 0.00000 -0.04524 0.00000 0.00000 -0.12366
90 8 H 1S 0.00000 0.69141 0.00000 0.00000 -0.74153
91 2S 0.00000 0.85897 0.00000 0.00000 -0.53665
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY -0.13836 0.00000 0.00000 -0.12119 0.00000
94 3PZ 0.00000 -0.04524 0.00000 0.00000 0.12366
61 62 63 64 65
(AG)--V (B3G)--V (B3U)--V (B2U)--V (B1G)--V
Eigenvalues -- 1.62225 1.66383 1.69047 1.72519 1.78833
1 1 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
2 2S -0.33077 0.00000 0.00000 0.00000 0.00000
3 3S 2.60913 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
5 4PY 0.00000 -0.14823 0.00000 0.17146 0.00000
6 4PZ 0.01189 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
8 5PY 0.00000 -0.86275 0.00000 1.09600 0.00000
9 5PZ -0.23400 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 -0.15208 0.00000 0.00000
12 6D-1 0.00000 0.25716 0.00000 -0.36586 0.00000
13 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
15 2 C 1S -0.03655 0.00000 0.00000 0.00000 0.00000
16 2S -0.33077 0.00000 0.00000 0.00000 0.00000
17 3S 2.60913 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.01455 0.00000 0.00000
19 4PY 0.00000 0.14823 0.00000 0.17146 0.00000
20 4PZ -0.01189 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 -0.10546 0.00000 0.00000
22 5PY 0.00000 0.86275 0.00000 1.09600 0.00000
23 5PZ 0.23400 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.30984 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.15208 0.00000 0.00000
26 6D-1 0.00000 0.25716 0.00000 0.36586 0.00000
27 6D+2 -0.42463 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 -0.09486
29 3 N 1S 0.01956 -0.02550 0.00000 0.01939 0.00000
30 2S 0.47723 -0.84662 0.00000 0.06417 0.00000
31 3S -1.52127 2.33134 0.00000 -0.84245 0.00000
32 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
33 4PY 0.07554 0.01198 0.00000 0.20444 0.00000
34 4PZ 0.06388 -0.17411 0.00000 -0.14470 0.00000
35 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
36 5PY 0.52830 -0.65407 0.00000 0.08729 0.00000
37 5PZ -0.34859 -0.11208 0.00000 -0.06002 0.00000
38 6D 0 0.11893 0.00894 0.00000 0.01661 0.00000
39 6D+1 0.00000 0.00000 -0.36723 0.00000 0.33071
40 6D-1 0.09541 -0.02117 0.00000 -0.09220 0.00000
41 6D+2 -0.18625 0.12426 0.00000 0.02209 0.00000
42 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
43 4 N 1S 0.01956 0.02550 0.00000 -0.01939 0.00000
44 2S 0.47723 0.84662 0.00000 -0.06417 0.00000
45 3S -1.52127 -2.33134 0.00000 0.84245 0.00000
46 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
47 4PY -0.07554 0.01198 0.00000 0.20444 0.00000
48 4PZ 0.06388 0.17411 0.00000 0.14470 0.00000
49 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
50 5PY -0.52830 -0.65407 0.00000 0.08729 0.00000
51 5PZ -0.34859 0.11208 0.00000 0.06002 0.00000
52 6D 0 0.11893 -0.00894 0.00000 -0.01661 0.00000
53 6D+1 0.00000 0.00000 -0.36723 0.00000 -0.33071
54 6D-1 -0.09541 -0.02117 0.00000 -0.09220 0.00000
55 6D+2 -0.18625 -0.12426 0.00000 -0.02209 0.00000
56 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
57 5 N 1S 0.01956 0.02550 0.00000 0.01939 0.00000
58 2S 0.47723 0.84662 0.00000 0.06417 0.00000
59 3S -1.52127 -2.33134 0.00000 -0.84245 0.00000
60 4PX 0.00000 0.00000 -0.10104 0.00000 0.13701
61 4PY 0.07554 -0.01198 0.00000 0.20444 0.00000
62 4PZ -0.06388 -0.17411 0.00000 0.14470 0.00000
63 5PX 0.00000 0.00000 0.01069 0.00000 -0.01832
64 5PY 0.52830 0.65407 0.00000 0.08729 0.00000
65 5PZ 0.34859 -0.11208 0.00000 0.06002 0.00000
66 6D 0 0.11893 -0.00894 0.00000 0.01661 0.00000
67 6D+1 0.00000 0.00000 0.36723 0.00000 -0.33071
68 6D-1 -0.09541 -0.02117 0.00000 0.09220 0.00000
69 6D+2 -0.18625 -0.12426 0.00000 0.02209 0.00000
70 6D-2 0.00000 0.00000 -0.08276 0.00000 0.29886
71 6 N 1S 0.01956 -0.02550 0.00000 -0.01939 0.00000
72 2S 0.47723 -0.84662 0.00000 -0.06417 0.00000
73 3S -1.52127 2.33134 0.00000 0.84245 0.00000
74 4PX 0.00000 0.00000 -0.10104 0.00000 -0.13701
75 4PY -0.07554 -0.01198 0.00000 0.20444 0.00000
76 4PZ -0.06388 0.17411 0.00000 -0.14470 0.00000
77 5PX 0.00000 0.00000 0.01069 0.00000 0.01832
78 5PY -0.52830 0.65407 0.00000 0.08729 0.00000
79 5PZ 0.34859 0.11208 0.00000 -0.06002 0.00000
80 6D 0 0.11893 0.00894 0.00000 -0.01661 0.00000
81 6D+1 0.00000 0.00000 0.36723 0.00000 0.33071
82 6D-1 0.09541 -0.02117 0.00000 0.09220 0.00000
83 6D+2 -0.18625 0.12426 0.00000 -0.02209 0.00000
84 6D-2 0.00000 0.00000 0.08276 0.00000 0.29886
85 7 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
86 2S -0.11077 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
88 3PY 0.00000 -0.33390 0.00000 -0.60372 0.00000
89 3PZ -0.04469 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.57776 0.00000 0.00000 0.00000 0.00000
91 2S -0.11077 0.00000 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.40399 0.00000 0.00000
93 3PY 0.00000 0.33390 0.00000 -0.60372 0.00000
94 3PZ 0.04469 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
(B3G)--V (B2U)--V (AG)--V (B1U)--V (B2G)--V
Eigenvalues -- 1.79688 1.86355 1.89485 1.89884 1.97973
1 1 C 1S 0.00000 0.00000 0.03485 -0.05659 0.00000
2 2S 0.00000 0.00000 0.17890 -0.60571 0.00000
3 3S 0.00000 0.00000 -0.25266 3.32296 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.16154
5 4PY -0.29037 0.21727 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.07140 -0.06939 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.34951
8 5PY -1.09590 0.15875 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.20031 -2.03309 0.00000
10 6D 0 0.00000 0.00000 0.01222 0.46934 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
12 6D-1 0.43932 -0.32319 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.61793 -0.42261 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.03485 0.05659 0.00000
16 2S 0.00000 0.00000 0.17890 0.60571 0.00000
17 3S 0.00000 0.00000 -0.25266 -3.32296 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.16154
19 4PY 0.29037 0.21727 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.07140 -0.06939 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.34951
22 5PY 1.09590 0.15875 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 -0.20031 -2.03309 0.00000
24 6D 0 0.00000 0.00000 0.01222 -0.46934 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.49239
26 6D-1 0.43932 0.32319 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.61793 0.42261 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.03593 0.00483 -0.00974 0.03789 0.00000
30 2S -0.29318 -0.15069 0.43987 0.63004 0.00000
31 3S 2.00025 -0.05672 -0.09968 -3.15056 0.00000
32 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
33 4PY -0.31240 0.33247 -0.20282 0.14319 0.00000
34 4PZ 0.06565 -0.06593 0.12187 0.08538 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
36 5PY -0.06786 -0.12529 0.07721 0.72366 0.00000
37 5PZ -0.45888 -0.03051 -0.05668 0.49839 0.00000
38 6D 0 0.02579 -0.11170 -0.09430 0.02127 0.00000
39 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
40 6D-1 -0.00422 0.27096 0.19572 0.08611 0.00000
41 6D+2 0.03362 -0.21565 -0.11566 -0.09548 0.00000
42 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
43 4 N 1S 0.03593 -0.00483 -0.00974 0.03789 0.00000
44 2S 0.29318 0.15069 0.43987 0.63004 0.00000
45 3S -2.00025 0.05672 -0.09968 -3.15056 0.00000
46 4PX 0.00000 0.00000 0.00000 0.00000 -0.11751
47 4PY -0.31240 0.33247 0.20282 -0.14319 0.00000
48 4PZ -0.06565 0.06593 0.12187 0.08538 0.00000
49 5PX 0.00000 0.00000 0.00000 0.00000 0.29624
50 5PY -0.06786 -0.12529 -0.07721 -0.72366 0.00000
51 5PZ 0.45888 0.03051 -0.05668 0.49839 0.00000
52 6D 0 -0.02579 0.11170 -0.09430 0.02127 0.00000
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
54 6D-1 -0.00422 0.27096 -0.19572 -0.08611 0.00000
55 6D+2 -0.03362 0.21565 -0.11566 -0.09548 0.00000
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
57 5 N 1S 0.03593 0.00483 -0.00974 -0.03789 0.00000
58 2S 0.29318 -0.15069 0.43987 -0.63004 0.00000
59 3S -2.00025 -0.05672 -0.09968 3.15056 0.00000
60 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
61 4PY 0.31240 0.33247 -0.20282 -0.14319 0.00000
62 4PZ 0.06565 0.06593 -0.12187 0.08538 0.00000
63 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
64 5PY 0.06786 -0.12529 0.07721 -0.72366 0.00000
65 5PZ -0.45888 0.03051 0.05668 0.49839 0.00000
66 6D 0 -0.02579 -0.11170 -0.09430 -0.02127 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
68 6D-1 -0.00422 -0.27096 -0.19572 0.08611 0.00000
69 6D+2 -0.03362 -0.21565 -0.11566 0.09548 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.10720
71 6 N 1S -0.03593 -0.00483 -0.00974 -0.03789 0.00000
72 2S -0.29318 0.15069 0.43987 -0.63004 0.00000
73 3S 2.00025 0.05672 -0.09968 3.15056 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.11751
75 4PY 0.31240 0.33247 0.20282 0.14319 0.00000
76 4PZ -0.06565 -0.06593 -0.12187 0.08538 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.29624
78 5PY 0.06786 -0.12529 -0.07721 0.72366 0.00000
79 5PZ 0.45888 -0.03051 0.05668 0.49839 0.00000
80 6D 0 0.02579 0.11170 -0.09430 -0.02127 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08057
82 6D-1 -0.00422 -0.27096 0.19572 -0.08611 0.00000
83 6D+2 0.03362 0.21565 -0.11566 0.09548 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 -0.10720
85 7 H 1S 0.00000 0.00000 -0.07876 -0.23369 0.00000
86 2S 0.00000 0.00000 0.03693 0.57610 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.77375
88 3PY 0.54266 0.15518 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 -0.04595 -0.20193 0.00000
90 8 H 1S 0.00000 0.00000 -0.07876 0.23369 0.00000
91 2S 0.00000 0.00000 0.03693 -0.57610 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.77375
93 3PY -0.54266 0.15518 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.04595 -0.20193 0.00000
71 72 73 74 75
(B3U)--V (B1U)--V (B1U)--V (B2U)--V (B3U)--V
Eigenvalues -- 1.98312 2.02406 2.18253 2.31677 2.36442
1 1 C 1S 0.00000 0.03750 -0.05799 0.00000 0.00000
2 2S 0.00000 -0.02285 -0.26600 0.00000 0.00000
3 3S 0.00000 -2.69590 0.41970 0.00000 0.00000
4 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
5 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
6 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
7 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
8 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
9 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
10 6D 0 0.00000 0.32986 0.07534 0.00000 0.00000
11 6D+1 -0.32852 0.00000 0.00000 0.00000 0.58151
12 6D-1 0.00000 0.00000 0.00000 0.48879 0.00000
13 6D+2 0.00000 0.50009 -0.72130 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 -0.03750 0.05799 0.00000 0.00000
16 2S 0.00000 0.02285 0.26600 0.00000 0.00000
17 3S 0.00000 2.69590 -0.41970 0.00000 0.00000
18 4PX -0.19941 0.00000 0.00000 0.00000 -0.10634
19 4PY 0.00000 0.00000 0.00000 0.02139 0.00000
20 4PZ 0.00000 0.05406 -0.09053 0.00000 0.00000
21 5PX -0.33122 0.00000 0.00000 0.00000 -0.18885
22 5PY 0.00000 0.00000 0.00000 0.79131 0.00000
23 5PZ 0.00000 2.52373 0.29949 0.00000 0.00000
24 6D 0 0.00000 -0.32986 -0.07534 0.00000 0.00000
25 6D+1 0.32852 0.00000 0.00000 0.00000 -0.58151
26 6D-1 0.00000 0.00000 0.00000 -0.48879 0.00000
27 6D+2 0.00000 -0.50009 0.72130 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 -0.04417 -0.02128 0.00642 0.00000
30 2S 0.00000 -0.60417 -0.75760 -0.05745 0.00000
31 3S 0.00000 3.58709 1.81980 -0.53421 0.00000
32 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
33 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
34 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
35 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
36 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
37 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
38 6D 0 0.00000 -0.04885 0.03785 0.26057 0.00000
39 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
40 6D-1 0.00000 0.08222 -0.06514 0.15806 0.00000
41 6D+2 0.00000 0.02959 0.19993 -0.22862 0.00000
42 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
43 4 N 1S 0.00000 -0.04417 -0.02128 -0.00642 0.00000
44 2S 0.00000 -0.60417 -0.75760 0.05745 0.00000
45 3S 0.00000 3.58709 1.81980 0.53421 0.00000
46 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
47 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
48 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
49 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
50 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
51 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
52 6D 0 0.00000 -0.04885 0.03785 -0.26057 0.00000
53 6D+1 0.25027 0.00000 0.00000 0.00000 0.01193
54 6D-1 0.00000 -0.08222 0.06514 0.15806 0.00000
55 6D+2 0.00000 0.02959 0.19993 0.22862 0.00000
56 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
57 5 N 1S 0.00000 0.04417 0.02128 0.00642 0.00000
58 2S 0.00000 0.60417 0.75760 -0.05745 0.00000
59 3S 0.00000 -3.58709 -1.81980 -0.53421 0.00000
60 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
61 4PY 0.00000 0.16765 -0.24448 -0.06819 0.00000
62 4PZ 0.00000 0.26257 -0.13273 -0.31590 0.00000
63 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
64 5PY 0.00000 0.89297 0.16783 0.04342 0.00000
65 5PZ 0.00000 -1.01114 -1.06200 0.61610 0.00000
66 6D 0 0.00000 0.04885 -0.03785 0.26057 0.00000
67 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
68 6D-1 0.00000 0.08222 -0.06514 -0.15806 0.00000
69 6D+2 0.00000 -0.02959 -0.19993 -0.22862 0.00000
70 6D-2 -0.17501 0.00000 0.00000 0.00000 -0.48277
71 6 N 1S 0.00000 0.04417 0.02128 -0.00642 0.00000
72 2S 0.00000 0.60417 0.75760 0.05745 0.00000
73 3S 0.00000 -3.58709 -1.81980 0.53421 0.00000
74 4PX -0.03167 0.00000 0.00000 0.00000 -0.03037
75 4PY 0.00000 -0.16765 0.24448 -0.06819 0.00000
76 4PZ 0.00000 0.26257 -0.13273 0.31590 0.00000
77 5PX 0.16689 0.00000 0.00000 0.00000 0.18620
78 5PY 0.00000 -0.89297 -0.16783 0.04342 0.00000
79 5PZ 0.00000 -1.01114 -1.06200 -0.61610 0.00000
80 6D 0 0.00000 0.04885 -0.03785 -0.26057 0.00000
81 6D+1 -0.25027 0.00000 0.00000 0.00000 -0.01193
82 6D-1 0.00000 -0.08222 0.06514 -0.15806 0.00000
83 6D+2 0.00000 -0.02959 -0.19993 0.22862 0.00000
84 6D-2 0.17501 0.00000 0.00000 0.00000 0.48277
85 7 H 1S 0.00000 -0.46852 -0.11801 0.00000 0.00000
86 2S 0.00000 -0.49626 -0.08552 0.00000 0.00000
87 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
88 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
89 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
90 8 H 1S 0.00000 0.46852 0.11801 0.00000 0.00000
91 2S 0.00000 0.49626 0.08552 0.00000 0.00000
92 3PX 0.64477 0.00000 0.00000 0.00000 -0.30986
93 3PY 0.00000 0.00000 0.00000 -0.44901 0.00000
94 3PZ 0.00000 -0.31688 -0.10537 0.00000 0.00000
76 77 78 79 80
(AG)--V (B3G)--V (B1G)--V (AU)--V (B2G)--V
Eigenvalues -- 2.36552 2.41289 2.44666 2.51908 2.55265
1 1 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
2 2S 0.46246 0.00000 0.00000 0.00000 0.00000
3 3S -0.24584 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.18932
5 4PY 0.00000 0.02062 0.00000 0.00000 0.00000
6 4PZ 0.48627 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.19368
8 5PY 0.00000 1.31810 0.00000 0.00000 0.00000
9 5PZ 0.81310 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
12 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
13 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.69679 0.38946 0.00000
15 2 C 1S -0.00309 0.00000 0.00000 0.00000 0.00000
16 2S 0.46246 0.00000 0.00000 0.00000 0.00000
17 3S -0.24584 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.18932
19 4PY 0.00000 -0.02062 0.00000 0.00000 0.00000
20 4PZ -0.48627 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.19368
22 5PY 0.00000 -1.31810 0.00000 0.00000 0.00000
23 5PZ -0.81310 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.09330 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.36043
26 6D-1 0.00000 0.66374 0.00000 0.00000 0.00000
27 6D+2 -0.04125 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.69679 -0.38946 0.00000
29 3 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
30 2S -0.46320 0.57081 0.00000 0.00000 0.00000
31 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
32 4PX 0.00000 0.00000 -0.09251 -0.00116 0.03726
33 4PY 0.06168 -0.31467 0.00000 0.00000 0.00000
34 4PZ 0.13010 -0.00815 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 -0.16311 -0.36699 -0.15876
36 5PY -0.26901 0.74839 0.00000 0.00000 0.00000
37 5PZ -0.29269 -1.16940 0.00000 0.00000 0.00000
38 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
39 6D+1 0.00000 0.00000 -0.28230 0.32164 -0.26852
40 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
41 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
42 6D-2 0.00000 0.00000 0.43512 0.47655 0.50926
43 4 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
44 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
45 3S 0.66631 0.34150 0.00000 0.00000 0.00000
46 4PX 0.00000 0.00000 0.09251 0.00116 0.03726
47 4PY -0.06168 -0.31467 0.00000 0.00000 0.00000
48 4PZ 0.13010 0.00815 0.00000 0.00000 0.00000
49 5PX 0.00000 0.00000 0.16311 0.36699 -0.15876
50 5PY 0.26901 0.74839 0.00000 0.00000 0.00000
51 5PZ -0.29269 1.16940 0.00000 0.00000 0.00000
52 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
53 6D+1 0.00000 0.00000 0.28230 -0.32164 -0.26852
54 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
55 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
56 6D-2 0.00000 0.00000 0.43512 0.47655 -0.50926
57 5 N 1S -0.00921 0.00737 0.00000 0.00000 0.00000
58 2S -0.46320 -0.57081 0.00000 0.00000 0.00000
59 3S 0.66631 0.34150 0.00000 0.00000 0.00000
60 4PX 0.00000 0.00000 -0.09251 0.00116 -0.03726
61 4PY 0.06168 0.31467 0.00000 0.00000 0.00000
62 4PZ -0.13010 -0.00815 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.16311 0.36699 0.15876
64 5PY -0.26901 -0.74839 0.00000 0.00000 0.00000
65 5PZ 0.29269 -1.16940 0.00000 0.00000 0.00000
66 6D 0 0.14099 -0.21699 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.28230 0.32164 -0.26852
68 6D-1 -0.18528 -0.20679 0.00000 0.00000 0.00000
69 6D+2 -0.17080 -0.02465 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.43512 -0.47655 -0.50926
71 6 N 1S -0.00921 -0.00737 0.00000 0.00000 0.00000
72 2S -0.46320 0.57081 0.00000 0.00000 0.00000
73 3S 0.66631 -0.34150 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.09251 -0.00116 -0.03726
75 4PY -0.06168 0.31467 0.00000 0.00000 0.00000
76 4PZ -0.13010 0.00815 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.16311 -0.36699 0.15876
78 5PY 0.26901 -0.74839 0.00000 0.00000 0.00000
79 5PZ 0.29269 1.16940 0.00000 0.00000 0.00000
80 6D 0 0.14099 0.21699 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 -0.28230 -0.32164 -0.26852
82 6D-1 0.18528 -0.20679 0.00000 0.00000 0.00000
83 6D+2 -0.17080 0.02465 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.43512 -0.47655 0.50926
85 7 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
86 2S -0.51388 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.10786
88 3PY 0.00000 -0.52379 0.00000 0.00000 0.00000
89 3PZ 0.72225 0.00000 0.00000 0.00000 0.00000
90 8 H 1S -0.39810 0.00000 0.00000 0.00000 0.00000
91 2S -0.51388 0.00000 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 -0.10786
93 3PY 0.00000 0.52379 0.00000 0.00000 0.00000
94 3PZ -0.72225 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
(AG)--V (B2U)--V (B1U)--V (B3G)--V (AG)--V
Eigenvalues -- 2.60774 2.63835 2.66536 2.75444 2.76997
1 1 C 1S -0.02894 0.00000 -0.02636 0.00000 -0.04356
2 2S 0.53668 0.00000 0.12291 0.00000 0.21558
3 3S 1.26536 0.00000 -0.17198 0.00000 1.63006
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.80547 0.00000 -0.49270 0.00000
6 4PZ -0.64546 0.00000 0.85468 0.00000 0.23368
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -1.15337 0.00000 0.24472 0.00000
9 5PZ -0.38325 0.00000 1.14776 0.00000 -0.30481
10 6D 0 -0.30254 0.00000 0.46892 0.00000 0.02959
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.19273 0.00000 0.52477 0.00000
13 6D+2 -0.48149 0.00000 -0.08671 0.00000 -0.57770
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.02894 0.00000 0.02636 0.00000 -0.04356
16 2S 0.53668 0.00000 -0.12291 0.00000 0.21558
17 3S 1.26536 0.00000 0.17198 0.00000 1.63006
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.80547 0.00000 0.49270 0.00000
20 4PZ 0.64546 0.00000 0.85468 0.00000 -0.23368
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.15337 0.00000 -0.24472 0.00000
23 5PZ 0.38325 0.00000 1.14776 0.00000 0.30481
24 6D 0 -0.30254 0.00000 -0.46892 0.00000 0.02959
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.19273 0.00000 0.52477 0.00000
27 6D+2 -0.48149 0.00000 0.08671 0.00000 -0.57770
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 N 1S 0.03134 -0.03631 -0.03610 -0.05030 0.01909
30 2S 0.09374 -0.50288 -0.42134 -0.35978 0.35514
31 3S -1.11702 1.64932 1.97238 2.13106 -0.99875
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PY 0.17929 -0.06184 0.02499 -0.10899 0.15889
34 4PZ -0.01161 0.00834 -0.04831 -0.04687 -0.33628
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.53978 -0.62244 -0.54372 -0.60131 0.33385
37 5PZ -0.40729 0.49720 -0.77155 -1.10194 0.03924
38 6D 0 0.16176 -0.02467 0.14558 0.16141 -0.39645
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.42524 -0.37456 0.18605 0.17224 0.18118
41 6D+2 0.37040 -0.41713 -0.22055 -0.56071 0.09670
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
43 4 N 1S 0.03134 0.03631 -0.03610 0.05030 0.01909
44 2S 0.09374 0.50288 -0.42134 0.35978 0.35514
45 3S -1.11702 -1.64932 1.97238 -2.13106 -0.99875
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 4PY -0.17929 -0.06184 -0.02499 -0.10899 -0.15889
48 4PZ -0.01161 -0.00834 -0.04831 0.04687 -0.33628
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 5PY -0.53978 -0.62244 0.54372 -0.60131 -0.33385
51 5PZ -0.40729 -0.49720 -0.77155 1.10194 0.03924
52 6D 0 0.16176 0.02467 0.14558 -0.16141 -0.39645
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 6D-1 -0.42524 -0.37456 -0.18605 0.17224 -0.18118
55 6D+2 0.37040 0.41713 -0.22055 0.56071 0.09670
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 5 N 1S 0.03134 -0.03631 0.03610 0.05030 0.01909
58 2S 0.09374 -0.50288 0.42134 0.35978 0.35514
59 3S -1.11702 1.64932 -1.97238 -2.13106 -0.99875
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY 0.17929 -0.06184 -0.02499 0.10899 0.15889
62 4PZ 0.01161 -0.00834 -0.04831 -0.04687 0.33628
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
64 5PY 0.53978 -0.62244 0.54372 0.60131 0.33385
65 5PZ 0.40729 -0.49720 -0.77155 -1.10194 -0.03924
66 6D 0 0.16176 -0.02467 -0.14558 -0.16141 -0.39645
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 -0.42524 0.37456 0.18605 0.17224 -0.18118
69 6D+2 0.37040 -0.41713 0.22055 0.56071 0.09670
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.03134 0.03631 0.03610 -0.05030 0.01909
72 2S 0.09374 0.50288 0.42134 -0.35978 0.35514
73 3S -1.11702 -1.64932 -1.97238 2.13106 -0.99875
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY -0.17929 -0.06184 0.02499 0.10899 -0.15889
76 4PZ 0.01161 0.00834 -0.04831 0.04687 0.33628
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 5PY -0.53978 -0.62244 -0.54372 0.60131 -0.33385
79 5PZ 0.40729 0.49720 -0.77155 1.10194 -0.03924
80 6D 0 0.16176 0.02467 -0.14558 0.16141 -0.39645
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.42524 0.37456 -0.18605 0.17224 0.18118
83 6D+2 0.37040 0.41713 0.22055 -0.56071 0.09670
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.24932 0.00000 -0.93691 0.00000 -0.36518
86 2S 0.11025 0.00000 -0.60192 0.00000 -0.21206
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.14429 0.00000 -0.22644 0.00000
89 3PZ -0.29876 0.00000 0.88336 0.00000 0.44015
90 8 H 1S 0.24932 0.00000 0.93691 0.00000 -0.36518
91 2S 0.11025 0.00000 0.60192 0.00000 -0.21206
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.14429 0.00000 0.22644 0.00000
94 3PZ 0.29876 0.00000 0.88336 0.00000 -0.44015
86 87 88 89 90
(B2G)--V (AU)--V (B2U)--V (AG)--V (B1U)--V
Eigenvalues -- 2.81341 3.00858 3.01115 3.08034 3.10869
1 1 C 1S 0.00000 0.00000 0.00000 -0.01132 0.01657
2 2S 0.00000 0.00000 0.00000 0.54336 -0.87381
3 3S 0.00000 0.00000 0.00000 1.52879 -3.08532
4 4PX -0.00591 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.45999 -0.09528
7 5PX 0.21091 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.08929 1.15496
10 6D 0 0.00000 0.00000 0.00000 1.08524 -0.64868
11 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.89248 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.22191 0.18097
14 6D-2 0.00000 -0.53468 0.00000 0.00000 0.00000
15 2 C 1S 0.00000 0.00000 0.00000 -0.01132 -0.01657
16 2S 0.00000 0.00000 0.00000 0.54336 0.87381
17 3S 0.00000 0.00000 0.00000 1.52879 3.08532
18 4PX 0.00591 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.22145 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.45999 -0.09528
21 5PX -0.21091 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.32501 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.08929 1.15496
24 6D 0 0.00000 0.00000 0.00000 1.08524 0.64868
25 6D+1 -0.34261 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.89248 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.22191 -0.18097
28 6D-2 0.00000 0.53468 0.00000 0.00000 0.00000
29 3 N 1S 0.00000 0.00000 0.00017 0.02631 -0.07927
30 2S 0.00000 0.00000 0.53020 0.46660 -0.76639
31 3S 0.00000 0.00000 -0.34875 -0.81082 3.66862
32 4PX -0.01482 0.00664 0.00000 0.00000 0.00000
33 4PY 0.00000 0.00000 -0.24339 -0.13685 -0.01515
34 4PZ 0.00000 0.00000 -0.09321 0.09827 -0.15119
35 5PX -0.39144 0.02919 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.02874 0.44796 -1.21127
37 5PZ 0.00000 0.00000 -0.04398 0.05624 -0.80349
38 6D 0 0.00000 0.00000 -0.43321 0.15790 0.15746
39 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
40 6D-1 0.00000 0.00000 0.00522 -0.16738 -0.02773
41 6D+2 0.00000 0.00000 -0.20859 0.32242 -0.50459
42 6D-2 0.23019 -0.32581 0.00000 0.00000 0.00000
43 4 N 1S 0.00000 0.00000 -0.00017 0.02631 -0.07927
44 2S 0.00000 0.00000 -0.53020 0.46660 -0.76639
45 3S 0.00000 0.00000 0.34875 -0.81082 3.66862
46 4PX -0.01482 -0.00664 0.00000 0.00000 0.00000
47 4PY 0.00000 0.00000 -0.24339 0.13685 0.01515
48 4PZ 0.00000 0.00000 0.09321 0.09827 -0.15119
49 5PX -0.39144 -0.02919 0.00000 0.00000 0.00000
50 5PY 0.00000 0.00000 -0.02874 -0.44796 1.21127
51 5PZ 0.00000 0.00000 0.04398 0.05624 -0.80349
52 6D 0 0.00000 0.00000 0.43321 0.15790 0.15746
53 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
54 6D-1 0.00000 0.00000 0.00522 0.16738 0.02773
55 6D+2 0.00000 0.00000 0.20859 0.32242 -0.50459
56 6D-2 -0.23019 -0.32581 0.00000 0.00000 0.00000
57 5 N 1S 0.00000 0.00000 0.00017 0.02631 0.07927
58 2S 0.00000 0.00000 0.53020 0.46660 0.76639
59 3S 0.00000 0.00000 -0.34875 -0.81082 -3.66862
60 4PX 0.01482 -0.00664 0.00000 0.00000 0.00000
61 4PY 0.00000 0.00000 -0.24339 -0.13685 0.01515
62 4PZ 0.00000 0.00000 0.09321 -0.09827 -0.15119
63 5PX 0.39144 -0.02919 0.00000 0.00000 0.00000
64 5PY 0.00000 0.00000 -0.02874 0.44796 1.21127
65 5PZ 0.00000 0.00000 0.04398 -0.05624 -0.80349
66 6D 0 0.00000 0.00000 -0.43321 0.15790 -0.15746
67 6D+1 0.58133 0.58257 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 -0.00522 0.16738 -0.02773
69 6D+2 0.00000 0.00000 -0.20859 0.32242 0.50459
70 6D-2 -0.23019 0.32581 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 -0.00017 0.02631 0.07927
72 2S 0.00000 0.00000 -0.53020 0.46660 0.76639
73 3S 0.00000 0.00000 0.34875 -0.81082 -3.66862
74 4PX 0.01482 0.00664 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.24339 0.13685 -0.01515
76 4PZ 0.00000 0.00000 -0.09321 -0.09827 -0.15119
77 5PX 0.39144 0.02919 0.00000 0.00000 0.00000
78 5PY 0.00000 0.00000 -0.02874 -0.44796 -1.21127
79 5PZ 0.00000 0.00000 -0.04398 -0.05624 -0.80349
80 6D 0 0.00000 0.00000 0.43321 0.15790 -0.15746
81 6D+1 0.58133 -0.58257 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 -0.00522 -0.16738 0.02773
83 6D+2 0.00000 0.00000 0.20859 0.32242 0.50459
84 6D-2 0.23019 0.32581 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 -1.13042 0.76862
86 2S 0.00000 0.00000 0.00000 -0.25269 0.05686
87 3PX 0.16853 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.85787 -0.71218
90 8 H 1S 0.00000 0.00000 0.00000 -1.13042 -0.76862
91 2S 0.00000 0.00000 0.00000 -0.25269 -0.05686
92 3PX -0.16853 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.50696 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.85787 -0.71218
91 92 93 94
(B1U)--V (B3G)--V (B3G)--V (B1U)--V
Eigenvalues -- 3.20188 3.22141 3.43104 3.76514
1 1 C 1S 0.00452 0.00000 0.00000 0.03051
2 2S 0.37641 0.00000 0.00000 -0.13118
3 3S 0.25287 0.00000 0.00000 -1.14221
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.68149 0.15550 0.00000
6 4PZ -0.41794 0.00000 0.00000 0.34206
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.12970 0.46693 0.00000
9 5PZ 0.40621 0.00000 0.00000 0.94419
10 6D 0 -0.24884 0.00000 0.00000 0.82543
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.07485 -0.64584 0.00000
13 6D+2 -0.12121 0.00000 0.00000 0.69697
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 C 1S -0.00452 0.00000 0.00000 -0.03051
16 2S -0.37641 0.00000 0.00000 0.13118
17 3S -0.25287 0.00000 0.00000 1.14221
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.68149 -0.15550 0.00000
20 4PZ -0.41794 0.00000 0.00000 0.34206
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -1.12970 -0.46693 0.00000
23 5PZ 0.40621 0.00000 0.00000 0.94419
24 6D 0 0.24884 0.00000 0.00000 -0.82543
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.07485 -0.64584 0.00000
27 6D+2 0.12121 0.00000 0.00000 -0.69697
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 N 1S -0.03947 0.01753 -0.05291 -0.04679
30 2S -0.06379 0.25819 -0.25991 -0.02255
31 3S 1.57724 -0.52754 1.52452 1.81492
32 4PX 0.00000 0.00000 0.00000 0.00000
33 4PY -0.02206 -0.04455 0.16792 -0.11697
34 4PZ -0.29151 0.01700 -0.33820 -0.00579
35 5PX 0.00000 0.00000 0.00000 0.00000
36 5PY 0.29609 0.47671 0.19635 -0.30937
37 5PZ -1.41472 -0.97754 -1.28669 -0.33174
38 6D 0 0.68558 0.10209 0.84918 0.50816
39 6D+1 0.00000 0.00000 0.00000 0.00000
40 6D-1 0.36820 0.65003 -0.01449 -0.70539
41 6D+2 0.20333 0.22107 0.12391 -0.04825
42 6D-2 0.00000 0.00000 0.00000 0.00000
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69 6D+2 -0.00012 0.00000 -0.00020 0.00048 0.00172
70 6D-2 0.00000 0.00024 0.00000 0.00000 0.00000
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72 2S 0.00048 0.00000 -0.00748 0.00448 -0.04853
73 3S 0.00172 0.00000 0.01865 -0.04853 -0.10521
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80 6D 0 -0.00001 0.00000 -0.00960 0.01851 0.01510
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82 6D-1 0.00011 0.00000 -0.00021 -0.00018 -0.00553
83 6D+2 -0.00002 0.00000 0.00007 0.00025 -0.00057
84 6D-2 0.00000 0.00051 0.00000 0.00000 0.00000
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86 2S 0.00171 0.00000 0.00647 -0.01147 -0.01630
87 3PX 0.00000 -0.00070 0.00000 0.00000 0.00000
88 3PY -0.00052 0.00000 0.00158 -0.00203 -0.00041
89 3PZ 0.00001 0.00000 0.00052 -0.00021 0.00194
90 8 H 1S 0.00007 0.00000 -0.00585 0.01671 0.02037
91 2S -0.00046 0.00000 0.00288 -0.00503 -0.00780
92 3PX 0.00000 0.00020 0.00000 0.00000 0.00000
93 3PY 0.00011 0.00000 0.00073 -0.00145 -0.00191
94 3PZ 0.00010 0.00000 -0.00067 0.00152 0.00221
46 47 48 49 50
46 4PX 0.33813
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48 4PZ 0.00000 -0.08395 0.45113
49 5PX 0.24383 0.00000 0.00000 0.17699
50 5PY 0.00000 0.40812 -0.12052 0.00000 0.29433
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53 6D+1 -0.01546 0.00000 0.00000 -0.01110 0.00000
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55 6D+2 0.00000 -0.03325 -0.00003 0.00000 -0.02120
56 6D-2 0.02427 0.00000 0.00000 0.01729 0.00000
57 5 N 1S 0.00000 0.00619 -0.00351 0.00000 0.00338
58 2S 0.00000 -0.01249 0.00677 0.00000 -0.00744
59 3S 0.00000 -0.03434 0.00246 0.00000 -0.02388
60 4PX -0.12489 0.00000 0.00000 -0.10824 0.00000
61 4PY 0.00000 0.00611 -0.02067 0.00000 -0.01379
62 4PZ 0.00000 -0.02067 -0.01117 0.00000 -0.00270
63 5PX -0.10824 0.00000 0.00000 -0.09077 0.00000
64 5PY 0.00000 -0.01379 -0.00270 0.00000 -0.02923
65 5PZ 0.00000 -0.02992 -0.01141 0.00000 -0.01445
66 6D 0 0.00000 -0.00099 -0.00263 0.00000 0.00023
67 6D+1 -0.00244 0.00000 0.00000 -0.00282 0.00000
68 6D-1 0.00000 0.00588 -0.00162 0.00000 0.00517
69 6D+2 0.00000 0.00028 -0.00115 0.00000 -0.00031
70 6D-2 0.00669 0.00000 0.00000 0.00611 0.00000
71 6 N 1S 0.00000 -0.01004 0.05866 0.00000 -0.01851
72 2S 0.00000 0.02354 -0.12833 0.00000 0.04522
73 3S 0.00000 0.04820 -0.09627 0.00000 0.06955
74 4PX 0.20326 0.00000 0.00000 0.14347 0.00000
75 4PY 0.00000 -0.02223 -0.01010 0.00000 -0.06837
76 4PZ 0.00000 0.01010 -0.35618 0.00000 0.04554
77 5PX 0.14347 0.00000 0.00000 0.10231 0.00000
78 5PY 0.00000 -0.06837 -0.04554 0.00000 -0.07756
79 5PZ 0.00000 -0.00008 -0.16594 0.00000 0.01673
80 6D 0 0.00000 0.00223 -0.02736 0.00000 0.00560
81 6D+1 0.02390 0.00000 0.00000 0.01738 0.00000
82 6D-1 0.00000 0.02579 -0.01820 0.00000 0.01917
83 6D+2 0.00000 0.00147 -0.00062 0.00000 0.00393
84 6D-2 0.00903 0.00000 0.00000 0.00595 0.00000
85 7 H 1S 0.00000 -0.01881 -0.04847 0.00000 0.00756
86 2S 0.00000 -0.01861 -0.02258 0.00000 -0.00540
87 3PX 0.00700 0.00000 0.00000 0.00489 0.00000
88 3PY 0.00000 -0.01007 0.00093 0.00000 -0.00724
89 3PZ 0.00000 0.00083 -0.00160 0.00000 -0.00011
90 8 H 1S 0.00000 0.00908 -0.05052 0.00000 0.01076
91 2S 0.00000 0.01344 -0.02834 0.00000 0.01315
92 3PX -0.00099 0.00000 0.00000 -0.00106 0.00000
93 3PY 0.00000 0.00209 0.00145 0.00000 0.00237
94 3PZ 0.00000 -0.00096 -0.00034 0.00000 -0.00078
51 52 53 54 55
51 5PZ 0.11614
52 6D 0 -0.01293 0.00356
53 6D+1 0.00000 0.00000 0.00172
54 6D-1 0.01019 -0.00131 0.00000 0.00235
55 6D+2 0.00262 0.00110 0.00000 -0.00016 0.00205
56 6D-2 0.00000 0.00000 -0.00069 0.00000 0.00000
57 5 N 1S -0.00144 -0.00012 0.00000 -0.00093 -0.00020
58 2S 0.00004 0.00068 0.00000 0.00206 0.00048
59 3S -0.00229 0.00232 0.00000 0.00205 0.00172
60 4PX 0.00000 0.00000 0.00244 0.00000 0.00000
61 4PY -0.02992 0.00099 0.00000 -0.00588 -0.00028
62 4PZ -0.01141 0.00263 0.00000 0.00162 0.00115
63 5PX 0.00000 0.00000 0.00282 0.00000 0.00000
64 5PY -0.01445 -0.00023 0.00000 -0.00517 0.00031
65 5PZ -0.00522 0.00280 0.00000 -0.00025 0.00195
66 6D 0 -0.00280 0.00002 0.00000 0.00013 -0.00001
67 6D+1 0.00000 0.00000 0.00092 0.00000 0.00000
68 6D-1 0.00025 0.00013 0.00000 0.00002 -0.00011
69 6D+2 -0.00195 -0.00001 0.00000 -0.00011 -0.00002
70 6D-2 0.00000 0.00000 0.00038 0.00000 0.00000
71 6 N 1S 0.01802 -0.00960 0.00000 0.00021 0.00007
72 2S -0.04215 0.01851 0.00000 0.00018 0.00025
73 3S -0.03036 0.01510 0.00000 0.00553 -0.00057
74 4PX 0.00000 0.00000 -0.02390 0.00000 0.00000
75 4PY 0.00008 0.00223 0.00000 -0.02579 0.00147
76 4PZ -0.16594 0.02736 0.00000 -0.01820 0.00062
77 5PX 0.00000 0.00000 -0.01738 0.00000 0.00000
78 5PY -0.01673 0.00560 0.00000 -0.01917 0.00393
79 5PZ -0.07731 0.01262 0.00000 -0.01040 0.00107
80 6D 0 -0.01262 0.00226 0.00000 -0.00047 -0.00017
81 6D+1 0.00000 0.00000 -0.00119 0.00000 0.00000
82 6D-1 -0.01040 0.00047 0.00000 -0.00089 -0.00137
83 6D+2 -0.00107 -0.00017 0.00000 0.00137 -0.00012
84 6D-2 0.00000 0.00000 -0.00164 0.00000 0.00000
85 7 H 1S -0.03244 0.01107 0.00000 0.00565 0.00234
86 2S -0.01118 0.00394 0.00000 0.00029 0.00171
87 3PX 0.00000 0.00000 0.00007 0.00000 0.00000
88 3PY 0.00052 0.00005 0.00000 -0.00013 0.00052
89 3PZ -0.00006 -0.00050 0.00000 -0.00085 0.00001
90 8 H 1S -0.03957 0.00046 0.00000 -0.00021 0.00007
91 2S -0.02012 0.00072 0.00000 -0.00023 -0.00046
92 3PX 0.00000 0.00000 -0.00043 0.00000 0.00000
93 3PY 0.00064 -0.00025 0.00000 0.00049 -0.00011
94 3PZ -0.00089 -0.00009 0.00000 0.00013 0.00010
56 57 58 59 60
56 6D-2 0.00196
57 5 N 1S 0.00000 2.07828
58 2S 0.00000 -0.15965 0.42052
59 3S 0.00000 -0.21860 0.44498 0.50211
60 4PX -0.00669 0.00000 0.00000 0.00000 0.33813
61 4PY 0.00000 -0.04453 0.10879 0.20971 0.00000
62 4PZ 0.00000 0.03066 -0.06622 -0.13454 0.00000
63 5PX -0.00611 0.00000 0.00000 0.00000 0.24383
64 5PY 0.00000 -0.03454 0.10162 0.17937 0.00000
65 5PZ 0.00000 0.02508 -0.06159 -0.10117 0.00000
66 6D 0 0.00000 -0.00232 0.00585 0.00279 0.00000
67 6D+1 0.00038 0.00000 0.00000 0.00000 0.01546
68 6D-1 0.00000 -0.00267 0.00623 0.00750 0.00000
69 6D+2 0.00000 0.00024 -0.00041 0.00475 0.00000
70 6D-2 0.00051 0.00000 0.00000 0.00000 -0.02427
71 6 N 1S 0.00000 0.00080 -0.00109 -0.01440 0.00000
72 2S 0.00000 -0.00109 0.00317 0.02561 0.00000
73 3S 0.00000 -0.01440 0.02561 0.05389 0.00000
74 4PX 0.00903 0.00000 0.00000 0.00000 0.00998
75 4PY 0.00000 0.00867 -0.01716 -0.02391 0.00000
76 4PZ 0.00000 0.00362 -0.00706 -0.01145 0.00000
77 5PX 0.00595 0.00000 0.00000 0.00000 -0.00788
78 5PY 0.00000 0.00194 -0.00398 -0.00320 0.00000
79 5PZ 0.00000 0.00296 -0.01170 -0.02283 0.00000
80 6D 0 0.00000 0.00188 -0.00350 -0.00294 0.00000
81 6D+1 0.00164 0.00000 0.00000 0.00000 -0.01088
82 6D-1 0.00000 -0.00058 0.00104 0.00053 0.00000
83 6D+2 0.00000 0.00031 -0.00028 0.00071 0.00000
84 6D-2 0.00024 0.00000 0.00000 0.00000 0.00855
85 7 H 1S 0.00000 -0.00585 0.01671 0.02037 0.00000
86 2S 0.00000 0.00288 -0.00503 -0.00780 0.00000
87 3PX 0.00070 0.00000 0.00000 0.00000 -0.00099
88 3PY 0.00000 -0.00073 0.00145 0.00191 0.00000
89 3PZ 0.00000 0.00067 -0.00152 -0.00221 0.00000
90 8 H 1S 0.00000 0.01972 -0.04668 -0.07735 0.00000
91 2S 0.00000 0.00647 -0.01147 -0.01630 0.00000
92 3PX -0.00020 0.00000 0.00000 0.00000 0.00700
93 3PY 0.00000 -0.00158 0.00203 0.00041 0.00000
94 3PZ 0.00000 -0.00052 0.00021 -0.00194 0.00000
61 62 63 64 65
61 4PY 0.60289
62 4PZ -0.08395 0.45113
63 5PX 0.00000 0.00000 0.17699
64 5PY 0.40812 -0.12052 0.00000 0.29433
65 5PZ -0.08750 0.21968 0.00000 -0.08856 0.11614
66 6D 0 0.01354 0.03203 0.00000 0.00394 0.01293
67 6D+1 0.00000 0.00000 0.01110 0.00000 0.00000
68 6D-1 0.00203 -0.02137 0.00000 0.00199 -0.01019
69 6D+2 0.03325 0.00003 0.00000 0.02120 -0.00262
70 6D-2 0.00000 0.00000 -0.01729 0.00000 0.00000
71 6 N 1S -0.00867 0.00362 0.00000 -0.00194 0.00296
72 2S 0.01716 -0.00706 0.00000 0.00398 -0.01170
73 3S 0.02391 -0.01145 0.00000 0.00320 -0.02283
74 4PX 0.00000 0.00000 -0.00788 0.00000 0.00000
75 4PY 0.10828 0.00551 0.00000 0.10421 0.02780
76 4PZ -0.00551 0.01283 0.00000 -0.01112 0.02108
77 5PX 0.00000 0.00000 -0.01609 0.00000 0.00000
78 5PY 0.10421 0.01112 0.00000 0.09032 0.02260
79 5PZ -0.02780 0.02108 0.00000 -0.02260 0.02316
80 6D 0 0.00371 0.00293 0.00000 -0.00008 0.00121
81 6D+1 0.00000 0.00000 -0.00911 0.00000 0.00000
82 6D-1 -0.00163 -0.00349 0.00000 -0.00146 -0.00200
83 6D+2 -0.00082 -0.00008 0.00000 -0.00265 -0.00168
84 6D-2 0.00000 0.00000 0.00523 0.00000 0.00000
85 7 H 1S -0.00908 0.05052 0.00000 -0.01076 0.03957
86 2S -0.01344 0.02834 0.00000 -0.01315 0.02012
87 3PX 0.00000 0.00000 -0.00106 0.00000 0.00000
88 3PY 0.00209 0.00145 0.00000 0.00237 0.00064
89 3PZ -0.00096 -0.00034 0.00000 -0.00078 -0.00089
90 8 H 1S 0.01881 0.04847 0.00000 -0.00756 0.03244
91 2S 0.01861 0.02258 0.00000 0.00540 0.01118
92 3PX 0.00000 0.00000 0.00489 0.00000 0.00000
93 3PY -0.01007 0.00093 0.00000 -0.00724 0.00052
94 3PZ 0.00083 -0.00160 0.00000 -0.00011 -0.00006
66 67 68 69 70
66 6D 0 0.00356
67 6D+1 0.00000 0.00172
68 6D-1 -0.00131 0.00000 0.00235
69 6D+2 0.00110 0.00000 -0.00016 0.00205
70 6D-2 0.00000 -0.00069 0.00000 0.00000 0.00196
71 6 N 1S 0.00188 0.00000 0.00058 0.00031 0.00000
72 2S -0.00350 0.00000 -0.00104 -0.00028 0.00000
73 3S -0.00294 0.00000 -0.00053 0.00071 0.00000
74 4PX 0.00000 -0.01088 0.00000 0.00000 -0.00855
75 4PY -0.00371 0.00000 -0.00163 0.00082 0.00000
76 4PZ 0.00293 0.00000 0.00349 -0.00008 0.00000
77 5PX 0.00000 -0.00911 0.00000 0.00000 -0.00523
78 5PY 0.00008 0.00000 -0.00146 0.00265 0.00000
79 5PZ 0.00121 0.00000 0.00200 -0.00168 0.00000
80 6D 0 0.00078 0.00000 0.00027 0.00046 0.00000
81 6D+1 0.00000 -0.00040 0.00000 0.00000 0.00057
82 6D-1 -0.00027 0.00000 0.00043 -0.00011 0.00000
83 6D+2 0.00046 0.00000 0.00011 0.00034 0.00000
84 6D-2 0.00000 -0.00057 0.00000 0.00000 -0.00121
85 7 H 1S 0.00046 0.00000 -0.00021 0.00007 0.00000
86 2S 0.00072 0.00000 -0.00023 -0.00046 0.00000
87 3PX 0.00000 0.00043 0.00000 0.00000 0.00020
88 3PY 0.00025 0.00000 -0.00049 0.00011 0.00000
89 3PZ 0.00009 0.00000 -0.00013 -0.00010 0.00000
90 8 H 1S 0.01107 0.00000 0.00565 0.00234 0.00000
91 2S 0.00394 0.00000 0.00029 0.00171 0.00000
92 3PX 0.00000 -0.00007 0.00000 0.00000 -0.00070
93 3PY -0.00005 0.00000 0.00013 -0.00052 0.00000
94 3PZ 0.00050 0.00000 0.00085 -0.00001 0.00000
71 72 73 74 75
71 6 N 1S 2.07828
72 2S -0.15965 0.42052
73 3S -0.21860 0.44498 0.50211
74 4PX 0.00000 0.00000 0.00000 0.33813
75 4PY 0.04453 -0.10879 -0.20971 0.00000 0.60289
76 4PZ 0.03066 -0.06622 -0.13454 0.00000 0.08395
77 5PX 0.00000 0.00000 0.00000 0.24383 0.00000
78 5PY 0.03454 -0.10162 -0.17937 0.00000 0.40812
79 5PZ 0.02508 -0.06159 -0.10117 0.00000 0.08750
80 6D 0 -0.00232 0.00585 0.00279 0.00000 -0.01354
81 6D+1 0.00000 0.00000 0.00000 0.01546 0.00000
82 6D-1 0.00267 -0.00623 -0.00750 0.00000 0.00203
83 6D+2 0.00024 -0.00041 0.00475 0.00000 -0.03325
84 6D-2 0.00000 0.00000 0.00000 0.02427 0.00000
85 7 H 1S -0.00585 0.01671 0.02037 0.00000 0.00908
86 2S 0.00288 -0.00503 -0.00780 0.00000 0.01344
87 3PX 0.00000 0.00000 0.00000 -0.00099 0.00000
88 3PY 0.00073 -0.00145 -0.00191 0.00000 0.00209
89 3PZ 0.00067 -0.00152 -0.00221 0.00000 0.00096
90 8 H 1S 0.01972 -0.04668 -0.07735 0.00000 -0.01881
91 2S 0.00647 -0.01147 -0.01630 0.00000 -0.01861
92 3PX 0.00000 0.00000 0.00000 0.00700 0.00000
93 3PY 0.00158 -0.00203 -0.00041 0.00000 -0.01007
94 3PZ -0.00052 0.00021 -0.00194 0.00000 -0.00083
76 77 78 79 80
76 4PZ 0.45113
77 5PX 0.00000 0.17699
78 5PY 0.12052 0.00000 0.29433
79 5PZ 0.21968 0.00000 0.08856 0.11614
80 6D 0 0.03203 0.00000 -0.00394 0.01293 0.00356
81 6D+1 0.00000 0.01110 0.00000 0.00000 0.00000
82 6D-1 0.02137 0.00000 0.00199 0.01019 0.00131
83 6D+2 0.00003 0.00000 -0.02120 -0.00262 0.00110
84 6D-2 0.00000 0.01729 0.00000 0.00000 0.00000
85 7 H 1S 0.05052 0.00000 0.01076 0.03957 0.00046
86 2S 0.02834 0.00000 0.01315 0.02012 0.00072
87 3PX 0.00000 -0.00106 0.00000 0.00000 0.00000
88 3PY -0.00145 0.00000 0.00237 -0.00064 -0.00025
89 3PZ -0.00034 0.00000 0.00078 -0.00089 0.00009
90 8 H 1S 0.04847 0.00000 0.00756 0.03244 0.01107
91 2S 0.02258 0.00000 -0.00540 0.01118 0.00394
92 3PX 0.00000 0.00489 0.00000 0.00000 0.00000
93 3PY -0.00093 0.00000 -0.00724 -0.00052 0.00005
94 3PZ -0.00160 0.00000 0.00011 -0.00006 0.00050
81 82 83 84 85
81 6D+1 0.00172
82 6D-1 0.00000 0.00235
83 6D+2 0.00000 0.00016 0.00205
84 6D-2 0.00069 0.00000 0.00000 0.00196
85 7 H 1S 0.00000 0.00021 0.00007 0.00000 0.38368
86 2S 0.00000 0.00023 -0.00046 0.00000 0.09016
87 3PX 0.00043 0.00000 0.00000 -0.00020 0.00000
88 3PY 0.00000 -0.00049 -0.00011 0.00000 0.00000
89 3PZ 0.00000 0.00013 -0.00010 0.00000 -0.03230
90 8 H 1S 0.00000 -0.00565 0.00234 0.00000 0.01325
91 2S 0.00000 -0.00029 0.00171 0.00000 0.00549
92 3PX -0.00007 0.00000 0.00000 0.00070 0.00000
93 3PY 0.00000 0.00013 0.00052 0.00000 0.00000
94 3PZ 0.00000 -0.00085 -0.00001 0.00000 0.00037
86 87 88 89 90
86 2S 0.02394
87 3PX 0.00000 0.00032
88 3PY 0.00000 0.00000 0.00035
89 3PZ -0.00697 0.00000 0.00000 0.00298
90 8 H 1S 0.00549 0.00000 0.00000 -0.00037 0.38368
91 2S 0.00203 0.00000 0.00000 0.00010 0.09016
92 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000
94 3PZ -0.00010 0.00000 0.00000 -0.00007 0.03230
91 92 93 94
91 2S 0.02394
92 3PX 0.00000 0.00032
93 3PY 0.00000 0.00000 0.00035
94 3PZ 0.00697 0.00000 0.00000 0.00298
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06043
2 2S -0.02443 0.33299
3 3S -0.01594 0.14848 0.12139
4 4PX 0.00000 0.00000 0.00000 0.29851
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39689
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10908 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.01039
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 0.00002 0.00000 0.00000
16 2S 0.00000 -0.00007 -0.00062 0.00000 0.00000
17 3S 0.00002 -0.00062 0.00050 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.00016 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005
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58 2S 0.00000 0.00000 0.00000 0.00000 0.00000
59 3S 0.00014 -0.00001 0.00000 -0.00002 -0.00002
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
61 4PY -0.00059 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00007 0.00000 0.00000 0.00000 0.00000
63 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
64 5PY -0.00194 0.00000 0.00000 -0.00018 0.00001
65 5PZ 0.00010 -0.00003 0.00000 0.00000 -0.00004
66 6D 0 -0.00003 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 -0.00004 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S -0.00194 -0.00041 0.00000 0.00000 0.00000
72 2S 0.02090 0.00452 0.00000 0.00000 0.00000
73 3S 0.01800 0.00206 0.00000 0.00000 0.00000
74 4PX 0.00000 0.00000 0.00355 0.00000 0.00000
75 4PY 0.00000 0.00000 0.00000 0.00383 0.00000
76 4PZ 0.03434 0.00776 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00340 0.00000 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00374 0.00000
79 5PZ 0.01426 0.00022 0.00000 0.00000 0.00000
80 6D 0 0.00022 0.00051 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00038 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00029 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S -0.00570 0.00019 0.00000 0.00016 -0.00002
86 2S -0.00341 0.00010 0.00000 0.00001 -0.00003
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY -0.00006 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00001 0.00001 0.00000 0.00003 0.00000
90 8 H 1S 0.00046 0.00000 0.00000 0.00000 0.00000
91 2S 0.00195 0.00001 0.00000 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00001 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6D-2 0.00196
57 5 N 1S 0.00000 2.07828
58 2S 0.00000 -0.03455 0.42052
59 3S 0.00000 -0.03973 0.35386 0.50211
60 4PX 0.00000 0.00000 0.00000 0.00000 0.33813
61 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
63 5PX -0.00006 0.00000 0.00000 0.00000 0.12732
64 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
72 2S 0.00000 0.00000 0.00000 0.00063 0.00000
73 3S 0.00000 -0.00003 0.00063 0.00546 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 4PY 0.00000 0.00000 -0.00002 -0.00072 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 -0.00012
78 5PY 0.00000 0.00002 -0.00034 -0.00072 0.00000
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00001 0.00005 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 -0.00002 0.00000
84 6D-2 0.00002 0.00000 0.00000 0.00000 0.00001
85 7 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000
86 2S 0.00000 0.00000 -0.00006 -0.00038 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
90 8 H 1S 0.00000 0.00001 -0.00058 -0.00645 0.00000
91 2S 0.00000 0.00012 -0.00142 -0.00460 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00002
93 3PY 0.00000 0.00000 0.00002 0.00002 0.00000
94 3PZ 0.00000 0.00000 0.00000 -0.00014 0.00000
61 62 63 64 65
61 4PY 0.60289
62 4PZ 0.00000 0.45113
63 5PX 0.00000 0.00000 0.17699
64 5PY 0.21310 0.00000 0.00000 0.29433
65 5PZ 0.00000 0.11471 0.00000 0.00000 0.11614
66 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
69 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 6 N 1S 0.00000 0.00000 0.00000 0.00002 0.00000
72 2S -0.00002 0.00000 0.00000 -0.00034 0.00000
73 3S -0.00072 0.00000 0.00000 -0.00072 0.00000
74 4PX 0.00000 0.00000 -0.00012 0.00000 0.00000
75 4PY -0.00028 0.00000 0.00000 -0.00948 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00032
77 5PX 0.00000 0.00000 -0.00174 0.00000 0.00000
78 5PY -0.00948 0.00000 0.00000 -0.03367 0.00000
79 5PZ 0.00000 0.00032 0.00000 0.00000 0.00250
80 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00006
83 6D+2 0.00000 0.00000 0.00000 -0.00021 0.00000
84 6D-2 0.00000 0.00000 0.00016 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.00005 0.00046
86 2S 0.00006 0.00033 0.00000 0.00051 0.00195
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
90 8 H 1S -0.00022 -0.00079 0.00000 0.00095 -0.00570
91 2S -0.00092 -0.00157 0.00000 -0.00117 -0.00341
92 3PX 0.00000 0.00000 0.00025 0.00000 0.00000
93 3PY 0.00007 -0.00001 0.00000 0.00026 -0.00006
94 3PZ -0.00001 0.00003 0.00000 0.00001 0.00001
66 67 68 69 70
66 6D 0 0.00356
67 6D+1 0.00000 0.00172
68 6D-1 0.00000 0.00000 0.00235
69 6D+2 0.00000 0.00000 0.00000 0.00205
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00196
71 6 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
72 2S 0.00001 0.00000 0.00000 0.00000 0.00000
73 3S 0.00005 0.00000 0.00000 -0.00002 0.00000
74 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
75 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.00000 0.00016
78 5PY 0.00000 0.00000 0.00000 -0.00021 0.00000
79 5PZ 0.00000 0.00000 -0.00006 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
86 2S 0.00001 0.00000 0.00000 0.00000 0.00000
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00019 0.00000 0.00016 -0.00002 0.00000
91 2S 0.00010 0.00000 0.00001 -0.00003 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00001 0.00000 0.00003 0.00000 0.00000
71 72 73 74 75
71 6 N 1S 2.07828
72 2S -0.03455 0.42052
73 3S -0.03973 0.35386 0.50211
74 4PX 0.00000 0.00000 0.00000 0.33813
75 4PY 0.00000 0.00000 0.00000 0.00000 0.60289
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 5PX 0.00000 0.00000 0.00000 0.12732 0.00000
78 5PY 0.00000 0.00000 0.00000 0.00000 0.21310
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00006 0.00000 0.00000
86 2S 0.00000 -0.00006 -0.00038 0.00000 0.00006
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
90 8 H 1S 0.00001 -0.00058 -0.00645 0.00000 -0.00022
91 2S 0.00012 -0.00142 -0.00460 0.00000 -0.00092
92 3PX 0.00000 0.00000 0.00000 0.00002 0.00000
93 3PY 0.00000 0.00002 0.00002 0.00000 0.00007
94 3PZ 0.00000 0.00000 -0.00014 0.00000 -0.00001
76 77 78 79 80
76 4PZ 0.45113
77 5PX 0.00000 0.17699
78 5PY 0.00000 0.00000 0.29433
79 5PZ 0.11471 0.00000 0.00000 0.11614
80 6D 0 0.00000 0.00000 0.00000 0.00000 0.00356
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
83 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
85 7 H 1S 0.00000 0.00000 0.00005 0.00046 0.00000
86 2S 0.00033 0.00000 0.00051 0.00195 0.00001
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000
90 8 H 1S -0.00079 0.00000 0.00095 -0.00570 0.00019
91 2S -0.00157 0.00000 -0.00117 -0.00341 0.00010
92 3PX 0.00000 0.00025 0.00000 0.00000 0.00000
93 3PY -0.00001 0.00000 0.00026 -0.00006 0.00000
94 3PZ 0.00003 0.00000 0.00001 0.00001 0.00001
81 82 83 84 85
81 6D+1 0.00172
82 6D-1 0.00000 0.00235
83 6D+2 0.00000 0.00000 0.00205
84 6D-2 0.00000 0.00000 0.00000 0.00196
85 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368
86 2S 0.00000 0.00000 0.00000 0.00000 0.06175
87 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
88 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
90 8 H 1S 0.00000 0.00016 -0.00002 0.00000 0.00000
91 2S 0.00000 0.00001 -0.00003 0.00000 0.00000
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000
86 87 88 89 90
86 2S 0.02394
87 3PX 0.00000 0.00032
88 3PY 0.00000 0.00000 0.00035
89 3PZ 0.00000 0.00000 0.00000 0.00298
90 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.38368
91 2S 0.00002 0.00000 0.00000 0.00000 0.06175
92 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
93 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
91 92 93 94
91 2S 0.02394
92 3PX 0.00000 0.00032
93 3PY 0.00000 0.00000 0.00035
94 3PZ 0.00000 0.00000 0.00000 0.00298
Gross orbital populations:
1
1 1 C 1S 1.99847
2 2S 0.69896
3 3S 0.31939
4 4PX 0.51841
5 4PY 0.71086
6 4PZ 0.74891
7 5PX 0.37975
8 5PY 0.06432
9 5PZ 0.17843
10 6D 0 0.03638
11 6D+1 0.00895
12 6D-1 0.04106
13 6D+2 0.02501
14 6D-2 0.01928
15 2 C 1S 1.99847
16 2S 0.69896
17 3S 0.31939
18 4PX 0.51841
19 4PY 0.71086
20 4PZ 0.74891
21 5PX 0.37975
22 5PY 0.06432
23 5PZ 0.17843
24 6D 0 0.03638
25 6D+1 0.00895
26 6D-1 0.04106
27 6D+2 0.02501
28 6D-2 0.01928
29 3 N 1S 1.99892
30 2S 0.81157
31 3S 0.79819
32 4PX 0.54996
33 4PY 0.93105
34 4PZ 0.74865
35 5PX 0.46709
36 5PY 0.51506
37 5PZ 0.28502
38 6D 0 0.02129
39 6D+1 0.00953
40 6D-1 0.01511
41 6D+2 0.00882
42 6D-2 0.00785
43 4 N 1S 1.99892
44 2S 0.81157
45 3S 0.79819
46 4PX 0.54996
47 4PY 0.93105
48 4PZ 0.74865
49 5PX 0.46709
50 5PY 0.51506
51 5PZ 0.28502
52 6D 0 0.02129
53 6D+1 0.00953
54 6D-1 0.01511
55 6D+2 0.00882
56 6D-2 0.00785
57 5 N 1S 1.99892
58 2S 0.81157
59 3S 0.79819
60 4PX 0.54996
61 4PY 0.93105
62 4PZ 0.74865
63 5PX 0.46709
64 5PY 0.51506
65 5PZ 0.28502
66 6D 0 0.02129
67 6D+1 0.00953
68 6D-1 0.01511
69 6D+2 0.00882
70 6D-2 0.00785
71 6 N 1S 1.99892
72 2S 0.81157
73 3S 0.79819
74 4PX 0.54996
75 4PY 0.93105
76 4PZ 0.74865
77 5PX 0.46709
78 5PY 0.51506
79 5PZ 0.28502
80 6D 0 0.02129
81 6D+1 0.00953
82 6D-1 0.01511
83 6D+2 0.00882
84 6D-2 0.00785
85 7 H 1S 0.75790
86 2S 0.12568
87 3PX 0.00477
88 3PY 0.00256
89 3PZ 0.02474
90 8 H 1S 0.75790
91 2S 0.12568
92 3PX 0.00477
93 3PY 0.00256
94 3PZ 0.02474
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.469182 -0.023485 0.521560 0.521560 -0.082574 -0.082574
2 C -0.023485 4.469182 -0.082574 -0.082574 0.521560 0.521560
3 N 0.521560 -0.082574 6.461579 -0.048736 0.349263 -0.011188
4 N 0.521560 -0.082574 -0.048736 6.461579 -0.011188 0.349263
5 N -0.082574 0.521560 0.349263 -0.011188 6.461579 -0.048736
6 N -0.082574 0.521560 -0.011188 0.349263 -0.048736 6.461579
7 H 0.425109 -0.000602 -0.024827 -0.024827 0.003008 0.003008
8 H -0.000602 0.425109 0.003008 0.003008 -0.024827 -0.024827
7 8
1 C 0.425109 -0.000602
2 C -0.000602 0.425109
3 N -0.024827 0.003008
4 N -0.024827 0.003008
5 N 0.003008 -0.024827
6 N 0.003008 -0.024827
7 H 0.534764 0.000021
8 H 0.000021 0.534764
Mulliken charges:
1
1 C 0.251825
2 C 0.251825
3 N -0.168085
4 N -0.168085
5 N -0.168085
6 N -0.168085
7 H 0.084345
8 H 0.084345
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.336170
2 C 0.336170
3 N -0.168085
4 N -0.168085
5 N -0.168085
6 N -0.168085
Electronic spatial extent (au): <R**2>= 371.5689
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -33.0773 YY= -44.0438 ZZ= -27.9260
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.9384 YY= -9.0281 ZZ= 7.0897
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -30.2809 YYYY= -257.4886 ZZZZ= -180.6402 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -41.8895 XXZZ= -44.2537 YYZZ= -88.3808
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.128576748110D+02 E-N=-1.114834701630D+03 KE= 2.941834373279D+02
Symmetry AG KE= 8.995058700796D+01
Symmetry B1G KE= 3.040541852211D+00
Symmetry B2G KE= 2.589740750057D+00
Symmetry B3G KE= 5.292761442196D+01
Symmetry AU KE= 7.198426529176D-17
Symmetry B1U KE= 8.733934581213D+01
Symmetry B2U KE= 5.591891564446D+01
Symmetry B3U KE= 2.416691839096D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (B2U)--O -15.663225 22.126678
2 (AG)--O -15.663188 22.127684
3 (B3G)--O -15.662354 22.131742
4 (B1U)--O -15.662351 22.132098
5 (B1U)--O -11.343606 16.026064
6 (AG)--O -11.343571 16.026499
7 (AG)--O -1.443313 1.898515
8 (B2U)--O -1.338839 2.179792
9 (B1U)--O -1.192893 1.995512
10 (B3G)--O -1.026530 2.159583
11 (AG)--O -0.960094 1.805912
12 (B2U)--O -0.789794 1.848573
13 (AG)--O -0.750326 1.292410
14 (B1U)--O -0.698910 1.368272
15 (B3U)--O -0.645238 1.208346
16 (B2U)--O -0.562920 1.804414
17 (B1U)--O -0.531837 2.147726
18 (AG)--O -0.524718 1.824273
19 (B1G)--O -0.494740 1.520271
20 (B2G)--O -0.433141 1.294870
21 (B3G)--O -0.416195 2.172482
22 (AU)--V 0.035234 1.824348
23 (B3U)--V 0.085765 1.438911
24 (B1U)--V 0.204981 0.612724
25 (AG)--V 0.205132 0.641099
26 (B2G)--V 0.293657 1.911716
27 (B3G)--V 0.325884 1.660355
28 (AG)--V 0.353526 1.657892
29 (B2U)--V 0.433271 1.133510
30 (B1U)--V 0.482675 2.380637
31 (B1U)--V 0.513205 1.898162
32 (B3G)--V 0.606188 2.270439
33 (B3U)--V 0.646460 1.965619
34 (B2G)--V 0.684359 1.965246
35 (AG)--V 0.691377 2.149893
36 (B2U)--V 0.692705 2.661543
37 (AG)--V 0.724781 2.197325
38 (B1U)--V 0.832016 2.612587
39 (B2U)--V 0.872111 2.086775
40 (B3G)--V 0.898481 3.183945
41 (B1U)--V 0.913528 3.076833
42 (AG)--V 0.914008 2.398543
43 (AG)--V 0.963592 2.151961
44 (B1U)--V 0.973735 2.060135
45 (B1G)--V 0.977976 2.750579
46 (B3G)--V 1.026374 2.371511
47 (B3U)--V 1.035639 2.931376
48 (AU)--V 1.069042 2.935656
49 (AG)--V 1.093922 2.202717
50 (B1U)--V 1.096387 2.725228
51 (B2U)--V 1.138721 2.373524
52 (B3U)--V 1.160992 1.837025
53 (B2G)--V 1.176804 2.951337
54 (B1G)--V 1.279040 2.168425
55 (B2G)--V 1.292134 1.914458
56 (B3G)--V 1.350117 2.924321
57 (B1U)--V 1.382330 2.151257
58 (AU)--V 1.474876 2.325529
59 (B2U)--V 1.543690 2.990595
60 (AG)--V 1.576008 2.626899
61 (AG)--V 1.622255 2.496371
62 (B3G)--V 1.663829 2.847807
63 (B3U)--V 1.690468 2.558928
64 (B2U)--V 1.725189 2.623889
65 (B1G)--V 1.788330 2.804668
66 (B3G)--V 1.796877 2.955500
67 (B2U)--V 1.863549 3.473201
68 (AG)--V 1.894851 3.255747
69 (B1U)--V 1.898837 2.803451
70 (B2G)--V 1.979726 2.579025
71 (B3U)--V 1.983119 2.708508
72 (B1U)--V 2.024064 3.369052
73 (B1U)--V 2.182533 3.622306
74 (B2U)--V 2.316771 3.521103
75 (B3U)--V 2.364415 3.202882
76 (AG)--V 2.365524 3.690919
77 (B3G)--V 2.412894 3.997689
78 (B1G)--V 2.446662 3.361301
79 (AU)--V 2.519076 3.410121
80 (B2G)--V 2.552651 3.549031
81 (AG)--V 2.607741 4.357379
82 (B2U)--V 2.638352 4.264153
83 (B1U)--V 2.665355 4.269746
84 (B3G)--V 2.754438 3.911267
85 (AG)--V 2.769968 4.471897
86 (B2G)--V 2.813408 3.743570
87 (AU)--V 3.008577 3.963912
88 (B2U)--V 3.011147 4.522327
89 (AG)--V 3.080338 4.495459
90 (B1U)--V 3.108690 4.466776
91 (B1U)--V 3.201884 4.865156
92 (B3G)--V 3.221412 4.736350
93 (B3G)--V 3.431041 5.007556
94 (B1U)--V 3.765135 5.119809
Total kinetic energy from orbitals= 2.941834373279D+02
Leave Link 601 at Tue Nov 3 23:48:12 2020, MaxMem= 33554432 cpu: 15.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-3\SP\RCCSD(T)-FC\CC-pVDZ\C2H2N4\LOOS\03-Nov-2020\0
\\#p CCSD(T)/cc-pvdz pop=full unit=au\\tetrazine\\0,1\C,0,0.,0.,1.2605
433129\C,0,0.,0.,-1.2605433129\N,0,1.1942113731,0.,0.661330014\N,0,-1.
1942113731,0.,0.661330014\N,0,1.1942113731,0.,-0.661330014\N,0,-1.1942
113731,0.,-0.661330014\H,0,0.,0.,2.338174264\H,0,0.,0.,-2.338174264\\V
ersion=ES64L-G09RevD.01\State=1-AG\HF=-294.6157431\MP2=-295.5116661\MP
3=-295.5152\MP4D=-295.5415556\MP4DQ=-295.5142254\MP4SDQ=-295.5239885\C
CSD=-295.524844\CCSD(T)=-295.5679913\RMSD=2.273e-09\PG=D02H [C2"(H1C1.
C1H1),SG(N4)]\\@
KEEP CLOSE TO NATURES HEART, YOURSELF;
AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND
CLIMB A MOUNTAIN OR SPEND A WEEK IN THE
WOODS. WASH YOUR SPIRIT CLEAN...
-- JOHN MUIR
Job cpu time: 0 days 1 hours 34 minutes 50.4 seconds.
File lengths (MBytes): RWF= 118 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Tue Nov 3 23:48:13 2020.
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