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srDFT_G2/G09/Large_core/Molecules/avtz/CH2_3B1.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

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Entering Gaussian System, Link 0=g09
Input=CH2_3B1.inp
Output=CH2_3B1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118356.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118357.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=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 Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 2.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
H 1 RCH
H 1 RCH 2 HCH
Variables:
RCH 1.08097
HCH 133.83742
NAtoms= 3 NQM= 3 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
IAtWgt= 12 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 1.2
(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 0.000000
2 1 0 0.000000 0.000000 1.080973
3 1 0 0.779715 0.000000 -0.748698
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 H 1.080973 0.000000
3 H 1.080973 1.988882 0.000000
Stoichiometry CH2(3)
Framework group C2V[C2(C),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.105945
2 1 0 0.000000 0.994441 -0.317836
3 1 0 0.000000 -0.994441 -0.317836
---------------------------------------------------------------------
Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
Leave Link 202 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 52 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.200207624013
0.4402000000D-01 0.1000000000D+01
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.200207624013
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.200207624013
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.200207624013
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.200207624013
0.3569000000D-01 0.1000000000D+01
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.200207624013
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.200207624013
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.200207624013
0.1000000000D+00 0.1000000000D+01
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.200207624013
0.7610000000D+00 0.1000000000D+01
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.200207624013
0.2680000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.879221228374 -0.600622872038
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.879221228374 -0.600622872038
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.879221228374 -0.600622872038
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.879221228374 -0.600622872038
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.879221228374 -0.600622872038
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.879221228374 -0.600622872038
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.879221228374 -0.600622872038
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.879221228374 -0.600622872038
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.879221228374 -0.600622872038
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.879221228374 -0.600622872038
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.879221228374 -0.600622872038
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.879221228374 -0.600622872038
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.879221228374 -0.600622872038
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.879221228374 -0.600622872038
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.879221228374 -0.600622872038
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.879221228374 -0.600622872038
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.879221228374 -0.600622872038
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.879221228374 -0.600622872038
0.2470000000D+00 0.1000000000D+01
There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
There are 35 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 18 symmetry adapted basis functions of B1 symmetry.
There are 27 symmetry adapted basis functions of B2 symmetry.
92 basis functions, 126 primitive gaussians, 105 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 6.1405196942 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 1.0
(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= 92 RedAO= T EigKep= 1.50D-04 NBF= 35 12 18 27
NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27
Leave Link 302 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -38.8884731054380
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1)
(B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1)
(A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1)
(B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1)
(A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2)
(A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
(A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2)
(B2) (B1) (A1) (A1) (B2) (B2) (A1)
The electronic state of the initial guess is 3-B1.
Leave Link 401 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618.
IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456
LenX= 13417043456 LenY= 13417031990
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= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.8998837480746
DIIS: error= 2.90D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8998837480746 IErMin= 1 ErrMin= 2.90D-02
ErrMax= 2.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-02 BMatP= 7.32D-02
IDIUse=3 WtCom= 7.10D-01 WtEn= 2.90D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.120 Goal= None Shift= 0.000
GapD= 0.120 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.27D-03 MaxDP=5.13D-02 OVMax= 9.18D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.9143485368828 Delta-E= -0.014464788808 Rises=F Damp=T
DIIS: error= 1.35D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.9143485368828 IErMin= 2 ErrMin= 1.35D-02
ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.32D-02
IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01
Coeff-Com: -0.677D+00 0.168D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.585D+00 0.159D+01
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=1.72D-03 MaxDP=6.67D-02 DE=-1.45D-02 OVMax= 1.63D-01
Cycle 3 Pass 1 IDiag 1:
E= -38.9259124858322 Delta-E= -0.011563948949 Rises=F Damp=F
DIIS: error= 1.41D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.9259124858322 IErMin= 2 ErrMin= 1.35D-02
ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 1.73D-02
IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01
Coeff-Com: -0.370D+00 0.694D+00 0.675D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.318D+00 0.597D+00 0.721D+00
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=2.02D-03 MaxDP=7.61D-02 DE=-1.16D-02 OVMax= 1.22D-01
Cycle 4 Pass 1 IDiag 1:
E= -38.9315971051283 Delta-E= -0.005684619296 Rises=F Damp=F
DIIS: error= 2.95D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.9315971051283 IErMin= 4 ErrMin= 2.95D-03
ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 2.99D-03
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02
Coeff-Com: -0.144D+00 0.249D+00 0.328D+00 0.566D+00
Coeff-En: 0.000D+00 0.000D+00 0.185D+00 0.815D+00
Coeff: -0.139D+00 0.242D+00 0.324D+00 0.573D+00
Gap= 0.105 Goal= None Shift= 0.000
RMSDP=1.93D-03 MaxDP=6.14D-02 DE=-5.68D-03 OVMax= 4.04D-02
Cycle 5 Pass 1 IDiag 1:
E= -38.9322967246034 Delta-E= -0.000699619475 Rises=F Damp=F
DIIS: error= 1.37D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.9322967246034 IErMin= 5 ErrMin= 1.37D-03
ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 3.43D-04
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
Coeff-Com: -0.169D-01 0.249D-01-0.377D-02 0.116D+00 0.880D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.172D+00 0.828D+00
Coeff: -0.167D-01 0.246D-01-0.372D-02 0.117D+00 0.879D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=1.65D-03 MaxDP=5.35D-02 DE=-7.00D-04 OVMax= 2.68D-02
Cycle 6 Pass 1 IDiag 1:
E= -38.9323468093565 Delta-E= -0.000050084753 Rises=F Damp=F
DIIS: error= 9.47D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.9323468093565 IErMin= 6 ErrMin= 9.47D-04
ErrMax= 9.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 4.80D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-03
Coeff-Com: 0.286D-01-0.520D-01-0.108D+00-0.149D+00 0.614D+00 0.666D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.423D+00 0.577D+00
Coeff: 0.283D-01-0.515D-01-0.107D+00-0.148D+00 0.612D+00 0.665D+00
Gap= 0.103 Goal= None Shift= 0.000
RMSDP=1.15D-03 MaxDP=3.75D-02 DE=-5.01D-05 OVMax= 1.64D-02
Cycle 7 Pass 1 IDiag 1:
E= -38.9324391199038 Delta-E= -0.000092310547 Rises=F Damp=F
DIIS: error= 2.10D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.9324391199038 IErMin= 7 ErrMin= 2.10D-04
ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.60D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
Coeff-Com: 0.860D-02-0.159D-01-0.125D-01-0.372D-01 0.404D-01 0.189D+00
Coeff-Com: 0.828D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.157D+00
Coeff-En: 0.843D+00
Coeff: 0.858D-02-0.159D-01-0.125D-01-0.371D-01 0.403D-01 0.189D+00
Coeff: 0.828D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=1.96D-04 MaxDP=7.43D-03 DE=-9.23D-05 OVMax= 3.62D-03
Cycle 8 Pass 1 IDiag 1:
E= -38.9324431603171 Delta-E= -0.000004040413 Rises=F Damp=F
DIIS: error= 9.53D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.9324431603171 IErMin= 8 ErrMin= 9.53D-05
ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.08D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02
Coeff-Com: 0.278D+00 0.744D+00
Coeff: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02
Coeff: 0.278D+00 0.744D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=3.60D-05 MaxDP=1.19D-03 DE=-4.04D-06 OVMax= 1.11D-03
Cycle 9 Pass 1 IDiag 1:
E= -38.9324437786172 Delta-E= -0.000000618300 Rises=F Damp=F
DIIS: error= 2.82D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.9324437786172 IErMin= 9 ErrMin= 2.82D-05
ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 2.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01
Coeff-Com: -0.486D-01 0.202D+00 0.861D+00
Coeff: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01
Coeff: -0.486D-01 0.202D+00 0.861D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=8.70D-06 MaxDP=2.16D-04 DE=-6.18D-07 OVMax= 3.47D-04
Cycle 10 Pass 1 IDiag 1:
E= -38.9324438547360 Delta-E= -0.000000076119 Rises=F Damp=F
DIIS: error= 7.51D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -38.9324438547360 IErMin=10 ErrMin= 7.51D-06
ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03
Coeff-Com: -0.282D-01-0.342D-01 0.127D+00 0.932D+00
Coeff: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03
Coeff: -0.282D-01-0.342D-01 0.127D+00 0.932D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=3.48D-06 MaxDP=9.41D-05 DE=-7.61D-08 OVMax= 7.25D-05
Cycle 11 Pass 1 IDiag 1:
E= -38.9324438585837 Delta-E= -0.000000003848 Rises=F Damp=F
DIIS: error= 4.18D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -38.9324438585837 IErMin=11 ErrMin= 4.18D-06
ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 2.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02
Coeff-Com: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00
Coeff: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02
Coeff: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=1.15D-06 MaxDP=4.05D-05 DE=-3.85D-09 OVMax= 2.26D-05
Cycle 12 Pass 1 IDiag 1:
E= -38.9324438591334 Delta-E= -0.000000000550 Rises=F Damp=F
DIIS: error= 1.73D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -38.9324438591334 IErMin=12 ErrMin= 1.73D-06
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 3.91D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03
Coeff-Com: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00
Coeff: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03
Coeff: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=4.84D-07 MaxDP=1.41D-05 DE=-5.50D-10 OVMax= 7.48D-06
Cycle 13 Pass 1 IDiag 1:
E= -38.9324438592000 Delta-E= -0.000000000067 Rises=F Damp=F
DIIS: error= 3.25D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -38.9324438592000 IErMin=13 ErrMin= 3.25D-07
ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.05D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04
Coeff-Com: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00
Coeff-Com: 0.889D+00
Coeff: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04
Coeff: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00
Coeff: 0.889D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.86D-07 MaxDP=1.05D-05 DE=-6.66D-11 OVMax= 2.52D-06
Cycle 14 Pass 1 IDiag 1:
E= -38.9324438592036 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 5.77D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -38.9324438592036 IErMin=14 ErrMin= 5.77D-08
ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 1.78D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05
Coeff-Com: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01
Coeff-Com: 0.214D+00 0.874D+00
Coeff: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05
Coeff: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01
Coeff: 0.214D+00 0.874D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=9.97D-08 MaxDP=3.95D-06 DE=-3.61D-12 OVMax= 7.39D-07
Cycle 15 Pass 1 IDiag 1:
E= -38.9324438592039 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.37D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -38.9324438592039 IErMin=15 ErrMin= 1.37D-08
ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-15 BMatP= 1.39D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05
Coeff-Com: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02
Coeff-Com: -0.357D-01 0.864D-01 0.953D+00
Coeff: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05
Coeff: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02
Coeff: -0.357D-01 0.864D-01 0.953D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=1.49D-08 MaxDP=6.11D-07 DE=-3.20D-13 OVMax= 1.74D-07
Cycle 16 Pass 1 IDiag 1:
E= -38.9324438592040 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.33D-08 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -38.9324438592040 IErMin=16 ErrMin= 1.33D-08
ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-15 BMatP= 7.95D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.56D-15
Inversion failed. Reducing to 15 matrices.
Coeff-Com: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05
Coeff-Com: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01
Coeff-Com: -0.420D-01 0.121D+00 0.940D+00
Coeff: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05
Coeff: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01
Coeff: -0.420D-01 0.121D+00 0.940D+00
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.05D-09 MaxDP=6.18D-08 DE=-8.53D-14 OVMax= 7.89D-08
SCF Done: E(ROHF) = -38.9324438592 A.U. after 16 cycles
NFock= 16 Conv=0.20D-08 -V/T= 2.0014
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.887878023580D+01 PE=-1.027521330570D+02 EE= 1.880038926780D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Thu Apr 4 22:15:59 2019, MaxMem= 13421772800 cpu: 27.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+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 1.82D-04
Largest core mixing into a valence orbital is 2.13D-05
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 5.23D-05
Range of M.O.s used for correlation: 2 92
NBasis= 92 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 91 NOA= 4 NOB= 2 NVA= 87 NVB= 89
**** Warning!!: The largest alpha MO coefficient is 0.30276677D+02
**** Warning!!: The largest beta MO coefficient is 0.22977712D+02
Singles contribution to E2= -0.2972666842D-02
Leave Link 801 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 7.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421362998
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560
LnScr1= 2621440 LExtra= 0 Total= 6915784
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 2 LenV= 13421362998
LASXX= 189610 LTotXX= 189610 LenRXX= 369940
LTotAB= 180330 MaxLAS= 689780 LenRXY= 0
NonZer= 559550 LenScr= 1441792 LnRSAI= 689780
LnScr1= 1441792 LExtra= 0 Total= 3943304
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8441876255D-02 E2= -0.2444199071D-01
alpha-beta T2 = 0.2915653365D-01 E2= -0.9529439263D-01
beta-beta T2 = 0.7633770468D-03 E2= -0.2293777943D-02
ANorm= 0.1020011111D+01
E2 = -0.1250028281D+00 EUMP2 = -0.39057446687330D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.38932443859D+02 E(PMP2)= -0.39057446687D+02
Leave Link 804 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 11.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003.
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= 4278 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.18889358D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.8368458D-02 conv= 1.00D-05.
RLE energy= -0.1226070586
E3= -0.16450329D-01 EROMP3= -0.39073897017D+02
E4(SDQ)= -0.19137017D-02 ROMP4(SDQ)= -0.39075810718D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.12255725 E(Corr)= -39.055001107
NORM(A)= 0.10190609D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2561544D-01 conv= 1.00D-05.
RLE energy= -0.1249735027
DE(Corr)= -0.13868778 E(CORR)= -39.071131639 Delta=-1.61D-02
NORM(A)= 0.10199516D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1236395D-01 conv= 1.00D-05.
RLE energy= -0.1342867873
DE(Corr)= -0.13920903 E(CORR)= -39.071652885 Delta=-5.21D-04
NORM(A)= 0.10241097D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.8165779D-02 conv= 1.00D-05.
RLE energy= -0.1460525462
DE(Corr)= -0.14144774 E(CORR)= -39.073891597 Delta=-2.24D-03
NORM(A)= 0.10309455D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.3617881D-02 conv= 1.00D-05.
RLE energy= -0.1459614633
DE(Corr)= -0.14439944 E(CORR)= -39.076843304 Delta=-2.95D-03
NORM(A)= 0.10310152D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2204679D-02 conv= 1.00D-05.
RLE energy= -0.1438956496
DE(Corr)= -0.14439771 E(CORR)= -39.076841567 Delta= 1.74D-06
NORM(A)= 0.10297499D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.3725118D-04 conv= 1.00D-05.
RLE energy= -0.1439171724
DE(Corr)= -0.14390644 E(CORR)= -39.076350297 Delta= 4.91D-04
NORM(A)= 0.10297683D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.4615865D-04 conv= 1.00D-05.
RLE energy= -0.1439116061
DE(Corr)= -0.14391240 E(CORR)= -39.076356258 Delta=-5.96D-06
NORM(A)= 0.10297639D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.1050298D-05 conv= 1.00D-05.
RLE energy= -0.1439109779
DE(Corr)= -0.14391105 E(CORR)= -39.076354908 Delta= 1.35D-06
NORM(A)= 0.10297634D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.3139595D-05 conv= 1.00D-05.
RLE energy= -0.1439109138
DE(Corr)= -0.14391094 E(CORR)= -39.076354799 Delta= 1.10D-07
NORM(A)= 0.10297631D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.8127222D-06 conv= 1.00D-05.
RLE energy= -0.1439109590
DE(Corr)= -0.14391089 E(CORR)= -39.076354754 Delta= 4.49D-08
NORM(A)= 0.10297633D+01
CI/CC converged in 11 iterations to DelEn= 4.49D-08 Conv= 1.00D-07 ErrA1= 7.81D-06 Conv= 1.00D-05
Largest amplitude= 2.20D-02
Time for triples= 4584.18 seconds.
T4(CCSD)= -0.37312489D-02
T5(CCSD)= 0.40444621D-04
CCSD(T)= -0.39080045558D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 22:19:30 2019, MaxMem= 13421772800 cpu: 4846.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1)
(B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1)
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1)
(A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1)
(B2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2)
(A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1)
(B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
(A2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2)
(B2) (B1) (A1) (A1) (B2) (B2) (A1)
The electronic state is 3-B1.
Alpha occ. eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204
Alpha virt. eigenvalues -- 0.03055 0.04510 0.08895 0.09434 0.13724
Alpha virt. eigenvalues -- 0.14021 0.19939 0.22649 0.25845 0.28399
Alpha virt. eigenvalues -- 0.28851 0.33501 0.33510 0.34186 0.37206
Alpha virt. eigenvalues -- 0.39590 0.40929 0.41686 0.43346 0.53899
Alpha virt. eigenvalues -- 0.57878 0.69686 0.73635 0.79577 0.84550
Alpha virt. eigenvalues -- 0.87814 0.88323 0.91653 0.94253 0.95708
Alpha virt. eigenvalues -- 0.97821 0.99158 1.01713 1.02955 1.07117
Alpha virt. eigenvalues -- 1.07332 1.09359 1.09845 1.25248 1.25617
Alpha virt. eigenvalues -- 1.36740 1.38624 1.44122 1.44704 1.53811
Alpha virt. eigenvalues -- 1.54945 1.63019 1.63579 1.92372 1.92458
Alpha virt. eigenvalues -- 2.05259 2.09370 2.25200 2.85979 2.86360
Alpha virt. eigenvalues -- 2.95273 2.96805 3.20488 3.34333 3.40041
Alpha virt. eigenvalues -- 3.42105 3.42786 3.42984 3.51124 3.55876
Alpha virt. eigenvalues -- 3.56818 3.61108 3.76471 3.83211 4.00963
Alpha virt. eigenvalues -- 4.19997 4.22277 4.23760 4.24105 4.62077
Alpha virt. eigenvalues -- 4.64668 4.71153 4.90992 4.92278 5.22328
Alpha virt. eigenvalues -- 5.26502 5.30117 5.66281 5.89002 6.05395
Alpha virt. eigenvalues -- 6.35522 14.79018
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204
1 1 C 1S 0.97900 -0.17327 0.00000 -0.08083 0.00000
2 2S -0.00815 0.43628 0.00000 0.22966 0.00000
3 3S 0.04118 0.09537 0.00000 0.05877 0.00000
4 4S 0.01777 0.36428 0.00000 0.23342 0.00000
5 5S 0.00318 0.02345 0.00000 0.02991 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.32826
7 6PY 0.00000 0.00000 0.24101 0.00000 0.00000
8 6PZ -0.00034 -0.06924 0.00000 0.29745 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.46776
10 7PY 0.00000 0.00000 0.31634 0.00000 0.00000
11 7PZ -0.00184 -0.10114 0.00000 0.42761 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.34494
13 8PY 0.00000 0.00000 0.24235 0.00000 0.00000
14 8PZ -0.00235 -0.06682 0.00000 0.28759 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02634
16 9PY 0.00000 0.00000 0.01094 0.00000 0.00000
17 9PZ -0.00023 -0.00167 0.00000 0.01516 0.00000
18 10D 0 -0.00028 -0.00489 0.00000 0.00803 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00387
20 10D-1 0.00000 0.00000 -0.01576 0.00000 0.00000
21 10D+2 -0.00067 -0.01427 0.00000 0.01166 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00007 -0.01665 0.00000 0.01946 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01068
25 11D-1 0.00000 0.00000 -0.03724 0.00000 0.00000
26 11D+2 -0.00072 -0.03847 0.00000 0.02663 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00048 -0.00438 0.00000 -0.00874 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00043
30 12D-1 0.00000 0.00000 -0.02470 0.00000 0.00000
31 12D+2 -0.00092 -0.00865 0.00000 -0.00151 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00033 0.00285 0.00000 0.00069 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00050
35 13F-1 0.00000 0.00000 -0.00081 0.00000 0.00000
36 13F+2 0.00049 0.00446 0.00000 0.00094 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00177
39 13F-3 0.00000 0.00000 -0.00355 0.00000 0.00000
40 14F 0 -0.00010 0.00603 0.00000 0.00226 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00123
42 14F-1 0.00000 0.00000 0.00090 0.00000 0.00000
43 14F+2 -0.00007 0.00764 0.00000 0.00278 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00473
46 14F-3 0.00000 0.00000 -0.00594 0.00000 0.00000
47 2 H 1S 0.00029 0.11410 0.14838 -0.04938 0.00000
48 2S -0.00214 0.09961 0.18190 -0.07965 0.00000
49 3S -0.00779 -0.03761 -0.06271 -0.05798 0.00000
50 4S -0.00048 -0.00325 -0.00775 -0.00234 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00811
52 5PY 0.00024 -0.01060 -0.01130 0.00471 0.00000
53 5PZ -0.00010 0.00358 0.00624 0.00470 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02735
55 6PY 0.00128 0.00313 0.00317 -0.00107 0.00000
56 6PZ -0.00034 -0.00696 0.00492 0.02188 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00647
58 7PY 0.00183 0.01816 0.03113 -0.01178 0.00000
59 7PZ -0.00111 -0.00995 -0.00801 -0.00578 0.00000
60 8D 0 0.00016 -0.00057 -0.00034 0.00185 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00143
62 8D-1 0.00019 -0.00053 -0.00240 -0.00224 0.00000
63 8D+2 0.00028 -0.00150 -0.00172 0.00109 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00366
65 9D 0 0.00008 0.00050 0.00172 0.00055 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00232
67 9D-1 0.00006 0.00441 -0.00003 -0.00387 0.00000
68 9D+2 0.00027 0.00148 0.00274 -0.00255 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00312
70 3 H 1S 0.00029 0.11410 -0.14838 -0.04938 0.00000
71 2S -0.00214 0.09961 -0.18190 -0.07965 0.00000
72 3S -0.00779 -0.03761 0.06271 -0.05798 0.00000
73 4S -0.00048 -0.00325 0.00775 -0.00234 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00811
75 5PY -0.00024 0.01060 -0.01130 -0.00471 0.00000
76 5PZ -0.00010 0.00358 -0.00624 0.00470 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.02735
78 6PY -0.00128 -0.00313 0.00317 0.00107 0.00000
79 6PZ -0.00034 -0.00696 -0.00492 0.02188 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00647
81 7PY -0.00183 -0.01816 0.03113 0.01178 0.00000
82 7PZ -0.00111 -0.00995 0.00801 -0.00578 0.00000
83 8D 0 0.00016 -0.00057 0.00034 0.00185 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00143
85 8D-1 -0.00019 0.00053 -0.00240 0.00224 0.00000
86 8D+2 0.00028 -0.00150 0.00172 0.00109 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00366
88 9D 0 0.00008 0.00050 -0.00172 0.00055 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00232
90 9D-1 -0.00006 -0.00441 -0.00003 0.00387 0.00000
91 9D+2 0.00027 0.00148 -0.00274 -0.00255 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00312
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.03055 0.04510 0.08895 0.09434 0.13724
1 1 C 1S -0.02328 0.00000 0.01067 0.00000 0.00000
2 2S 0.07306 0.00000 -0.03449 0.00000 0.00000
3 3S 0.00476 0.00000 -0.03063 0.00000 0.00000
4 4S 2.63473 0.00000 0.83227 0.00000 0.00000
5 5S 3.68902 0.00000 0.24176 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.07784 0.00000
7 6PY 0.00000 -0.02548 0.00000 0.00000 0.05519
8 6PZ -0.00831 0.00000 -0.05761 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.05379 0.00000
10 7PY 0.00000 -0.14944 0.00000 0.00000 -0.04406
11 7PZ -0.09358 0.00000 -0.08284 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.02411 0.00000
13 8PY 0.00000 -1.78685 0.00000 0.00000 -3.74923
14 8PZ -0.54256 0.00000 0.25915 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 1.39548 0.00000
16 9PY 0.00000 -2.23512 0.00000 0.00000 -5.20680
17 9PZ -0.32899 0.00000 1.50283 0.00000 0.00000
18 10D 0 -0.00036 0.00000 0.00181 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00011 0.00000
20 10D-1 0.00000 0.00321 0.00000 0.00000 -0.00571
21 10D+2 -0.00169 0.00000 0.00155 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.05651 0.00000 -0.09756 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00564 0.00000
25 11D-1 0.00000 0.06093 0.00000 0.00000 0.13896
26 11D+2 -0.14072 0.00000 -0.15636 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.15259 0.00000 -0.55846 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 -0.17322 0.00000
30 12D-1 0.00000 0.30756 0.00000 0.00000 1.01455
31 12D+2 -0.30765 0.00000 -0.43732 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00311 0.00000 0.00012 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00170 0.00000
35 13F-1 0.00000 0.00187 0.00000 0.00000 0.00239
36 13F+2 0.00520 0.00000 0.00635 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00495 0.00000
39 13F-3 0.00000 0.00316 0.00000 0.00000 -0.00005
40 14F 0 0.03551 0.00000 0.06077 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.01392 0.00000
42 14F-1 0.00000 0.02425 0.00000 0.00000 0.02846
43 14F+2 0.04557 0.00000 0.04215 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.00358 0.00000
46 14F-3 0.00000 0.04554 0.00000 0.00000 0.09720
47 2 H 1S 0.00637 -0.01308 0.01506 0.00000 0.01711
48 2S -0.29852 0.21675 -0.31539 0.00000 0.46517
49 3S -1.90881 2.52319 -0.40553 0.00000 5.76902
50 4S -1.62402 4.80713 0.05861 0.00000 6.03873
51 5PX 0.00000 0.00000 0.00000 -0.00528 0.00000
52 5PY -0.00284 0.00069 0.00479 0.00000 -0.00342
53 5PZ 0.00089 -0.00211 -0.00168 0.00000 -0.00256
54 6PX 0.00000 0.00000 0.00000 0.01990 0.00000
55 6PY 0.09964 -0.05611 0.03347 0.00000 -0.10622
56 6PZ -0.04562 0.05133 -0.04404 0.00000 0.07649
57 7PX 0.00000 0.00000 0.00000 -0.39709 0.00000
58 7PY 0.37051 -0.56519 -0.28808 0.00000 -0.91513
59 7PZ -0.23849 0.28286 -0.72309 0.00000 0.19934
60 8D 0 0.00155 -0.00007 0.00044 0.00000 0.00016
61 8D+1 0.00000 0.00000 0.00000 -0.00095 0.00000
62 8D-1 0.00305 -0.00237 0.00033 0.00000 -0.00313
63 8D+2 0.00260 -0.00330 0.00102 0.00000 -0.00767
64 8D-2 0.00000 0.00000 0.00000 -0.00192 0.00000
65 9D 0 0.00325 0.01028 -0.02982 0.00000 0.01606
66 9D+1 0.00000 0.00000 0.00000 0.00917 0.00000
67 9D-1 0.01689 -0.01909 0.06526 0.00000 0.01991
68 9D+2 0.00640 0.00161 -0.05171 0.00000 0.05778
69 9D-2 0.00000 0.00000 0.00000 0.04208 0.00000
70 3 H 1S 0.00637 0.01308 0.01506 0.00000 -0.01711
71 2S -0.29852 -0.21675 -0.31539 0.00000 -0.46517
72 3S -1.90881 -2.52319 -0.40553 0.00000 -5.76902
73 4S -1.62402 -4.80713 0.05861 0.00000 -6.03873
74 5PX 0.00000 0.00000 0.00000 -0.00528 0.00000
75 5PY 0.00284 0.00069 -0.00479 0.00000 -0.00342
76 5PZ 0.00089 0.00211 -0.00168 0.00000 0.00256
77 6PX 0.00000 0.00000 0.00000 0.01990 0.00000
78 6PY -0.09964 -0.05611 -0.03347 0.00000 -0.10622
79 6PZ -0.04562 -0.05133 -0.04404 0.00000 -0.07649
80 7PX 0.00000 0.00000 0.00000 -0.39709 0.00000
81 7PY -0.37051 -0.56519 0.28808 0.00000 -0.91513
82 7PZ -0.23849 -0.28286 -0.72309 0.00000 -0.19934
83 8D 0 0.00155 0.00007 0.00044 0.00000 -0.00016
84 8D+1 0.00000 0.00000 0.00000 -0.00095 0.00000
85 8D-1 -0.00305 -0.00237 -0.00033 0.00000 -0.00313
86 8D+2 0.00260 0.00330 0.00102 0.00000 0.00767
87 8D-2 0.00000 0.00000 0.00000 0.00192 0.00000
88 9D 0 0.00325 -0.01028 -0.02982 0.00000 -0.01606
89 9D+1 0.00000 0.00000 0.00000 0.00917 0.00000
90 9D-1 -0.01689 -0.01909 -0.06526 0.00000 0.01991
91 9D+2 0.00640 -0.00161 -0.05171 0.00000 -0.05778
92 9D-2 0.00000 0.00000 0.00000 -0.04208 0.00000
11 12 13 14 15
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 0.14021 0.19939 0.22649 0.25845 0.28399
1 1 C 1S 0.05198 0.03854 0.00000 0.00000 0.00554
2 2S -0.13832 -0.05702 0.00000 0.00000 0.01376
3 3S -0.07932 -0.01025 0.00000 0.00000 0.00750
4 4S 7.06513 2.95858 0.00000 0.00000 1.17037
5 5S 9.20732 -1.48025 0.00000 0.00000 -0.54674
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.10382 0.00000 0.00000
8 6PZ 0.03092 0.04524 0.00000 0.00000 0.05882
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.35122 0.00000 0.00000
11 7PZ -0.18412 -0.07560 0.00000 0.00000 0.14913
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -4.26875 0.00000 0.00000
14 8PZ -1.28263 -1.64103 0.00000 0.00000 1.86721
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.54040 0.00000 0.00000
17 9PZ -0.69066 -0.17761 0.00000 0.00000 0.66023
18 10D 0 0.00030 -0.00961 0.00000 0.00000 0.02863
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.02569 0.00000 0.00000
21 10D+2 -0.00271 -0.01440 0.00000 0.00000 -0.01240
22 10D-2 0.00000 0.00000 0.00000 0.03558 0.00000
23 11D 0 -0.17979 0.03451 0.00000 0.00000 -0.19789
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.09160 0.00000 0.00000
26 11D+2 -0.41368 -0.06936 0.00000 0.00000 -0.08508
27 11D-2 0.00000 0.00000 0.00000 -0.32407 0.00000
28 12D 0 -0.60954 0.85691 0.00000 0.00000 -0.06751
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 -0.09456 0.00000 0.00000
31 12D+2 -1.06672 0.75448 0.00000 0.00000 -0.83153
32 12D-2 0.00000 0.00000 0.00000 -0.96837 0.00000
33 13F 0 0.00815 0.00553 0.00000 0.00000 0.00868
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00578 0.00000 0.00000
36 13F+2 0.01425 0.00498 0.00000 0.00000 0.00634
37 13F-2 0.00000 0.00000 0.00000 -0.00249 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.01815 0.00000 0.00000
40 14F 0 0.10450 0.02063 0.00000 0.00000 -0.05203
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.11898 0.00000 0.00000
43 14F+2 0.12830 0.05475 0.00000 0.00000 -0.05655
44 14F-2 0.00000 0.00000 0.00000 0.12146 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.09943 0.00000 0.00000
47 2 H 1S -0.00142 0.05520 -0.03054 0.00000 0.01717
48 2S -0.89517 -0.15009 0.59467 0.00000 -0.08582
49 3S -5.74370 -0.02725 5.96612 0.00000 -0.22043
50 4S -2.18754 0.03260 1.51658 0.00000 0.10404
51 5PX 0.00000 0.00000 0.00000 0.00552 0.00000
52 5PY 0.00320 0.00696 -0.01120 0.00000 0.00678
53 5PZ -0.00007 -0.00381 0.00437 0.00000 -0.00037
54 6PX 0.00000 0.00000 0.00000 0.15370 0.00000
55 6PY 0.31648 0.09388 -0.17885 0.00000 -0.00752
56 6PZ -0.15622 0.05161 0.21960 0.00000 -0.11178
57 7PX 0.00000 0.00000 0.00000 2.07955 0.00000
58 7PY 0.95246 1.81801 -2.48823 0.00000 -0.27679
59 7PZ -0.90814 0.84337 1.99237 0.00000 -1.58459
60 8D 0 0.00607 -0.00205 -0.00074 0.00000 0.00631
61 8D+1 0.00000 0.00000 0.00000 -0.00107 0.00000
62 8D-1 0.01009 0.00040 -0.01171 0.00000 0.00107
63 8D+2 0.01031 -0.00130 -0.00681 0.00000 -0.00349
64 8D-2 0.00000 0.00000 0.00000 -0.00351 0.00000
65 9D 0 -0.00921 0.12013 0.05077 0.00000 -0.15359
66 9D+1 0.00000 0.00000 0.00000 0.10987 0.00000
67 9D-1 0.06019 -0.04299 -0.17472 0.00000 0.14594
68 9D+2 0.00066 0.10710 -0.09615 0.00000 -0.01210
69 9D-2 0.00000 0.00000 0.00000 -0.24846 0.00000
70 3 H 1S -0.00142 0.05520 0.03054 0.00000 0.01717
71 2S -0.89517 -0.15009 -0.59467 0.00000 -0.08582
72 3S -5.74370 -0.02725 -5.96612 0.00000 -0.22043
73 4S -2.18754 0.03260 -1.51658 0.00000 0.10404
74 5PX 0.00000 0.00000 0.00000 -0.00552 0.00000
75 5PY -0.00320 -0.00696 -0.01120 0.00000 -0.00678
76 5PZ -0.00007 -0.00381 -0.00437 0.00000 -0.00037
77 6PX 0.00000 0.00000 0.00000 -0.15370 0.00000
78 6PY -0.31648 -0.09388 -0.17885 0.00000 0.00752
79 6PZ -0.15622 0.05161 -0.21960 0.00000 -0.11178
80 7PX 0.00000 0.00000 0.00000 -2.07955 0.00000
81 7PY -0.95246 -1.81801 -2.48823 0.00000 0.27679
82 7PZ -0.90814 0.84337 -1.99237 0.00000 -1.58459
83 8D 0 0.00607 -0.00205 0.00074 0.00000 0.00631
84 8D+1 0.00000 0.00000 0.00000 0.00107 0.00000
85 8D-1 -0.01009 -0.00040 -0.01171 0.00000 -0.00107
86 8D+2 0.01031 -0.00130 0.00681 0.00000 -0.00349
87 8D-2 0.00000 0.00000 0.00000 -0.00351 0.00000
88 9D 0 -0.00921 0.12013 -0.05077 0.00000 -0.15359
89 9D+1 0.00000 0.00000 0.00000 -0.10987 0.00000
90 9D-1 -0.06019 0.04299 -0.17472 0.00000 -0.14594
91 9D+2 0.00066 0.10710 0.09615 0.00000 -0.01210
92 9D-2 0.00000 0.00000 0.00000 -0.24846 0.00000
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.28851 0.33501 0.33510 0.34186 0.37206
1 1 C 1S 0.00000 0.00000 0.00467 0.00000 0.00000
2 2S 0.00000 0.00000 0.06809 0.00000 0.00000
3 3S 0.00000 0.00000 0.03933 0.00000 0.00000
4 4S 0.00000 0.00000 1.42212 0.00000 0.00000
5 5S 0.00000 0.00000 -1.88701 0.00000 0.00000
6 6PX 0.02807 0.00000 0.00000 0.08230 0.00000
7 6PY 0.00000 0.06409 0.00000 0.00000 -0.06017
8 6PZ 0.00000 0.00000 0.08696 0.00000 0.00000
9 7PX 0.18726 0.00000 0.00000 0.31138 0.00000
10 7PY 0.00000 -0.52847 0.00000 0.00000 -0.57592
11 7PZ 0.00000 0.00000 0.24282 0.00000 0.00000
12 8PX 1.64636 0.00000 0.00000 3.26916 0.00000
13 8PY 0.00000 2.98887 0.00000 0.00000 -10.18788
14 8PZ 0.00000 0.00000 2.80379 0.00000 0.00000
15 9PX 0.45239 0.00000 0.00000 1.04824 0.00000
16 9PY 0.00000 3.15431 0.00000 0.00000 -3.67665
17 9PZ 0.00000 0.00000 1.23470 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00558 0.00000 0.00000
19 10D+1 0.03202 0.00000 0.00000 -0.00943 0.00000
20 10D-1 0.00000 -0.00228 0.00000 0.00000 0.00691
21 10D+2 0.00000 0.00000 0.01988 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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47 2 H 1S 0.00000 0.00596 -0.00833 0.00000 -0.05614
48 2S 0.00000 0.16734 0.07587 0.00000 1.43688
49 3S 0.00000 -1.57174 0.42474 0.00000 15.45302
50 4S 0.00000 -2.55968 0.28059 0.00000 3.36334
51 5PX 0.00047 0.00000 0.00000 0.01094 0.00000
52 5PY 0.00000 -0.00027 0.00954 0.00000 0.00137
53 5PZ 0.00000 0.01447 0.00719 0.00000 0.00602
54 6PX -0.14080 0.00000 0.00000 -0.17255 0.00000
55 6PY 0.00000 -0.48817 -0.07629 0.00000 -0.45969
56 6PZ 0.00000 -0.23304 -0.10648 0.00000 0.00698
57 7PX -1.20153 0.00000 0.00000 -2.56309 0.00000
58 7PY 0.00000 -2.06120 -0.05107 0.00000 -3.53863
59 7PZ 0.00000 -1.42243 -2.40210 0.00000 -0.94372
60 8D 0 0.00000 -0.00958 -0.00545 0.00000 -0.00333
61 8D+1 0.00492 0.00000 0.00000 -0.00529 0.00000
62 8D-1 0.00000 -0.00832 -0.01280 0.00000 -0.00831
63 8D+2 0.00000 -0.01101 -0.00022 0.00000 -0.02227
64 8D-2 0.00325 0.00000 0.00000 -0.01170 0.00000
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66 9D+1 -0.15347 0.00000 0.00000 -0.04907 0.00000
67 9D-1 0.00000 0.06834 0.26495 0.00000 0.19881
68 9D+2 0.00000 -0.36949 -0.05876 0.00000 -0.00406
69 9D-2 0.12924 0.00000 0.00000 0.30526 0.00000
70 3 H 1S 0.00000 -0.00596 -0.00833 0.00000 0.05614
71 2S 0.00000 -0.16734 0.07587 0.00000 -1.43688
72 3S 0.00000 1.57174 0.42474 0.00000 -15.45302
73 4S 0.00000 2.55968 0.28059 0.00000 -3.36334
74 5PX 0.00047 0.00000 0.00000 0.01094 0.00000
75 5PY 0.00000 -0.00027 -0.00954 0.00000 0.00137
76 5PZ 0.00000 -0.01447 0.00719 0.00000 -0.00602
77 6PX -0.14080 0.00000 0.00000 -0.17255 0.00000
78 6PY 0.00000 -0.48817 0.07629 0.00000 -0.45969
79 6PZ 0.00000 0.23304 -0.10648 0.00000 -0.00698
80 7PX -1.20153 0.00000 0.00000 -2.56309 0.00000
81 7PY 0.00000 -2.06120 0.05107 0.00000 -3.53863
82 7PZ 0.00000 1.42243 -2.40210 0.00000 0.94372
83 8D 0 0.00000 0.00958 -0.00545 0.00000 0.00333
84 8D+1 0.00492 0.00000 0.00000 -0.00529 0.00000
85 8D-1 0.00000 -0.00832 0.01280 0.00000 -0.00831
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89 9D+1 -0.15347 0.00000 0.00000 -0.04907 0.00000
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92 9D-2 -0.12924 0.00000 0.00000 -0.30526 0.00000
21 22 23 24 25
(A1)--V (A1)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.39590 0.40929 0.41686 0.43346 0.53899
1 1 C 1S -0.08715 -0.01233 0.00000 0.00000 -0.04049
2 2S 0.28571 0.20291 0.00000 0.00000 0.03068
3 3S -0.03210 0.14007 0.00000 0.00000 -0.14402
4 4S 20.03188 3.52533 0.00000 0.00000 5.28987
5 5S 10.75507 -2.73403 0.00000 0.00000 0.37861
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.11984 0.00000
8 6PZ 0.00033 -0.11459 0.00000 0.00000 0.11298
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -1.25430 0.00000
11 7PZ -0.58978 -0.13589 0.00000 0.00000 -0.17111
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -10.15339 0.00000
14 8PZ -3.16594 -2.02339 0.00000 0.00000 -4.49863
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -1.50294 0.00000
17 9PZ -0.57334 -0.30859 0.00000 0.00000 0.05455
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21 10D+2 -0.00960 0.01951 0.00000 0.00000 0.03406
22 10D-2 0.00000 0.00000 0.01332 0.00000 0.00000
23 11D 0 -0.47117 0.23911 0.00000 0.00000 -0.11823
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.28826 0.00000
26 11D+2 -1.05137 0.40929 0.00000 0.00000 -0.61899
27 11D-2 0.00000 0.00000 0.27565 0.00000 0.00000
28 12D 0 -1.45833 2.64663 0.00000 0.00000 0.36641
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -1.19013 0.00000
31 12D+2 -2.37868 3.22105 0.00000 0.00000 -0.59338
32 12D-2 0.00000 0.00000 4.15248 0.00000 0.00000
33 13F 0 0.02271 0.00336 0.00000 0.00000 0.00577
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00466 0.00000
36 13F+2 0.03895 -0.00429 0.00000 0.00000 0.01799
37 13F-2 0.00000 0.00000 0.01693 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.03534 0.00000
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42 14F-1 0.00000 0.00000 0.00000 0.19771 0.00000
43 14F+2 0.32592 -0.21191 0.00000 0.00000 0.52430
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.12081 0.00000
47 2 H 1S 0.01046 -0.05875 0.00000 0.00569 -0.06943
48 2S -2.34693 0.84529 0.00000 1.01339 -2.68538
49 3S -13.09259 0.29393 0.00000 15.35957 -1.34816
50 4S -1.78328 0.12469 0.00000 2.00639 -0.03028
51 5PX 0.00000 0.00000 0.02268 0.00000 0.00000
52 5PY -0.00571 -0.02318 0.00000 0.00834 0.02575
53 5PZ 0.00703 -0.00653 0.00000 -0.02179 -0.03583
54 6PX 0.00000 0.00000 -0.23553 0.00000 0.00000
55 6PY 0.71971 -0.08360 0.00000 -0.50128 0.30490
56 6PZ -0.37579 0.10081 0.00000 0.40846 0.09770
57 7PX 0.00000 0.00000 -3.92294 0.00000 0.00000
58 7PY 2.34129 3.46054 0.00000 -5.03269 0.54634
59 7PZ -2.08964 1.31633 0.00000 3.74219 1.25865
60 8D 0 0.01124 -0.00998 0.00000 -0.00695 0.00236
61 8D+1 0.00000 0.00000 0.00981 0.00000 0.00000
62 8D-1 0.02089 -0.00672 0.00000 -0.02072 0.01302
63 8D+2 0.02075 -0.01109 0.00000 -0.01888 0.00746
64 8D-2 0.00000 0.00000 -0.00376 0.00000 0.00000
65 9D 0 0.00358 0.13516 0.00000 0.00926 0.23653
66 9D+1 0.00000 0.00000 -0.14097 0.00000 0.00000
67 9D-1 0.17880 -0.00804 0.00000 -0.31879 -0.17553
68 9D+2 0.00839 0.27721 0.00000 -0.20932 -0.06765
69 9D-2 0.00000 0.00000 0.31287 0.00000 0.00000
70 3 H 1S 0.01046 -0.05875 0.00000 -0.00569 -0.06943
71 2S -2.34693 0.84529 0.00000 -1.01339 -2.68538
72 3S -13.09259 0.29393 0.00000 -15.35957 -1.34816
73 4S -1.78328 0.12469 0.00000 -2.00639 -0.03028
74 5PX 0.00000 0.00000 -0.02268 0.00000 0.00000
75 5PY 0.00571 0.02318 0.00000 0.00834 -0.02575
76 5PZ 0.00703 -0.00653 0.00000 0.02179 -0.03583
77 6PX 0.00000 0.00000 0.23553 0.00000 0.00000
78 6PY -0.71971 0.08360 0.00000 -0.50128 -0.30490
79 6PZ -0.37579 0.10081 0.00000 -0.40846 0.09770
80 7PX 0.00000 0.00000 3.92294 0.00000 0.00000
81 7PY -2.34129 -3.46054 0.00000 -5.03269 -0.54634
82 7PZ -2.08964 1.31633 0.00000 -3.74219 1.25865
83 8D 0 0.01124 -0.00998 0.00000 0.00695 0.00236
84 8D+1 0.00000 0.00000 -0.00981 0.00000 0.00000
85 8D-1 -0.02089 0.00672 0.00000 -0.02072 -0.01302
86 8D+2 0.02075 -0.01109 0.00000 0.01888 0.00746
87 8D-2 0.00000 0.00000 -0.00376 0.00000 0.00000
88 9D 0 0.00358 0.13516 0.00000 -0.00926 0.23653
89 9D+1 0.00000 0.00000 0.14097 0.00000 0.00000
90 9D-1 -0.17880 0.00804 0.00000 -0.31879 0.17553
91 9D+2 0.00839 0.27721 0.00000 0.20932 -0.06765
92 9D-2 0.00000 0.00000 0.31287 0.00000 0.00000
26 27 28 29 30
(B1)--V (B2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 0.57878 0.69686 0.73635 0.79577 0.84550
1 1 C 1S 0.00000 0.00000 -0.02375 0.00000 0.00000
2 2S 0.00000 0.00000 0.07823 0.00000 0.00000
3 3S 0.00000 0.00000 0.07181 0.00000 0.00000
4 4S 0.00000 0.00000 -5.24823 0.00000 0.00000
5 5S 0.00000 0.00000 -1.46384 0.00000 0.00000
6 6PX -0.23543 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.05667 0.00000 0.25625 0.00000
8 6PZ 0.00000 0.00000 -0.22667 0.00000 0.00000
9 7PX -0.35564 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.05954 0.00000 0.57869 0.00000
11 7PZ 0.00000 0.00000 -0.26616 0.00000 0.00000
12 8PX 4.58256 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 11.24764 0.00000 -17.44064 0.00000
14 8PZ 0.00000 0.00000 5.88749 0.00000 0.00000
15 9PX -0.07040 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 1.50745 0.00000 -2.92405 0.00000
17 9PZ 0.00000 0.00000 0.67866 0.00000 0.00000
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19 10D+1 0.00635 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.02796 0.00000 -0.01551 0.00000
21 10D+2 0.00000 0.00000 0.01273 0.00000 0.00000
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24 11D+1 -0.25987 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.32355 0.00000 0.10877 0.00000
26 11D+2 0.00000 0.00000 0.39884 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.56872
28 12D 0 0.00000 0.00000 -2.24082 0.00000 0.00000
29 12D+1 -0.59432 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 -2.56440 0.00000 1.71919 0.00000
31 12D+2 0.00000 0.00000 -1.91932 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.34778
33 13F 0 0.00000 0.00000 -0.00495 0.00000 0.00000
34 13F+1 0.00651 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 -0.02000 0.00000 0.01342 0.00000
36 13F+2 0.00000 0.00000 -0.01786 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.01531
38 13F+3 -0.00921 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00662 0.00000 -0.00469 0.00000
40 14F 0 0.00000 0.00000 -0.13633 0.00000 0.00000
41 14F+1 -0.11100 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 -0.33526 0.00000 0.60149 0.00000
43 14F+2 0.00000 0.00000 -0.19282 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.38173
45 14F+3 -0.44958 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 -0.51963 0.00000 0.68752 0.00000
47 2 H 1S 0.00000 -0.04552 -0.07460 -0.05443 0.00000
48 2S 0.00000 -2.09598 -0.01650 1.32942 0.00000
49 3S 0.00000 -10.70943 2.84874 19.09212 0.00000
50 4S 0.00000 -1.33927 0.30682 2.35610 0.00000
51 5PX 0.04568 0.00000 0.00000 0.00000 0.01101
52 5PY 0.00000 0.03675 0.02382 -0.02810 0.00000
53 5PZ 0.00000 0.00714 0.02464 -0.03536 0.00000
54 6PX -0.60121 0.00000 0.00000 0.00000 -0.28771
55 6PY 0.00000 -0.33467 -0.51694 0.02526 0.00000
56 6PZ 0.00000 -0.20933 -0.14999 0.70187 0.00000
57 7PX -1.81137 0.00000 0.00000 0.00000 -1.43398
58 7PY 0.00000 1.56820 -2.41244 -2.94453 0.00000
59 7PZ 0.00000 -0.72507 -2.39314 2.42811 0.00000
60 8D 0 0.00000 -0.00336 -0.00088 0.00120 0.00000
61 8D+1 -0.00043 0.00000 0.00000 0.00000 -0.00504
62 8D-1 0.00000 0.00663 -0.01286 -0.01323 0.00000
63 8D+2 0.00000 -0.00586 -0.01302 -0.01147 0.00000
64 8D-2 0.00690 0.00000 0.00000 0.00000 0.01287
65 9D 0 0.00000 -0.48668 -0.24138 0.61947 0.00000
66 9D+1 -0.35023 0.00000 0.00000 0.00000 -0.37048
67 9D-1 0.00000 0.02835 0.37420 0.04602 0.00000
68 9D+2 0.00000 -0.22500 -0.04330 0.66438 0.00000
69 9D-2 0.36579 0.00000 0.00000 0.00000 1.00816
70 3 H 1S 0.00000 0.04552 -0.07460 0.05443 0.00000
71 2S 0.00000 2.09598 -0.01650 -1.32942 0.00000
72 3S 0.00000 10.70943 2.84874 -19.09212 0.00000
73 4S 0.00000 1.33927 0.30682 -2.35610 0.00000
74 5PX 0.04568 0.00000 0.00000 0.00000 -0.01101
75 5PY 0.00000 0.03675 -0.02382 -0.02810 0.00000
76 5PZ 0.00000 -0.00714 0.02464 0.03536 0.00000
77 6PX -0.60121 0.00000 0.00000 0.00000 0.28771
78 6PY 0.00000 -0.33467 0.51694 0.02526 0.00000
79 6PZ 0.00000 0.20933 -0.14999 -0.70187 0.00000
80 7PX -1.81137 0.00000 0.00000 0.00000 1.43398
81 7PY 0.00000 1.56820 2.41244 -2.94453 0.00000
82 7PZ 0.00000 0.72507 -2.39314 -2.42811 0.00000
83 8D 0 0.00000 0.00336 -0.00088 -0.00120 0.00000
84 8D+1 -0.00043 0.00000 0.00000 0.00000 0.00504
85 8D-1 0.00000 0.00663 0.01286 -0.01323 0.00000
86 8D+2 0.00000 0.00586 -0.01302 0.01147 0.00000
87 8D-2 -0.00690 0.00000 0.00000 0.00000 0.01287
88 9D 0 0.00000 0.48668 -0.24138 -0.61947 0.00000
89 9D+1 -0.35023 0.00000 0.00000 0.00000 0.37048
90 9D-1 0.00000 0.02835 -0.37420 0.04602 0.00000
91 9D+2 0.00000 0.22500 -0.04330 -0.66438 0.00000
92 9D-2 -0.36579 0.00000 0.00000 0.00000 1.00816
31 32 33 34 35
(B1)--V (A1)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.87814 0.88323 0.91653 0.94253 0.95708
1 1 C 1S 0.00000 0.02203 0.00000 0.12365 0.00000
2 2S 0.00000 -0.08769 0.00000 -0.23109 0.00000
3 3S 0.00000 -0.05728 0.00000 -0.26218 0.00000
4 4S 0.00000 4.99711 0.00000 28.35743 0.00000
5 5S 0.00000 0.74664 0.00000 5.97652 0.00000
6 6PX 0.01755 0.00000 0.00000 0.00000 -0.07030
7 6PY 0.00000 0.00000 0.18200 0.00000 0.00000
8 6PZ 0.00000 -0.00977 0.00000 0.04089 0.00000
9 7PX 0.45631 0.00000 0.00000 0.00000 0.80189
10 7PY 0.00000 0.00000 -1.84947 0.00000 0.00000
11 7PZ 0.00000 -0.49324 0.00000 -0.68928 0.00000
12 8PX -0.18106 0.00000 0.00000 0.00000 3.27302
13 8PY 0.00000 0.00000 -12.08752 0.00000 0.00000
14 8PZ 0.00000 0.00245 0.00000 -2.79663 0.00000
15 9PX -0.01172 0.00000 0.00000 0.00000 0.56619
16 9PY 0.00000 0.00000 -0.81788 0.00000 0.00000
17 9PZ 0.00000 0.05912 0.00000 -0.06428 0.00000
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21 10D+2 0.00000 -0.01097 0.00000 -0.00822 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 2.52359 0.00000 0.00000
26 11D+2 0.00000 -0.39617 0.00000 -2.35600 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -1.15668 0.00000 -1.07464 0.00000
29 12D+1 0.93958 0.00000 0.00000 0.00000 -0.73460
30 12D-1 0.00000 0.00000 2.41667 0.00000 0.00000
31 12D+2 0.00000 0.01335 0.00000 -1.65874 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00213 0.00000 0.06126 0.00000
34 13F+1 0.00001 0.00000 0.00000 0.00000 0.01653
35 13F-1 0.00000 0.00000 -0.00134 0.00000 0.00000
36 13F+2 0.00000 -0.00949 0.00000 0.08132 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.01889 0.00000 0.00000 0.00000 0.01489
39 13F-3 0.00000 0.00000 0.08345 0.00000 0.00000
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42 14F-1 0.00000 0.00000 -0.84962 0.00000 0.00000
43 14F+2 0.00000 0.32940 0.00000 0.52231 0.00000
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46 14F-3 0.00000 0.00000 0.03893 0.00000 0.00000
47 2 H 1S 0.00000 0.00971 -0.03445 0.05736 0.00000
48 2S 0.00000 -0.88311 3.60247 -4.65137 0.00000
49 3S 0.00000 -2.14593 16.46964 -13.28857 0.00000
50 4S 0.00000 -0.10364 0.82976 -0.88043 0.00000
51 5PX 0.00252 0.00000 0.00000 0.00000 0.00912
52 5PY 0.00000 0.00482 -0.00217 0.01334 0.00000
53 5PZ 0.00000 0.00846 0.04084 0.00826 0.00000
54 6PX -0.11031 0.00000 0.00000 0.00000 -0.12321
55 6PY 0.00000 0.19058 -1.77636 1.52401 0.00000
56 6PZ 0.00000 -0.21240 -0.13017 -0.89787 0.00000
57 7PX 0.07191 0.00000 0.00000 0.00000 -2.06778
58 7PY 0.00000 0.45317 -5.05505 2.89311 0.00000
59 7PZ 0.00000 -0.67387 -0.18818 -2.75166 0.00000
60 8D 0 0.00000 -0.02923 -0.03410 0.01890 0.00000
61 8D+1 0.03388 0.00000 0.00000 0.00000 -0.01432
62 8D-1 0.00000 -0.00868 -0.04145 0.03669 0.00000
63 8D+2 0.00000 0.02631 -0.05923 0.04044 0.00000
64 8D-2 0.01963 0.00000 0.00000 0.00000 -0.01937
65 9D 0 0.00000 0.70724 -0.76212 -0.25806 0.00000
66 9D+1 -0.88332 0.00000 0.00000 0.00000 -0.04759
67 9D-1 0.00000 0.28533 0.66815 0.95175 0.00000
68 9D+2 0.00000 -0.36319 -0.85408 -0.08563 0.00000
69 9D-2 -0.10324 0.00000 0.00000 0.00000 1.06843
70 3 H 1S 0.00000 0.00971 0.03445 0.05736 0.00000
71 2S 0.00000 -0.88311 -3.60247 -4.65137 0.00000
72 3S 0.00000 -2.14593 -16.46964 -13.28857 0.00000
73 4S 0.00000 -0.10364 -0.82976 -0.88043 0.00000
74 5PX 0.00252 0.00000 0.00000 0.00000 0.00912
75 5PY 0.00000 -0.00482 -0.00217 -0.01334 0.00000
76 5PZ 0.00000 0.00846 -0.04084 0.00826 0.00000
77 6PX -0.11031 0.00000 0.00000 0.00000 -0.12321
78 6PY 0.00000 -0.19058 -1.77636 -1.52401 0.00000
79 6PZ 0.00000 -0.21240 0.13017 -0.89787 0.00000
80 7PX 0.07191 0.00000 0.00000 0.00000 -2.06778
81 7PY 0.00000 -0.45317 -5.05505 -2.89311 0.00000
82 7PZ 0.00000 -0.67387 0.18818 -2.75166 0.00000
83 8D 0 0.00000 -0.02923 0.03410 0.01890 0.00000
84 8D+1 0.03388 0.00000 0.00000 0.00000 -0.01432
85 8D-1 0.00000 0.00868 -0.04145 -0.03669 0.00000
86 8D+2 0.00000 0.02631 0.05923 0.04044 0.00000
87 8D-2 -0.01963 0.00000 0.00000 0.00000 0.01937
88 9D 0 0.00000 0.70724 0.76212 -0.25806 0.00000
89 9D+1 -0.88332 0.00000 0.00000 0.00000 -0.04759
90 9D-1 0.00000 -0.28533 0.66815 -0.95175 0.00000
91 9D+2 0.00000 -0.36319 0.85408 -0.08563 0.00000
92 9D-2 0.10324 0.00000 0.00000 0.00000 -1.06843
36 37 38 39 40
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 0.97821 0.99158 1.01713 1.02955 1.07117
1 1 C 1S 0.07564 0.00000 0.00000 0.00000 -0.04156
2 2S -0.29511 0.00000 0.00000 0.00000 -0.32873
3 3S -0.17391 0.00000 0.00000 0.00000 -0.41089
4 4S 15.16323 0.00000 0.00000 0.00000 7.71283
5 5S 5.26375 0.00000 0.00000 0.00000 2.74376
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.02770 0.00000 0.22209 0.00000
8 6PZ 0.06247 0.00000 0.00000 0.00000 -0.02387
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.02268 0.00000 -2.33572 0.00000
11 7PZ -1.41550 0.00000 0.00000 0.00000 -0.57003
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -1.84836 0.00000 -3.59608 0.00000
14 8PZ -3.57271 0.00000 0.00000 0.00000 -1.50791
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -1.25077 0.00000 -0.32697 0.00000
17 9PZ -0.60838 0.00000 0.00000 0.00000 -0.23447
18 10D 0 -0.03725 0.00000 0.00000 0.00000 0.02195
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.02346 0.00000 0.11189 0.00000
21 10D+2 -0.03715 0.00000 0.00000 0.00000 0.00503
22 10D-2 0.00000 0.00000 -0.00471 0.00000 0.00000
23 11D 0 0.20790 0.00000 0.00000 0.00000 -1.08328
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.26209 0.00000 0.23794 0.00000
26 11D+2 -0.68387 0.00000 0.00000 0.00000 -1.12529
27 11D-2 0.00000 0.00000 -0.04659 0.00000 0.00000
28 12D 0 -0.63611 0.00000 0.00000 0.00000 -0.76025
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 2.27579 0.00000 -1.01042 0.00000
31 12D+2 -1.88252 0.00000 0.00000 0.00000 -1.85381
32 12D-2 0.00000 0.00000 1.74710 0.00000 0.00000
33 13F 0 0.02665 0.00000 0.00000 0.00000 0.07248
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 -0.01405 0.00000 0.02472 0.00000
36 13F+2 0.04190 0.00000 0.00000 0.00000 0.00364
37 13F-2 0.00000 0.00000 0.00120 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 -0.00215 0.00000 0.07440 0.00000
40 14F 0 0.24705 0.00000 0.00000 0.00000 0.17739
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 -0.14089 0.00000 0.44765 0.00000
43 14F+2 0.45147 0.00000 0.00000 0.00000 0.96117
44 14F-2 0.00000 0.00000 0.21070 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 -0.14830 0.00000 0.06392 0.00000
47 2 H 1S 0.05493 0.01011 0.00000 -0.09668 -0.02398
48 2S -2.32201 0.63106 0.00000 1.44361 -3.21593
49 3S -8.39192 2.01283 0.00000 6.75169 -3.66668
50 4S -0.74514 0.96793 0.00000 0.75194 -0.26331
51 5PX 0.00000 0.00000 -0.00505 0.00000 0.00000
52 5PY 0.00093 0.00715 0.00000 0.00273 0.02226
53 5PZ 0.00380 0.01436 0.00000 -0.01249 -0.00446
54 6PX 0.00000 0.00000 0.13542 0.00000 0.00000
55 6PY 0.92974 -0.31169 0.00000 -1.02633 0.86974
56 6PZ -0.43038 -0.25228 0.00000 0.84924 -0.52495
57 7PX 0.00000 0.00000 -1.41174 0.00000 0.00000
58 7PY 1.42117 0.26077 0.00000 -2.80813 -0.85387
59 7PZ -0.23295 -1.25800 0.00000 2.35829 -0.29426
60 8D 0 0.02737 0.02629 0.00000 0.00061 0.01936
61 8D+1 0.00000 0.00000 0.04947 0.00000 0.00000
62 8D-1 0.04091 0.02212 0.00000 -0.04503 0.04591
63 8D+2 0.02809 -0.03757 0.00000 -0.03943 0.04980
64 8D-2 0.00000 0.00000 0.01726 0.00000 0.00000
65 9D 0 0.28130 -0.82638 0.00000 -0.13401 -0.35595
66 9D+1 0.00000 0.00000 -0.96169 0.00000 0.00000
67 9D-1 -0.46201 -0.15684 0.00000 -1.39332 -0.17912
68 9D+2 0.62149 0.52293 0.00000 -0.81601 -0.80480
69 9D-2 0.00000 0.00000 -0.47230 0.00000 0.00000
70 3 H 1S 0.05493 -0.01011 0.00000 0.09668 -0.02398
71 2S -2.32201 -0.63106 0.00000 -1.44361 -3.21593
72 3S -8.39192 -2.01283 0.00000 -6.75169 -3.66668
73 4S -0.74514 -0.96793 0.00000 -0.75194 -0.26331
74 5PX 0.00000 0.00000 0.00505 0.00000 0.00000
75 5PY -0.00093 0.00715 0.00000 0.00273 -0.02226
76 5PZ 0.00380 -0.01436 0.00000 0.01249 -0.00446
77 6PX 0.00000 0.00000 -0.13542 0.00000 0.00000
78 6PY -0.92974 -0.31169 0.00000 -1.02633 -0.86974
79 6PZ -0.43038 0.25228 0.00000 -0.84924 -0.52495
80 7PX 0.00000 0.00000 1.41174 0.00000 0.00000
81 7PY -1.42117 0.26077 0.00000 -2.80813 0.85387
82 7PZ -0.23295 1.25800 0.00000 -2.35829 -0.29426
83 8D 0 0.02737 -0.02629 0.00000 -0.00061 0.01936
84 8D+1 0.00000 0.00000 -0.04947 0.00000 0.00000
85 8D-1 -0.04091 0.02212 0.00000 -0.04503 -0.04591
86 8D+2 0.02809 0.03757 0.00000 0.03943 0.04980
87 8D-2 0.00000 0.00000 0.01726 0.00000 0.00000
88 9D 0 0.28130 0.82638 0.00000 0.13401 -0.35595
89 9D+1 0.00000 0.00000 0.96169 0.00000 0.00000
90 9D-1 0.46201 -0.15684 0.00000 -1.39332 0.17912
91 9D+2 0.62149 -0.52293 0.00000 0.81601 -0.80480
92 9D-2 0.00000 0.00000 -0.47230 0.00000 0.00000
41 42 43 44 45
(B1)--V (A2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 1.07332 1.09359 1.09845 1.25248 1.25617
1 1 C 1S 0.00000 0.00000 -0.01420 0.00000 -0.00717
2 2S 0.00000 0.00000 -0.19048 0.00000 -0.21471
3 3S 0.00000 0.00000 -0.28547 0.00000 -0.21035
4 4S 0.00000 0.00000 7.27119 0.00000 5.54238
5 5S 0.00000 0.00000 2.64845 0.00000 0.89827
6 6PX -0.00457 0.00000 0.00000 -0.06849 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.04643 0.00000 -0.04867
9 7PX 0.44548 0.00000 0.00000 -0.79614 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.17777 0.00000 -0.95875
12 8PX 1.50891 0.00000 0.00000 -0.74622 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.94473 0.00000 -2.13734
15 9PX 0.20724 0.00000 0.00000 -0.02131 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.15464 0.00000 -0.17527
18 10D 0 0.00000 0.00000 0.01875 0.00000 -0.00981
19 10D+1 -0.00278 0.00000 0.00000 0.00956 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.01884 0.00000 -0.05902
22 10D-2 0.00000 0.06389 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.21789 0.00000 -0.79445
24 11D+1 0.63617 0.00000 0.00000 -0.65000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -1.47773 0.00000 -0.09347
27 11D-2 0.00000 -0.55277 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -1.93781 0.00000 0.16095
29 12D+1 -0.61544 0.00000 0.00000 -0.13291 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -1.98438 0.00000 0.19967
32 12D-2 0.00000 -2.27629 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.03377 0.00000 -0.01450
34 13F+1 -0.08882 0.00000 0.00000 -0.08053 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.09247 0.00000 0.13009
37 13F-2 0.00000 -0.01055 0.00000 0.00000 0.00000
38 13F+3 0.03443 0.00000 0.00000 0.05331 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.80701 0.00000 0.62727
41 14F+1 0.66143 0.00000 0.00000 0.81095 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 -0.03370 0.00000 -0.56055
44 14F-2 0.00000 0.67933 0.00000 0.00000 0.00000
45 14F+3 -0.47370 0.00000 0.00000 -0.36749 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 -0.02750 0.00000 -0.00262
48 2S 0.00000 0.00000 -2.57881 0.00000 -1.14165
49 3S 0.00000 0.00000 -3.68246 0.00000 -2.33201
50 4S 0.00000 0.00000 -0.26421 0.00000 -0.11778
51 5PX 0.01839 -0.05114 0.00000 -0.00910 0.00000
52 5PY 0.00000 0.00000 0.02602 0.00000 0.01524
53 5PZ 0.00000 0.00000 0.01260 0.00000 -0.01476
54 6PX -0.28513 0.95436 0.00000 0.12077 0.00000
55 6PY 0.00000 0.00000 0.61300 0.00000 0.57760
56 6PZ 0.00000 0.00000 -0.68140 0.00000 -0.11654
57 7PX -0.86057 2.49866 0.00000 0.41221 0.00000
58 7PY 0.00000 0.00000 -1.10222 0.00000 0.75428
59 7PZ 0.00000 0.00000 -1.71320 0.00000 0.46228
60 8D 0 0.00000 0.00000 0.03095 0.00000 -0.00255
61 8D+1 0.01095 -0.00475 0.00000 -0.02405 0.00000
62 8D-1 0.00000 0.00000 0.02747 0.00000 0.04438
63 8D+2 0.00000 0.00000 0.03267 0.00000 0.05378
64 8D-2 -0.00845 0.00825 0.00000 0.01217 0.00000
65 9D 0 0.00000 0.00000 -0.60118 0.00000 0.74927
66 9D+1 -0.25527 0.36721 0.00000 0.87060 0.00000
67 9D-1 0.00000 0.00000 0.22565 0.00000 -0.40124
68 9D+2 0.00000 0.00000 -0.60921 0.00000 -0.46488
69 9D-2 0.36517 -1.28506 0.00000 -0.44202 0.00000
70 3 H 1S 0.00000 0.00000 -0.02750 0.00000 -0.00262
71 2S 0.00000 0.00000 -2.57881 0.00000 -1.14165
72 3S 0.00000 0.00000 -3.68246 0.00000 -2.33201
73 4S 0.00000 0.00000 -0.26421 0.00000 -0.11778
74 5PX 0.01839 0.05114 0.00000 -0.00910 0.00000
75 5PY 0.00000 0.00000 -0.02602 0.00000 -0.01524
76 5PZ 0.00000 0.00000 0.01260 0.00000 -0.01476
77 6PX -0.28513 -0.95436 0.00000 0.12077 0.00000
78 6PY 0.00000 0.00000 -0.61300 0.00000 -0.57760
79 6PZ 0.00000 0.00000 -0.68140 0.00000 -0.11654
80 7PX -0.86057 -2.49866 0.00000 0.41221 0.00000
81 7PY 0.00000 0.00000 1.10222 0.00000 -0.75428
82 7PZ 0.00000 0.00000 -1.71320 0.00000 0.46228
83 8D 0 0.00000 0.00000 0.03095 0.00000 -0.00255
84 8D+1 0.01095 0.00475 0.00000 -0.02405 0.00000
85 8D-1 0.00000 0.00000 -0.02747 0.00000 -0.04438
86 8D+2 0.00000 0.00000 0.03267 0.00000 0.05378
87 8D-2 0.00845 0.00825 0.00000 -0.01217 0.00000
88 9D 0 0.00000 0.00000 -0.60118 0.00000 0.74927
89 9D+1 -0.25527 -0.36721 0.00000 0.87060 0.00000
90 9D-1 0.00000 0.00000 -0.22565 0.00000 0.40124
91 9D+2 0.00000 0.00000 -0.60921 0.00000 -0.46488
92 9D-2 -0.36517 -1.28506 0.00000 0.44202 0.00000
46 47 48 49 50
(B2)--V (A2)--V (B2)--V (A1)--V (A1)--V
Eigenvalues -- 1.36740 1.38624 1.44122 1.44704 1.53811
1 1 C 1S 0.00000 0.00000 0.00000 -0.00752 -0.02170
2 2S 0.00000 0.00000 0.00000 0.04238 -0.21906
3 3S 0.00000 0.00000 0.00000 -0.15119 -0.52697
4 4S 0.00000 0.00000 0.00000 8.55586 17.36344
5 5S 0.00000 0.00000 0.00000 0.73040 3.00228
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.06064 0.00000 0.10875 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.16163 -0.20349
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.61271 0.00000 -0.19782 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.97949 -1.88091
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 3.29630 0.00000 7.91595 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -2.94351 -6.31438
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.32815 0.00000 1.22185 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.15587 -0.36890
18 10D 0 0.00000 0.00000 0.00000 0.01178 -0.04591
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.00482 0.00000 -0.02568 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.03627 -0.05652
22 10D-2 0.00000 -0.01872 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.71799 -0.13076
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.02266 0.00000 0.21381 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -1.41950 -3.22616
27 11D-2 0.00000 0.29510 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 -0.51361 0.54013
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 -0.18265 0.00000 -1.22445 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 -0.83136 -0.89201
32 12D-2 0.00000 -0.13130 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 -0.07665 0.15650
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.06736 0.00000 -0.08932 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 -0.03942 0.16350
37 13F-2 0.00000 -0.14314 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.12115 0.00000 -0.02002 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 1.78981 -0.27389
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 -1.32084 0.00000 0.57531 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 1.73843 0.62793
44 14F-2 0.00000 1.73865 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 1.20901 0.00000 0.00527 0.00000 0.00000
47 2 H 1S -0.04088 0.00000 -0.02280 0.11127 0.02970
48 2S 0.33038 0.00000 -0.79149 -4.22901 -5.64967
49 3S -2.98336 0.00000 -6.81512 -2.32713 -6.70803
50 4S -0.18715 0.00000 -0.94838 -0.08258 -0.37848
51 5PX 0.00000 -0.01623 0.00000 0.00000 0.00000
52 5PY 0.02771 0.00000 0.02490 0.01413 0.04751
53 5PZ 0.02152 0.00000 0.01588 -0.04657 -0.05288
54 6PX 0.00000 0.30103 0.00000 0.00000 0.00000
55 6PY -0.54471 0.00000 -0.59731 0.39739 1.63550
56 6PZ -0.55042 0.00000 -0.42687 0.59332 -0.04604
57 7PX 0.00000 -0.18684 0.00000 0.00000 0.00000
58 7PY 0.25042 0.00000 0.37585 0.38186 1.40114
59 7PZ -0.39323 0.00000 -1.02256 -0.00282 0.84633
60 8D 0 -0.01541 0.00000 0.00508 -0.01213 0.04755
61 8D+1 0.00000 0.01106 0.00000 0.00000 0.00000
62 8D-1 0.01563 0.00000 -0.01157 -0.01701 0.08196
63 8D+2 0.01190 0.00000 0.01761 -0.02810 0.07720
64 8D-2 0.00000 -0.01249 0.00000 0.00000 0.00000
65 9D 0 0.47580 0.00000 -0.90654 0.64141 -0.38364
66 9D+1 0.00000 -0.97262 0.00000 0.00000 0.00000
67 9D-1 0.02667 0.00000 0.57695 0.25523 -1.07688
68 9D+2 -1.02820 0.00000 -1.02009 -0.20488 -0.04522
69 9D-2 0.00000 0.28102 0.00000 0.00000 0.00000
70 3 H 1S 0.04088 0.00000 0.02280 0.11127 0.02970
71 2S -0.33038 0.00000 0.79149 -4.22901 -5.64967
72 3S 2.98336 0.00000 6.81512 -2.32713 -6.70803
73 4S 0.18715 0.00000 0.94838 -0.08258 -0.37848
74 5PX 0.00000 0.01623 0.00000 0.00000 0.00000
75 5PY 0.02771 0.00000 0.02490 -0.01413 -0.04751
76 5PZ -0.02152 0.00000 -0.01588 -0.04657 -0.05288
77 6PX 0.00000 -0.30103 0.00000 0.00000 0.00000
78 6PY -0.54471 0.00000 -0.59731 -0.39739 -1.63550
79 6PZ 0.55042 0.00000 0.42687 0.59332 -0.04604
80 7PX 0.00000 0.18684 0.00000 0.00000 0.00000
81 7PY 0.25042 0.00000 0.37585 -0.38186 -1.40114
82 7PZ 0.39323 0.00000 1.02256 -0.00282 0.84633
83 8D 0 0.01541 0.00000 -0.00508 -0.01213 0.04755
84 8D+1 0.00000 -0.01106 0.00000 0.00000 0.00000
85 8D-1 0.01563 0.00000 -0.01157 0.01701 -0.08196
86 8D+2 -0.01190 0.00000 -0.01761 -0.02810 0.07720
87 8D-2 0.00000 -0.01249 0.00000 0.00000 0.00000
88 9D 0 -0.47580 0.00000 0.90654 0.64141 -0.38364
89 9D+1 0.00000 0.97262 0.00000 0.00000 0.00000
90 9D-1 0.02667 0.00000 0.57695 -0.25523 1.07688
91 9D+2 1.02820 0.00000 1.02009 -0.20488 -0.04522
92 9D-2 0.00000 0.28102 0.00000 0.00000 0.00000
51 52 53 54 55
(B1)--V (B2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.54945 1.63019 1.63579 1.92372 1.92458
1 1 C 1S 0.00000 0.00000 0.00000 -0.01514 0.00000
2 2S 0.00000 0.00000 0.00000 -0.36227 0.00000
3 3S 0.00000 0.00000 0.00000 -0.57283 0.00000
4 4S 0.00000 0.00000 0.00000 12.24288 0.00000
5 5S 0.00000 0.00000 0.00000 1.47260 0.00000
6 6PX 0.00578 0.00000 0.39680 0.00000 0.00000
7 6PY 0.00000 0.17361 0.00000 0.00000 -0.28051
8 6PZ 0.00000 0.00000 0.00000 0.23677 0.00000
9 7PX 0.40654 0.00000 1.44064 0.00000 0.00000
10 7PY 0.00000 2.72524 0.00000 0.00000 -6.26028
11 7PZ 0.00000 0.00000 0.00000 0.17290 0.00000
12 8PX 0.72832 0.00000 4.26784 0.00000 0.00000
13 8PY 0.00000 23.03933 0.00000 0.00000 -3.37870
14 8PZ 0.00000 0.00000 0.00000 1.34700 0.00000
15 9PX 0.18721 0.00000 0.03292 0.00000 0.00000
16 9PY 0.00000 1.87266 0.00000 0.00000 -0.37642
17 9PZ 0.00000 0.00000 0.00000 0.28152 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00545 0.00000
19 10D+1 0.01766 0.00000 0.03527 0.00000 0.00000
20 10D-1 0.00000 -0.02351 0.00000 0.00000 0.02428
21 10D+2 0.00000 0.00000 0.00000 -0.08725 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.26137 0.00000
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45 14F+3 1.75801 0.00000 -1.61677 0.00000 0.00000
46 14F-3 0.00000 -2.27641 0.00000 0.00000 0.13849
47 2 H 1S 0.00000 0.05801 0.00000 0.23365 0.16514
48 2S 0.00000 -7.30923 0.00000 -5.70768 4.11627
49 3S 0.00000 -22.67799 0.00000 -3.78793 6.47897
50 4S 0.00000 -1.56868 0.00000 -0.09764 0.55139
51 5PX -0.02298 0.00000 0.10918 0.00000 0.00000
52 5PY 0.00000 0.03610 0.00000 0.13715 0.05800
53 5PZ 0.00000 0.01964 0.00000 0.03490 -0.06454
54 6PX 0.53881 0.00000 -2.39855 0.00000 0.00000
55 6PY 0.00000 0.77271 0.00000 -0.04483 -3.33480
56 6PZ 0.00000 -1.38032 0.00000 -2.21905 2.13400
57 7PX -0.66330 0.00000 -1.58207 0.00000 0.00000
58 7PY 0.00000 4.51986 0.00000 -0.92273 -2.37126
59 7PZ 0.00000 -1.50786 0.00000 -2.09944 1.77494
60 8D 0 0.00000 -0.00012 0.00000 0.03129 -0.02582
61 8D+1 -0.00382 0.00000 -0.01988 0.00000 0.00000
62 8D-1 0.00000 0.05052 0.00000 0.06057 -0.08465
63 8D+2 0.00000 0.04175 0.00000 0.06647 -0.09026
64 8D-2 -0.02281 0.00000 0.02493 0.00000 0.00000
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66 9D+1 0.82155 0.00000 -0.47876 0.00000 0.00000
67 9D-1 0.00000 -0.49010 0.00000 0.47209 -1.09389
68 9D+2 0.00000 0.03439 0.00000 -1.00042 -0.94846
69 9D-2 1.10539 0.00000 0.86775 0.00000 0.00000
70 3 H 1S 0.00000 -0.05801 0.00000 0.23365 -0.16514
71 2S 0.00000 7.30923 0.00000 -5.70768 -4.11627
72 3S 0.00000 22.67799 0.00000 -3.78793 -6.47897
73 4S 0.00000 1.56868 0.00000 -0.09764 -0.55139
74 5PX -0.02298 0.00000 0.10918 0.00000 0.00000
75 5PY 0.00000 0.03610 0.00000 -0.13715 0.05800
76 5PZ 0.00000 -0.01964 0.00000 0.03490 0.06454
77 6PX 0.53881 0.00000 -2.39855 0.00000 0.00000
78 6PY 0.00000 0.77271 0.00000 0.04483 -3.33480
79 6PZ 0.00000 1.38032 0.00000 -2.21905 -2.13400
80 7PX -0.66330 0.00000 -1.58207 0.00000 0.00000
81 7PY 0.00000 4.51986 0.00000 0.92273 -2.37126
82 7PZ 0.00000 1.50786 0.00000 -2.09944 -1.77494
83 8D 0 0.00000 0.00012 0.00000 0.03129 0.02582
84 8D+1 -0.00382 0.00000 -0.01988 0.00000 0.00000
85 8D-1 0.00000 0.05052 0.00000 -0.06057 -0.08465
86 8D+2 0.00000 -0.04175 0.00000 0.06647 0.09026
87 8D-2 0.02281 0.00000 -0.02493 0.00000 0.00000
88 9D 0 0.00000 0.05204 0.00000 -0.91697 0.13122
89 9D+1 0.82155 0.00000 -0.47876 0.00000 0.00000
90 9D-1 0.00000 -0.49010 0.00000 -0.47209 -1.09389
91 9D+2 0.00000 -0.03439 0.00000 -1.00042 0.94846
92 9D-2 -1.10539 0.00000 -0.86775 0.00000 0.00000
56 57 58 59 60
(A2)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 2.05259 2.09370 2.25200 2.85979 2.86360
1 1 C 1S 0.00000 0.00000 -0.11012 0.00000 0.00000
2 2S 0.00000 0.00000 1.79871 0.00000 0.00000
3 3S 0.00000 0.00000 1.13858 0.00000 0.00000
4 4S 0.00000 0.00000 19.98267 0.00000 0.00000
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7 6PY 0.00000 -0.09550 0.00000 0.10005 0.00000
8 6PZ 0.00000 0.00000 -0.13322 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 2.81273
10 7PY 0.00000 -4.26166 0.00000 -5.24041 0.00000
11 7PZ 0.00000 0.00000 -0.83992 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 1.52773
13 8PY 0.00000 -1.00944 0.00000 -6.42726 0.00000
14 8PZ 0.00000 0.00000 -1.71436 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.23557
16 9PY 0.00000 0.02114 0.00000 -0.27939 0.00000
17 9PZ 0.00000 0.00000 -0.12097 0.00000 0.00000
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22 10D-2 -0.05643 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 5.64408 0.00000 1.20025 0.00000
26 11D+2 0.00000 0.00000 -3.13698 0.00000 0.00000
27 11D-2 4.09334 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.65653 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.14439
30 12D-1 0.00000 1.28889 0.00000 0.84663 0.00000
31 12D+2 0.00000 0.00000 -0.80226 0.00000 0.00000
32 12D-2 1.25268 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 0.02774 0.00000 0.13156 0.00000
36 13F+2 0.00000 0.00000 -0.10051 0.00000 0.00000
37 13F-2 -0.00061 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.28296
39 13F-3 0.00000 0.15656 0.00000 0.72328 0.00000
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42 14F-1 0.00000 -2.75100 0.00000 0.11589 0.00000
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44 14F-2 -1.42680 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 -1.12768
46 14F-3 0.00000 -1.15177 0.00000 -0.38250 0.00000
47 2 H 1S 0.00000 -0.05795 -0.26848 -0.96650 0.00000
48 2S 0.00000 5.05822 -5.01731 5.81456 0.00000
49 3S 0.00000 3.02674 -8.61709 7.09558 0.00000
50 4S 0.00000 0.01134 -0.49170 0.41031 0.00000
51 5PX 0.09282 0.00000 0.00000 0.00000 -0.09938
52 5PY 0.00000 0.03870 -0.11644 -0.17126 0.00000
53 5PZ 0.00000 0.09157 0.06922 0.06048 0.00000
54 6PX -3.25676 0.00000 0.00000 0.00000 -1.38678
55 6PY 0.00000 -4.42921 1.89358 -2.41978 0.00000
56 6PZ 0.00000 -2.69910 -1.91370 1.32025 0.00000
57 7PX -1.77246 0.00000 0.00000 0.00000 -0.86534
58 7PY 0.00000 -1.48865 2.04365 -2.02818 0.00000
59 7PZ 0.00000 -1.23416 -1.65852 0.75707 0.00000
60 8D 0 0.00000 -0.06663 -0.04242 -0.03097 0.00000
61 8D+1 -0.00882 0.00000 0.00000 0.00000 0.00113
62 8D-1 0.00000 -0.01001 -0.02939 -0.12661 0.00000
63 8D+2 0.00000 -0.13302 -0.06099 -0.04841 0.00000
64 8D-2 0.05330 0.00000 0.00000 0.00000 -0.01768
65 9D 0 0.00000 -1.10241 -0.07176 -0.19192 0.00000
66 9D+1 -0.46928 0.00000 0.00000 0.00000 -0.50288
67 9D-1 0.00000 0.56118 0.95008 -0.59504 0.00000
68 9D+2 0.00000 -0.67326 0.17320 -0.23398 0.00000
69 9D-2 1.52878 0.00000 0.00000 0.00000 0.59369
70 3 H 1S 0.00000 0.05795 -0.26848 0.96650 0.00000
71 2S 0.00000 -5.05822 -5.01731 -5.81456 0.00000
72 3S 0.00000 -3.02674 -8.61709 -7.09558 0.00000
73 4S 0.00000 -0.01134 -0.49170 -0.41031 0.00000
74 5PX -0.09282 0.00000 0.00000 0.00000 -0.09938
75 5PY 0.00000 0.03870 0.11644 -0.17126 0.00000
76 5PZ 0.00000 -0.09157 0.06922 -0.06048 0.00000
77 6PX 3.25676 0.00000 0.00000 0.00000 -1.38678
78 6PY 0.00000 -4.42921 -1.89358 -2.41978 0.00000
79 6PZ 0.00000 2.69910 -1.91370 -1.32025 0.00000
80 7PX 1.77246 0.00000 0.00000 0.00000 -0.86534
81 7PY 0.00000 -1.48865 -2.04365 -2.02818 0.00000
82 7PZ 0.00000 1.23416 -1.65852 -0.75707 0.00000
83 8D 0 0.00000 0.06663 -0.04242 0.03097 0.00000
84 8D+1 0.00882 0.00000 0.00000 0.00000 0.00113
85 8D-1 0.00000 -0.01001 0.02939 -0.12661 0.00000
86 8D+2 0.00000 0.13302 -0.06099 0.04841 0.00000
87 8D-2 0.05330 0.00000 0.00000 0.00000 0.01768
88 9D 0 0.00000 1.10241 -0.07176 0.19192 0.00000
89 9D+1 0.46928 0.00000 0.00000 0.00000 -0.50288
90 9D-1 0.00000 0.56118 -0.95008 -0.59504 0.00000
91 9D+2 0.00000 0.67326 0.17320 0.23398 0.00000
92 9D-2 1.52878 0.00000 0.00000 0.00000 -0.59369
61 62 63 64 65
(A1)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 2.95273 2.96805 3.20488 3.34333 3.40041
1 1 C 1S -0.07608 -0.06228 0.00000 0.00000 0.00238
2 2S 1.16535 -0.08078 0.00000 0.00000 0.08143
3 3S 0.84327 0.00929 0.00000 0.00000 -0.02267
4 4S 10.55829 9.14373 0.00000 0.00000 -0.19146
5 5S 1.31556 2.33202 0.00000 0.00000 -0.16360
6 6PX 0.00000 0.00000 0.00000 0.22377 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.59221 1.15197 0.00000 0.00000 0.03958
9 7PX 0.00000 0.00000 0.00000 -0.57834 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -2.65864 -2.99179 0.00000 0.00000 -0.29144
12 8PX 0.00000 0.00000 0.00000 -0.61906 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -2.15551 -1.94137 0.00000 0.00000 0.03702
15 9PX 0.00000 0.00000 0.00000 -0.01491 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.08767 -0.23501 0.00000 0.00000 0.01538
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19 10D+1 0.00000 0.00000 0.00000 0.97079 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.07113 -0.24424 0.00000 0.00000 0.47149
22 10D-2 0.00000 0.00000 -0.86841 0.00000 0.00000
23 11D 0 0.19994 0.11429 0.00000 0.00000 0.89720
24 11D+1 0.00000 0.00000 0.00000 -0.59785 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.75871 -0.94167 0.00000 0.00000 -0.38570
27 11D-2 0.00000 0.00000 1.09084 0.00000 0.00000
28 12D 0 0.05039 -0.68178 0.00000 0.00000 -0.12284
29 12D+1 0.00000 0.00000 0.00000 0.25743 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.38081 -1.21691 0.00000 0.00000 0.10837
32 12D-2 0.00000 0.00000 -0.42130 0.00000 0.00000
33 13F 0 0.34312 -0.10744 0.00000 0.00000 0.53596
34 13F+1 0.00000 0.00000 0.00000 0.17116 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.52196 -0.31753 0.00000 0.00000 -0.11231
37 13F-2 0.00000 0.00000 0.28098 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.33436 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00000 0.00000 0.00000 0.01090 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 -0.15069 1.04808 0.00000 0.00000 -0.02737
44 14F-2 0.00000 0.00000 -0.42577 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.01762 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.68153 -0.23062 0.00000 0.00000 0.07491
48 2S -3.50543 -2.94851 0.00000 0.00000 -0.10488
49 3S -4.12211 -4.01220 0.00000 0.00000 0.18880
50 4S -0.20888 -0.28937 0.00000 0.00000 0.02501
51 5PX 0.00000 0.00000 -0.29083 -0.21738 0.00000
52 5PY 0.14795 -0.07168 0.00000 0.00000 0.16076
53 5PZ -0.09543 0.14678 0.00000 0.00000 0.07968
54 6PX 0.00000 0.00000 -0.22782 0.40285 0.00000
55 6PY 1.69051 1.01724 0.00000 0.00000 0.05555
56 6PZ -0.01212 0.35786 0.00000 0.00000 0.06441
57 7PX 0.00000 0.00000 0.20039 0.26693 0.00000
58 7PY 1.33904 0.23499 0.00000 0.00000 -0.02386
59 7PZ -0.23730 -0.18337 0.00000 0.00000 0.02750
60 8D 0 0.00335 0.05850 0.00000 0.00000 -0.11693
61 8D+1 0.00000 0.00000 -0.06667 -0.04501 0.00000
62 8D-1 0.04391 0.05622 0.00000 0.00000 -0.16539
63 8D+2 0.00656 0.08862 0.00000 0.00000 0.17914
64 8D-2 0.00000 0.00000 0.25305 0.16706 0.00000
65 9D 0 0.24996 0.35036 0.00000 0.00000 -0.13688
66 9D+1 0.00000 0.00000 0.09837 0.22557 0.00000
67 9D-1 -0.24708 -0.30401 0.00000 0.00000 -0.13866
68 9D+2 0.45377 -0.04931 0.00000 0.00000 0.06540
69 9D-2 0.00000 0.00000 -0.06734 -0.25686 0.00000
70 3 H 1S 0.68153 -0.23062 0.00000 0.00000 0.07491
71 2S -3.50543 -2.94851 0.00000 0.00000 -0.10488
72 3S -4.12211 -4.01220 0.00000 0.00000 0.18880
73 4S -0.20888 -0.28937 0.00000 0.00000 0.02501
74 5PX 0.00000 0.00000 0.29083 -0.21738 0.00000
75 5PY -0.14795 0.07168 0.00000 0.00000 -0.16076
76 5PZ -0.09543 0.14678 0.00000 0.00000 0.07968
77 6PX 0.00000 0.00000 0.22782 0.40285 0.00000
78 6PY -1.69051 -1.01724 0.00000 0.00000 -0.05555
79 6PZ -0.01212 0.35786 0.00000 0.00000 0.06441
80 7PX 0.00000 0.00000 -0.20039 0.26693 0.00000
81 7PY -1.33904 -0.23499 0.00000 0.00000 0.02386
82 7PZ -0.23730 -0.18337 0.00000 0.00000 0.02750
83 8D 0 0.00335 0.05850 0.00000 0.00000 -0.11693
84 8D+1 0.00000 0.00000 0.06667 -0.04501 0.00000
85 8D-1 -0.04391 -0.05622 0.00000 0.00000 0.16539
86 8D+2 0.00656 0.08862 0.00000 0.00000 0.17914
87 8D-2 0.00000 0.00000 0.25305 -0.16706 0.00000
88 9D 0 0.24996 0.35036 0.00000 0.00000 -0.13688
89 9D+1 0.00000 0.00000 -0.09837 0.22557 0.00000
90 9D-1 0.24708 0.30401 0.00000 0.00000 0.13866
91 9D+2 0.45377 -0.04931 0.00000 0.00000 0.06540
92 9D-2 0.00000 0.00000 -0.06734 0.25686 0.00000
66 67 68 69 70
(B2)--V (B1)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 3.42105 3.42786 3.42984 3.51124 3.55876
1 1 C 1S 0.00000 0.00000 0.00489 0.00000 0.00000
2 2S 0.00000 0.00000 -0.12536 0.00000 0.00000
3 3S 0.00000 0.00000 -0.17867 0.00000 0.00000
4 4S 0.00000 0.00000 1.30696 0.00000 0.00000
5 5S 0.00000 0.00000 -0.13434 0.00000 0.00000
6 6PX 0.00000 0.02570 0.00000 0.00000 -0.45754
7 6PY -0.25108 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.05853 0.00000 0.00000
9 7PX 0.00000 -0.16363 0.00000 0.00000 1.55640
10 7PY 1.34592 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.27041 0.00000 0.00000
12 8PX 0.00000 0.04357 0.00000 0.00000 1.00450
13 8PY 7.75647 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.60783 0.00000 0.00000
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16 9PY 0.60361 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.05262 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 -0.45750 0.00000
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25 11D-1 -1.67485 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.50279 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 1.43683 0.00000
28 12D 0 0.00000 0.00000 0.35169 0.00000 0.00000
29 12D+1 0.00000 -0.01884 0.00000 0.00000 0.02932
30 12D-1 -0.85273 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.18482 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 -0.60690 0.00000
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34 13F+1 0.00000 1.01763 0.00000 0.00000 0.37008
35 13F-1 -0.43010 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.95792 0.00000
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39 13F-3 -0.36976 0.00000 0.00000 0.00000 0.00000
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46 14F-3 -0.31718 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.26447 0.00000 -0.16466 0.00000 0.00000
48 2S -2.25465 0.00000 -0.40959 0.00000 0.00000
49 3S -7.16251 0.00000 -0.23514 0.00000 0.00000
50 4S -0.43950 0.00000 0.01857 0.00000 0.00000
51 5PX 0.00000 -0.01541 0.00000 -0.00520 0.17165
52 5PY 0.24656 0.00000 -0.01979 0.00000 0.00000
53 5PZ 0.18849 0.00000 -0.09597 0.00000 0.00000
54 6PX 0.00000 -0.01721 0.00000 -0.77837 -0.94587
55 6PY 0.03053 0.00000 -0.10032 0.00000 0.00000
56 6PZ -0.27044 0.00000 -0.18481 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.29339 -0.40557
58 7PY 1.16842 0.00000 0.22510 0.00000 0.00000
59 7PZ -0.62842 0.00000 0.21721 0.00000 0.00000
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61 8D+1 0.00000 -0.25899 0.00000 -0.39388 0.15704
62 8D-1 0.03722 0.00000 0.05221 0.00000 0.00000
63 8D+2 0.15777 0.00000 0.07928 0.00000 0.00000
64 8D-2 0.00000 -0.17167 0.00000 -0.03511 0.10183
65 9D 0 -0.35639 0.00000 -0.01333 0.00000 0.00000
66 9D+1 0.00000 -0.11470 0.00000 -0.06221 -0.20188
67 9D-1 -0.11214 0.00000 -0.00286 0.00000 0.00000
68 9D+2 -0.45535 0.00000 -0.17565 0.00000 0.00000
69 9D-2 0.00000 -0.14386 0.00000 0.42274 0.57214
70 3 H 1S 0.26447 0.00000 -0.16466 0.00000 0.00000
71 2S 2.25465 0.00000 -0.40959 0.00000 0.00000
72 3S 7.16251 0.00000 -0.23514 0.00000 0.00000
73 4S 0.43950 0.00000 0.01857 0.00000 0.00000
74 5PX 0.00000 -0.01541 0.00000 0.00520 0.17165
75 5PY 0.24656 0.00000 0.01979 0.00000 0.00000
76 5PZ -0.18849 0.00000 -0.09597 0.00000 0.00000
77 6PX 0.00000 -0.01721 0.00000 0.77837 -0.94587
78 6PY 0.03053 0.00000 0.10032 0.00000 0.00000
79 6PZ 0.27044 0.00000 -0.18481 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 -0.29339 -0.40557
81 7PY 1.16842 0.00000 -0.22510 0.00000 0.00000
82 7PZ 0.62842 0.00000 0.21721 0.00000 0.00000
83 8D 0 -0.23481 0.00000 -0.18247 0.00000 0.00000
84 8D+1 0.00000 -0.25899 0.00000 0.39388 0.15704
85 8D-1 0.03722 0.00000 -0.05221 0.00000 0.00000
86 8D+2 -0.15777 0.00000 0.07928 0.00000 0.00000
87 8D-2 0.00000 0.17167 0.00000 -0.03511 -0.10183
88 9D 0 0.35639 0.00000 -0.01333 0.00000 0.00000
89 9D+1 0.00000 -0.11470 0.00000 0.06221 -0.20188
90 9D-1 -0.11214 0.00000 0.00286 0.00000 0.00000
91 9D+2 0.45535 0.00000 -0.17565 0.00000 0.00000
92 9D-2 0.00000 0.14386 0.00000 0.42274 -0.57214
71 72 73 74 75
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
Eigenvalues -- 3.56818 3.61108 3.76471 3.83211 4.00963
1 1 C 1S 0.00000 0.00860 0.00000 -0.03017 0.00000
2 2S 0.00000 -0.19244 0.00000 0.37970 0.00000
3 3S 0.00000 -0.68584 0.00000 0.55858 0.00000
4 4S 0.00000 12.02498 0.00000 -1.19699 0.00000
5 5S 0.00000 1.47609 0.00000 0.28633 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.43034 0.00000 1.28018 0.00000 -0.84086
8 6PZ 0.00000 0.39199 0.00000 -0.04962 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 2.81081 0.00000 -10.16839 0.00000 7.81081
11 7PZ 0.00000 -1.50100 0.00000 -0.33523 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 5.99468 0.00000 -11.63136 0.00000 1.14897
14 8PZ 0.00000 -3.04190 0.00000 -0.33996 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.79294 0.00000 -0.59887 0.00000 0.00271
17 9PZ 0.00000 -0.05791 0.00000 -0.17528 0.00000
18 10D 0 0.00000 0.24115 0.00000 -0.24541 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.20337 0.00000 -0.30770 0.00000 -0.82881
21 10D+2 0.00000 0.80815 0.00000 -0.47189 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -1.44173 0.00000 0.85091 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.04707 0.00000 5.39087 0.00000 -0.58146
26 11D+2 0.00000 -3.34672 0.00000 1.11041 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.27340 0.00000 0.47004 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 -1.11107 0.00000 1.51013 0.00000 0.77331
31 12D+2 0.00000 -0.69549 0.00000 0.70995 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.16400 0.00000 0.26829 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 -0.68545 0.00000 -0.56200 0.00000 -0.34792
36 13F+2 0.00000 0.38580 0.00000 0.75561 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.51906 0.00000 -0.06623 0.00000 -0.45950
40 14F 0 0.00000 0.94887 0.00000 -0.48757 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 -0.10136 0.00000 -0.15748 0.00000 -0.27897
43 14F+2 0.00000 0.89457 0.00000 -0.70281 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.92150 0.00000 0.93472 0.00000 -0.10857
47 2 H 1S 0.41458 -0.42298 -0.26115 -0.40586 -0.15360
48 2S -3.30805 -4.62547 10.64035 1.76448 -4.86273
49 3S -5.68169 -3.91491 12.06685 -0.40060 -2.78883
50 4S -0.71544 -0.16628 0.60285 -0.06851 -0.15675
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.01392 0.16959 -0.07654 -0.37195 -0.33394
53 5PZ 0.03862 -0.29406 0.13844 0.07525 0.29966
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.68891 0.46033 -4.54486 0.68819 3.31891
56 6PZ -1.20537 -0.17797 0.62302 0.20896 -2.23529
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.93738 0.53028 -3.08948 0.56146 1.26126
59 7PZ -0.48389 -0.03952 0.65718 0.37433 -1.06373
60 8D 0 -0.23442 -0.11367 -0.08242 -0.10914 0.19897
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.17742 0.19667 -0.16572 0.10560 0.33454
63 8D+2 0.22895 0.18219 -0.18049 0.36758 0.05798
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.19885 0.02132 -0.52651 0.23709 -0.02506
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.43761 -0.26132 0.12845 -0.17532 0.80876
68 9D+2 -0.03912 -0.55483 -0.65764 0.19193 0.73197
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.41458 -0.42298 0.26115 -0.40586 0.15360
71 2S 3.30805 -4.62547 -10.64035 1.76448 4.86273
72 3S 5.68169 -3.91491 -12.06685 -0.40060 2.78883
73 4S 0.71544 -0.16628 -0.60285 -0.06851 0.15675
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.01392 -0.16959 -0.07654 0.37195 -0.33394
76 5PZ -0.03862 -0.29406 -0.13844 0.07525 -0.29966
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.68891 -0.46033 -4.54486 -0.68819 3.31891
79 6PZ 1.20537 -0.17797 -0.62302 0.20896 2.23529
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.93738 -0.53028 -3.08948 -0.56146 1.26126
82 7PZ 0.48389 -0.03952 -0.65718 0.37433 1.06373
83 8D 0 0.23442 -0.11367 0.08242 -0.10914 -0.19897
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.17742 -0.19667 -0.16572 -0.10560 0.33454
86 8D+2 -0.22895 0.18219 0.18049 0.36758 -0.05798
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.19885 0.02132 0.52651 0.23709 0.02506
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.43761 0.26132 0.12845 0.17532 0.80876
91 9D+2 0.03912 -0.55483 0.65764 0.19193 -0.73197
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 4.19997 4.22277 4.23760 4.24105 4.62077
1 1 C 1S 0.00000 -0.01303 0.00000 0.00000 -0.08382
2 2S 0.00000 0.31012 0.00000 0.00000 0.26631
3 3S 0.00000 0.20774 0.00000 0.00000 0.35235
4 4S 0.00000 4.42825 0.00000 0.00000 4.14197
5 5S 0.00000 1.13978 0.00000 0.00000 0.90785
6 6PX 0.00000 0.00000 0.00000 -0.13117 0.00000
7 6PY 0.00000 0.00000 0.00115 0.00000 0.00000
8 6PZ 0.00000 0.00098 0.00000 0.00000 -0.29951
9 7PX 0.00000 0.00000 0.00000 0.51855 0.00000
10 7PY 0.00000 0.00000 2.01807 0.00000 0.00000
11 7PZ 0.00000 -0.69515 0.00000 0.00000 0.68178
12 8PX 0.00000 0.00000 0.00000 1.16679 0.00000
13 8PY 0.00000 0.00000 1.32244 0.00000 0.00000
14 8PZ 0.00000 -1.56830 0.00000 0.00000 1.67417
15 9PX 0.00000 0.00000 0.00000 0.08484 0.00000
16 9PY 0.00000 0.00000 0.32328 0.00000 0.00000
17 9PZ 0.00000 -0.17043 0.00000 0.00000 0.06401
18 10D 0 0.00000 -0.24439 0.00000 0.00000 0.29350
19 10D+1 0.00000 0.00000 0.00000 0.42148 0.00000
20 10D-1 0.00000 0.00000 0.00264 0.00000 0.00000
21 10D+2 0.00000 0.18531 0.00000 0.00000 0.05106
22 10D-2 -0.40274 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.10114 0.00000 0.00000 -1.47210
24 11D+1 0.00000 0.00000 0.00000 -0.51187 0.00000
25 11D-1 0.00000 0.00000 -0.90870 0.00000 0.00000
26 11D+2 0.00000 -0.70873 0.00000 0.00000 -1.39878
27 11D-2 1.09797 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.27917 0.00000 0.00000 -0.98543
29 12D+1 0.00000 0.00000 0.00000 -0.39997 0.00000
30 12D-1 0.00000 0.00000 -0.26433 0.00000 0.00000
31 12D+2 0.00000 -0.31051 0.00000 0.00000 -0.99572
32 12D-2 0.51553 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.64845 0.00000 0.00000 0.11979
34 13F+1 0.00000 0.00000 0.00000 -0.56216 0.00000
35 13F-1 0.00000 0.00000 0.44752 0.00000 0.00000
36 13F+2 0.00000 0.07415 0.00000 0.00000 0.28277
37 13F-2 -0.73271 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.20421 0.00000
39 13F-3 0.00000 0.00000 -0.72385 0.00000 0.00000
40 14F 0 0.00000 -0.26225 0.00000 0.00000 0.02544
41 14F+1 0.00000 0.00000 0.00000 0.32448 0.00000
42 14F-1 0.00000 0.00000 -0.08347 0.00000 0.00000
43 14F+2 0.00000 0.17536 0.00000 0.00000 -0.22161
44 14F-2 0.14920 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.08954 0.00000
46 14F-3 0.00000 0.00000 0.43982 0.00000 0.00000
47 2 H 1S 0.00000 -0.10544 -0.12269 0.00000 -0.01082
48 2S 0.00000 -1.28695 -1.61853 0.00000 -1.80448
49 3S 0.00000 -2.06529 -1.92087 0.00000 -1.69670
50 4S 0.00000 -0.15671 -0.27428 0.00000 -0.08506
51 5PX 0.12765 0.00000 0.00000 0.24017 0.00000
52 5PY 0.00000 -0.19511 -0.21339 0.00000 0.40296
53 5PZ 0.00000 -0.10826 0.09512 0.00000 0.86069
54 6PX -0.73830 0.00000 0.00000 -0.56004 0.00000
55 6PY 0.00000 0.76370 1.32788 0.00000 -0.05876
56 6PZ 0.00000 0.00901 -0.24943 0.00000 -1.86980
57 7PX -0.61398 0.00000 0.00000 -0.54268 0.00000
58 7PY 0.00000 0.40727 0.41874 0.00000 -0.50734
59 7PZ 0.00000 0.20023 -0.06463 0.00000 -1.18092
60 8D 0 0.00000 0.60080 -0.37581 0.00000 0.13818
61 8D+1 0.66636 0.00000 0.00000 -0.61975 0.00000
62 8D-1 0.00000 0.40237 -0.08592 0.00000 0.26649
63 8D+2 0.00000 -0.17134 0.61679 0.00000 0.21563
64 8D-2 0.25172 0.00000 0.00000 -0.36016 0.00000
65 9D 0 0.00000 -0.27194 0.40449 0.00000 -0.50388
66 9D+1 -0.54742 0.00000 0.00000 0.27899 0.00000
67 9D-1 0.00000 -0.30045 0.17786 0.00000 0.39852
68 9D+2 0.00000 0.19954 -0.12222 0.00000 -0.39598
69 9D-2 0.25019 0.00000 0.00000 0.46536 0.00000
70 3 H 1S 0.00000 -0.10544 0.12269 0.00000 -0.01082
71 2S 0.00000 -1.28695 1.61853 0.00000 -1.80448
72 3S 0.00000 -2.06529 1.92087 0.00000 -1.69670
73 4S 0.00000 -0.15671 0.27428 0.00000 -0.08506
74 5PX -0.12765 0.00000 0.00000 0.24017 0.00000
75 5PY 0.00000 0.19511 -0.21339 0.00000 -0.40296
76 5PZ 0.00000 -0.10826 -0.09512 0.00000 0.86069
77 6PX 0.73830 0.00000 0.00000 -0.56004 0.00000
78 6PY 0.00000 -0.76370 1.32788 0.00000 0.05876
79 6PZ 0.00000 0.00901 0.24943 0.00000 -1.86980
80 7PX 0.61398 0.00000 0.00000 -0.54268 0.00000
81 7PY 0.00000 -0.40727 0.41874 0.00000 0.50734
82 7PZ 0.00000 0.20023 0.06463 0.00000 -1.18092
83 8D 0 0.00000 0.60080 0.37581 0.00000 0.13818
84 8D+1 -0.66636 0.00000 0.00000 -0.61975 0.00000
85 8D-1 0.00000 -0.40237 -0.08592 0.00000 -0.26649
86 8D+2 0.00000 -0.17134 -0.61679 0.00000 0.21563
87 8D-2 0.25172 0.00000 0.00000 0.36016 0.00000
88 9D 0 0.00000 -0.27194 -0.40449 0.00000 -0.50388
89 9D+1 0.54742 0.00000 0.00000 0.27899 0.00000
90 9D-1 0.00000 0.30045 0.17786 0.00000 -0.39852
91 9D+2 0.00000 0.19954 0.12222 0.00000 -0.39598
92 9D-2 0.25019 0.00000 0.00000 -0.46536 0.00000
81 82 83 84 85
(B1)--V (A2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 4.64668 4.71153 4.90992 4.92278 5.22328
1 1 C 1S 0.00000 0.00000 0.07044 0.00000 0.00000
2 2S 0.00000 0.00000 -0.28051 0.00000 0.00000
3 3S 0.00000 0.00000 -0.36368 0.00000 0.00000
4 4S 0.00000 0.00000 -0.14151 0.00000 0.00000
5 5S 0.00000 0.00000 -0.16689 0.00000 0.00000
6 6PX 0.31530 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.03023 0.00000
8 6PZ 0.00000 0.00000 -0.08729 0.00000 0.00000
9 7PX -1.93804 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.78020 0.00000
11 7PZ 0.00000 0.00000 1.79966 0.00000 0.00000
12 8PX -1.61029 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 5.32526 0.00000
14 8PZ 0.00000 0.00000 0.45892 0.00000 0.00000
15 9PX 0.05274 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.49174 0.00000
17 9PZ 0.00000 0.00000 0.00301 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.37992 0.00000 0.00000
19 10D+1 0.12964 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.00642 0.00000
21 10D+2 0.00000 0.00000 0.05452 0.00000 0.00000
22 10D-2 0.00000 -0.08980 0.00000 0.00000 0.86677
23 11D 0 0.00000 0.00000 -1.00928 0.00000 0.00000
24 11D+1 0.64479 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 3.10984 0.00000
26 11D+2 0.00000 0.00000 -0.64221 0.00000 0.00000
27 11D-2 0.00000 2.56527 0.00000 0.00000 0.40675
28 12D 0 0.00000 0.00000 -0.07647 0.00000 0.00000
29 12D+1 0.13156 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -0.06049 0.00000
31 12D+2 0.00000 0.00000 -0.00574 0.00000 0.00000
32 12D-2 0.00000 0.62941 0.00000 0.00000 -0.34751
33 13F 0 0.00000 0.00000 -0.17867 0.00000 0.00000
34 13F+1 -0.08352 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 -0.25462 0.00000
36 13F+2 0.00000 0.00000 -0.49051 0.00000 0.00000
37 13F-2 0.00000 0.01466 0.00000 0.00000 -0.85175
38 13F+3 -0.01176 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.02413 0.00000
40 14F 0 0.00000 0.00000 0.10037 0.00000 0.00000
41 14F+1 0.24232 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -1.89699 0.00000
43 14F+2 0.00000 0.00000 0.00723 0.00000 0.00000
44 14F-2 0.00000 -0.87938 0.00000 0.00000 0.15569
45 14F+3 1.06349 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 -1.03048 0.00000
47 2 H 1S 0.00000 0.00000 0.03433 0.03079 0.00000
48 2S 0.00000 0.00000 0.12201 0.77127 0.00000
49 3S 0.00000 0.00000 0.19444 -4.44598 0.00000
50 4S 0.00000 0.00000 0.02089 -0.41269 0.00000
51 5PX -0.81977 0.94081 0.00000 0.00000 -0.41590
52 5PY 0.00000 0.00000 -0.07547 0.51072 0.00000
53 5PZ 0.00000 0.00000 0.22619 0.79827 0.00000
54 6PX 2.06364 -2.53446 0.00000 0.00000 -0.28087
55 6PY 0.00000 0.00000 -0.74470 -2.42041 0.00000
56 6PZ 0.00000 0.00000 -1.09334 -2.96395 0.00000
57 7PX 0.45779 -0.72966 0.00000 0.00000 0.40340
58 7PY 0.00000 0.00000 -0.04362 0.51173 0.00000
59 7PZ 0.00000 0.00000 -0.10119 -1.10156 0.00000
60 8D 0 0.00000 0.00000 -0.64464 -0.51922 0.00000
61 8D+1 0.21583 -0.24150 0.00000 0.00000 -0.18484
62 8D-1 0.00000 0.00000 0.53960 0.42761 0.00000
63 8D+2 0.00000 0.00000 -0.59039 -0.21448 0.00000
64 8D-2 -0.60170 0.49765 0.00000 0.00000 0.90114
65 9D 0 0.00000 0.00000 -0.10192 -0.65810 0.00000
66 9D+1 0.35495 -0.18329 0.00000 0.00000 -0.00714
67 9D-1 0.00000 0.00000 0.21958 0.42582 0.00000
68 9D+2 0.00000 0.00000 -0.07790 -0.44841 0.00000
69 9D-2 -0.30430 0.76251 0.00000 0.00000 -0.19674
70 3 H 1S 0.00000 0.00000 0.03433 -0.03079 0.00000
71 2S 0.00000 0.00000 0.12201 -0.77127 0.00000
72 3S 0.00000 0.00000 0.19444 4.44598 0.00000
73 4S 0.00000 0.00000 0.02089 0.41269 0.00000
74 5PX -0.81977 -0.94081 0.00000 0.00000 0.41590
75 5PY 0.00000 0.00000 0.07547 0.51072 0.00000
76 5PZ 0.00000 0.00000 0.22619 -0.79827 0.00000
77 6PX 2.06364 2.53446 0.00000 0.00000 0.28087
78 6PY 0.00000 0.00000 0.74470 -2.42041 0.00000
79 6PZ 0.00000 0.00000 -1.09334 2.96395 0.00000
80 7PX 0.45779 0.72966 0.00000 0.00000 -0.40340
81 7PY 0.00000 0.00000 0.04362 0.51173 0.00000
82 7PZ 0.00000 0.00000 -0.10119 1.10156 0.00000
83 8D 0 0.00000 0.00000 -0.64464 0.51922 0.00000
84 8D+1 0.21583 0.24150 0.00000 0.00000 0.18484
85 8D-1 0.00000 0.00000 -0.53960 0.42761 0.00000
86 8D+2 0.00000 0.00000 -0.59039 0.21448 0.00000
87 8D-2 0.60170 0.49765 0.00000 0.00000 0.90114
88 9D 0 0.00000 0.00000 -0.10192 0.65810 0.00000
89 9D+1 0.35495 0.18329 0.00000 0.00000 0.00714
90 9D-1 0.00000 0.00000 -0.21958 0.42582 0.00000
91 9D+2 0.00000 0.00000 -0.07790 0.44841 0.00000
92 9D-2 0.30430 0.76251 0.00000 0.00000 -0.19674
86 87 88 89 90
(B2)--V (B1)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 5.26502 5.30117 5.66281 5.89002 6.05395
1 1 C 1S 0.00000 0.00000 -0.27924 0.20932 0.00000
2 2S 0.00000 0.00000 0.73343 0.85724 0.00000
3 3S 0.00000 0.00000 1.56730 0.55752 0.00000
4 4S 0.00000 0.00000 -1.18329 1.69490 0.00000
5 5S 0.00000 0.00000 0.19458 0.62049 0.00000
6 6PX 0.00000 0.16057 0.00000 0.00000 0.00000
7 6PY 0.60372 0.00000 0.00000 0.00000 -0.41761
8 6PZ 0.00000 0.00000 -0.42047 -0.15738 0.00000
9 7PX 0.00000 -1.26069 0.00000 0.00000 0.00000
10 7PY 3.22871 0.00000 0.00000 0.00000 -0.74672
11 7PZ 0.00000 0.00000 -0.39566 0.54701 0.00000
12 8PX 0.00000 0.51338 0.00000 0.00000 0.00000
13 8PY 1.63805 0.00000 0.00000 0.00000 -2.51233
14 8PZ 0.00000 0.00000 -0.41486 -0.13243 0.00000
15 9PX 0.00000 0.02354 0.00000 0.00000 0.00000
16 9PY 0.22397 0.00000 0.00000 0.00000 -0.27649
17 9PZ 0.00000 0.00000 -0.08674 -0.06923 0.00000
18 10D 0 0.00000 0.00000 -0.53305 0.25461 0.00000
19 10D+1 0.00000 0.35578 0.00000 0.00000 0.00000
20 10D-1 0.00508 0.00000 0.00000 0.00000 0.66846
21 10D+2 0.00000 0.00000 -0.95928 0.69317 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.79218 0.15551 0.00000
24 11D+1 0.00000 0.29708 0.00000 0.00000 0.00000
25 11D-1 -0.03242 0.00000 0.00000 0.00000 1.85712
26 11D+2 0.00000 0.00000 1.10033 0.60527 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 9D-2 0.00000 0.01425 0.00000 0.00000 0.00000
91 92
(B2)--V (A1)--V
Eigenvalues -- 6.35522 14.79018
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2 2S 0.00000 13.03551
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4 4S 0.00000 16.92723
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92 9D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99501
2 2S -0.10214 0.24315
3 3S 0.01904 0.05477 0.01425
4 4S -0.06459 0.21239 0.04919 0.18750
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47 2 H 1S -0.00088 0.03747
48 2S -0.00108 0.04229 0.04936
49 3S 0.00037 -0.01074 -0.01052 0.00877
50 4S 0.00005 -0.00141 -0.00155 0.00075 0.00008
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00007 -0.00312 -0.00349 0.00083 0.00011
53 5PZ -0.00004 0.00110 0.00112 -0.00080 -0.00007
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00002 0.00088 0.00097 -0.00026 -0.00003
56 6PZ -0.00003 -0.00114 -0.00154 -0.00131 -0.00007
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58 7PY -0.00019 0.00727 0.00841 -0.00197 -0.00027
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60 8D 0 0.00000 -0.00021 -0.00027 -0.00007 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00001 -0.00031 -0.00031 0.00030 0.00003
63 8D+2 0.00001 -0.00048 -0.00055 0.00010 0.00002
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65 9D 0 -0.00001 0.00028 0.00032 -0.00016 -0.00002
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68 9D+2 -0.00002 0.00070 0.00085 -0.00008 -0.00002
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71 2S 0.00108 -0.01169 -0.01682 0.01230 0.00127
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62 8D-1 0.00000 0.00002 -0.00003 0.00000 -0.00001
63 8D+2 0.00000 0.00004 -0.00001 0.00000 -0.00001
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68 9D+2 0.00000 -0.00006 0.00001 0.00000 0.00002
69 9D-2 -0.00003 0.00000 0.00000 -0.00009 0.00000
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71 2S 0.00000 0.00062 -0.00115 0.00000 -0.00018
72 3S 0.00000 -0.00058 -0.00001 0.00000 0.00013
73 4S 0.00000 -0.00006 0.00003 0.00000 0.00002
74 5PX 0.00007 0.00000 0.00000 0.00022 0.00000
75 5PY 0.00000 -0.00001 -0.00005 0.00000 0.00000
76 5PZ 0.00000 0.00005 0.00000 0.00000 -0.00001
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87 8D-2 0.00003 0.00000 0.00000 0.00010 0.00000
88 9D 0 0.00000 0.00002 -0.00001 0.00000 0.00000
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91 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
92 9D-2 0.00003 0.00000 0.00000 0.00009 0.00000
56 57 58 59 60
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59 7PZ -0.00010 0.00000 -0.00036 0.00020
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62 8D-1 -0.00006 0.00000 -0.00006 0.00004 0.00000
63 8D+2 0.00003 0.00000 -0.00009 0.00002 0.00000
64 8D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
65 9D 0 0.00002 0.00000 0.00006 -0.00002 0.00000
66 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
67 9D-1 -0.00012 0.00000 0.00012 -0.00002 -0.00001
68 9D+2 -0.00005 0.00000 0.00014 -0.00002 -0.00001
69 9D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
70 3 H 1S -0.00260 0.00000 -0.00196 0.00034 -0.00011
71 2S -0.00333 0.00000 -0.00292 0.00093 -0.00014
72 3S -0.00070 0.00000 0.00194 0.00022 -0.00011
73 4S 0.00001 0.00000 0.00021 -0.00002 -0.00001
74 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
75 5PY -0.00023 0.00000 -0.00010 0.00001 -0.00001
76 5PZ 0.00005 0.00000 -0.00018 -0.00001 0.00001
77 6PX 0.00000 0.00018 0.00000 0.00000 0.00000
78 6PY 0.00006 0.00000 0.00003 0.00000 0.00000
79 6PZ 0.00050 0.00000 -0.00054 -0.00002 0.00005
80 7PX 0.00000 0.00004 0.00000 0.00000 0.00000
81 7PY 0.00054 0.00000 0.00050 -0.00013 0.00002
82 7PZ -0.00002 0.00000 0.00013 0.00007 -0.00001
83 8D 0 0.00005 0.00000 -0.00002 -0.00001 0.00000
84 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
85 8D-1 0.00003 0.00000 -0.00009 0.00000 0.00000
86 8D+2 0.00004 0.00000 0.00001 -0.00001 0.00000
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91 9D+2 -0.00008 0.00000 -0.00003 0.00002 0.00000
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63 8D+2 0.00000 0.00000 0.00001
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69 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
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71 2S 0.00000 0.00056 0.00008 0.00000 -0.00031
72 3S 0.00000 0.00000 -0.00012 0.00000 0.00006
73 4S 0.00000 -0.00001 -0.00001 0.00000 0.00001
74 5PX 0.00001 0.00000 0.00000 -0.00003 0.00000
75 5PY 0.00000 0.00003 0.00000 0.00000 -0.00002
76 5PZ 0.00000 0.00000 0.00001 0.00000 -0.00001
77 6PX 0.00004 0.00000 0.00000 -0.00010 0.00000
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80 7PX 0.00001 0.00000 0.00000 -0.00002 0.00000
81 7PY 0.00000 -0.00009 -0.00001 0.00000 0.00005
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85 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
86 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
87 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
90 9D-1 0.00000 -0.00001 0.00001 0.00000 0.00000
91 9D+2 0.00000 0.00001 0.00000 0.00000 -0.00001
92 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
66 67 68 69 70
66 9D+1 0.00001
67 9D-1 0.00000 0.00003
68 9D+2 0.00000 0.00002 0.00002
69 9D-2 -0.00001 0.00000 0.00000 0.00001
70 3 H 1S 0.00000 0.00070 -0.00011 0.00000 0.03747
71 2S 0.00000 0.00075 -0.00015 0.00000 0.04229
72 3S 0.00000 0.00006 0.00026 0.00000 -0.01074
73 4S 0.00000 -0.00001 0.00002 0.00000 -0.00141
74 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000
75 5PY 0.00000 0.00007 0.00000 0.00000 0.00312
76 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00110
77 6PX 0.00006 0.00000 0.00000 -0.00009 0.00000
78 6PY 0.00000 -0.00002 0.00000 0.00000 -0.00088
79 6PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00114
80 7PX 0.00001 0.00000 0.00000 -0.00002 0.00000
81 7PY 0.00000 -0.00013 0.00003 0.00000 -0.00727
82 7PZ 0.00000 -0.00002 0.00002 0.00000 -0.00204
83 8D 0 0.00000 -0.00001 0.00000 0.00000 -0.00021
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 -0.00001 -0.00001 0.00000 0.00031
86 8D+2 0.00000 -0.00001 0.00000 0.00000 -0.00048
87 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
88 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00028
89 9D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
90 9D-1 0.00000 -0.00003 -0.00002 0.00000 -0.00069
91 9D+2 0.00000 0.00002 0.00000 0.00000 0.00070
92 9D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
71 72 73 74 75
71 2S 0.04936
72 3S -0.01052 0.00877
73 4S -0.00155 0.00075 0.00008
74 5PX 0.00000 0.00000 0.00000 0.00007
75 5PY 0.00349 -0.00083 -0.00011 0.00000 0.00026
76 5PZ 0.00112 -0.00080 -0.00007 0.00000 0.00009
77 6PX 0.00000 0.00000 0.00000 0.00022 0.00000
78 6PY -0.00097 0.00026 0.00003 0.00000 -0.00007
79 6PZ -0.00154 -0.00131 -0.00007 0.00000 -0.00012
80 7PX 0.00000 0.00000 0.00000 0.00005 0.00000
81 7PY -0.00841 0.00197 0.00027 0.00000 -0.00060
82 7PZ -0.00199 0.00122 0.00011 0.00000 -0.00017
83 8D 0 -0.00027 -0.00007 0.00000 0.00000 -0.00002
84 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
85 8D-1 0.00031 -0.00030 -0.00003 0.00000 0.00002
86 8D+2 -0.00055 0.00010 0.00002 0.00000 -0.00004
87 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
88 9D 0 0.00032 -0.00016 -0.00002 0.00000 0.00002
89 9D+1 0.00000 0.00000 0.00000 0.00002 0.00000
90 9D-1 -0.00074 -0.00006 0.00001 0.00000 -0.00006
91 9D+2 0.00085 -0.00008 -0.00002 0.00000 0.00006
92 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000
76 77 78 79 80
76 5PZ 0.00007
77 6PX 0.00000 0.00075
78 6PY -0.00003 0.00000 0.00002
79 6PZ 0.00011 0.00000 0.00003 0.00055
80 7PX 0.00000 0.00018 0.00000 0.00000 0.00004
81 7PY -0.00020 0.00000 0.00017 0.00023 0.00000
82 7PZ -0.00011 0.00000 0.00005 -0.00010 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000
84 8D+1 0.00000 0.00004 0.00000 0.00000 0.00001
85 8D-1 0.00003 0.00000 -0.00001 0.00006 0.00000
86 8D+2 -0.00001 0.00000 0.00001 0.00003 0.00000
87 8D-2 0.00000 0.00010 0.00000 0.00000 0.00002
88 9D 0 0.00002 0.00000 -0.00001 0.00002 0.00000
89 9D+1 0.00000 0.00006 0.00000 0.00000 0.00001
90 9D-1 0.00000 0.00000 0.00002 0.00012 0.00000
91 9D+2 0.00001 0.00000 -0.00002 -0.00005 0.00000
92 9D-2 0.00000 0.00009 0.00000 0.00000 0.00002
81 82 83 84 85
81 7PY 0.00144
82 7PZ 0.00036 0.00020
83 8D 0 0.00004 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00006 -0.00004 0.00000 0.00000 0.00001
86 8D+2 0.00009 0.00002 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 -0.00006 -0.00002 0.00000 0.00000 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00012 0.00002 0.00001 0.00000 0.00001
91 9D+2 -0.00014 -0.00002 -0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 8D+2 0.00001
87 8D-2 0.00000 0.00001
88 9D 0 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00001 0.00000 0.00001
90 9D-1 0.00001 0.00000 0.00000 0.00000 0.00003
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00002
92 9D-2 0.00000 0.00001 0.00000 0.00001 0.00000
91 92
91 9D+2 0.00002
92 9D-2 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.98847
2 2S -0.08357 0.19041
3 3S 0.02379 0.04127 0.01079
4 4S -0.04572 0.15878 0.03547 0.13302
5 5S -0.00095 0.01021 0.00237 0.00860 0.00056
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.01166 -0.03020 -0.00662 -0.02523 -0.00162
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.01572 -0.04411 -0.00972 -0.03688 -0.00238
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00928 -0.02913 -0.00647 -0.02438 -0.00157
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00007 -0.00073 -0.00017 -0.00061 -0.00004
18 10D 0 0.00057 -0.00213 -0.00048 -0.00179 -0.00012
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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73 4S 0.00000 -0.00005 0.00004 0.00000 0.00001
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00002 -0.00003 0.00000 0.00000
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79 6PZ 0.00000 0.00013 -0.00006 0.00000 -0.00004
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 -0.00016 0.00013 0.00000 0.00004
82 7PZ 0.00000 0.00001 0.00001 0.00000 -0.00001
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85 8D-1 0.00000 0.00002 -0.00001 0.00000 -0.00001
86 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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91 9D+2 0.00000 0.00002 -0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.00007
57 7PX 0.00000 0.00000
58 7PY 0.00003 0.00000 0.00130
59 7PZ 0.00003 0.00000 -0.00043 0.00016
60 8D 0 0.00000 0.00000 -0.00002 0.00001 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.00001 0.00000 -0.00008 0.00002 0.00000
63 8D+2 0.00000 0.00000 -0.00008 0.00003 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00006 -0.00002 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00003 0.00000 0.00008 -0.00004 0.00000
68 9D+2 0.00000 0.00000 0.00011 -0.00004 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.00152 0.00000 -0.00255 0.00005 -0.00001
71 2S -0.00159 0.00000 -0.00386 0.00047 0.00000
72 3S 0.00057 0.00000 0.00125 -0.00012 0.00000
73 4S 0.00006 0.00000 0.00018 -0.00003 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00013 0.00000 -0.00016 -0.00001 0.00000
76 5PZ -0.00006 0.00000 -0.00013 0.00001 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00004 0.00000 0.00004 0.00001 0.00000
79 6PZ 0.00002 0.00000 -0.00028 0.00011 0.00001
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00028 0.00000 0.00064 -0.00007 0.00000
82 7PZ 0.00011 0.00000 0.00007 0.00004 0.00000
83 8D 0 0.00001 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00002 0.00000 -0.00007 0.00001 0.00000
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92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00000
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63 8D+2 0.00000 0.00000 0.00001
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68 9D+2 0.00000 -0.00001 -0.00001 0.00000 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00030 0.00008 0.00000 -0.00020
71 2S 0.00000 0.00038 0.00016 0.00000 -0.00026
72 3S 0.00000 -0.00013 -0.00005 0.00000 0.00009
73 4S 0.00000 -0.00002 -0.00001 0.00000 0.00001
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00002 0.00000 0.00000 -0.00001
76 5PZ 0.00000 0.00001 0.00001 0.00000 -0.00001
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
79 6PZ 0.00000 0.00002 0.00002 0.00000 -0.00001
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 -0.00007 -0.00003 0.00000 0.00004
82 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00001
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 9D+1 0.00000
67 9D-1 0.00000 0.00002
68 9D+2 0.00000 0.00001 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00051 -0.00024 0.00000 0.03504
71 2S 0.00000 0.00044 -0.00035 0.00000 0.03836
72 3S 0.00000 -0.00017 0.00011 0.00000 -0.01360
73 4S 0.00000 -0.00001 0.00002 0.00000 -0.00152
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00005 -0.00002 0.00000 0.00289
76 5PZ 0.00000 0.00002 -0.00001 0.00000 0.00133
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00083
79 6PZ 0.00000 -0.00003 -0.00002 0.00000 -0.00006
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 -0.00008 0.00006 0.00000 -0.00669
82 7PZ 0.00000 -0.00004 0.00001 0.00000 -0.00232
83 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00012
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00042
86 8D+2 0.00000 -0.00001 0.00000 0.00000 -0.00043
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88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00031
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.00002 -0.00001 0.00000 -0.00050
91 9D+2 0.00000 0.00001 -0.00001 0.00000 0.00058
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 2S 0.04302
72 3S -0.01514 0.00541
73 4S -0.00173 0.00061 0.00007
74 5PX 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00311 -0.00111 -0.00012 0.00000 0.00024
76 5PZ 0.00149 -0.00053 -0.00006 0.00000 0.00011
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY -0.00089 0.00033 0.00004 0.00000 -0.00007
79 6PZ 0.00020 -0.00004 -0.00002 0.00000 -0.00002
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.00747 0.00265 0.00030 0.00000 -0.00054
82 7PZ -0.00245 0.00089 0.00009 0.00000 -0.00020
83 8D 0 -0.00012 0.00004 0.00000 0.00000 -0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00049 -0.00017 -0.00002 0.00000 0.00003
86 8D+2 -0.00046 0.00016 0.00002 0.00000 -0.00004
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00036 -0.00013 -0.00001 0.00000 0.00002
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 -0.00043 0.00016 0.00001 0.00000 -0.00005
91 9D+2 0.00065 -0.00023 -0.00003 0.00000 0.00005
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 5PZ 0.00005
77 6PX 0.00000 0.00000
78 6PY -0.00003 0.00000 0.00002
79 6PZ 0.00001 0.00000 0.00001 0.00007
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.00026 0.00000 0.00016 -0.00003 0.00000
82 7PZ -0.00009 0.00000 0.00006 0.00003 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00002 0.00000 -0.00001 0.00001 0.00000
86 8D+2 -0.00002 0.00000 0.00001 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 -0.00002 0.00000 0.00001 0.00003 0.00000
91 9D+2 0.00002 0.00000 -0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 7PY 0.00130
82 7PZ 0.00043 0.00016
83 8D 0 0.00002 0.00001 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00008 -0.00002 0.00000 0.00000 0.00001
86 8D+2 0.00008 0.00003 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 -0.00006 -0.00002 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00008 0.00004 0.00000 0.00000 0.00000
91 9D+2 -0.00011 -0.00004 0.00000 0.00000 0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 8D+2 0.00001
87 8D-2 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000
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90 9D-1 0.00001 0.00000 0.00000 0.00000 0.00002
91 9D+2 -0.00001 0.00000 0.00001 0.00000 -0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92
91 9D+2 0.00001
92 9D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.98348
2 2S -0.01919 0.43356
3 3S 0.02214 0.07348 0.02504
4 4S -0.01627 0.30988 0.04536 0.32052
5 5S -0.00029 0.01369 0.00177 0.01969 0.00201
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00035 0.02125 0.00200 0.01892 0.00069
48 2S -0.00252 0.03410 0.00431 0.03137 0.00101
49 3S 0.00020 -0.02540 -0.00359 -0.03217 -0.00274
50 4S 0.00002 -0.00109 -0.00013 -0.00171 -0.00020
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00009 0.00168 0.00029 0.00062 0.00001
53 5PZ -0.00002 0.00037 0.00007 0.00015 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00023 -0.00125 -0.00030 -0.00065 -0.00001
56 6PZ 0.00000 -0.00022 -0.00001 0.00000 0.00001
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00017 -0.00670 -0.00101 -0.00551 -0.00014
59 7PZ 0.00007 -0.00218 -0.00034 -0.00192 -0.00008
60 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.00005 0.00010 0.00004 0.00002 0.00000
63 8D+2 -0.00007 0.00012 0.00004 0.00002 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 -0.00006 -0.00002 -0.00002 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00013 -0.00077 -0.00019 -0.00026 0.00000
68 9D+2 -0.00003 -0.00021 -0.00006 -0.00007 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.00035 0.02125 0.00200 0.01892 0.00069
71 2S -0.00252 0.03410 0.00431 0.03137 0.00101
72 3S 0.00020 -0.02540 -0.00359 -0.03217 -0.00274
73 4S 0.00002 -0.00109 -0.00013 -0.00171 -0.00020
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00009 0.00168 0.00029 0.00062 0.00001
76 5PZ -0.00002 0.00037 0.00007 0.00015 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY -0.00023 -0.00125 -0.00030 -0.00065 -0.00001
79 6PZ 0.00000 -0.00022 -0.00001 0.00000 0.00001
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00017 -0.00670 -0.00101 -0.00551 -0.00014
82 7PZ 0.00007 -0.00218 -0.00034 -0.00192 -0.00008
83 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00005 0.00010 0.00004 0.00002 0.00000
86 8D+2 -0.00007 0.00012 0.00004 0.00002 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 -0.00006 -0.00002 -0.00002 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00013 -0.00077 -0.00019 -0.00026 0.00000
91 9D+2 -0.00003 -0.00021 -0.00006 -0.00007 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.10775
7 6PY 0.00000 0.11617
8 6PZ 0.00000 0.00000 0.09807
9 7PX 0.09390 0.00000 0.00000 0.21880
10 7PY 0.00000 0.09326 0.00000 0.00000 0.20015
11 7PZ 0.00000 0.00000 0.08636 0.00000 0.00000
12 8PX 0.02513 0.00000 0.00000 0.10883 0.00000
13 8PY 0.00000 0.02593 0.00000 0.00000 0.10342
14 8PZ 0.00000 0.00000 0.02104 0.00000 0.00000
15 9PX 0.00049 0.00000 0.00000 0.00287 0.00000
16 9PY 0.00000 0.00030 0.00000 0.00000 0.00161
17 9PZ 0.00000 0.00000 0.00027 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00948 0.00172 0.00000 0.03710
48 2S 0.00000 0.01732 0.00315 0.00000 0.05876
49 3S 0.00000 -0.00229 0.00039 0.00000 -0.01028
50 4S 0.00000 -0.00004 0.00000 0.00000 -0.00021
51 5PX 0.00015 0.00000 0.00000 0.00066 0.00000
52 5PY 0.00000 0.00113 0.00032 0.00000 0.00140
53 5PZ 0.00000 0.00034 0.00001 0.00000 0.00062
54 6PX 0.00159 0.00000 0.00000 0.00572 0.00000
55 6PY 0.00000 -0.00030 -0.00012 0.00000 -0.00032
56 6PZ 0.00000 0.00038 0.00082 0.00000 0.00081
57 7PX 0.00027 0.00000 0.00000 0.00130 0.00000
58 7PY 0.00000 0.00063 -0.00021 0.00000 0.00364
59 7PZ 0.00000 -0.00014 -0.00004 0.00000 -0.00053
60 8D 0 0.00000 0.00001 0.00009 0.00000 -0.00001
61 8D+1 0.00003 0.00000 0.00000 0.00007 0.00000
62 8D-1 0.00000 0.00027 0.00003 0.00000 0.00015
63 8D+2 0.00000 0.00015 0.00008 0.00000 0.00000
64 8D-2 0.00021 0.00000 0.00000 0.00040 0.00000
65 9D 0 0.00000 0.00007 0.00002 0.00000 0.00024
66 9D+1 0.00009 0.00000 0.00000 0.00026 0.00000
67 9D-1 0.00000 0.00000 0.00037 0.00000 0.00000
68 9D+2 0.00000 0.00010 -0.00009 0.00000 0.00047
69 9D-2 0.00030 0.00000 0.00000 0.00083 0.00000
70 3 H 1S 0.00000 0.00948 0.00172 0.00000 0.03710
71 2S 0.00000 0.01732 0.00315 0.00000 0.05876
72 3S 0.00000 -0.00229 0.00039 0.00000 -0.01028
73 4S 0.00000 -0.00004 0.00000 0.00000 -0.00021
74 5PX 0.00015 0.00000 0.00000 0.00066 0.00000
75 5PY 0.00000 0.00113 0.00032 0.00000 0.00140
76 5PZ 0.00000 0.00034 0.00001 0.00000 0.00062
77 6PX 0.00159 0.00000 0.00000 0.00572 0.00000
78 6PY 0.00000 -0.00030 -0.00012 0.00000 -0.00032
79 6PZ 0.00000 0.00038 0.00082 0.00000 0.00081
80 7PX 0.00027 0.00000 0.00000 0.00130 0.00000
81 7PY 0.00000 0.00063 -0.00021 0.00000 0.00364
82 7PZ 0.00000 -0.00014 -0.00004 0.00000 -0.00053
83 8D 0 0.00000 0.00001 0.00009 0.00000 -0.00001
84 8D+1 0.00003 0.00000 0.00000 0.00007 0.00000
85 8D-1 0.00000 0.00027 0.00003 0.00000 0.00015
86 8D+2 0.00000 0.00015 0.00008 0.00000 0.00000
87 8D-2 0.00021 0.00000 0.00000 0.00040 0.00000
88 9D 0 0.00000 0.00007 0.00002 0.00000 0.00024
89 9D+1 0.00009 0.00000 0.00000 0.00026 0.00000
90 9D-1 0.00000 0.00000 0.00037 0.00000 0.00000
91 9D+2 0.00000 0.00010 -0.00009 0.00000 0.00047
92 9D-2 0.00030 0.00000 0.00000 0.00083 0.00000
11 12 13 14 15
11 7PZ 0.20332
12 8PX 0.00000 0.11898
13 8PY 0.00000 0.00000 0.11747
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Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96432 0.98244 0.98187 0.00057
2 2S 0.85088 0.46335 0.38753 0.07582
3 3S 0.16999 0.09229 0.07770 0.01459
4 4S 0.69676 0.38039 0.31637 0.06401
5 5S 0.03397 0.01955 0.01442 0.00513
6 6PX 0.23256 0.23256 0.00000 0.23256
7 6PY 0.28987 0.14494 0.14494 0.00000
8 6PZ 0.21882 0.20643 0.01239 0.19403
9 7PX 0.44290 0.44290 0.00000 0.44290
10 7PY 0.58207 0.29104 0.29104 0.00000
11 7PZ 0.43447 0.40661 0.02786 0.37874
12 8PX 0.27292 0.27292 0.00000 0.27292
13 8PY 0.37799 0.18899 0.18899 0.00000
14 8PZ 0.24258 0.22718 0.01540 0.21178
15 9PX 0.01046 0.01046 0.00000 0.01046
16 9PY 0.00789 0.00395 0.00395 0.00000
17 9PZ 0.00581 0.00563 0.00018 0.00546
18 10D 0 0.00055 0.00037 0.00018 0.00019
19 10D+1 0.00001 0.00001 0.00000 0.00001
20 10D-1 0.00382 0.00191 0.00191 0.00000
21 10D+2 0.00365 0.00217 0.00148 0.00069
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23 11D 0 0.00300 0.00188 0.00112 0.00076
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25 11D-1 0.01727 0.00863 0.00863 0.00000
26 11D+2 0.01772 0.01044 0.00728 0.00316
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28 12D 0 0.00011 -0.00007 0.00018 -0.00025
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00761 0.00380 0.00380 0.00000
31 12D+2 0.00187 0.00086 0.00100 -0.00014
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00029 0.00014 0.00015 -0.00002
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00004 0.00002 0.00002 0.00000
36 13F+2 0.00068 0.00032 0.00036 -0.00004
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38 13F+3 -0.00003 -0.00003 0.00000 -0.00003
39 13F-3 0.00072 0.00036 0.00036 0.00000
40 14F 0 0.00066 0.00029 0.00037 -0.00008
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 -0.00005 -0.00003 -0.00003 0.00000
43 14F+2 0.00124 0.00054 0.00070 -0.00015
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.00010 -0.00010 0.00000 -0.00010
46 14F-3 0.00144 0.00072 0.00072 0.00000
47 2 H 1S 0.25854 0.13284 0.12571 0.00713
48 2S 0.36122 0.18467 0.17655 0.00812
49 3S -0.09818 -0.05014 -0.04804 -0.00209
50 4S -0.00412 -0.00216 -0.00197 -0.00019
51 5PX 0.00138 0.00138 0.00000 0.00138
52 5PY 0.00638 0.00329 0.00309 0.00020
53 5PZ 0.00196 0.00127 0.00069 0.00057
54 6PX 0.01271 0.01271 0.00000 0.01271
55 6PY -0.00301 -0.00151 -0.00151 0.00000
56 6PZ 0.00875 0.00869 0.00006 0.00863
57 7PX 0.00364 0.00364 0.00000 0.00364
58 7PY 0.00250 0.00185 0.00065 0.00120
59 7PZ -0.00548 -0.00429 -0.00119 -0.00310
60 8D 0 0.00023 0.00021 0.00002 0.00019
61 8D+1 0.00012 0.00012 0.00000 0.00012
62 8D-1 0.00070 0.00049 0.00021 0.00029
63 8D+2 0.00039 0.00022 0.00016 0.00006
64 8D-2 0.00072 0.00072 0.00000 0.00072
65 9D 0 0.00054 0.00033 0.00021 0.00013
66 9D+1 0.00050 0.00050 0.00000 0.00050
67 9D-1 0.00116 0.00148 -0.00032 0.00180
68 9D+2 0.00043 0.00018 0.00025 -0.00006
69 9D-2 0.00159 0.00159 0.00000 0.00159
70 3 H 1S 0.25854 0.13284 0.12571 0.00713
71 2S 0.36122 0.18467 0.17655 0.00812
72 3S -0.09818 -0.05014 -0.04804 -0.00209
73 4S -0.00412 -0.00216 -0.00197 -0.00019
74 5PX 0.00138 0.00138 0.00000 0.00138
75 5PY 0.00638 0.00329 0.00309 0.00020
76 5PZ 0.00196 0.00127 0.00069 0.00057
77 6PX 0.01271 0.01271 0.00000 0.01271
78 6PY -0.00301 -0.00151 -0.00151 0.00000
79 6PZ 0.00875 0.00869 0.00006 0.00863
80 7PX 0.00364 0.00364 0.00000 0.00364
81 7PY 0.00250 0.00185 0.00065 0.00120
82 7PZ -0.00548 -0.00429 -0.00119 -0.00310
83 8D 0 0.00023 0.00021 0.00002 0.00019
84 8D+1 0.00012 0.00012 0.00000 0.00012
85 8D-1 0.00070 0.00049 0.00021 0.00029
86 8D+2 0.00039 0.00022 0.00016 0.00006
87 8D-2 0.00072 0.00072 0.00000 0.00072
88 9D 0 0.00054 0.00033 0.00021 0.00013
89 9D+1 0.00050 0.00050 0.00000 0.00050
90 9D-1 0.00116 0.00148 -0.00032 0.00180
91 9D+2 0.00043 0.00018 0.00025 -0.00006
92 9D-2 0.00159 0.00159 0.00000 0.00159
Condensed to atoms (all electrons):
1 2 3
1 C 6.294107 0.300298 0.300298
2 H 0.300298 0.238838 0.013514
3 H 0.300298 0.013514 0.238838
Atomic-Atomic Spin Densities.
1 2 3
1 C 1.892633 0.010153 0.010153
2 H 0.010153 0.029584 0.003794
3 H 0.010153 0.003794 0.029584
Mulliken charges and spin densities:
1 2
1 C -0.894702 1.912939
2 H 0.447351 0.043531
3 H 0.447351 0.043531
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 24.2632
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.5777 Tot= 0.5777
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.2618 YY= -5.8707 ZZ= -7.7085
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.9815 YY= 1.4096 ZZ= -0.4282
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9578 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3451 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.9368 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.4313 YYYY= -13.2873 ZZZZ= -10.5862 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.5617 XXZZ= -3.5225 YYZZ= -4.1573
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 6.140519694204D+00 E-N=-1.027521332302D+02 KE= 3.887878023580D+01
Symmetry A1 KE= 3.577952451668D+01
Symmetry A2 KE=-3.640588913487D-21
Symmetry B1 KE= 1.140394464024D+00
Symmetry B2 KE= 1.958861255103D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.268082 16.030320
2 (A1)--O -0.941536 1.245603
3 (B2)--O -0.625397 0.979431
4 (A1)--O -0.448201 1.227680
5 (B1)--O -0.402043 1.140394
6 (A1)--V 0.030549 0.058353
7 (B2)--V 0.045096 0.057668
8 (A1)--V 0.088951 0.126406
9 (B1)--V 0.094340 0.143158
10 (B2)--V 0.137245 0.172281
11 (A1)--V 0.140209 0.255467
12 (A1)--V 0.199386 0.342394
13 (B2)--V 0.226486 0.339079
14 (A2)--V 0.258454 0.295987
15 (A1)--V 0.283995 0.349559
16 (B1)--V 0.288511 0.331467
17 (B2)--V 0.335010 0.378842
18 (A1)--V 0.335104 0.420546
19 (B1)--V 0.341863 0.422680
20 (B2)--V 0.372061 0.439618
21 (A1)--V 0.395897 0.714714
22 (A1)--V 0.409294 0.627280
23 (A2)--V 0.416858 0.438065
24 (B2)--V 0.433463 0.647847
25 (A1)--V 0.538993 0.844790
26 (B1)--V 0.578775 1.006248
27 (B2)--V 0.696862 0.981328
28 (A1)--V 0.736353 1.281170
29 (B2)--V 0.795768 1.312118
30 (A2)--V 0.845499 1.017808
31 (B1)--V 0.878142 1.016087
32 (A1)--V 0.883234 1.032700
33 (B2)--V 0.916527 1.075463
34 (A1)--V 0.942534 1.403347
35 (B1)--V 0.957079 1.050306
36 (A1)--V 0.978215 1.278775
37 (B2)--V 0.991580 1.076714
38 (A2)--V 1.017129 1.063341
39 (B2)--V 1.029550 1.243668
40 (A1)--V 1.071172 1.214977
41 (B1)--V 1.073325 1.223775
42 (A2)--V 1.093589 1.283507
43 (A1)--V 1.098448 1.252702
44 (B1)--V 1.252481 1.403895
45 (A1)--V 1.256170 1.404654
46 (B2)--V 1.367396 1.456947
47 (A2)--V 1.386238 1.450896
48 (B2)--V 1.441225 1.650878
49 (A1)--V 1.447040 1.765247
50 (A1)--V 1.538114 1.930415
51 (B1)--V 1.549449 1.642210
52 (B2)--V 1.630189 2.003138
53 (B1)--V 1.635788 2.338505
54 (A1)--V 1.923723 2.393718
55 (B2)--V 1.924585 2.713584
56 (A2)--V 2.052587 2.241710
57 (B2)--V 2.093701 2.323864
58 (A1)--V 2.252001 3.839614
59 (B2)--V 2.859793 3.813841
60 (B1)--V 2.863601 5.033202
61 (A1)--V 2.952730 4.478711
62 (A1)--V 2.968049 5.019796
63 (A2)--V 3.204882 4.062377
64 (B1)--V 3.343327 4.353537
65 (A1)--V 3.400408 4.260552
66 (B2)--V 3.421052 4.184855
67 (B1)--V 3.427855 3.896785
68 (A1)--V 3.429838 4.110013
69 (A2)--V 3.511240 4.019237
70 (B1)--V 3.558761 4.372909
71 (B2)--V 3.568180 4.237609
72 (A1)--V 3.611076 4.535369
73 (B2)--V 3.764715 5.549186
74 (A1)--V 3.832114 4.535976
75 (B2)--V 4.009627 5.374142
76 (A2)--V 4.199968 4.616464
77 (A1)--V 4.222769 4.650666
78 (B2)--V 4.237599 4.633294
79 (B1)--V 4.241051 4.689450
80 (A1)--V 4.620769 5.433868
81 (B1)--V 4.646678 5.159862
82 (A2)--V 4.711528 5.192316
83 (A1)--V 4.909924 5.412496
84 (B2)--V 4.922778 5.386249
85 (A2)--V 5.223281 5.883445
86 (B2)--V 5.265019 6.172650
87 (B1)--V 5.301173 5.815296
88 (A1)--V 5.662808 7.706622
89 (A1)--V 5.890020 7.241101
90 (B2)--V 6.053955 6.802289
91 (B2)--V 6.355219 7.226241
92 (A1)--V 14.790179 34.575350
Total kinetic energy from orbitals= 4.124685435193D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.40047 225.10201 80.32199 75.08595
2 H(1) 0.01272 28.43194 10.14522 9.48387
3 H(1) 0.01272 28.43194 10.14522 9.48387
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.687109 -1.077506 0.390398
2 Atom -0.051884 0.093808 -0.041924
3 Atom -0.051884 0.093808 -0.041924
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.079374
3 Atom 0.000000 0.000000 0.079374
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0775 -144.591 -51.594 -48.230 0.0000 1.0000 0.0000
1 C(13) Bbb 0.3904 52.388 18.693 17.475 0.0000 0.0000 1.0000
Bcc 0.6871 92.203 32.900 30.756 1.0000 0.0000 0.0000
Baa -0.0785 -41.878 -14.943 -13.969 0.0000 0.4184 0.9083
2 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000
Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 -0.4184
Baa -0.0785 -41.878 -14.943 -13.969 0.0000 -0.4184 0.9083
3 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000
Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 0.4184
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 8.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2(3)\LOOS\04-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.0809
7342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B
1\HF=-38.9324439\MP2=-39.0574467\MP3=-39.073897\PUHF=-38.9324439\PMP2-
0=-39.0574467\MP4SDQ=-39.0758107\CCSD=-39.0763548\CCSD(T)=-39.0800456\
RMSD=2.046e-09\PG=C02V [C2(C1),SGV(H2)]\\@
A warm smile is the universal language of kindness.
-- William Arthur Ward
Job cpu time: 0 days 1 hours 22 minutes 4.0 seconds.
File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 22:19:31 2019.
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