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srDFT_G2/G09/Large_core/Molecules/avtz/CH2_1A1.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_1A1.inp
Output=CH2_1A1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118023.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118024.
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 22:12:59 2019, MaxMem= 13421772800 cpu: 2.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
H 1 CH
H 1 CH 2 HCH
Variables:
CH 1.11793
HCH 99.85526
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 22:12:59 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 1.117929
3 1 0 1.101432 0.000000 -0.191345
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 H 1.117929 0.000000
3 H 1.117929 1.710950 0.000000
Stoichiometry CH2
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 0.179918
2 1 0 0.000000 0.855475 -0.539754
3 1 0 0.000000 -0.855475 -0.539754
---------------------------------------------------------------------
Rotational constants (GHZ): 565.4115341 342.5999304 213.3342582
Leave Link 202 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.3
(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 0.339995817360
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 0.339995817360
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 0.339995817360
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.339995817360
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.339995817360
0.4402000000D-01 0.1000000000D+01
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.339995817360
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 0.339995817360
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.339995817360
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.339995817360
0.3569000000D-01 0.1000000000D+01
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.339995817360
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.339995817360
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.339995817360
0.1000000000D+00 0.1000000000D+01
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.339995817360
0.7610000000D+00 0.1000000000D+01
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.339995817360
0.2680000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.616613727611 -1.019987452081
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 1.616613727611 -1.019987452081
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.616613727611 -1.019987452081
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.616613727611 -1.019987452081
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.616613727611 -1.019987452081
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.616613727611 -1.019987452081
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.616613727611 -1.019987452081
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.616613727611 -1.019987452081
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.616613727611 -1.019987452081
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.616613727611 -1.019987452081
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 -1.616613727611 -1.019987452081
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.616613727611 -1.019987452081
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.616613727611 -1.019987452081
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.616613727611 -1.019987452081
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.616613727611 -1.019987452081
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.616613727611 -1.019987452081
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.616613727611 -1.019987452081
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.616613727611 -1.019987452081
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
4 alpha electrons 4 beta electrons
nuclear repulsion energy 5.9895466256 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 22:12:59 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= 1.72D-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 22:12:59 2019, MaxMem= 13421772800 cpu: 4.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 22:12:59 2019, MaxMem= 13421772800 cpu: 0.7
(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= -38.9266563747316
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1)
Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
(A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2)
(B1) (B2) (A1) (A1) (A1) (B1) (A2) (B2) (B1) (B2)
(A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1)
(A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (B2)
(B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
(A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1)
(B2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2)
(B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Thu Apr 4 22:13:00 2019, MaxMem= 13421772800 cpu: 5.1
(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= -38.8652961777465
DIIS: error= 2.24D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8652961777465 IErMin= 1 ErrMin= 2.24D-02
ErrMax= 2.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-02 BMatP= 6.05D-02
IDIUse=3 WtCom= 7.76D-01 WtEn= 2.24D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.421 Goal= None Shift= 0.000
GapD= 0.421 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.04D-03 MaxDP=4.49D-02 OVMax= 6.80D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.8911194476889 Delta-E= -0.025823269942 Rises=F Damp=F
DIIS: error= 5.51D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.8911194476889 IErMin= 2 ErrMin= 5.51D-03
ErrMax= 5.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-03 BMatP= 6.05D-02
IDIUse=3 WtCom= 9.45D-01 WtEn= 5.51D-02
Coeff-Com: 0.224D-01 0.978D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.212D-01 0.979D+00
Gap= 0.437 Goal= None Shift= 0.000
RMSDP=6.67D-04 MaxDP=3.19D-02 DE=-2.58D-02 OVMax= 2.00D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.8926062076189 Delta-E= -0.001486759930 Rises=F Damp=F
DIIS: error= 1.50D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.8926062076189 IErMin= 3 ErrMin= 1.50D-03
ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-05 BMatP= 1.92D-03
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02
Coeff-Com: -0.170D-01 0.154D+00 0.863D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.168D-01 0.151D+00 0.865D+00
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=6.33D-05 MaxDP=1.40D-03 DE=-1.49D-03 OVMax= 4.36D-03
Cycle 4 Pass 1 IDiag 1:
E= -38.8927156901451 Delta-E= -0.000109482526 Rises=F Damp=F
DIIS: error= 2.92D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.8927156901451 IErMin= 4 ErrMin= 2.92D-04
ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 9.79D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.92D-03
Coeff-Com: 0.447D-02-0.580D-01-0.267D+00 0.132D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.446D-02-0.578D-01-0.266D+00 0.132D+01
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=2.28D-05 MaxDP=6.05D-04 DE=-1.09D-04 OVMax= 1.54D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.8927207472197 Delta-E= -0.000005057075 Rises=F Damp=F
DIIS: error= 7.20D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.8927207472197 IErMin= 5 ErrMin= 7.20D-05
ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-08 BMatP= 1.73D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01
Coeff: -0.823D-03 0.128D-01 0.588D-01-0.444D+00 0.137D+01
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=1.03D-05 MaxDP=3.61D-04 DE=-5.06D-06 OVMax= 5.01D-04
Cycle 6 Pass 1 IDiag 1:
E= -38.8927210383711 Delta-E= -0.000000291151 Rises=F Damp=F
DIIS: error= 7.39D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.8927210383711 IErMin= 6 ErrMin= 7.39D-06
ErrMax= 7.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-09 BMatP= 6.91D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01
Coeff: 0.112D-03-0.205D-02-0.100D-01 0.881D-01-0.382D+00 0.131D+01
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=1.46D-06 MaxDP=6.25D-05 DE=-2.91D-07 OVMax= 8.19D-05
Cycle 7 Pass 1 IDiag 1:
E= -38.8927210441789 Delta-E= -0.000000005808 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.8927210441789 IErMin= 7 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-11 BMatP= 1.21D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00
Coeff-Com: 0.132D+01
Coeff: -0.236D-04 0.449D-03 0.226D-02-0.210D-01 0.996D-01-0.402D+00
Coeff: 0.132D+01
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=1.26D-07 MaxDP=2.45D-06 DE=-5.81D-09 OVMax= 9.96D-06
Cycle 8 Pass 1 IDiag 1:
E= -38.8927210442842 Delta-E= -0.000000000105 Rises=F Damp=F
DIIS: error= 3.40D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.8927210442842 IErMin= 8 ErrMin= 3.40D-07
ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-12 BMatP= 2.21D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01
Coeff-Com: -0.427D+00 0.137D+01
Coeff: 0.163D-05-0.366D-04-0.196D-03 0.212D-02-0.130D-01 0.661D-01
Coeff: -0.427D+00 0.137D+01
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=3.62D-08 MaxDP=1.15D-06 DE=-1.05D-10 OVMax= 2.48D-06
Cycle 9 Pass 1 IDiag 1:
E= -38.8927210442902 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 4.28D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.8927210442902 IErMin= 9 ErrMin= 4.28D-08
ErrMax= 4.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-14 BMatP= 1.35D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03
Coeff-Com: 0.383D-01-0.280D+00 0.124D+01
Coeff: 0.485D-06-0.801D-05-0.363D-04 0.285D-03-0.625D-03 0.930D-03
Coeff: 0.383D-01-0.280D+00 0.124D+01
Gap= 0.424 Goal= None Shift= 0.000
RMSDP=7.07D-09 MaxDP=2.25D-07 DE=-6.03D-12 OVMax= 2.86D-07
SCF Done: E(ROHF) = -38.8927210443 A.U. after 9 cycles
NFock= 9 Conv=0.71D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 3.882123609594D+01 PE=-1.022921625875D+02 EE= 1.858865882163D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 22:13:01 2019, MaxMem= 13421772800 cpu: 18.5
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
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 2.29D-04
Largest core mixing into a valence orbital is 3.67D-05
Largest valence mixing into a core orbital is 2.29D-04
Largest core mixing into a valence orbital is 3.67D-05
Range of M.O.s used for correlation: 2 92
NBasis= 92 NAE= 4 NBE= 4 NFC= 1 NFV= 0
NROrb= 91 NOA= 3 NOB= 3 NVA= 88 NVB= 88
**** Warning!!: The largest alpha MO coefficient is 0.25457839D+02
**** Warning!!: The largest beta MO coefficient is 0.25457839D+02
Singles contribution to E2= -0.3485429657D-14
Leave Link 801 at Thu Apr 4 22:13:01 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= 3 LenV= 13421363660
LASXX= 282662 LTotXX= 282662 LenRXX= 577530
LTotAB= 294868 MaxLAS= 1034670 LenRXY= 0
NonZer= 860192 LenScr= 1769472 LnRSAI= 1034670
LnScr1= 2162688 LExtra= 0 Total= 5544360
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 3.
(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= 3 LenV= 13421363660
LASXX= 282662 LTotXX= 282662 LenRXX= 557230
LTotAB= 274568 MaxLAS= 1034670 LenRXY= 0
NonZer= 839892 LenScr= 1769472 LnRSAI= 1034670
LnScr1= 2162688 LExtra= 0 Total= 5524060
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.3762751429D-02 E2= -0.1045413251D-01
alpha-beta T2 = 0.4140965181D-01 E2= -0.1205128164D+00
beta-beta T2 = 0.3762751429D-02 E2= -0.1045413251D-01
ANorm= 0.1024175353D+01
E2 = -0.1414210814D+00 EUMP2 = -0.39034142125705D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.38892721044D+02 E(PMP2)= -0.39034142126D+02
Leave Link 804 at Thu Apr 4 22:13:02 2019, MaxMem= 13421772800 cpu: 13.4
(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= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.22941873D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.4020927D-02 conv= 1.00D-05.
RLE energy= -0.1383085778
E3= -0.19759325D-01 EROMP3= -0.39053901451D+02
E4(SDQ)= -0.32136599D-02 ROMP4(SDQ)= -0.39057115111D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.13823853 E(Corr)= -39.030959578
NORM(A)= 0.10228688D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.5980345D-01 conv= 1.00D-05.
RLE energy= -0.1411480471
DE(Corr)= -0.15756691 E(CORR)= -39.050287956 Delta=-1.93D-02
NORM(A)= 0.10240749D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.4490463D-01 conv= 1.00D-05.
RLE energy= -0.1490258014
DE(Corr)= -0.15832981 E(CORR)= -39.051050858 Delta=-7.63D-04
NORM(A)= 0.10282404D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.0152305D-01 conv= 1.00D-05.
RLE energy= -0.1650918510
DE(Corr)= -0.16070415 E(CORR)= -39.053425192 Delta=-2.37D-03
NORM(A)= 0.10407707D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.1363923D-02 conv= 1.00D-05.
RLE energy= -0.1642472014
DE(Corr)= -0.16598593 E(CORR)= -39.058706971 Delta=-5.28D-03
NORM(A)= 0.10409503D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.4120737D-02 conv= 1.00D-05.
RLE energy= -0.1666342796
DE(Corr)= -0.16581645 E(CORR)= -39.058537494 Delta= 1.69D-04
NORM(A)= 0.10437397D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.4874913D-03 conv= 1.00D-05.
RLE energy= -0.1666254061
DE(Corr)= -0.16662398 E(CORR)= -39.059345023 Delta=-8.08D-04
NORM(A)= 0.10438009D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 8.6974413D-04 conv= 1.00D-05.
RLE energy= -0.1666171130
DE(Corr)= -0.16662272 E(CORR)= -39.059343764 Delta= 1.26D-06
NORM(A)= 0.10437864D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.0516416D-04 conv= 1.00D-05.
RLE energy= -0.1666172758
DE(Corr)= -0.16661581 E(CORR)= -39.059336859 Delta= 6.90D-06
NORM(A)= 0.10437974D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.2498612D-04 conv= 1.00D-05.
RLE energy= -0.1666188601
DE(Corr)= -0.16661772 E(CORR)= -39.059338763 Delta=-1.90D-06
NORM(A)= 0.10438007D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.0575848D-05 conv= 1.00D-05.
RLE energy= -0.1666190167
DE(Corr)= -0.16661880 E(CORR)= -39.059339847 Delta=-1.08D-06
NORM(A)= 0.10438013D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.1463629D-05 conv= 1.00D-05.
RLE energy= -0.1666189976
DE(Corr)= -0.16661898 E(CORR)= -39.059340020 Delta=-1.73D-07
NORM(A)= 0.10438014D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.7337117D-06 conv= 1.00D-05.
RLE energy= -0.1666189368
DE(Corr)= -0.16661895 E(CORR)= -39.059339993 Delta= 2.71D-08
NORM(A)= 0.10438013D+01
CI/CC converged in 13 iterations to DelEn= 2.71D-08 Conv= 1.00D-07 ErrA1= 5.73D-06 Conv= 1.00D-05
Largest amplitude= 8.32D-02
Time for triples= 3744.61 seconds.
T4(CCSD)= -0.52166408D-02
T5(CCSD)= 0.91988167D-04
CCSD(T)= -0.39064464646D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 4036.5
(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)
Virtual (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
(A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2)
(B2) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2)
(A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (A2) (B1)
(A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (B2)
(B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B1)
(A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A1)
(A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2)
(B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985
Alpha virt. eigenvalues -- 0.02448 0.02853 0.04755 0.09465 0.12175
Alpha virt. eigenvalues -- 0.12920 0.14275 0.21858 0.24191 0.25815
Alpha virt. eigenvalues -- 0.26708 0.28059 0.33840 0.35303 0.37293
Alpha virt. eigenvalues -- 0.37827 0.39560 0.39935 0.41636 0.42819
Alpha virt. eigenvalues -- 0.62532 0.63448 0.63705 0.70141 0.81695
Alpha virt. eigenvalues -- 0.83248 0.84680 0.85042 0.93575 0.94755
Alpha virt. eigenvalues -- 0.95903 0.98430 1.02402 1.03207 1.06546
Alpha virt. eigenvalues -- 1.07911 1.10864 1.13212 1.16901 1.27372
Alpha virt. eigenvalues -- 1.28615 1.29890 1.32935 1.43975 1.44670
Alpha virt. eigenvalues -- 1.51975 1.53523 1.62073 1.69892 1.82745
Alpha virt. eigenvalues -- 1.95997 1.96123 2.05688 2.16748 2.82402
Alpha virt. eigenvalues -- 2.87262 2.92570 3.06568 3.22260 3.28218
Alpha virt. eigenvalues -- 3.34122 3.40631 3.47637 3.52179 3.56667
Alpha virt. eigenvalues -- 3.61564 3.64164 3.70281 3.73490 3.85738
Alpha virt. eigenvalues -- 3.96841 4.00359 4.18873 4.19741 4.33596
Alpha virt. eigenvalues -- 4.49707 4.55853 4.66808 4.84614 4.97965
Alpha virt. eigenvalues -- 5.01691 5.14640 5.22153 5.30863 5.56935
Alpha virt. eigenvalues -- 5.61647 6.50615 13.98867
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--V
Eigenvalues -- -11.29697 -0.89164 -0.55835 -0.39985 0.02448
1 1 C 1S 0.97916 -0.17448 0.00000 -0.08934 0.00000
2 2S -0.00879 0.44514 0.00000 0.24763 0.00000
3 3S 0.04061 0.10165 0.00000 0.06354 0.00000
4 4S 0.00701 0.32845 0.00000 0.32142 0.00000
5 5S 0.00057 0.01982 0.00000 0.04800 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17688
7 6PY 0.00000 0.00000 0.24076 0.00000 0.00000
8 6PZ -0.00286 -0.07148 0.00000 0.27014 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.25984
10 7PY 0.00000 0.00000 0.31926 0.00000 0.00000
11 7PZ 0.00192 -0.11475 0.00000 0.35689 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.35048
13 8PY 0.00000 0.00000 0.25762 0.00000 0.00000
14 8PZ -0.00016 -0.05383 0.00000 0.25872 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.61842
16 9PY 0.00000 0.00000 0.01841 0.00000 0.00000
17 9PZ 0.00002 -0.00023 0.00000 0.02516 0.00000
18 10D 0 0.00031 0.00466 0.00000 -0.00964 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00557
20 10D-1 0.00000 0.00000 -0.02565 0.00000 0.00000
21 10D+2 -0.00062 -0.01028 0.00000 0.00575 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00045 0.01163 0.00000 -0.02177 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01136
25 11D-1 0.00000 0.00000 -0.05957 0.00000 0.00000
26 11D+2 0.00008 -0.02281 0.00000 0.00735 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00037 0.00344 0.00000 -0.01842 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.10398
30 12D-1 0.00000 0.00000 -0.04190 0.00000 0.00000
31 12D+2 -0.00008 -0.00650 0.00000 -0.00020 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00019 0.00239 0.00000 -0.00281 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00290
35 13F-1 0.00000 0.00000 0.00160 0.00000 0.00000
36 13F+2 0.00034 0.00483 0.00000 0.00100 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 0.00192
39 13F-3 0.00000 0.00000 0.00040 0.00000 0.00000
40 14F 0 -0.00010 0.00133 0.00000 -0.00069 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00394
42 14F-1 0.00000 0.00000 0.00867 0.00000 0.00000
43 14F+2 -0.00050 0.00623 0.00000 0.00270 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 0.00153
46 14F-3 0.00000 0.00000 -0.00134 0.00000 0.00000
47 2 H 1S 0.00038 0.10940 0.14172 -0.06792 0.00000
48 2S 0.00126 0.10786 0.18729 -0.11946 0.00000
49 3S -0.00289 -0.02961 -0.05053 -0.06921 0.00000
50 4S -0.00010 -0.00260 -0.01466 -0.00280 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00638
52 5PY 0.00008 -0.00933 -0.00681 0.00676 0.00000
53 5PZ -0.00008 0.00644 0.00962 0.00125 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.01944
55 6PY -0.00019 0.00039 0.00470 0.00860 0.00000
56 6PZ -0.00034 -0.00284 0.00755 0.01083 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.06977
58 7PY 0.00066 0.01282 0.02081 -0.00317 0.00000
59 7PZ -0.00117 -0.01185 -0.02095 0.00154 0.00000
60 8D 0 -0.00011 -0.00022 0.00128 0.00187 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00131
62 8D-1 0.00036 -0.00183 -0.00272 0.00065 0.00000
63 8D+2 0.00012 -0.00088 -0.00032 0.00161 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00228
65 9D 0 -0.00026 -0.00032 0.00065 0.00188 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00174
67 9D-1 0.00025 0.00333 0.00124 -0.00315 0.00000
68 9D+2 0.00001 0.00288 0.00107 -0.00223 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00796
70 3 H 1S 0.00038 0.10940 -0.14172 -0.06792 0.00000
71 2S 0.00126 0.10786 -0.18729 -0.11946 0.00000
72 3S -0.00289 -0.02961 0.05053 -0.06921 0.00000
73 4S -0.00010 -0.00260 0.01466 -0.00280 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00638
75 5PY -0.00008 0.00933 -0.00681 -0.00676 0.00000
76 5PZ -0.00008 0.00644 -0.00962 0.00125 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.01944
78 6PY 0.00019 -0.00039 0.00470 -0.00860 0.00000
79 6PZ -0.00034 -0.00284 -0.00755 0.01083 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 -0.06977
81 7PY -0.00066 -0.01282 0.02081 0.00317 0.00000
82 7PZ -0.00117 -0.01185 0.02095 0.00154 0.00000
83 8D 0 -0.00011 -0.00022 -0.00128 0.00187 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00131
85 8D-1 -0.00036 0.00183 -0.00272 -0.00065 0.00000
86 8D+2 0.00012 -0.00088 0.00032 0.00161 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00228
88 9D 0 -0.00026 -0.00032 -0.00065 0.00188 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00174
90 9D-1 -0.00025 -0.00333 0.00124 0.00315 0.00000
91 9D+2 0.00001 0.00288 -0.00107 -0.00223 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00796
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.02853 0.04755 0.09465 0.12175 0.12920
1 1 C 1S -0.02326 0.00000 -0.01213 0.00000 0.00000
2 2S 0.06839 0.00000 0.01542 0.00000 0.00000
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4 4S 2.24623 0.00000 0.50045 0.00000 0.00000
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8 6PZ -0.01735 0.00000 0.06952 0.00000 0.00000
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13 8PY 0.00000 -1.42856 0.00000 0.00000 -2.88556
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26 11D+2 -0.08617 0.00000 0.00410 0.00000 0.00000
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31 12D+2 -0.18571 0.00000 0.04889 0.00000 0.00000
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36 13F+2 0.00589 0.00000 0.00109 0.00000 0.00000
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43 14F+2 0.04351 0.00000 0.01513 0.00000 0.00000
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46 14F-3 0.00000 0.01669 0.00000 0.00000 0.05129
47 2 H 1S 0.00901 -0.01218 -0.01282 0.00000 0.02234
48 2S -0.23890 0.22569 -0.09564 0.00000 0.42314
49 3S -1.60809 2.43406 -0.94987 0.00000 4.95830
50 4S -1.51580 4.89267 -0.63131 0.00000 5.48434
51 5PX 0.00000 0.00000 0.00000 -0.00715 0.00000
52 5PY -0.00278 0.00105 -0.00098 0.00000 -0.00240
53 5PZ 0.00179 -0.00177 -0.00127 0.00000 -0.00189
54 6PX 0.00000 0.00000 0.00000 -0.02117 0.00000
55 6PY 0.06897 -0.07743 0.07112 0.00000 -0.09717
56 6PZ -0.06545 0.06002 -0.00854 0.00000 0.09526
57 7PX 0.00000 0.00000 0.00000 -0.66310 0.00000
58 7PY 0.29698 -0.56113 0.27006 0.00000 -0.42285
59 7PZ -0.31040 0.46336 0.49293 0.00000 0.66779
60 8D 0 -0.00116 -0.00025 -0.00077 0.00000 -0.00018
61 8D+1 0.00000 0.00000 0.00000 -0.00098 0.00000
62 8D-1 0.00375 -0.00391 0.00407 0.00000 -0.00548
63 8D+2 0.00251 -0.00212 0.00372 0.00000 -0.00502
64 8D-2 0.00000 0.00000 0.00000 -0.00088 0.00000
65 9D 0 -0.00829 0.00125 0.03739 0.00000 0.01604
66 9D+1 0.00000 0.00000 0.00000 -0.02263 0.00000
67 9D-1 0.01475 -0.03038 -0.02676 0.00000 0.00382
68 9D+2 0.00549 -0.01432 0.01641 0.00000 0.05308
69 9D-2 0.00000 0.00000 0.00000 0.05606 0.00000
70 3 H 1S 0.00901 0.01218 -0.01282 0.00000 -0.02234
71 2S -0.23890 -0.22569 -0.09564 0.00000 -0.42314
72 3S -1.60809 -2.43406 -0.94987 0.00000 -4.95830
73 4S -1.51580 -4.89267 -0.63131 0.00000 -5.48434
74 5PX 0.00000 0.00000 0.00000 -0.00715 0.00000
75 5PY 0.00278 0.00105 0.00098 0.00000 -0.00240
76 5PZ 0.00179 0.00177 -0.00127 0.00000 0.00189
77 6PX 0.00000 0.00000 0.00000 -0.02117 0.00000
78 6PY -0.06897 -0.07743 -0.07112 0.00000 -0.09717
79 6PZ -0.06545 -0.06002 -0.00854 0.00000 -0.09526
80 7PX 0.00000 0.00000 0.00000 -0.66310 0.00000
81 7PY -0.29698 -0.56113 -0.27006 0.00000 -0.42285
82 7PZ -0.31040 -0.46336 0.49293 0.00000 -0.66779
83 8D 0 -0.00116 0.00025 -0.00077 0.00000 0.00018
84 8D+1 0.00000 0.00000 0.00000 -0.00098 0.00000
85 8D-1 -0.00375 -0.00391 -0.00407 0.00000 -0.00548
86 8D+2 0.00251 0.00212 0.00372 0.00000 0.00502
87 8D-2 0.00000 0.00000 0.00000 0.00088 0.00000
88 9D 0 -0.00829 -0.00125 0.03739 0.00000 -0.01604
89 9D+1 0.00000 0.00000 0.00000 -0.02263 0.00000
90 9D-1 -0.01475 -0.03038 0.02676 0.00000 0.00382
91 9D+2 0.00549 0.01432 0.01641 0.00000 -0.05308
92 9D-2 0.00000 0.00000 0.00000 -0.05606 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A1)--V (A2)--V
Eigenvalues -- 0.14275 0.21858 0.24191 0.25815 0.26708
1 1 C 1S 0.05665 0.00000 0.01924 0.00251 0.00000
2 2S -0.15518 0.00000 -0.04296 0.03749 0.00000
3 3S -0.08640 0.00000 -0.00770 0.03273 0.00000
4 4S 6.24020 0.00000 1.70686 2.19345 0.00000
5 5S 8.01469 0.00000 -1.06963 -1.89848 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.13908 0.00000 0.00000 0.00000
8 6PZ 0.03794 0.00000 0.04017 0.10047 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.26607 0.00000 0.00000 0.00000
11 7PZ -0.24282 0.00000 -0.08729 0.12727 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -3.81003 0.00000 0.00000 0.00000
14 8PZ -2.31964 0.00000 -1.21267 1.85318 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -1.14211 0.00000 0.00000 0.00000
17 9PZ -0.84624 0.00000 -0.02590 1.06462 0.00000
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21 10D+2 -0.00102 0.00000 -0.02266 -0.00203 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.03400
23 11D 0 0.03132 0.00000 0.13438 -0.23484 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.42595 0.00000 0.00000 0.00000
26 11D+2 -0.26971 0.00000 0.05266 -0.08329 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.25087
28 12D 0 -0.16715 0.00000 0.67681 -0.73339 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.75118 0.00000 0.00000 0.00000
31 12D+2 -0.56192 0.00000 0.22385 -0.64698 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.32060
33 13F 0 0.00491 0.00000 0.00554 0.00225 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 -0.02021 0.00000 0.00000 0.00000
36 13F+2 0.01808 0.00000 0.00511 0.00399 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00281
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.01522 0.00000 0.00000 0.00000
40 14F 0 0.07197 0.00000 -0.04447 0.04258 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 -0.08232 0.00000 0.00000 0.00000
43 14F+2 0.12485 0.00000 0.01427 -0.00258 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.12233
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.03284 0.00000 0.00000 0.00000
47 2 H 1S 0.01237 -0.03944 0.04558 0.01088 0.00000
48 2S -0.70692 0.68398 -0.13336 0.03392 0.00000
49 3S -4.81226 7.17322 0.05469 0.07453 0.00000
50 4S -2.00882 2.60851 0.08244 0.28967 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00672
52 5PY 0.00262 -0.00540 0.01231 0.00554 0.00000
53 5PZ -0.00248 0.00770 0.00173 -0.00280 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.11017
55 6PY 0.22694 -0.27258 0.05524 -0.07245 0.00000
56 6PZ -0.21970 0.21974 0.02370 -0.09800 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 1.64530
58 7PY 0.88785 -2.62862 1.40240 -0.24162 0.00000
59 7PZ -1.15994 1.97584 0.54026 -1.86665 0.00000
60 8D 0 -0.00284 0.00054 -0.00083 0.00209 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00428
62 8D-1 0.01322 -0.01400 -0.00014 0.00057 0.00000
63 8D+2 0.00905 -0.00478 0.00158 -0.00865 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00303
65 9D 0 -0.03709 0.01243 0.12743 -0.19582 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.13243
67 9D-1 0.04827 -0.14364 0.02829 0.10462 0.00000
68 9D+2 0.00842 -0.11443 0.10489 -0.00612 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21015
70 3 H 1S 0.01237 0.03944 0.04558 0.01088 0.00000
71 2S -0.70692 -0.68398 -0.13336 0.03392 0.00000
72 3S -4.81226 -7.17322 0.05469 0.07453 0.00000
73 4S -2.00882 -2.60851 0.08244 0.28967 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 -0.00672
75 5PY -0.00262 -0.00540 -0.01231 -0.00554 0.00000
76 5PZ -0.00248 -0.00770 0.00173 -0.00280 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 -0.11017
78 6PY -0.22694 -0.27258 -0.05524 0.07245 0.00000
79 6PZ -0.21970 -0.21974 0.02370 -0.09800 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 -1.64530
81 7PY -0.88785 -2.62862 -1.40240 0.24162 0.00000
82 7PZ -1.15994 -1.97584 0.54026 -1.86665 0.00000
83 8D 0 -0.00284 -0.00054 -0.00083 0.00209 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00428
85 8D-1 -0.01322 -0.01400 0.00014 -0.00057 0.00000
86 8D+2 0.00905 0.00478 0.00158 -0.00865 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00303
88 9D 0 -0.03709 -0.01243 0.12743 -0.19582 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.13243
90 9D-1 -0.04827 -0.14364 -0.02829 -0.10462 0.00000
91 9D+2 0.00842 0.11443 0.10489 -0.00612 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 -0.21015
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.28059 0.33840 0.35303 0.37293 0.37827
1 1 C 1S 0.00000 0.00000 -0.02968 0.00000 0.00000
2 2S 0.00000 0.00000 -0.03054 0.00000 0.00000
3 3S 0.00000 0.00000 -0.09154 0.00000 0.00000
4 4S 0.00000 0.00000 5.27392 0.00000 0.00000
5 5S 0.00000 0.00000 6.69374 0.00000 0.00000
6 6PX 0.07802 0.00000 0.00000 0.10508 0.00000
7 6PY 0.00000 0.03058 0.00000 0.00000 -0.00268
8 6PZ 0.00000 0.00000 -0.07610 0.00000 0.00000
9 7PX 0.22224 0.00000 0.00000 0.28093 0.00000
10 7PY 0.00000 0.08751 0.00000 0.00000 -0.05502
11 7PZ 0.00000 0.00000 -0.49456 0.00000 0.00000
12 8PX 2.11512 0.00000 0.00000 3.44345 0.00000
13 8PY 0.00000 4.67256 0.00000 0.00000 -3.62734
14 8PZ 0.00000 0.00000 -3.78858 0.00000 0.00000
15 9PX 0.52486 0.00000 0.00000 1.04607 0.00000
16 9PY 0.00000 3.08906 0.00000 0.00000 -1.52723
17 9PZ 0.00000 0.00000 -1.74977 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01991 0.00000 0.00000
19 10D+1 0.03049 0.00000 0.00000 -0.01313 0.00000
20 10D-1 0.00000 -0.00785 0.00000 0.00000 -0.00243
21 10D+2 0.00000 0.00000 -0.01847 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.05277 0.00000 0.00000
24 11D+1 -0.21272 0.00000 0.00000 -0.16825 0.00000
25 11D-1 0.00000 -0.20455 0.00000 0.00000 0.60836
26 11D+2 0.00000 0.00000 -0.32039 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 1.38116 0.00000 0.00000
29 12D+1 -0.03367 0.00000 0.00000 -2.32220 0.00000
30 12D-1 0.00000 -1.71157 0.00000 0.00000 3.21860
31 12D+2 0.00000 0.00000 -1.34323 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.02270 0.00000 0.00000
34 13F+1 0.00474 0.00000 0.00000 -0.01838 0.00000
35 13F-1 0.00000 0.00593 0.00000 0.00000 0.00871
36 13F+2 0.00000 0.00000 0.01350 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00855 0.00000 0.00000 0.01023 0.00000
39 13F-3 0.00000 0.00760 0.00000 0.00000 0.00518
40 14F 0 0.00000 0.00000 0.00057 0.00000 0.00000
41 14F+1 -0.01549 0.00000 0.00000 0.16683 0.00000
42 14F-1 0.00000 -0.01878 0.00000 0.00000 -0.45255
43 14F+2 0.00000 0.00000 0.26706 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.12156 0.00000 0.00000 -0.13226 0.00000
46 14F-3 0.00000 -0.14110 0.00000 0.00000 0.02570
47 2 H 1S 0.00000 0.04628 0.03149 0.00000 -0.02842
48 2S 0.00000 -0.40461 -1.09725 0.00000 0.93966
49 3S 0.00000 -3.91532 -5.35237 0.00000 8.07229
50 4S 0.00000 -2.55694 -1.06731 0.00000 1.36717
51 5PX -0.00152 0.00000 0.00000 0.01781 0.00000
52 5PY 0.00000 0.00922 -0.00782 0.00000 0.00485
53 5PZ 0.00000 0.00487 -0.00138 0.00000 0.00831
54 6PX -0.09994 0.00000 0.00000 -0.18665 0.00000
55 6PY 0.00000 -0.07859 0.29397 0.00000 -0.31790
56 6PZ 0.00000 -0.13646 -0.22060 0.00000 -0.01802
57 7PX -1.51360 0.00000 0.00000 -2.65406 0.00000
58 7PY 0.00000 -1.85046 0.32684 0.00000 -1.88419
59 7PZ 0.00000 -1.67075 0.61958 0.00000 -1.21831
60 8D 0 0.00000 0.00461 -0.00511 0.00000 0.00241
61 8D+1 0.00390 0.00000 0.00000 0.00212 0.00000
62 8D-1 0.00000 -0.00201 0.02375 0.00000 -0.01146
63 8D+2 0.00000 0.01142 0.01075 0.00000 -0.00029
64 8D-2 0.00139 0.00000 0.00000 -0.00794 0.00000
65 9D 0 0.00000 -0.21993 -0.02196 0.00000 -0.30207
66 9D+1 -0.17783 0.00000 0.00000 -0.11653 0.00000
67 9D-1 0.00000 -0.01665 -0.10736 0.00000 0.16961
68 9D+2 0.00000 -0.28952 0.00181 0.00000 -0.06214
69 9D-2 0.13499 0.00000 0.00000 0.26369 0.00000
70 3 H 1S 0.00000 -0.04628 0.03149 0.00000 0.02842
71 2S 0.00000 0.40461 -1.09725 0.00000 -0.93966
72 3S 0.00000 3.91532 -5.35237 0.00000 -8.07229
73 4S 0.00000 2.55694 -1.06731 0.00000 -1.36717
74 5PX -0.00152 0.00000 0.00000 0.01781 0.00000
75 5PY 0.00000 0.00922 0.00782 0.00000 0.00485
76 5PZ 0.00000 -0.00487 -0.00138 0.00000 -0.00831
77 6PX -0.09994 0.00000 0.00000 -0.18665 0.00000
78 6PY 0.00000 -0.07859 -0.29397 0.00000 -0.31790
79 6PZ 0.00000 0.13646 -0.22060 0.00000 0.01802
80 7PX -1.51360 0.00000 0.00000 -2.65406 0.00000
81 7PY 0.00000 -1.85046 -0.32684 0.00000 -1.88419
82 7PZ 0.00000 1.67075 0.61958 0.00000 1.21831
83 8D 0 0.00000 -0.00461 -0.00511 0.00000 -0.00241
84 8D+1 0.00390 0.00000 0.00000 0.00212 0.00000
85 8D-1 0.00000 -0.00201 -0.02375 0.00000 -0.01146
86 8D+2 0.00000 -0.01142 0.01075 0.00000 0.00029
87 8D-2 -0.00139 0.00000 0.00000 0.00794 0.00000
88 9D 0 0.00000 0.21993 -0.02196 0.00000 0.30207
89 9D+1 -0.17783 0.00000 0.00000 -0.11653 0.00000
90 9D-1 0.00000 -0.01665 0.10736 0.00000 0.16961
91 9D+2 0.00000 0.28952 0.00181 0.00000 0.06214
92 9D-2 -0.13499 0.00000 0.00000 -0.26369 0.00000
21 22 23 24 25
(A2)--V (A1)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.39560 0.39935 0.41636 0.42819 0.62532
1 1 C 1S 0.00000 -0.05205 -0.06173 0.00000 0.00000
2 2S 0.00000 0.28990 0.16234 0.00000 0.00000
3 3S 0.00000 0.07859 -0.02165 0.00000 0.00000
4 4S 0.00000 13.33358 10.42332 0.00000 0.00000
5 5S 0.00000 4.63443 5.41273 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.17085 0.05887
8 6PZ 0.00000 -0.05362 0.02456 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -1.08160 0.39256
11 7PZ 0.00000 -0.59548 -0.35597 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -10.61390 5.88287
14 8PZ 0.00000 -3.90631 -1.03152 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -2.14457 1.09052
17 9PZ 0.00000 -0.48331 0.12486 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.01016 0.04644
21 10D+2 0.00000 0.00170 -0.00073 0.00000 0.00000
22 10D-2 -0.00604 0.00000 0.00000 0.00000 0.00000
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24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.75462 -0.58281
26 11D+2 0.00000 -0.14179 -0.52247 0.00000 0.00000
27 11D-2 -0.26707 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.76581 -2.74976 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 1.61741 -2.59589
31 12D+2 0.00000 0.88548 -2.27038 0.00000 0.00000
32 12D-2 -2.93408 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.01376 -0.00245 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 -0.02711 0.00784
36 13F+2 0.00000 0.03160 0.02121 0.00000 0.00000
37 13F-2 -0.01901 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 0.01846 -0.01508
40 14F 0 0.00000 -0.06350 0.32834 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 -0.07944 0.31793
43 14F+2 0.00000 -0.05424 0.26644 0.00000 0.00000
44 14F-2 0.31340 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 0.07186 -0.09180
47 2 H 1S 0.00000 -0.00187 -0.00494 0.02049 -0.07213
48 2S 0.00000 -0.47806 -1.14634 1.18835 -2.43181
49 3S 0.00000 -7.41014 -6.77257 20.30951 -3.83396
50 4S 0.00000 -0.97071 -0.87861 2.96005 -1.04054
51 5PX -0.01946 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.01760 0.00865 0.01414 0.03722
53 5PZ 0.00000 0.00364 0.02119 -0.01995 -0.01984
54 6PX 0.27000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.34030 0.12965 -0.53196 0.11485
56 6PZ 0.00000 -0.17393 -0.48738 0.46002 0.00286
57 7PX 3.05286 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 3.24813 -0.41996 -5.76140 -0.69100
59 7PZ 0.00000 -1.67014 -3.25297 3.90584 -0.57345
60 8D 0 0.00000 -0.00427 -0.00406 0.00010 0.00989
61 8D+1 -0.00681 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00654 0.01813 -0.02659 0.01042
63 8D+2 0.00000 0.01038 0.00481 -0.01108 0.00642
64 8D-2 0.00116 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.06253 -0.23026 0.01903 -0.05151
66 9D+1 0.25973 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.22465 0.12117 -0.26004 -0.01050
68 9D+2 0.00000 0.16457 -0.11651 -0.20214 -0.16319
69 9D-2 -0.24069 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 -0.00187 -0.00494 -0.02049 0.07213
71 2S 0.00000 -0.47806 -1.14634 -1.18835 2.43181
72 3S 0.00000 -7.41014 -6.77257 -20.30951 3.83396
73 4S 0.00000 -0.97071 -0.87861 -2.96005 1.04054
74 5PX 0.01946 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.01760 -0.00865 0.01414 0.03722
76 5PZ 0.00000 0.00364 0.02119 0.01995 0.01984
77 6PX -0.27000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 -0.34030 -0.12965 -0.53196 0.11485
79 6PZ 0.00000 -0.17393 -0.48738 -0.46002 -0.00286
80 7PX -3.05286 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 -3.24813 0.41996 -5.76140 -0.69100
82 7PZ 0.00000 -1.67014 -3.25297 -3.90584 0.57345
83 8D 0 0.00000 -0.00427 -0.00406 -0.00010 -0.00989
84 8D+1 0.00681 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 -0.00654 -0.01813 -0.02659 0.01042
86 8D+2 0.00000 0.01038 0.00481 0.01108 -0.00642
87 8D-2 0.00116 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.06253 -0.23026 -0.01903 0.05151
89 9D+1 -0.25973 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.22465 -0.12117 -0.26004 -0.01050
91 9D+2 0.00000 0.16457 -0.11651 0.20214 0.16319
92 9D-2 -0.24069 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(A1)--V (B1)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.63448 0.63705 0.70141 0.81695 0.83248
1 1 C 1S 0.05741 0.00000 0.02422 0.00000 0.00021
2 2S -0.03780 0.00000 -0.11972 0.00000 -0.04131
3 3S 0.15943 0.00000 -0.13625 0.00000 -0.09335
4 4S -5.41283 0.00000 5.36927 0.00000 2.80432
5 5S -3.35817 0.00000 4.24572 0.00000 0.83987
6 6PX 0.00000 -0.27115 0.00000 0.00767 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.18241 0.00000 0.22959 0.00000 -0.04507
9 7PX 0.00000 -0.55091 0.00000 0.22401 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.12368 0.00000 0.07159 0.00000 -0.08551
12 8PX 0.00000 4.63574 0.00000 -0.45685 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 7.25904 0.00000 -3.54762 0.00000 -0.23526
15 9PX 0.00000 0.04935 0.00000 -0.02481 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.69079 0.00000 -0.75673 0.00000 0.04228
18 10D 0 0.02804 0.00000 -0.01022 0.00000 0.01236
19 10D+1 0.00000 0.03088 0.00000 -0.01966 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.01297 0.00000 -0.01327 0.00000 0.02433
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.59170 0.00000 0.19024 0.00000 -0.64930
24 11D+1 0.00000 -0.45784 0.00000 -0.06260 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.32211 0.00000 -0.61522 0.00000 -0.69440
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -2.26866 0.00000 0.55544 0.00000 0.15045
29 12D+1 0.00000 -1.23335 0.00000 0.87548 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.12894 0.00000 0.05416 0.00000 -0.83172
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00281 0.00000 0.00599 0.00000 0.03170
34 13F+1 0.00000 0.01761 0.00000 0.01152 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.03442 0.00000 0.04127 0.00000 0.03825
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.01465 0.00000 0.02583 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.02002 0.00000 0.04425 0.00000 0.02079
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42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 -0.35146 0.00000 0.17065 0.00000 0.13556
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 -0.21136 0.00000 -0.28076 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00336 0.00000 0.11033 0.00000 0.01247
48 2S 2.44203 0.00000 -0.31502 0.00000 -1.02027
49 3S 3.19085 0.00000 -4.57405 0.00000 -1.28338
50 4S 0.47488 0.00000 -0.60834 0.00000 -0.09076
51 5PX 0.00000 0.03806 0.00000 -0.00803 0.00000
52 5PY -0.00797 0.00000 -0.01204 0.00000 0.00170
53 5PZ 0.03502 0.00000 -0.00630 0.00000 -0.01763
54 6PX 0.00000 -0.47352 0.00000 0.12258 0.00000
55 6PY -0.44864 0.00000 0.60708 0.00000 0.28547
56 6PZ 0.06532 0.00000 -0.24607 0.00000 -0.07979
57 7PX 0.00000 -1.98252 0.00000 0.18553 0.00000
58 7PY -1.25085 0.00000 0.51771 0.00000 -0.59365
59 7PZ -1.89848 0.00000 0.08868 0.00000 -0.71284
60 8D 0 0.00021 0.00000 -0.00448 0.00000 0.01085
61 8D+1 0.00000 0.00299 0.00000 0.03454 0.00000
62 8D-1 -0.02490 0.00000 0.02127 0.00000 0.02805
63 8D+2 -0.02158 0.00000 0.02985 0.00000 -0.01202
64 8D-2 0.00000 0.00833 0.00000 0.01978 0.00000
65 9D 0 -0.26823 0.00000 0.04765 0.00000 -0.80043
66 9D+1 0.00000 -0.37826 0.00000 -0.75168 0.00000
67 9D-1 0.27769 0.00000 -0.14054 0.00000 -0.23722
68 9D+2 -0.13911 0.00000 -0.15025 0.00000 0.06006
69 9D-2 0.00000 0.32848 0.00000 -0.43909 0.00000
70 3 H 1S -0.00336 0.00000 0.11033 0.00000 0.01247
71 2S 2.44203 0.00000 -0.31502 0.00000 -1.02027
72 3S 3.19085 0.00000 -4.57405 0.00000 -1.28338
73 4S 0.47488 0.00000 -0.60834 0.00000 -0.09076
74 5PX 0.00000 0.03806 0.00000 -0.00803 0.00000
75 5PY 0.00797 0.00000 0.01204 0.00000 -0.00170
76 5PZ 0.03502 0.00000 -0.00630 0.00000 -0.01763
77 6PX 0.00000 -0.47352 0.00000 0.12258 0.00000
78 6PY 0.44864 0.00000 -0.60708 0.00000 -0.28547
79 6PZ 0.06532 0.00000 -0.24607 0.00000 -0.07979
80 7PX 0.00000 -1.98252 0.00000 0.18553 0.00000
81 7PY 1.25085 0.00000 -0.51771 0.00000 0.59365
82 7PZ -1.89848 0.00000 0.08868 0.00000 -0.71284
83 8D 0 0.00021 0.00000 -0.00448 0.00000 0.01085
84 8D+1 0.00000 0.00299 0.00000 0.03454 0.00000
85 8D-1 0.02490 0.00000 -0.02127 0.00000 -0.02805
86 8D+2 -0.02158 0.00000 0.02985 0.00000 -0.01202
87 8D-2 0.00000 -0.00833 0.00000 -0.01978 0.00000
88 9D 0 -0.26823 0.00000 0.04765 0.00000 -0.80043
89 9D+1 0.00000 -0.37826 0.00000 -0.75168 0.00000
90 9D-1 -0.27769 0.00000 0.14054 0.00000 0.23722
91 9D+2 -0.13911 0.00000 -0.15025 0.00000 0.06006
92 9D-2 0.00000 -0.32848 0.00000 0.43909 0.00000
31 32 33 34 35
(B2)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.84680 0.85042 0.93575 0.94755 0.95903
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.13689
2 2S 0.00000 0.00000 0.00000 0.00000 -0.37856
3 3S 0.00000 0.00000 0.00000 0.00000 -0.22792
4 4S 0.00000 0.00000 0.00000 0.00000 25.45784
5 5S 0.00000 0.00000 0.00000 0.00000 5.98850
6 6PX 0.00000 0.00000 -0.06515 0.00000 0.00000
7 6PY 0.29309 0.00000 0.00000 0.13614 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.14215
9 7PX 0.00000 0.00000 0.65176 0.00000 0.00000
10 7PY -0.27022 0.00000 0.00000 -0.44389 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.65491
12 8PX 0.00000 0.00000 2.35576 0.00000 0.00000
13 8PY -15.96632 0.00000 0.00000 -8.61359 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -6.04943
15 9PX 0.00000 0.00000 0.43026 0.00000 0.00000
16 9PY -2.48430 0.00000 0.00000 -0.85420 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.59678
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.02315
19 10D+1 0.00000 0.00000 0.03692 0.00000 0.00000
20 10D-1 -0.00860 0.00000 0.00000 -0.03326 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.03664
22 10D-2 0.00000 0.04513 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.01973
24 11D+1 0.00000 0.00000 -0.98060 0.00000 0.00000
25 11D-1 1.10804 0.00000 0.00000 2.00032 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.92940
27 11D-2 0.00000 -1.27353 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.37408
29 12D+1 0.00000 0.00000 -0.56181 0.00000 0.00000
30 12D-1 3.17826 0.00000 0.00000 2.95138 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 -1.23905
32 12D-2 0.00000 -0.38267 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.05318
34 13F+1 0.00000 0.00000 0.00771 0.00000 0.00000
35 13F-1 -0.04039 0.00000 0.00000 -0.04379 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.08871
37 13F-2 0.00000 0.01413 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.02132 0.00000 0.00000
39 13F-3 0.02487 0.00000 0.00000 0.04231 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.17086
41 14F+1 0.00000 0.00000 0.15637 0.00000 0.00000
42 14F-1 0.05199 0.00000 0.00000 -1.11996 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.44277
44 14F-2 0.00000 0.50002 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.36372 0.00000 0.00000
46 14F-3 0.31863 0.00000 0.00000 -0.07897 0.00000
47 2 H 1S -0.04355 0.00000 0.00000 -0.02218 0.09118
48 2S 1.70359 0.00000 0.00000 3.07614 -2.86587
49 3S 20.50455 0.00000 0.00000 14.41909 -12.69560
50 4S 2.24531 0.00000 0.00000 0.92722 -0.93168
51 5PX 0.00000 -0.01250 -0.00420 0.00000 0.00000
52 5PY -0.03023 0.00000 0.00000 0.01835 0.00424
53 5PZ -0.02419 0.00000 0.00000 0.03786 0.01733
54 6PX 0.00000 0.23159 -0.00047 0.00000 0.00000
55 6PY -0.42705 0.00000 0.00000 -1.24092 1.00205
56 6PZ 0.80052 0.00000 0.00000 0.33685 -1.20793
57 7PX 0.00000 1.62296 -1.54065 0.00000 0.00000
58 7PY -2.78718 0.00000 0.00000 -3.92211 2.68113
59 7PZ 3.97118 0.00000 0.00000 0.28674 -3.04261
60 8D 0 -0.00643 0.00000 0.00000 0.01407 -0.01548
61 8D+1 0.00000 0.01711 -0.00843 0.00000 0.00000
62 8D-1 -0.03462 0.00000 0.00000 -0.05030 0.06532
63 8D+2 -0.03179 0.00000 0.00000 -0.01165 0.03084
64 8D-2 0.00000 0.00977 -0.01013 0.00000 0.00000
65 9D 0 0.52762 0.00000 0.00000 -1.19101 -0.21808
66 9D+1 0.00000 0.50103 -0.33835 0.00000 0.00000
67 9D-1 -0.05621 0.00000 0.00000 0.24462 0.59662
68 9D+2 0.49421 0.00000 0.00000 -0.49872 0.39269
69 9D-2 0.00000 -0.95074 0.82541 0.00000 0.00000
70 3 H 1S 0.04355 0.00000 0.00000 0.02218 0.09118
71 2S -1.70359 0.00000 0.00000 -3.07614 -2.86587
72 3S -20.50455 0.00000 0.00000 -14.41909 -12.69560
73 4S -2.24531 0.00000 0.00000 -0.92722 -0.93168
74 5PX 0.00000 0.01250 -0.00420 0.00000 0.00000
75 5PY -0.03023 0.00000 0.00000 0.01835 -0.00424
76 5PZ 0.02419 0.00000 0.00000 -0.03786 0.01733
77 6PX 0.00000 -0.23159 -0.00047 0.00000 0.00000
78 6PY -0.42705 0.00000 0.00000 -1.24092 -1.00205
79 6PZ -0.80052 0.00000 0.00000 -0.33685 -1.20793
80 7PX 0.00000 -1.62296 -1.54065 0.00000 0.00000
81 7PY -2.78718 0.00000 0.00000 -3.92211 -2.68113
82 7PZ -3.97118 0.00000 0.00000 -0.28674 -3.04261
83 8D 0 0.00643 0.00000 0.00000 -0.01407 -0.01548
84 8D+1 0.00000 -0.01711 -0.00843 0.00000 0.00000
85 8D-1 -0.03462 0.00000 0.00000 -0.05030 -0.06532
86 8D+2 0.03179 0.00000 0.00000 0.01165 0.03084
87 8D-2 0.00000 0.00977 0.01013 0.00000 0.00000
88 9D 0 -0.52762 0.00000 0.00000 1.19101 -0.21808
89 9D+1 0.00000 -0.50103 -0.33835 0.00000 0.00000
90 9D-1 -0.05621 0.00000 0.00000 0.24462 -0.59662
91 9D+2 -0.49421 0.00000 0.00000 0.49872 0.39269
92 9D-2 0.00000 -0.95074 -0.82541 0.00000 0.00000
36 37 38 39 40
(B2)--V (A2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 0.98430 1.02402 1.03207 1.06546 1.07911
1 1 C 1S 0.00000 0.00000 0.02247 0.00000 -0.02539
2 2S 0.00000 0.00000 0.28363 0.00000 -0.22004
3 3S 0.00000 0.00000 0.20186 0.00000 -0.31319
4 4S 0.00000 0.00000 -0.03333 0.00000 8.76623
5 5S 0.00000 0.00000 -1.08204 0.00000 2.27546
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.15080 0.00000 0.00000 0.13255 0.00000
8 6PZ 0.00000 0.00000 -0.00779 0.00000 -0.00230
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -1.13047 0.00000 0.00000 -1.51837 0.00000
11 7PZ 0.00000 0.00000 0.50744 0.00000 -0.13495
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -5.11395 0.00000 0.00000 0.43946 0.00000
14 8PZ 0.00000 0.00000 -0.19110 0.00000 -1.71053
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.03788 0.00000 0.00000 -0.27890 0.00000
17 9PZ 0.00000 0.00000 0.21490 0.00000 -0.16632
18 10D 0 0.00000 0.00000 0.00764 0.00000 0.07762
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.07590 0.00000 0.00000 0.05119 0.00000
21 10D+2 0.00000 0.00000 0.00220 0.00000 0.04509
22 10D-2 0.00000 0.05507 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.51314 0.00000 -1.14142
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.86560 0.00000 0.00000 1.08907 0.00000
26 11D+2 0.00000 0.00000 -0.03402 0.00000 -1.16931
27 11D-2 0.00000 -0.48567 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.80785 0.00000 -0.79830
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 -0.15977 0.00000 0.00000 -0.12167 0.00000
31 12D+2 0.00000 0.00000 1.35336 0.00000 -1.34914
32 12D-2 0.00000 -1.95676 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.01905 0.00000 0.02491
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 -0.05068 0.00000 0.00000 -0.05263 0.00000
36 13F+2 0.00000 0.00000 -0.01622 0.00000 0.01902
37 13F-2 0.00000 -0.01050 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.04437 0.00000 0.00000 0.01722 0.00000
40 14F 0 0.00000 0.00000 0.08210 0.00000 0.91578
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.02621 0.00000 0.00000 -0.21544 0.00000
43 14F+2 0.00000 0.00000 -0.26219 0.00000 1.00553
44 14F-2 0.00000 0.59033 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00219 0.00000 0.00000 -0.02036 0.00000
47 2 H 1S -0.08625 0.00000 -0.01117 -0.07378 0.00777
48 2S 1.22787 0.00000 0.38962 1.75605 -3.15086
49 3S 10.78564 0.00000 0.56379 -0.04038 -3.75892
50 4S 0.62234 0.00000 0.08810 0.57964 -0.25998
51 5PX 0.00000 -0.03762 0.00000 0.00000 0.00000
52 5PY 0.01375 0.00000 -0.02346 0.01191 0.02089
53 5PZ -0.00851 0.00000 -0.01180 0.00619 0.01698
54 6PX 0.00000 0.64450 0.00000 0.00000 0.00000
55 6PY -0.67134 0.00000 -0.07522 -0.87656 0.11075
56 6PZ 0.64895 0.00000 0.44087 0.42078 -1.21387
57 7PX 0.00000 2.03999 0.00000 0.00000 0.00000
58 7PY -3.96530 0.00000 1.03804 -0.30648 -0.83989
59 7PZ 2.28789 0.00000 0.03010 0.84444 -1.19964
60 8D 0 -0.01150 0.00000 -0.00854 0.02470 -0.03241
61 8D+1 0.00000 -0.02979 0.00000 0.00000 0.00000
62 8D-1 -0.04959 0.00000 -0.04976 -0.00523 0.03326
63 8D+2 0.00848 0.00000 -0.00303 -0.03685 0.02258
64 8D-2 0.00000 -0.01667 0.00000 0.00000 0.00000
65 9D 0 0.40974 0.00000 0.05333 -0.45295 -0.82972
66 9D+1 0.00000 1.16405 0.00000 0.00000 0.00000
67 9D-1 -0.44022 0.00000 0.72146 -1.47583 0.14147
68 9D+2 -1.02378 0.00000 -0.25591 -0.16005 -1.16267
69 9D-2 0.00000 -0.30658 0.00000 0.00000 0.00000
70 3 H 1S 0.08625 0.00000 -0.01117 0.07378 0.00777
71 2S -1.22787 0.00000 0.38962 -1.75605 -3.15086
72 3S -10.78564 0.00000 0.56379 0.04038 -3.75892
73 4S -0.62234 0.00000 0.08810 -0.57964 -0.25998
74 5PX 0.00000 0.03762 0.00000 0.00000 0.00000
75 5PY 0.01375 0.00000 0.02346 0.01191 -0.02089
76 5PZ 0.00851 0.00000 -0.01180 -0.00619 0.01698
77 6PX 0.00000 -0.64450 0.00000 0.00000 0.00000
78 6PY -0.67134 0.00000 0.07522 -0.87656 -0.11075
79 6PZ -0.64895 0.00000 0.44087 -0.42078 -1.21387
80 7PX 0.00000 -2.03999 0.00000 0.00000 0.00000
81 7PY -3.96530 0.00000 -1.03804 -0.30648 0.83989
82 7PZ -2.28789 0.00000 0.03010 -0.84444 -1.19964
83 8D 0 0.01150 0.00000 -0.00854 -0.02470 -0.03241
84 8D+1 0.00000 0.02979 0.00000 0.00000 0.00000
85 8D-1 -0.04959 0.00000 0.04976 -0.00523 -0.03326
86 8D+2 -0.00848 0.00000 -0.00303 0.03685 0.02258
87 8D-2 0.00000 -0.01667 0.00000 0.00000 0.00000
88 9D 0 -0.40974 0.00000 0.05333 0.45295 -0.82972
89 9D+1 0.00000 -1.16405 0.00000 0.00000 0.00000
90 9D-1 -0.44022 0.00000 -0.72146 -1.47583 -0.14147
91 9D+2 1.02378 0.00000 -0.25591 0.16005 -1.16267
92 9D-2 0.00000 -0.30658 0.00000 0.00000 0.00000
41 42 43 44 45
(B1)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 1.10864 1.13212 1.16901 1.27372 1.28615
1 1 C 1S 0.00000 0.02529 0.00000 0.00000 -0.00875
2 2S 0.00000 0.20690 0.00000 0.00000 -0.42174
3 3S 0.00000 0.13617 0.00000 0.00000 -0.39175
4 4S 0.00000 0.28022 0.00000 0.00000 9.01581
5 5S 0.00000 -1.13680 0.00000 0.00000 2.11868
6 6PX 0.01461 0.00000 0.00000 0.07712 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00628 0.00000 0.00000 -0.04133
9 7PX 0.72849 0.00000 0.00000 0.80321 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.55271 0.00000 0.00000 -1.16503
12 8PX 2.91139 0.00000 0.00000 0.30093 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 3.24741 0.00000 0.00000 -3.11111
15 9PX 0.41515 0.00000 0.00000 -0.02193 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.71207 0.00000 0.00000 -0.31211
18 10D 0 0.00000 0.02540 0.00000 0.00000 0.02116
19 10D+1 0.01643 0.00000 0.00000 0.00919 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.03485 0.00000 0.00000 -0.05598
22 10D-2 0.00000 0.00000 -0.01168 0.00000 0.00000
23 11D 0 0.00000 0.14624 0.00000 0.00000 -0.02860
24 11D+1 0.40395 0.00000 0.00000 -0.19949 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -0.62819 0.00000 0.00000 -0.44671
27 11D-2 0.00000 0.00000 -0.34345 0.00000 0.00000
28 12D 0 0.00000 -1.93341 0.00000 0.00000 0.06284
29 12D+1 -1.34909 0.00000 0.00000 0.22671 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 -0.35597 0.00000 0.00000 -0.04957
32 12D-2 0.00000 0.00000 0.37522 0.00000 0.00000
33 13F 0 0.00000 -0.05461 0.00000 0.00000 0.01347
34 13F+1 -0.06289 0.00000 0.00000 0.05803 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.03078 0.00000 0.00000 0.21224
37 13F-2 0.00000 0.00000 0.02544 0.00000 0.00000
38 13F+3 0.02261 0.00000 0.00000 -0.09971 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.52441 0.00000 0.00000 0.39963
41 14F+1 0.49032 0.00000 0.00000 -0.55600 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 -0.31898 0.00000 0.00000 -0.87729
44 14F-2 0.00000 0.00000 -0.44552 0.00000 0.00000
45 14F+3 -0.41053 0.00000 0.00000 0.94781 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00656 0.00000 0.00000 -0.01748
48 2S 0.00000 0.43965 0.00000 0.00000 -1.63618
49 3S 0.00000 0.38212 0.00000 0.00000 -4.28752
50 4S 0.00000 0.13428 0.00000 0.00000 -0.26260
51 5PX 0.02861 0.00000 0.03405 -0.00431 0.00000
52 5PY 0.00000 0.01627 0.00000 0.00000 0.01369
53 5PZ 0.00000 0.01600 0.00000 0.00000 -0.01846
54 6PX -0.43786 0.00000 -0.53771 0.12673 0.00000
55 6PY 0.00000 -0.48061 0.00000 0.00000 0.88387
56 6PZ 0.00000 -0.24887 0.00000 0.00000 -0.65995
57 7PX -1.68868 0.00000 -0.82001 -0.22366 0.00000
58 7PY 0.00000 -0.59679 0.00000 0.00000 0.59792
59 7PZ 0.00000 -1.89691 0.00000 0.00000 -0.40584
60 8D 0 0.00000 0.01508 0.00000 0.00000 -0.02286
61 8D+1 0.02167 0.00000 -0.02215 0.01780 0.00000
62 8D-1 0.00000 -0.01626 0.00000 0.00000 0.09526
63 8D+2 0.00000 -0.02629 0.00000 0.00000 0.07315
64 8D-2 -0.01190 0.00000 -0.04669 -0.01302 0.00000
65 9D 0 0.00000 -0.69750 0.00000 0.00000 0.30696
66 9D+1 -0.58510 0.00000 0.30729 -0.55041 0.00000
67 9D-1 0.00000 0.30909 0.00000 0.00000 -0.30431
68 9D+2 0.00000 -0.03943 0.00000 0.00000 -0.66409
69 9D-2 0.58963 0.00000 1.18093 0.59227 0.00000
70 3 H 1S 0.00000 0.00656 0.00000 0.00000 -0.01748
71 2S 0.00000 0.43965 0.00000 0.00000 -1.63618
72 3S 0.00000 0.38212 0.00000 0.00000 -4.28752
73 4S 0.00000 0.13428 0.00000 0.00000 -0.26260
74 5PX 0.02861 0.00000 -0.03405 -0.00431 0.00000
75 5PY 0.00000 -0.01627 0.00000 0.00000 -0.01369
76 5PZ 0.00000 0.01600 0.00000 0.00000 -0.01846
77 6PX -0.43786 0.00000 0.53771 0.12673 0.00000
78 6PY 0.00000 0.48061 0.00000 0.00000 -0.88387
79 6PZ 0.00000 -0.24887 0.00000 0.00000 -0.65995
80 7PX -1.68868 0.00000 0.82001 -0.22366 0.00000
81 7PY 0.00000 0.59679 0.00000 0.00000 -0.59792
82 7PZ 0.00000 -1.89691 0.00000 0.00000 -0.40584
83 8D 0 0.00000 0.01508 0.00000 0.00000 -0.02286
84 8D+1 0.02167 0.00000 0.02215 0.01780 0.00000
85 8D-1 0.00000 0.01626 0.00000 0.00000 -0.09526
86 8D+2 0.00000 -0.02629 0.00000 0.00000 0.07315
87 8D-2 0.01190 0.00000 -0.04669 0.01302 0.00000
88 9D 0 0.00000 -0.69750 0.00000 0.00000 0.30696
89 9D+1 -0.58510 0.00000 -0.30729 -0.55041 0.00000
90 9D-1 0.00000 -0.30909 0.00000 0.00000 0.30431
91 9D+2 0.00000 -0.03943 0.00000 0.00000 -0.66409
92 9D-2 -0.58963 0.00000 1.18093 -0.59227 0.00000
46 47 48 49 50
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 1.29890 1.32935 1.43975 1.44670 1.51975
1 1 C 1S 0.00000 0.00000 0.00571 0.00000 0.00000
2 2S 0.00000 0.00000 -0.05800 0.00000 0.00000
3 3S 0.00000 0.00000 -0.05721 0.00000 0.00000
4 4S 0.00000 0.00000 4.06003 0.00000 0.00000
5 5S 0.00000 0.00000 0.69686 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.06926 0.00000
7 6PY 0.02025 0.00000 0.00000 0.00000 0.02190
8 6PZ 0.00000 0.00000 -0.08805 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.29433 0.00000
10 7PY -0.68615 0.00000 0.00000 0.00000 1.01621
11 7PZ 0.00000 0.00000 -0.81658 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.43780 0.00000
13 8PY -1.85389 0.00000 0.00000 0.00000 0.52409
14 8PZ 0.00000 0.00000 -1.95534 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.03654 0.00000
16 9PY -0.45807 0.00000 0.00000 0.00000 0.47713
17 9PZ 0.00000 0.00000 -0.03811 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.01141 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00808 0.00000
20 10D-1 -0.01912 0.00000 0.00000 0.00000 -0.00885
21 10D+2 0.00000 0.00000 -0.00798 0.00000 0.00000
22 10D-2 0.00000 -0.01239 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.05685 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.44526 0.00000
25 11D-1 0.11314 0.00000 0.00000 0.00000 -0.80112
26 11D+2 0.00000 0.00000 0.11652 0.00000 0.00000
27 11D-2 0.00000 0.26837 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.20016 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 -0.35540 0.00000
30 12D-1 0.80550 0.00000 0.00000 0.00000 -0.72004
31 12D+2 0.00000 0.00000 -0.15018 0.00000 0.00000
32 12D-2 0.00000 -0.40396 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.12002 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.12338 0.00000
35 13F-1 0.09029 0.00000 0.00000 0.00000 -0.05659
36 13F+2 0.00000 0.00000 -0.03256 0.00000 0.00000
37 13F-2 0.00000 -0.12284 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 -0.09499 0.00000
39 13F-3 -0.10669 0.00000 0.00000 0.00000 -0.11005
40 14F 0 0.00000 0.00000 1.65115 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 1.53853 0.00000
42 14F-1 -0.98229 0.00000 0.00000 0.00000 1.37188
43 14F+2 0.00000 0.00000 0.63083 0.00000 0.00000
44 14F-2 0.00000 1.34850 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 1.26109 0.00000
46 14F-3 1.17245 0.00000 0.00000 0.00000 1.17459
47 2 H 1S -0.01836 0.00000 0.04656 0.00000 0.06571
48 2S 1.31994 0.00000 -1.30511 0.00000 -1.29915
49 3S 2.19610 0.00000 -1.53010 0.00000 2.02818
50 4S 0.49460 0.00000 -0.11024 0.00000 -0.40785
51 5PX 0.00000 -0.01036 0.00000 -0.01776 0.00000
52 5PY 0.02095 0.00000 0.00285 0.00000 0.01858
53 5PZ -0.00532 0.00000 0.01071 0.00000 -0.01610
54 6PX 0.00000 0.26230 0.00000 0.33332 0.00000
55 6PY -0.34187 0.00000 -0.06727 0.00000 0.24687
56 6PZ 0.07560 0.00000 -0.20468 0.00000 0.05049
57 7PX 0.00000 -0.03474 0.00000 0.12012 0.00000
58 7PY -0.30254 0.00000 0.60221 0.00000 -1.48560
59 7PZ 0.26206 0.00000 0.03117 0.00000 -0.33876
60 8D 0 -0.01268 0.00000 -0.02580 0.00000 0.01558
61 8D+1 0.00000 0.01572 0.00000 -0.01016 0.00000
62 8D-1 0.00946 0.00000 -0.00845 0.00000 -0.00645
63 8D+2 0.02018 0.00000 -0.02201 0.00000 0.02601
64 8D-2 0.00000 -0.01717 0.00000 0.00232 0.00000
65 9D 0 0.50257 0.00000 0.97351 0.00000 -0.19916
66 9D+1 0.00000 -0.55072 0.00000 0.97507 0.00000
67 9D-1 -0.10719 0.00000 0.30410 0.00000 1.05330
68 9D+2 -0.56901 0.00000 0.03860 0.00000 -1.07480
69 9D-2 0.00000 0.49808 0.00000 0.54089 0.00000
70 3 H 1S 0.01836 0.00000 0.04656 0.00000 -0.06571
71 2S -1.31994 0.00000 -1.30511 0.00000 1.29915
72 3S -2.19610 0.00000 -1.53010 0.00000 -2.02818
73 4S -0.49460 0.00000 -0.11024 0.00000 0.40785
74 5PX 0.00000 0.01036 0.00000 -0.01776 0.00000
75 5PY 0.02095 0.00000 -0.00285 0.00000 0.01858
76 5PZ 0.00532 0.00000 0.01071 0.00000 0.01610
77 6PX 0.00000 -0.26230 0.00000 0.33332 0.00000
78 6PY -0.34187 0.00000 0.06727 0.00000 0.24687
79 6PZ -0.07560 0.00000 -0.20468 0.00000 -0.05049
80 7PX 0.00000 0.03474 0.00000 0.12012 0.00000
81 7PY -0.30254 0.00000 -0.60221 0.00000 -1.48560
82 7PZ -0.26206 0.00000 0.03117 0.00000 0.33876
83 8D 0 0.01268 0.00000 -0.02580 0.00000 -0.01558
84 8D+1 0.00000 -0.01572 0.00000 -0.01016 0.00000
85 8D-1 0.00946 0.00000 0.00845 0.00000 -0.00645
86 8D+2 -0.02018 0.00000 -0.02201 0.00000 -0.02601
87 8D-2 0.00000 -0.01717 0.00000 -0.00232 0.00000
88 9D 0 -0.50257 0.00000 0.97351 0.00000 0.19916
89 9D+1 0.00000 0.55072 0.00000 0.97507 0.00000
90 9D-1 -0.10719 0.00000 -0.30410 0.00000 1.05330
91 9D+2 0.56901 0.00000 0.03860 0.00000 1.07480
92 9D-2 0.00000 0.49808 0.00000 -0.54089 0.00000
51 52 53 54 55
(A1)--V (B2)--V (B1)--V (B2)--V (B2)--V
Eigenvalues -- 1.53523 1.62073 1.69892 1.82745 1.95997
1 1 C 1S -0.01875 0.00000 0.00000 0.00000 0.00000
2 2S -0.22457 0.00000 0.00000 0.00000 0.00000
3 3S -0.58119 0.00000 0.00000 0.00000 0.00000
4 4S 23.55083 0.00000 0.00000 0.00000 0.00000
5 5S 5.36940 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.39584 0.00000 0.00000
7 6PY 0.00000 0.09751 0.00000 -0.26055 -0.21747
8 6PZ -0.26616 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 1.19856 0.00000 0.00000
10 7PY 0.00000 1.44810 0.00000 -3.14312 -4.90108
11 7PZ -2.87650 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 4.40269 0.00000 0.00000
13 8PY 0.00000 15.56050 0.00000 -7.34336 -8.71352
14 8PZ -10.79217 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.11136 0.00000 0.00000
16 9PY 0.00000 1.33979 0.00000 -0.81482 -0.72400
17 9PZ -0.74161 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00097 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.04472 0.00000 0.00000
20 10D-1 0.00000 -0.03033 0.00000 0.03535 0.03304
21 10D+2 -0.01524 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 1.25573 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -2.10741 0.00000 0.00000
25 11D-1 0.00000 -3.74320 0.00000 0.58180 5.45727
26 11D+2 -2.82329 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 1.37017 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 -1.13367 0.00000 0.00000
30 12D-1 0.00000 -3.61879 0.00000 0.33024 1.99413
31 12D+2 -1.07565 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.07922 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 -0.00031 0.00000 0.00000
35 13F-1 0.00000 0.13254 0.00000 -0.05406 -0.11571
36 13F+2 0.13255 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 -0.01539 0.00000 0.00000
39 13F-3 0.00000 -0.02250 0.00000 0.00638 0.12068
40 14F 0 -0.07018 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.76186 0.00000 0.00000
42 14F-1 0.00000 0.46251 0.00000 1.19632 -2.06982
43 14F+2 1.52918 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 -0.82378 0.00000 0.00000
46 14F-3 0.00000 -1.14200 0.00000 0.63883 -0.30366
47 2 H 1S 0.04953 0.13245 0.00000 0.12883 0.04550
48 2S -7.45896 -5.82065 0.00000 1.77208 8.27017
49 3S -9.93882 -15.54788 0.00000 10.23814 13.54591
50 4S -0.70394 -1.15101 0.00000 0.87582 0.93410
51 5PX 0.00000 0.00000 0.10162 0.00000 0.00000
52 5PY -0.00021 0.07584 0.00000 0.01319 0.06052
53 5PZ -0.04175 -0.02230 0.00000 -0.09944 0.02018
54 6PX 0.00000 0.00000 -2.14804 0.00000 0.00000
55 6PY 1.88707 0.28163 0.00000 -0.40673 -4.57994
56 6PZ -0.94879 -0.91855 0.00000 2.88042 1.09836
57 7PX 0.00000 0.00000 -1.74933 0.00000 0.00000
58 7PY 1.68422 1.78657 0.00000 -1.92277 -3.67280
59 7PZ -0.19684 -2.06407 0.00000 2.81740 1.43944
60 8D 0 -0.01666 0.00841 0.00000 0.01153 -0.00035
61 8D+1 0.00000 0.00000 -0.01816 0.00000 0.00000
62 8D-1 0.09804 0.06217 0.00000 -0.05281 -0.12481
63 8D+2 0.07581 0.03967 0.00000 -0.03781 -0.05561
64 8D-2 0.00000 0.00000 0.02502 0.00000 0.00000
65 9D 0 -0.00656 -0.08194 0.00000 0.99964 -0.95370
66 9D+1 0.00000 0.00000 -0.48918 0.00000 0.00000
67 9D-1 -0.51517 -0.73477 0.00000 -0.73949 -0.72564
68 9D+2 -0.04701 -0.34806 0.00000 -0.05117 -0.79923
69 9D-2 0.00000 0.00000 0.95183 0.00000 0.00000
70 3 H 1S 0.04953 -0.13245 0.00000 -0.12883 -0.04550
71 2S -7.45896 5.82065 0.00000 -1.77208 -8.27017
72 3S -9.93882 15.54788 0.00000 -10.23814 -13.54591
73 4S -0.70394 1.15101 0.00000 -0.87582 -0.93410
74 5PX 0.00000 0.00000 0.10162 0.00000 0.00000
75 5PY 0.00021 0.07584 0.00000 0.01319 0.06052
76 5PZ -0.04175 0.02230 0.00000 0.09944 -0.02018
77 6PX 0.00000 0.00000 -2.14804 0.00000 0.00000
78 6PY -1.88707 0.28163 0.00000 -0.40673 -4.57994
79 6PZ -0.94879 0.91855 0.00000 -2.88042 -1.09836
80 7PX 0.00000 0.00000 -1.74933 0.00000 0.00000
81 7PY -1.68422 1.78657 0.00000 -1.92277 -3.67280
82 7PZ -0.19684 2.06407 0.00000 -2.81740 -1.43944
83 8D 0 -0.01666 -0.00841 0.00000 -0.01153 0.00035
84 8D+1 0.00000 0.00000 -0.01816 0.00000 0.00000
85 8D-1 -0.09804 0.06217 0.00000 -0.05281 -0.12481
86 8D+2 0.07581 -0.03967 0.00000 0.03781 0.05561
87 8D-2 0.00000 0.00000 -0.02502 0.00000 0.00000
88 9D 0 -0.00656 0.08194 0.00000 -0.99964 0.95370
89 9D+1 0.00000 0.00000 -0.48918 0.00000 0.00000
90 9D-1 0.51517 -0.73477 0.00000 -0.73949 -0.72564
91 9D+2 -0.04701 0.34806 0.00000 0.05117 0.79923
92 9D-2 0.00000 0.00000 -0.95183 0.00000 0.00000
56 57 58 59 60
(A2)--V (A1)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 1.96123 2.05688 2.16748 2.82402 2.87262
1 1 C 1S 0.00000 -0.02711 -0.07994 0.00000 -0.06109
2 2S 0.00000 -0.50029 1.71134 0.00000 1.16374
3 3S 0.00000 -0.61148 1.20396 0.00000 0.82420
4 4S 0.00000 13.53695 7.61094 0.00000 9.90306
5 5S 0.00000 1.49324 1.24773 0.00000 0.88010
6 6PX 0.00000 0.00000 0.00000 -1.25873 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.17079 -0.18633 0.00000 -0.12624
9 7PX 0.00000 0.00000 0.00000 2.70612 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.31953 -0.80808 0.00000 -1.49434
12 8PX 0.00000 0.00000 0.00000 1.47395 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -2.16783 0.79558 0.00000 -2.48887
15 9PX 0.00000 0.00000 0.00000 0.25161 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.00524 0.00186 0.00000 0.03143
18 10D 0 0.00000 0.04232 -0.02330 0.00000 0.00568
19 10D+1 0.00000 0.00000 0.00000 -0.07930 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.06393 0.14421 0.00000 -0.08023
22 10D-2 -0.05680 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -3.17476 -0.96934 0.00000 0.04579
24 11D+1 0.00000 0.00000 0.00000 -1.07276 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -3.93037 -1.07091 0.00000 -0.57791
27 11D-2 3.33445 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.91082 -1.02185 0.00000 0.23385
29 12D+1 0.00000 0.00000 0.00000 -0.44739 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 -1.48478 -0.23373 0.00000 -0.01286
32 12D-2 1.16986 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.08172 -0.05278 0.00000 0.18542
34 13F+1 0.00000 0.00000 0.00000 -0.09170 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.15433 -0.17177 0.00000 0.59643
37 13F-2 -0.00460 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.21908 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 1.79489 0.54217 0.00000 -0.21495
41 14F+1 0.00000 0.00000 0.00000 0.23063 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 1.43873 0.22021 0.00000 -0.39544
44 14F-2 -1.74822 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.62706 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.12322 -0.37055 0.00000 0.86058
48 2S 0.00000 -5.52317 -0.58450 0.00000 -3.17773
49 3S 0.00000 -4.26604 -3.96165 0.00000 -3.72568
50 4S 0.00000 -0.14841 -0.22637 0.00000 -0.15733
51 5PX 0.08821 0.00000 0.00000 -0.05415 0.00000
52 5PY 0.00000 0.12162 -0.08515 0.00000 0.07022
53 5PZ 0.00000 0.04408 0.10865 0.00000 -0.05280
54 6PX -3.04658 0.00000 0.00000 -1.20219 0.00000
55 6PY 0.00000 -1.26986 0.52235 0.00000 1.18231
56 6PZ 0.00000 -2.94759 -1.75625 0.00000 -0.96854
57 7PX -1.76374 0.00000 0.00000 -0.88889 0.00000
58 7PY 0.00000 -0.49893 0.74567 0.00000 1.24615
59 7PZ 0.00000 -1.46206 -1.96842 0.00000 -0.92716
60 8D 0 0.00000 -0.06955 -0.00450 0.00000 -0.00509
61 8D+1 -0.02796 0.00000 0.00000 -0.00703 0.00000
62 8D-1 0.00000 0.10789 -0.08734 0.00000 -0.01889
63 8D+2 0.00000 -0.01048 -0.05928 0.00000 0.01054
64 8D-2 0.04127 0.00000 0.00000 -0.04725 0.00000
65 9D 0 0.00000 -1.01434 -0.43866 0.00000 -0.19947
66 9D+1 -1.04977 0.00000 0.00000 -0.55750 0.00000
67 9D-1 0.00000 -0.13926 0.87566 0.00000 0.40797
68 9D+2 0.00000 -1.07980 0.29991 0.00000 0.11018
69 9D-2 1.12450 0.00000 0.00000 0.62053 0.00000
70 3 H 1S 0.00000 0.12322 -0.37055 0.00000 0.86058
71 2S 0.00000 -5.52317 -0.58450 0.00000 -3.17773
72 3S 0.00000 -4.26604 -3.96165 0.00000 -3.72568
73 4S 0.00000 -0.14841 -0.22637 0.00000 -0.15733
74 5PX -0.08821 0.00000 0.00000 -0.05415 0.00000
75 5PY 0.00000 -0.12162 0.08515 0.00000 -0.07022
76 5PZ 0.00000 0.04408 0.10865 0.00000 -0.05280
77 6PX 3.04658 0.00000 0.00000 -1.20219 0.00000
78 6PY 0.00000 1.26986 -0.52235 0.00000 -1.18231
79 6PZ 0.00000 -2.94759 -1.75625 0.00000 -0.96854
80 7PX 1.76374 0.00000 0.00000 -0.88889 0.00000
81 7PY 0.00000 0.49893 -0.74567 0.00000 -1.24615
82 7PZ 0.00000 -1.46206 -1.96842 0.00000 -0.92716
83 8D 0 0.00000 -0.06955 -0.00450 0.00000 -0.00509
84 8D+1 0.02796 0.00000 0.00000 -0.00703 0.00000
85 8D-1 0.00000 -0.10789 0.08734 0.00000 0.01889
86 8D+2 0.00000 -0.01048 -0.05928 0.00000 0.01054
87 8D-2 0.04127 0.00000 0.00000 0.04725 0.00000
88 9D 0 0.00000 -1.01434 -0.43866 0.00000 -0.19947
89 9D+1 1.04977 0.00000 0.00000 -0.55750 0.00000
90 9D-1 0.00000 0.13926 -0.87566 0.00000 -0.40797
91 9D+2 0.00000 -1.07980 0.29991 0.00000 0.11018
92 9D-2 1.12450 0.00000 0.00000 -0.62053 0.00000
61 62 63 64 65
(B2)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 2.92570 3.06568 3.22260 3.28218 3.34122
1 1 C 1S 0.00000 -0.13495 0.00000 0.00000 -0.02608
2 2S 0.00000 0.51817 0.00000 0.00000 0.12984
3 3S 0.00000 0.41606 0.00000 0.00000 0.18950
4 4S 0.00000 17.90812 0.00000 0.00000 0.82067
5 5S 0.00000 3.04756 0.00000 0.00000 0.41272
6 6PX 0.00000 0.00000 0.00000 0.09960 0.00000
7 6PY 0.00164 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 1.24417 0.00000 0.00000 0.14041
9 7PX 0.00000 0.00000 0.00000 -0.17085 0.00000
10 7PY -2.66026 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -4.74146 0.00000 0.00000 -0.73075
12 8PX 0.00000 0.00000 0.00000 -0.28051 0.00000
13 8PY -2.50750 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -5.89442 0.00000 0.00000 -0.60822
15 9PX 0.00000 0.00000 0.00000 0.00839 0.00000
16 9PY 0.05484 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.46577 0.00000 0.00000 -0.12401
18 10D 0 0.00000 0.31198 0.00000 0.00000 -0.58628
19 10D+1 0.00000 0.00000 0.00000 0.81746 0.00000
20 10D-1 -0.04232 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.23919 0.00000 0.00000 -0.30522
22 10D-2 0.00000 0.00000 0.85424 0.00000 0.00000
23 11D 0 0.00000 0.74584 0.00000 0.00000 1.38365
24 11D+1 0.00000 0.00000 0.00000 -0.60689 0.00000
25 11D-1 1.32431 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 -1.43832 0.00000 0.00000 0.58430
27 11D-2 0.00000 0.00000 -0.80839 0.00000 0.00000
28 12D 0 0.00000 0.47886 0.00000 0.00000 0.12059
29 12D+1 0.00000 0.00000 0.00000 0.20984 0.00000
30 12D-1 0.17632 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 -0.75238 0.00000 0.00000 0.00062
32 12D-2 0.00000 0.00000 0.21574 0.00000 0.00000
33 13F 0 0.00000 0.14183 0.00000 0.00000 0.69044
34 13F+1 0.00000 0.00000 0.00000 -0.05026 0.00000
35 13F-1 -0.47231 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.13878 0.00000 0.00000 -0.18015
37 13F-2 0.00000 0.00000 -0.37660 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.52669 0.00000
39 13F-3 0.50719 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.20422 0.00000 0.00000 -1.00313
41 14F+1 0.00000 0.00000 0.00000 0.13048 0.00000
42 14F-1 0.30878 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.77748 0.00000 0.00000 -0.11314
44 14F-2 0.00000 0.00000 0.38404 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.27049 0.00000
46 14F-3 -0.18766 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.88006 0.08021 0.00000 0.00000 -0.03564
48 2S 3.76332 -5.49776 0.00000 0.00000 0.02827
49 3S 3.08009 -7.21290 0.00000 0.00000 -0.63574
50 4S 0.17044 -0.41510 0.00000 0.00000 -0.05931
51 5PX 0.00000 0.00000 0.27168 -0.25510 0.00000
52 5PY -0.17064 -0.04733 0.00000 0.00000 0.10163
53 5PZ 0.11898 0.01311 0.00000 0.00000 0.25211
54 6PX 0.00000 0.00000 0.02217 0.12980 0.00000
55 6PY -1.31677 1.89909 0.00000 0.00000 0.67296
56 6PZ 1.16021 -1.04124 0.00000 0.00000 0.31050
57 7PX 0.00000 0.00000 -0.08675 0.11531 0.00000
58 7PY -0.97929 1.44149 0.00000 0.00000 0.21116
59 7PZ 0.81496 -0.77285 0.00000 0.00000 0.08520
60 8D 0 -0.05883 -0.07835 0.00000 0.00000 0.05667
61 8D+1 0.00000 0.00000 0.18324 -0.17726 0.00000
62 8D-1 -0.08667 0.21595 0.00000 0.00000 -0.06832
63 8D+2 0.04156 0.02860 0.00000 0.00000 0.25754
64 8D-2 0.00000 0.00000 -0.17204 0.12091 0.00000
65 9D 0 0.00609 0.32245 0.00000 0.00000 -0.03315
66 9D+1 0.00000 0.00000 -0.06494 0.21119 0.00000
67 9D-1 -0.32801 -0.08647 0.00000 0.00000 -0.07522
68 9D+2 -0.31158 0.15001 0.00000 0.00000 0.14377
69 9D-2 0.00000 0.00000 0.20567 -0.10060 0.00000
70 3 H 1S 0.88006 0.08021 0.00000 0.00000 -0.03564
71 2S -3.76332 -5.49776 0.00000 0.00000 0.02827
72 3S -3.08009 -7.21290 0.00000 0.00000 -0.63574
73 4S -0.17044 -0.41510 0.00000 0.00000 -0.05931
74 5PX 0.00000 0.00000 -0.27168 -0.25510 0.00000
75 5PY -0.17064 0.04733 0.00000 0.00000 -0.10163
76 5PZ -0.11898 0.01311 0.00000 0.00000 0.25211
77 6PX 0.00000 0.00000 -0.02217 0.12980 0.00000
78 6PY -1.31677 -1.89909 0.00000 0.00000 -0.67296
79 6PZ -1.16021 -1.04124 0.00000 0.00000 0.31050
80 7PX 0.00000 0.00000 0.08675 0.11531 0.00000
81 7PY -0.97929 -1.44149 0.00000 0.00000 -0.21116
82 7PZ -0.81496 -0.77285 0.00000 0.00000 0.08520
83 8D 0 0.05883 -0.07835 0.00000 0.00000 0.05667
84 8D+1 0.00000 0.00000 -0.18324 -0.17726 0.00000
85 8D-1 -0.08667 -0.21595 0.00000 0.00000 0.06832
86 8D+2 -0.04156 0.02860 0.00000 0.00000 0.25754
87 8D-2 0.00000 0.00000 -0.17204 -0.12091 0.00000
88 9D 0 -0.00609 0.32245 0.00000 0.00000 -0.03315
89 9D+1 0.00000 0.00000 0.06494 0.21119 0.00000
90 9D-1 -0.32801 0.08647 0.00000 0.00000 0.07522
91 9D+2 0.31158 0.15001 0.00000 0.00000 0.14377
92 9D-2 0.00000 0.00000 0.20567 0.10060 0.00000
66 67 68 69 70
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 3.40631 3.47637 3.52179 3.56667 3.61564
1 1 C 1S 0.00000 0.00000 -0.01632 0.00000 0.00000
2 2S 0.00000 0.00000 0.17710 0.00000 0.00000
3 3S 0.00000 0.00000 -0.09844 0.00000 0.00000
4 4S 0.00000 0.00000 7.23958 0.00000 0.00000
5 5S 0.00000 0.00000 1.21153 0.00000 0.00000
6 6PX 0.02786 0.00000 0.00000 0.00000 -0.42894
7 6PY 0.00000 0.34790 0.00000 -1.01510 0.00000
8 6PZ 0.00000 0.00000 0.45049 0.00000 0.00000
9 7PX -0.09331 0.00000 0.00000 0.00000 1.41160
10 7PY 0.00000 -2.23246 0.00000 5.51408 0.00000
11 7PZ 0.00000 0.00000 -2.19373 0.00000 0.00000
12 8PX -0.21573 0.00000 0.00000 0.00000 0.80525
13 8PY 0.00000 -1.75629 0.00000 8.83235 0.00000
14 8PZ 0.00000 0.00000 -2.50265 0.00000 0.00000
15 9PX -0.02673 0.00000 0.00000 0.00000 -0.02850
16 9PY 0.00000 -0.12154 0.00000 0.81276 0.00000
17 9PZ 0.00000 0.00000 -0.06066 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.80589 0.00000 0.00000
19 10D+1 -0.20333 0.00000 0.00000 0.00000 0.78529
20 10D-1 0.00000 -0.06661 0.00000 0.49592 0.00000
21 10D+2 0.00000 0.00000 0.46804 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 1.38914 0.00000 0.00000
24 11D+1 0.47994 0.00000 0.00000 0.00000 -1.39173
25 11D-1 0.00000 1.62897 0.00000 -4.34661 0.00000
26 11D+2 0.00000 0.00000 -0.93663 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.16246 0.00000 0.00000
29 12D+1 0.10018 0.00000 0.00000 0.00000 0.04319
30 12D-1 0.00000 0.41645 0.00000 -2.00027 0.00000
31 12D+2 0.00000 0.00000 -0.36930 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.31517 0.00000 0.00000
34 13F+1 0.92433 0.00000 0.00000 0.00000 0.46992
35 13F-1 0.00000 -0.52846 0.00000 -0.35942 0.00000
36 13F+2 0.00000 0.00000 0.52518 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.29587 0.00000 0.00000 0.00000 -0.83988
39 13F-3 0.00000 -0.77147 0.00000 0.00646 0.00000
40 14F 0 0.00000 0.00000 0.10818 0.00000 0.00000
41 14F+1 -0.83010 0.00000 0.00000 0.00000 0.04813
42 14F-1 0.00000 -0.02128 0.00000 1.10365 0.00000
43 14F+2 0.00000 0.00000 0.18721 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.32681 0.00000 0.00000 0.00000 0.19166
46 14F-3 0.00000 0.67011 0.00000 -0.49625 0.00000
47 2 H 1S 0.00000 -0.30031 -0.13156 0.15754 0.00000
48 2S 0.00000 3.21448 -2.36000 -7.02451 0.00000
49 3S 0.00000 1.62359 -2.79974 -8.24660 0.00000
50 4S 0.00000 0.15680 -0.15594 -0.77727 0.00000
51 5PX 0.05895 0.00000 0.00000 0.00000 0.06364
52 5PY 0.00000 0.00780 0.15040 0.30732 0.00000
53 5PZ 0.00000 0.17539 -0.02728 -0.02517 0.00000
54 6PX 0.10055 0.00000 0.00000 0.00000 -0.88457
55 6PY 0.00000 -1.19793 0.81918 1.49046 0.00000
56 6PZ 0.00000 0.48303 -0.10834 -1.65359 0.00000
57 7PX 0.10700 0.00000 0.00000 0.00000 -0.28357
58 7PY 0.00000 -0.31523 0.39518 0.85234 0.00000
59 7PZ 0.00000 0.18912 -0.39810 -1.44771 0.00000
60 8D 0 0.00000 0.19561 0.12158 0.11243 0.00000
61 8D+1 -0.26242 0.00000 0.00000 0.00000 0.01301
62 8D-1 0.00000 0.13553 0.22748 0.09288 0.00000
63 8D+2 0.00000 -0.14206 0.04161 0.16103 0.00000
64 8D-2 -0.24687 0.00000 0.00000 0.00000 0.08933
65 9D 0 0.00000 -0.27757 0.11370 -0.23511 0.00000
66 9D+1 -0.14259 0.00000 0.00000 0.00000 -0.25742
67 9D-1 0.00000 -0.04775 -0.26273 0.28135 0.00000
68 9D+2 0.00000 -0.30116 0.09883 -0.31628 0.00000
69 9D-2 -0.14526 0.00000 0.00000 0.00000 0.45964
70 3 H 1S 0.00000 0.30031 -0.13156 -0.15754 0.00000
71 2S 0.00000 -3.21448 -2.36000 7.02451 0.00000
72 3S 0.00000 -1.62359 -2.79974 8.24660 0.00000
73 4S 0.00000 -0.15680 -0.15594 0.77727 0.00000
74 5PX 0.05895 0.00000 0.00000 0.00000 0.06364
75 5PY 0.00000 0.00780 -0.15040 0.30732 0.00000
76 5PZ 0.00000 -0.17539 -0.02728 0.02517 0.00000
77 6PX 0.10055 0.00000 0.00000 0.00000 -0.88457
78 6PY 0.00000 -1.19793 -0.81918 1.49046 0.00000
79 6PZ 0.00000 -0.48303 -0.10834 1.65359 0.00000
80 7PX 0.10700 0.00000 0.00000 0.00000 -0.28357
81 7PY 0.00000 -0.31523 -0.39518 0.85234 0.00000
82 7PZ 0.00000 -0.18912 -0.39810 1.44771 0.00000
83 8D 0 0.00000 -0.19561 0.12158 -0.11243 0.00000
84 8D+1 -0.26242 0.00000 0.00000 0.00000 0.01301
85 8D-1 0.00000 0.13553 -0.22748 0.09288 0.00000
86 8D+2 0.00000 0.14206 0.04161 -0.16103 0.00000
87 8D-2 0.24687 0.00000 0.00000 0.00000 -0.08933
88 9D 0 0.00000 0.27757 0.11370 0.23511 0.00000
89 9D+1 -0.14259 0.00000 0.00000 0.00000 -0.25742
90 9D-1 0.00000 -0.04775 0.26273 0.28135 0.00000
91 9D+2 0.00000 0.30116 0.09883 0.31628 0.00000
92 9D-2 0.14526 0.00000 0.00000 0.00000 -0.45964
71 72 73 74 75
(A1)--V (A2)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 3.64164 3.70281 3.73490 3.85738 3.96841
1 1 C 1S 0.02408 0.00000 0.00000 -0.03360 0.00000
2 2S -0.10013 0.00000 0.00000 0.25473 0.00000
3 3S -0.56985 0.00000 0.00000 0.28539 0.00000
4 4S 11.16045 0.00000 0.00000 0.26375 0.00000
5 5S 1.66300 0.00000 0.00000 0.26561 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.55809 0.00000 0.00000
8 6PZ 0.19132 0.00000 0.00000 -0.26052 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 2.87084 0.00000 0.00000
11 7PZ -1.19576 0.00000 0.00000 0.27332 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -1.39723 0.00000 0.00000
14 8PZ -4.48860 0.00000 0.00000 0.79480 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.06630 0.00000 0.00000
17 9PZ -0.23562 0.00000 0.00000 -0.05937 0.00000
18 10D 0 0.19454 0.00000 0.00000 0.35063 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 -0.84598 0.00000 0.00000
21 10D+2 0.94736 0.00000 0.00000 -0.06157 0.00000
22 10D-2 0.00000 -0.72840 0.00000 0.00000 -0.19092
23 11D 0 -0.93436 0.00000 0.00000 -0.76526 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.58263 0.00000 0.00000
26 11D+2 -3.02613 0.00000 0.00000 -0.26541 0.00000
27 11D-2 0.00000 1.69753 0.00000 0.00000 0.35508
28 12D 0 0.61817 0.00000 0.00000 -0.26594 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.66474 0.00000 0.00000
31 12D+2 -0.36163 0.00000 0.00000 0.12969 0.00000
32 12D-2 0.00000 -0.11553 0.00000 0.00000 0.25367
33 13F 0 0.56221 0.00000 0.00000 0.14278 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 -0.40180 0.00000 0.00000
36 13F+2 -0.01726 0.00000 0.00000 0.90781 0.00000
37 13F-2 0.00000 -1.06376 0.00000 0.00000 -0.29757
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.16777 0.00000 0.00000
40 14F 0 0.38803 0.00000 0.00000 0.12298 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 -0.31249 0.00000 0.00000
43 14F+2 1.11436 0.00000 0.00000 -0.48725 0.00000
44 14F-2 0.00000 0.00666 0.00000 0.00000 0.05024
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 -0.15144 0.00000 0.00000
47 2 H 1S 0.13862 0.00000 0.46816 -0.55193 0.00000
48 2S -4.69158 0.00000 -1.40805 0.72456 0.00000
49 3S -3.73168 0.00000 0.60481 -0.56681 0.00000
50 4S -0.20069 0.00000 -0.10709 -0.03467 0.00000
51 5PX 0.00000 0.06469 0.00000 0.00000 0.06411
52 5PY 0.07422 0.00000 -0.19344 -0.20020 0.00000
53 5PZ -0.26931 0.00000 0.22863 0.14997 0.00000
54 6PX 0.00000 -1.10518 0.00000 0.00000 -0.21775
55 6PY 0.01895 0.00000 0.97149 0.04910 0.00000
56 6PZ -1.13752 0.00000 -1.54399 -0.62763 0.00000
57 7PX 0.00000 -0.27140 0.00000 0.00000 -0.12493
58 7PY 0.50412 0.00000 0.26292 -0.06548 0.00000
59 7PZ -0.09216 0.00000 -0.50379 -0.35302 0.00000
60 8D 0 -0.30598 0.00000 0.06772 -0.15576 0.00000
61 8D+1 0.00000 -0.16557 0.00000 0.00000 0.53169
62 8D-1 -0.01882 0.00000 -0.16235 0.19039 0.00000
63 8D+2 0.17838 0.00000 -0.17478 0.33270 0.00000
64 8D-2 0.00000 -0.07656 0.00000 0.00000 0.57094
65 9D 0 -0.26607 0.00000 -0.44312 -0.12099 0.00000
66 9D+1 0.00000 -0.39085 0.00000 0.00000 -0.40599
67 9D-1 -0.24304 0.00000 0.73536 0.06684 0.00000
68 9D+2 -0.48273 0.00000 0.39870 -0.25712 0.00000
69 9D-2 0.00000 0.52136 0.00000 0.00000 -0.24838
70 3 H 1S 0.13862 0.00000 -0.46816 -0.55193 0.00000
71 2S -4.69158 0.00000 1.40805 0.72456 0.00000
72 3S -3.73168 0.00000 -0.60481 -0.56681 0.00000
73 4S -0.20069 0.00000 0.10709 -0.03467 0.00000
74 5PX 0.00000 -0.06469 0.00000 0.00000 -0.06411
75 5PY -0.07422 0.00000 -0.19344 0.20020 0.00000
76 5PZ -0.26931 0.00000 -0.22863 0.14997 0.00000
77 6PX 0.00000 1.10518 0.00000 0.00000 0.21775
78 6PY -0.01895 0.00000 0.97149 -0.04910 0.00000
79 6PZ -1.13752 0.00000 1.54399 -0.62763 0.00000
80 7PX 0.00000 0.27140 0.00000 0.00000 0.12493
81 7PY -0.50412 0.00000 0.26292 0.06548 0.00000
82 7PZ -0.09216 0.00000 0.50379 -0.35302 0.00000
83 8D 0 -0.30598 0.00000 -0.06772 -0.15576 0.00000
84 8D+1 0.00000 0.16557 0.00000 0.00000 -0.53169
85 8D-1 0.01882 0.00000 -0.16235 -0.19039 0.00000
86 8D+2 0.17838 0.00000 0.17478 0.33270 0.00000
87 8D-2 0.00000 -0.07656 0.00000 0.00000 0.57094
88 9D 0 -0.26607 0.00000 0.44312 -0.12099 0.00000
89 9D+1 0.00000 0.39085 0.00000 0.00000 0.40599
90 9D-1 0.24304 0.00000 0.73536 -0.06684 0.00000
91 9D+2 -0.48273 0.00000 -0.39870 -0.25712 0.00000
92 9D-2 0.00000 0.52136 0.00000 0.00000 -0.24838
76 77 78 79 80
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
Eigenvalues -- 4.00359 4.18873 4.19741 4.33596 4.49707
1 1 C 1S 0.00000 0.03405 0.00000 0.00000 -0.04299
2 2S 0.00000 0.04518 0.00000 0.00000 -0.28230
3 3S 0.00000 0.01036 0.00000 0.00000 -0.21169
4 4S 0.00000 0.16535 0.00000 0.00000 2.58185
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26 11D+2 0.00000 1.00756 0.00000 0.00000 -1.78665
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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46 14F-3 0.05911 0.00000 0.37793 0.00000 0.00000
47 2 H 1S 0.24185 0.18748 0.00560 0.00000 -0.09201
48 2S 8.58289 0.16134 2.38408 0.00000 -1.18688
49 3S 10.39989 -0.28080 3.87385 0.00000 -0.41652
50 4S 0.66994 -0.05040 0.10132 0.00000 0.04551
51 5PX 0.00000 0.00000 0.00000 -0.18431 0.00000
52 5PY 0.26364 -0.22144 0.12945 0.00000 0.72173
53 5PZ -0.19417 -0.10201 0.19316 0.00000 0.52309
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55 6PY -3.92220 0.77678 -1.01957 0.00000 -1.55072
56 6PZ 2.80885 0.84927 -0.00592 0.00000 -1.76342
57 7PX 0.00000 0.00000 0.00000 0.20133 0.00000
58 7PY -2.48246 0.54457 -1.16962 0.00000 -0.38637
59 7PZ 1.73158 0.42703 0.15808 0.00000 -0.63431
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62 8D-1 -0.40341 -0.40304 -0.44430 0.00000 0.00370
63 8D+2 -0.19002 0.40418 0.56853 0.00000 -0.17231
64 8D-2 0.00000 0.00000 0.00000 0.34833 0.00000
65 9D 0 -0.17165 0.58972 -0.15100 0.00000 -0.43432
66 9D+1 0.00000 0.00000 0.00000 -0.25417 0.00000
67 9D-1 -0.67270 0.14608 0.32787 0.00000 0.04161
68 9D+2 -0.40502 0.08895 -0.50865 0.00000 -0.49632
69 9D-2 0.00000 0.00000 0.00000 -0.32068 0.00000
70 3 H 1S -0.24185 0.18748 -0.00560 0.00000 -0.09201
71 2S -8.58289 0.16134 -2.38408 0.00000 -1.18688
72 3S -10.39989 -0.28080 -3.87385 0.00000 -0.41652
73 4S -0.66994 -0.05040 -0.10132 0.00000 0.04551
74 5PX 0.00000 0.00000 0.00000 -0.18431 0.00000
75 5PY 0.26364 0.22144 0.12945 0.00000 -0.72173
76 5PZ 0.19417 -0.10201 -0.19316 0.00000 0.52309
77 6PX 0.00000 0.00000 0.00000 0.37248 0.00000
78 6PY -3.92220 -0.77678 -1.01957 0.00000 1.55072
79 6PZ -2.80885 0.84927 0.00592 0.00000 -1.76342
80 7PX 0.00000 0.00000 0.00000 0.20133 0.00000
81 7PY -2.48246 -0.54457 -1.16962 0.00000 0.38637
82 7PZ -1.73158 0.42703 -0.15808 0.00000 -0.63431
83 8D 0 -0.10983 -0.34000 0.23215 0.00000 -0.49977
84 8D+1 0.00000 0.00000 0.00000 0.64736 0.00000
85 8D-1 -0.40341 0.40304 -0.44430 0.00000 -0.00370
86 8D+2 0.19002 0.40418 -0.56853 0.00000 -0.17231
87 8D-2 0.00000 0.00000 0.00000 -0.34833 0.00000
88 9D 0 0.17165 0.58972 0.15100 0.00000 -0.43432
89 9D+1 0.00000 0.00000 0.00000 -0.25417 0.00000
90 9D-1 -0.67270 -0.14608 0.32787 0.00000 -0.04161
91 9D+2 0.40502 0.08895 0.50865 0.00000 -0.49632
92 9D-2 0.00000 0.00000 0.00000 0.32068 0.00000
81 82 83 84 85
(B1)--V (A2)--V (B2)--V (B2)--V (B1)--V
Eigenvalues -- 4.55853 4.66808 4.84614 4.97965 5.01691
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -0.28559 0.00000 0.00000 0.00000 -0.18598
7 6PY 0.00000 0.00000 0.06222 -0.42128 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 1.54019 0.00000 0.00000 0.00000 1.12080
10 7PY 0.00000 0.00000 0.30874 0.58477 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 1.94702 0.00000 0.00000 0.00000 -0.63036
13 8PY 0.00000 0.00000 1.67070 -2.00921 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.01207 0.00000 0.00000 0.00000 -0.07622
16 9PY 0.00000 0.00000 0.16733 -0.25703 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.09342 0.00000 0.00000 0.00000 -0.55802
20 10D-1 0.00000 0.00000 -0.02561 0.18654 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.01549 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 -1.23143 0.00000 0.00000 0.00000 -0.48402
25 11D-1 0.00000 0.00000 1.21200 -0.65400 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -1.95580 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 -0.47397 0.00000 0.00000 0.00000 0.24413
30 12D-1 0.00000 0.00000 -0.09024 0.05852 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 -0.42485 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.06472 0.00000 0.00000 0.00000 0.39556
35 13F-1 0.00000 0.00000 -0.49534 -0.71364 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.20233 0.00000 0.00000 0.00000
38 13F+3 0.25882 0.00000 0.00000 0.00000 -0.78253
39 13F-3 0.00000 0.00000 -0.05900 -0.74042 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.25549 0.00000 0.00000 0.00000 0.00840
42 14F-1 0.00000 0.00000 -0.91882 0.65507 0.00000
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44 14F-2 0.00000 0.91724 0.00000 0.00000 0.00000
45 14F+3 -0.66746 0.00000 0.00000 0.00000 0.11146
46 14F-3 0.00000 0.00000 -0.37386 0.37040 0.00000
47 2 H 1S 0.00000 0.00000 0.16451 -0.28172 0.00000
48 2S 0.00000 0.00000 0.99135 -0.26375 0.00000
49 3S 0.00000 0.00000 -1.50809 2.77460 0.00000
50 4S 0.00000 0.00000 -0.13716 0.23504 0.00000
51 5PX 0.92940 -0.86751 0.00000 0.00000 -0.32169
52 5PY 0.00000 0.00000 0.46993 -0.10623 0.00000
53 5PZ 0.00000 0.00000 0.65742 -0.67973 0.00000
54 6PX -1.84143 2.28403 0.00000 0.00000 -0.46762
55 6PY 0.00000 0.00000 -1.61144 -0.03296 0.00000
56 6PZ 0.00000 0.00000 -1.50600 0.70303 0.00000
57 7PX -0.68179 0.53813 0.00000 0.00000 0.35313
58 7PY 0.00000 0.00000 0.00505 -0.41882 0.00000
59 7PZ 0.00000 0.00000 -0.57658 0.74473 0.00000
60 8D 0 0.00000 0.00000 -0.65360 -0.61521 0.00000
61 8D+1 -0.09927 0.49526 0.00000 0.00000 -0.55702
62 8D-1 0.00000 0.00000 0.16487 -0.23242 0.00000
63 8D+2 0.00000 0.00000 -0.30028 -0.35178 0.00000
64 8D-2 0.41161 -0.42300 0.00000 0.00000 0.77685
65 9D 0 0.00000 0.00000 -0.56954 0.38579 0.00000
66 9D+1 -0.38834 0.39214 0.00000 0.00000 0.07171
67 9D-1 0.00000 0.00000 0.04491 0.02909 0.00000
68 9D+2 0.00000 0.00000 -0.26481 -0.07315 0.00000
69 9D-2 0.36046 -0.53152 0.00000 0.00000 -0.05209
70 3 H 1S 0.00000 0.00000 -0.16451 0.28172 0.00000
71 2S 0.00000 0.00000 -0.99135 0.26375 0.00000
72 3S 0.00000 0.00000 1.50809 -2.77460 0.00000
73 4S 0.00000 0.00000 0.13716 -0.23504 0.00000
74 5PX 0.92940 0.86751 0.00000 0.00000 -0.32169
75 5PY 0.00000 0.00000 0.46993 -0.10623 0.00000
76 5PZ 0.00000 0.00000 -0.65742 0.67973 0.00000
77 6PX -1.84143 -2.28403 0.00000 0.00000 -0.46762
78 6PY 0.00000 0.00000 -1.61144 -0.03296 0.00000
79 6PZ 0.00000 0.00000 1.50600 -0.70303 0.00000
80 7PX -0.68179 -0.53813 0.00000 0.00000 0.35313
81 7PY 0.00000 0.00000 0.00505 -0.41882 0.00000
82 7PZ 0.00000 0.00000 0.57658 -0.74473 0.00000
83 8D 0 0.00000 0.00000 0.65360 0.61521 0.00000
84 8D+1 -0.09927 -0.49526 0.00000 0.00000 -0.55702
85 8D-1 0.00000 0.00000 0.16487 -0.23242 0.00000
86 8D+2 0.00000 0.00000 0.30028 0.35178 0.00000
87 8D-2 -0.41161 -0.42300 0.00000 0.00000 -0.77685
88 9D 0 0.00000 0.00000 0.56954 -0.38579 0.00000
89 9D+1 -0.38834 -0.39214 0.00000 0.00000 0.07171
90 9D-1 0.00000 0.00000 0.04491 0.02909 0.00000
91 9D+2 0.00000 0.00000 0.26481 0.07315 0.00000
92 9D-2 -0.36046 -0.53152 0.00000 0.00000 0.05209
86 87 88 89 90
(A2)--V (A1)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 5.14640 5.22153 5.30863 5.56935 5.61647
1 1 C 1S 0.00000 -0.23533 0.24999 0.00000 0.10852
2 2S 0.00000 0.65819 0.50486 0.00000 0.60359
3 3S 0.00000 1.13567 -0.03729 0.00000 0.40974
4 4S 0.00000 5.32603 -1.77739 0.00000 0.94295
5 5S 0.00000 1.22278 -0.09324 0.00000 0.48823
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.36474 0.00000
8 6PZ 0.00000 -0.54580 -0.21165 0.00000 0.02196
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -2.47601 0.00000
11 7PZ 0.00000 -0.98220 1.91093 0.00000 -0.71442
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.63478 0.00000
14 8PZ 0.00000 -2.07109 1.71896 0.00000 0.13720
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.13320 0.00000
17 9PZ 0.00000 -0.22163 0.03912 0.00000 -0.00404
18 10D 0 0.00000 -0.07320 -0.39316 0.00000 0.40297
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.17928 0.00000
21 10D+2 0.00000 -0.50171 0.33151 0.00000 0.49011
22 10D-2 -0.67726 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.14429 -1.41131 0.00000 1.02305
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.38101 0.00000
26 11D+2 0.00000 -0.34179 -0.27241 0.00000 0.94200
27 11D-2 0.00890 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.20998 -0.40692 0.00000 -0.25452
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.08867 0.00000
31 12D+2 0.00000 -0.35761 0.04751 0.00000 -0.06615
32 12D-2 0.44116 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.06637 0.22017 0.00000 -0.93993
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.87571 0.00000
36 13F+2 0.00000 -0.22641 -0.50480 0.00000 -0.79661
37 13F-2 1.05255 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 -0.03718 0.00000
40 14F 0 0.00000 0.11920 0.34959 0.00000 -0.18569
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -0.20051 0.00000
43 14F+2 0.00000 0.17603 0.05500 0.00000 -0.12338
44 14F-2 -0.36199 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 -0.04223 0.00000
47 2 H 1S 0.00000 0.48639 0.25334 -0.92413 0.60888
48 2S 0.00000 -2.45925 1.28255 2.96217 0.08444
49 3S 0.00000 -2.27005 0.18705 2.54552 -0.92224
50 4S 0.00000 -0.15920 -0.01311 0.23143 -0.08864
51 5PX 0.58823 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.03758 -0.72997 0.87822 -0.30607
53 5PZ 0.00000 -0.02912 0.59732 -0.12479 0.75893
54 6PX -0.18853 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.90161 -0.55451 -2.30177 1.05528
56 6PZ 0.00000 -0.96888 -1.06085 1.44645 0.12896
57 7PX -0.55104 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.29436 -0.02888 -0.99499 0.18912
59 7PZ 0.00000 -0.07821 -0.45047 0.33188 -0.43725
60 8D 0 0.00000 -0.28919 -0.39567 0.39132 0.62227
61 8D+1 0.55008 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.86394 -0.02610 -0.49065 -0.20495
63 8D+2 0.00000 0.30488 -0.60090 -0.27300 0.49754
64 8D-2 -0.62372 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.05256 -0.23988 -0.12571 -0.01241
66 9D+1 -0.19534 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.08873 0.40927 -0.47531 0.30909
68 9D+2 0.00000 -0.07065 0.16834 -0.48264 0.18651
69 9D-2 0.26359 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.48639 0.25334 0.92413 0.60888
71 2S 0.00000 -2.45925 1.28255 -2.96217 0.08444
72 3S 0.00000 -2.27005 0.18705 -2.54552 -0.92224
73 4S 0.00000 -0.15920 -0.01311 -0.23143 -0.08864
74 5PX -0.58823 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.03758 0.72997 0.87822 0.30607
76 5PZ 0.00000 -0.02912 0.59732 0.12479 0.75893
77 6PX 0.18853 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 -0.90161 0.55451 -2.30177 -1.05528
79 6PZ 0.00000 -0.96888 -1.06085 -1.44645 0.12896
80 7PX 0.55104 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 -0.29436 0.02888 -0.99499 -0.18912
82 7PZ 0.00000 -0.07821 -0.45047 -0.33188 -0.43725
83 8D 0 0.00000 -0.28919 -0.39567 -0.39132 0.62227
84 8D+1 -0.55008 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 -0.86394 0.02610 -0.49065 0.20495
86 8D+2 0.00000 0.30488 -0.60090 0.27300 0.49754
87 8D-2 -0.62372 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.05256 -0.23988 0.12571 -0.01241
89 9D+1 0.19534 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.08873 -0.40927 -0.47531 -0.30909
91 9D+2 0.00000 -0.07065 0.16834 0.48264 0.18651
92 9D-2 0.26359 0.00000 0.00000 0.00000 0.00000
91 92
(B2)--V (A1)--V
Eigenvalues -- 6.50615 13.98867
1 1 C 1S 0.00000 2.43723
2 2S 0.00000 12.25530
3 3S 0.00000 -2.35557
4 4S 0.00000 13.32869
5 5S 0.00000 1.40284
6 6PX 0.00000 0.00000
7 6PY 0.31370 0.00000
8 6PZ 0.00000 0.29925
9 7PX 0.00000 0.00000
10 7PY -9.71139 0.00000
11 7PZ 0.00000 -7.03811
12 8PX 0.00000 0.00000
13 8PY -6.46031 0.00000
14 8PZ 0.00000 -2.77048
15 9PX 0.00000 0.00000
16 9PY -0.39442 0.00000
17 9PZ 0.00000 0.01473
18 10D 0 0.00000 0.18678
19 10D+1 0.00000 0.00000
20 10D-1 1.80320 0.00000
21 10D+2 0.00000 -0.66833
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.29138
24 11D+1 0.00000 0.00000
25 11D-1 4.76261 0.00000
26 11D+2 0.00000 -2.40063
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 -0.07947
29 12D+1 0.00000 0.00000
30 12D-1 1.09212 0.00000
31 12D+2 0.00000 -0.06480
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.31674
34 13F+1 0.00000 0.00000
35 13F-1 -0.72642 0.00000
36 13F+2 0.00000 0.72456
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000
39 13F-3 0.45603 0.00000
40 14F 0 0.00000 0.14369
41 14F+1 0.00000 0.00000
42 14F-1 -0.49238 0.00000
43 14F+2 0.00000 0.33043
44 14F-2 0.00000 0.00000
45 14F+3 0.00000 0.00000
46 14F-3 0.24438 0.00000
47 2 H 1S -0.13720 0.21752
48 2S 10.35017 -8.28058
49 3S 7.48404 -5.14354
50 4S 0.53005 -0.24832
51 5PX 0.00000 0.00000
52 5PY -0.60383 0.31567
53 5PZ 0.56775 -0.19764
54 6PX 0.00000 0.00000
55 6PY -4.14510 3.60999
56 6PZ 3.21743 -3.32819
57 7PX 0.00000 0.00000
58 7PY -1.60132 1.52945
59 7PZ 1.34125 -1.47122
60 8D 0 0.11284 -0.10709
61 8D+1 0.00000 0.00000
62 8D-1 -1.10466 0.72533
63 8D+2 -0.67182 0.42001
64 8D-2 0.00000 0.00000
65 9D 0 -0.02831 -0.27642
66 9D+1 0.00000 0.00000
67 9D-1 -0.55763 0.93042
68 9D+2 -0.35570 0.51218
69 9D-2 0.00000 0.00000
70 3 H 1S 0.13720 0.21752
71 2S -10.35017 -8.28058
72 3S -7.48404 -5.14354
73 4S -0.53005 -0.24832
74 5PX 0.00000 0.00000
75 5PY -0.60383 -0.31567
76 5PZ -0.56775 -0.19764
77 6PX 0.00000 0.00000
78 6PY -4.14510 -3.60999
79 6PZ -3.21743 -3.32819
80 7PX 0.00000 0.00000
81 7PY -1.60132 -1.52945
82 7PZ -1.34125 -1.47122
83 8D 0 -0.11284 -0.10709
84 8D+1 0.00000 0.00000
85 8D-1 -1.10466 -0.72533
86 8D+2 0.67182 0.42001
87 8D-2 0.00000 0.00000
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68 9D+2 0.00000 -0.00005 0.00003 0.00000 -0.00001
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71 2S 0.00000 -0.00054 -0.00126 0.00000 -0.00187
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73 4S 0.00000 -0.00009 0.00012 0.00000 0.00004
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67 9D-1 -0.00003 0.00000 0.00008 -0.00007 -0.00001
68 9D+2 -0.00002 0.00000 0.00007 -0.00006 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 2S -0.00301 0.00000 -0.00214 0.00246 -0.00049
72 3S -0.00028 0.00000 0.00089 -0.00081 -0.00006
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76 5PZ -0.00008 0.00000 -0.00012 0.00013 -0.00001
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68 9D+2 0.00000 0.00002 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000
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73 4S 0.00000 0.00002 0.00001 0.00000 -0.00217
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75 5PY 0.00000 0.00004 0.00003 0.00000 0.00244
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81 7PY 0.00000 -0.00003 -0.00002 0.00000 -0.00457
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91 9D+2 0.00000 0.00002 0.00001 0.00000 0.00062
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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73 4S -0.00269 0.00101 0.00023
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75 5PY 0.00309 -0.00015 -0.00011 0.00000 0.00018
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85 8D-1 0.00078 -0.00015 -0.00004 0.00000 0.00004
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90 9D-1 -0.00097 -0.00006 0.00002 0.00000 -0.00006
91 9D+2 0.00078 0.00001 -0.00002 0.00000 0.00005
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 5PZ 0.00014
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78 6PY -0.00006 0.00000 0.00010
79 6PZ 0.00007 0.00000 -0.00013 0.00018
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81 7PY -0.00028 0.00000 0.00008 -0.00009 0.00000
82 7PZ -0.00028 0.00000 0.00009 -0.00011 0.00000
83 8D 0 0.00001 0.00000 -0.00002 0.00003 0.00000
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85 8D-1 0.00004 0.00000 -0.00001 0.00001 0.00000
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91 9D+2 0.00003 0.00000 0.00001 -0.00002 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 8D 0 -0.00002 -0.00002 0.00001
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85 8D-1 -0.00008 -0.00008 0.00000 0.00000 0.00001
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90 9D-1 0.00008 0.00007 0.00001 0.00000 -0.00001
91 9D+2 -0.00007 -0.00006 0.00000 0.00000 0.00001
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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
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99717
2 2S -0.10839 0.25954
3 3S 0.01635 0.06063 0.01602
4 4S -0.07917 0.22574 0.05410 0.21124
5 5S -0.00719 0.02070 0.00509 0.02194 0.00270
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 -0.01446 0.03510 0.00978 0.06333 0.01155
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 -0.00998 0.03728 0.01109 0.07704 0.01486
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00219 0.00613 0.00158 0.00801 0.00120
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47 2 H 1S -0.01265 0.03188 0.00682 0.01410 -0.00109
48 2S -0.00691 0.01842 0.00342 -0.00296 -0.00360
49 3S 0.00852 -0.03030 -0.00753 -0.03199 -0.00391
50 4S 0.00061 -0.00185 -0.00045 -0.00175 -0.00019
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00110 -0.00248 -0.00052 -0.00089 0.00014
53 5PZ -0.00131 0.00317 0.00073 0.00251 0.00019
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00103 0.00231 0.00058 0.00289 0.00042
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57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00131 0.00492 0.00113 0.00320 0.00010
59 7PZ 0.00078 -0.00488 -0.00115 -0.00340 -0.00016
60 8D 0 -0.00024 0.00037 0.00009 0.00053 0.00009
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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63 8D+2 0.00012 0.00000 0.00002 0.00023 0.00006
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00037 0.00033 0.00008 0.00050 0.00008
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00005 0.00070 0.00015 0.00008 -0.00009
68 9D+2 -0.00029 0.00073 0.00015 0.00023 -0.00005
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.01265 0.03188 0.00682 0.01410 -0.00109
71 2S -0.00691 0.01842 0.00342 -0.00296 -0.00360
72 3S 0.00852 -0.03030 -0.00753 -0.03199 -0.00391
73 4S 0.00061 -0.00185 -0.00045 -0.00175 -0.00019
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00110 0.00248 0.00052 0.00089 -0.00014
76 5PZ -0.00131 0.00317 0.00073 0.00251 0.00019
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00103 -0.00231 -0.00058 -0.00289 -0.00042
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80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00131 -0.00492 -0.00113 -0.00320 -0.00010
82 7PZ 0.00078 -0.00488 -0.00115 -0.00340 -0.00016
83 8D 0 -0.00024 0.00037 0.00009 0.00053 0.00009
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31 12D+2 0.00000 0.00000 0.00041 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00093 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00038 0.00000 0.00000 0.00051
36 13F+2 0.00000 0.00000 -0.00008 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 0.00010 0.00000 0.00000 0.00013
40 14F 0 0.00000 0.00000 -0.00028 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00209 0.00000 0.00000 0.00277
43 14F+2 0.00000 0.00000 0.00029 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 -0.00032 0.00000 0.00000 -0.00043
47 2 H 1S 0.00000 0.03412 -0.02617 0.00000 0.04525
48 2S 0.00000 0.04509 -0.03998 0.00000 0.05979
49 3S 0.00000 -0.01217 -0.01657 0.00000 -0.01613
50 4S 0.00000 -0.00353 -0.00057 0.00000 -0.00468
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00164 0.00249 0.00000 -0.00217
53 5PZ 0.00000 0.00232 -0.00012 0.00000 0.00307
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00113 0.00230 0.00000 0.00150
56 6PZ 0.00000 0.00182 0.00313 0.00000 0.00241
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00501 -0.00177 0.00000 0.00664
59 7PZ 0.00000 -0.00504 0.00127 0.00000 -0.00669
60 8D 0 0.00000 0.00031 0.00052 0.00000 0.00041
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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91 9D+2 0.00078 0.00001 -0.00002 0.00000 0.00005
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 5PZ 0.00014
77 6PX 0.00000 0.00000
78 6PY -0.00006 0.00000 0.00010
79 6PZ 0.00007 0.00000 -0.00013 0.00018
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81 7PY -0.00028 0.00000 0.00008 -0.00009 0.00000
82 7PZ -0.00028 0.00000 0.00009 -0.00011 0.00000
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85 8D-1 0.00004 0.00000 -0.00001 0.00001 0.00000
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81 7PY 0.00061
82 7PZ 0.00059 0.00058
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91 92
91 9D+2 0.00001
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Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.99435
2 2S -0.02240 0.51909
3 3S 0.01690 0.09277 0.03204
4 4S -0.02335 0.37692 0.05797 0.42248
5 5S -0.00097 0.02078 0.00277 0.03573 0.00539
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00137 -0.03269 -0.00469 -0.04913 -0.00598
50 4S 0.00005 -0.00118 -0.00015 -0.00204 -0.00033
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53 5PZ -0.00003 0.00087 0.00015 0.00033 0.00001
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00024 -0.00191 -0.00043 -0.00151 -0.00007
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58 7PY 0.00021 -0.00422 -0.00065 -0.00283 -0.00005
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65 9D 0 -0.00002 0.00003 0.00001 0.00002 0.00000
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70 3 H 1S -0.00020 0.01419 0.00124 0.00721 -0.00038
71 2S -0.00099 0.01744 0.00195 -0.00336 -0.00315
72 3S 0.00137 -0.03269 -0.00469 -0.04913 -0.00598
73 4S 0.00005 -0.00118 -0.00015 -0.00204 -0.00033
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00003 0.00081 0.00013 0.00014 -0.00001
76 5PZ -0.00003 0.00087 0.00015 0.00033 0.00001
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00024 -0.00191 -0.00043 -0.00151 -0.00007
79 6PZ -0.00016 0.00099 0.00024 0.00112 0.00006
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00021 -0.00422 -0.00065 -0.00283 -0.00005
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6 6PX 0.00000
7 6PY 0.00000 0.11593
8 6PZ 0.00000 0.00000 0.15618
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48 2S 0.00000 0.01421 0.01060 0.00000 0.04991
49 3S 0.00000 -0.00154 0.00177 0.00000 -0.00702
50 4S 0.00000 -0.00006 0.00001 0.00000 -0.00035
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00038 0.00068 0.00000 0.00040
53 5PZ 0.00000 0.00063 0.00002 0.00000 0.00129
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.00021 0.00098 0.00000 -0.00001
56 6PZ 0.00000 0.00078 -0.00010 0.00000 0.00173
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63 8D+2 0.00000 0.00001 0.00016 0.00000 -0.00001
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70 3 H 1S 0.00000 0.00650 0.00419 0.00000 0.02825
71 2S 0.00000 0.01421 0.01060 0.00000 0.04991
72 3S 0.00000 -0.00154 0.00177 0.00000 -0.00702
73 4S 0.00000 -0.00006 0.00001 0.00000 -0.00035
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00038 0.00068 0.00000 0.00040
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81 7PY 0.00000 0.00062 -0.00018 0.00000 0.00322
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86 8D+2 0.00000 0.00001 0.00016 0.00000 -0.00001
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91 9D+2 0.00000 0.00005 -0.00017 0.00000 0.00020
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.28109
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000 0.13273
14 8PZ 0.13289 0.00000 0.00000 0.13966
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00612 0.00000 0.00000
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48 2S 0.03862 0.00000 0.04472 0.02862 0.00000
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72 3S 0.00780 0.00000 -0.01044 0.01101 0.00000
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88 9D 0 0.00000 0.00008 0.00017 0.00002 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
91 9D+2 0.00000 -0.00016 -0.00029 -0.00004 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00000
52 5PY 0.00000 0.00036
53 5PZ 0.00000 0.00000 0.00027
54 6PX 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00003 0.00000 0.00000 0.00019
56 6PZ 0.00000 0.00000 0.00008 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 -0.00010 0.00000 0.00000 0.00009
59 7PZ 0.00000 0.00000 -0.00010 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00026
71 2S 0.00000 0.00007 0.00000 0.00000 0.00107
72 3S 0.00000 0.00007 0.00000 0.00000 0.00020
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00002 0.00000 0.00000 0.00004
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00004
82 7PZ 0.00000 0.00000 0.00002 0.00000 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 0.00000 0.00000 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 0.00000 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 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.00036
57 7PX 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00122
59 7PZ -0.00013 0.00000 0.00000 0.00117
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00000 0.00071 0.00000 0.00001
71 2S 0.00000 0.00000 0.00235 0.00000 0.00004
72 3S 0.00000 0.00000 -0.00108 0.00000 0.00000
73 4S 0.00000 0.00000 -0.00013 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00000 -0.00004 0.00000 0.00000
79 6PZ 0.00002 0.00000 0.00000 0.00011 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 -0.00002 0.00000 0.00000
82 7PZ 0.00011 0.00000 0.00000 -0.00035 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 0.00000 0.00000 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 0.00004 0.00000 0.00000 0.00001 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00000
62 8D-1 0.00000 0.00002
63 8D+2 0.00000 0.00000 0.00001
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00000 0.00001 0.00000 0.00008
71 2S 0.00000 0.00000 0.00003 0.00000 0.00017
72 3S 0.00000 0.00000 0.00001 0.00000 0.00002
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 7PZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 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 0.00005
68 9D+2 0.00000 0.00000 0.00003
69 9D-2 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00000 0.00000 -0.00016 0.00000 0.07333
71 2S 0.00000 0.00000 -0.00029 0.00000 0.06562
72 3S 0.00000 0.00000 -0.00004 0.00000 -0.00426
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00062
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000
79 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 7PZ 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 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 0.00002 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 2S 0.12197
72 3S -0.00693 0.01646
73 4S -0.00200 0.00144 0.00046
74 5PX 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00036
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00010
82 7PZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 5PZ 0.00027
77 6PX 0.00000 0.00000
78 6PY 0.00000 0.00000 0.00019
79 6PZ 0.00008 0.00000 0.00000 0.00036
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00009 0.00000 0.00000
82 7PZ -0.00010 0.00000 0.00000 -0.00013 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 0.00000 0.00000 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 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 7PY 0.00122
82 7PZ 0.00000 0.00117
83 8D 0 0.00000 0.00000 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00000 0.00000 -0.00001
91 9D+2 0.00000 0.00000 0.00000 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 0.00000
88 9D 0 0.00000 0.00000 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00005
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
91 92
91 9D+2 0.00003
92 9D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96556 0.98278 0.98278 0.00000
2 2S 0.96745 0.48373 0.48373 0.00000
3 3S 0.19665 0.09832 0.09832 0.00000
4 4S 0.76447 0.38224 0.38224 0.00000
5 5S 0.04379 0.02190 0.02190 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000
7 6PY 0.28048 0.14024 0.14024 0.00000
8 6PZ 0.35494 0.17747 0.17747 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.56366 0.28183 0.28183 0.00000
11 7PZ 0.69025 0.34513 0.34513 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000
13 8PY 0.39303 0.19651 0.19651 0.00000
14 8PZ 0.42205 0.21102 0.21102 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000
16 9PY 0.01336 0.00668 0.00668 0.00000
17 9PZ 0.01974 0.00987 0.00987 0.00000
18 10D 0 0.00100 0.00050 0.00050 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00875 0.00437 0.00437 0.00000
21 10D+2 0.00187 0.00093 0.00093 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00430 0.00215 0.00215 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.04066 0.02033 0.02033 0.00000
26 11D+2 0.00718 0.00359 0.00359 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00237 0.00118 0.00118 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.02008 0.01004 0.01004 0.00000
31 12D+2 0.00102 0.00051 0.00051 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00027 0.00014 0.00014 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00024 0.00012 0.00012 0.00000
36 13F+2 0.00072 0.00036 0.00036 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.00004 -0.00002 -0.00002 0.00000
40 14F 0 0.00014 0.00007 0.00007 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00168 0.00084 0.00084 0.00000
43 14F+2 0.00087 0.00044 0.00044 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00019 0.00010 0.00010 0.00000
47 2 H 1S 0.26129 0.13064 0.13064 0.00000
48 2S 0.40782 0.20391 0.20391 0.00000
49 3S -0.06908 -0.03454 -0.03454 0.00000
50 4S -0.00459 -0.00229 -0.00229 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00472 0.00236 0.00236 0.00000
53 5PZ 0.00387 0.00194 0.00194 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00273 0.00136 0.00136 0.00000
56 6PZ 0.00862 0.00431 0.00431 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00488 0.00244 0.00244 0.00000
59 7PZ -0.00664 -0.00332 -0.00332 0.00000
60 8D 0 0.00064 0.00032 0.00032 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00066 0.00033 0.00033 0.00000
63 8D+2 0.00037 0.00018 0.00018 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00165 0.00082 0.00082 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00087 0.00043 0.00043 0.00000
68 9D+2 -0.00116 -0.00058 -0.00058 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.26129 0.13064 0.13064 0.00000
71 2S 0.40782 0.20391 0.20391 0.00000
72 3S -0.06908 -0.03454 -0.03454 0.00000
73 4S -0.00459 -0.00229 -0.00229 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00472 0.00236 0.00236 0.00000
76 5PZ 0.00387 0.00194 0.00194 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00273 0.00136 0.00136 0.00000
79 6PZ 0.00862 0.00431 0.00431 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00488 0.00244 0.00244 0.00000
82 7PZ -0.00664 -0.00332 -0.00332 0.00000
83 8D 0 0.00064 0.00032 0.00032 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00066 0.00033 0.00033 0.00000
86 8D+2 0.00037 0.00018 0.00018 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00165 0.00082 0.00082 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00087 0.00043 0.00043 0.00000
91 9D+2 -0.00116 -0.00058 -0.00058 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 6.244736 0.260987 0.260987
2 H 0.260987 0.322141 0.033517
3 H 0.260987 0.033517 0.322141
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.766710 0.000000
2 H 0.383355 0.000000
3 H 0.383355 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 25.3400
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.8841 Tot= 1.8841
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.4587 YY= -7.2620 ZZ= -9.6005
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3151 YY= 0.5117 ZZ= -1.8268
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.4533 XYY= 0.0000
XXY= 0.0000 XXZ= -0.7487 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.5425 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.3248 YYYY= -14.9101 ZZZZ= -18.6935 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.8104 XXZZ= -4.2044 YYZZ= -5.2341
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.989546625603D+00 E-N=-1.022921625352D+02 KE= 3.882123609594D+01
Symmetry A1 KE= 3.687274552289D+01
Symmetry A2 KE= 1.268409304331D-34
Symmetry B1 KE= 8.805658657730D-33
Symmetry B2 KE= 1.948490573051D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.296973 16.036021
2 (A1)--O -0.891638 1.254581
3 (B2)--O -0.558345 0.974245
4 (A1)--O -0.399849 1.145771
5 (B1)--V 0.024482 0.442073
6 (A1)--V 0.028531 0.061985
7 (B2)--V 0.047555 0.064088
8 (A1)--V 0.094654 0.136692
9 (B1)--V 0.121751 0.458852
10 (B2)--V 0.129202 0.145980
11 (A1)--V 0.142751 0.280511
12 (B2)--V 0.218577 0.403491
13 (A1)--V 0.241913 0.326386
14 (A1)--V 0.258147 0.371449
15 (A2)--V 0.267081 0.307378
16 (B1)--V 0.280594 0.373674
17 (B2)--V 0.338405 0.395166
18 (A1)--V 0.353029 0.453349
19 (B1)--V 0.372926 0.488091
20 (B2)--V 0.378273 0.394179
21 (A2)--V 0.395602 0.404579
22 (A1)--V 0.399346 0.607818
23 (A1)--V 0.416358 0.554770
24 (B2)--V 0.428193 0.771953
25 (B2)--V 0.625317 0.946022
26 (A1)--V 0.634484 0.969151
27 (B1)--V 0.637050 1.247666
28 (A1)--V 0.701409 1.345952
29 (B1)--V 0.816953 0.907804
30 (A1)--V 0.832483 0.987592
31 (B2)--V 0.846802 1.330061
32 (A2)--V 0.850423 1.015404
33 (B1)--V 0.935746 1.070559
34 (B2)--V 0.947553 1.075883
35 (A1)--V 0.959026 1.632057
36 (B2)--V 0.984297 1.150091
37 (A2)--V 1.024016 1.125708
38 (A1)--V 1.032069 1.157712
39 (B2)--V 1.065457 1.147340
40 (A1)--V 1.079113 1.164659
41 (B1)--V 1.108645 1.281344
42 (A1)--V 1.132120 1.295038
43 (A2)--V 1.169010 1.296001
44 (B1)--V 1.273717 1.388602
45 (A1)--V 1.286146 1.425504
46 (B2)--V 1.298904 1.355503
47 (A2)--V 1.329352 1.389726
48 (A1)--V 1.439751 1.557237
49 (B1)--V 1.446703 1.533444
50 (B2)--V 1.519745 1.625078
51 (A1)--V 1.535234 2.142774
52 (B2)--V 1.620727 1.957854
53 (B1)--V 1.698924 2.379687
54 (B2)--V 1.827447 2.401769
55 (B2)--V 1.959974 2.441919
56 (A2)--V 1.961225 2.159476
57 (A1)--V 2.056881 2.387721
58 (A1)--V 2.167479 3.595057
59 (B1)--V 2.824016 5.130580
60 (A1)--V 2.872622 4.119406
61 (B2)--V 2.925702 3.869255
62 (A1)--V 3.065680 5.567377
63 (A2)--V 3.222596 4.075028
64 (B1)--V 3.282176 4.114788
65 (A1)--V 3.341223 4.015714
66 (B1)--V 3.406310 3.848530
67 (B2)--V 3.476371 4.066317
68 (A1)--V 3.521794 4.518063
69 (B2)--V 3.566675 5.012386
70 (B1)--V 3.615639 4.500937
71 (A1)--V 3.641644 4.476445
72 (A2)--V 3.702806 4.358033
73 (B2)--V 3.734901 4.819199
74 (A1)--V 3.857385 4.595576
75 (A2)--V 3.968409 4.283995
76 (B2)--V 4.003588 5.464429
77 (A1)--V 4.188732 4.711684
78 (B2)--V 4.197408 4.570199
79 (B1)--V 4.335960 4.702396
80 (A1)--V 4.497074 5.016218
81 (B1)--V 4.558528 5.132555
82 (A2)--V 4.668079 5.114740
83 (B2)--V 4.846143 5.265722
84 (B2)--V 4.979647 5.598186
85 (B1)--V 5.016915 5.560631
86 (A2)--V 5.146402 5.791174
87 (A1)--V 5.221527 6.965625
88 (A1)--V 5.308626 6.461200
89 (B2)--V 5.569353 6.489153
90 (A1)--V 5.616473 6.446402
91 (B2)--V 6.506154 7.476384
92 (A1)--V 13.988672 32.849844
Total kinetic energy from orbitals= 3.882123609594D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 6.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\C\H,1,1.1179292
1\H,1,1.11792921,2,99.85526193\\Version=ES64L-G09RevD.01\State=1-A1\HF
=-38.892721\MP2=-39.0341421\MP3=-39.0539015\PUHF=-38.892721\PMP2-0=-39
.0341421\MP4SDQ=-39.0571151\CCSD=-39.05934\CCSD(T)=-39.0644646\RMSD=7.
072e-09\PG=C02V [C2(C1),SGV(H2)]\\@
I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND.
-- LINUS OF PEANUTS
Job cpu time: 0 days 1 hours 8 minutes 23.9 seconds.
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 22:15:57 2019.
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