loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
134d18156a
srDFT_G2/G09/Large_core/Molecules/avtz/H2O.out

5507 lines
362 KiB
Plaintext
Raw Normal View History

aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=H2O.inp
Output=H2O.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-125354.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 125355.
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
5-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 Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 OH
H 1 OH 2 HOH
Variables:
OH 0.9621
HOH 103.71685
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= 16 1 1
AtmWgt= 15.9949146 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= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Fri Apr 5 05:59:00 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 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.962102
3 1 0 0.934663 0.000000 -0.228137
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.962102 0.000000
3 H 0.962102 1.513362 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),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 8 0 0.000000 0.000000 0.118840
2 1 0 0.000000 0.756681 -0.475361
3 1 0 0.000000 -0.756681 -0.475361
---------------------------------------------------------------------
Rotational constants (GHZ): 799.6146733 437.9012675 282.9476917
Leave Link 202 at Fri Apr 5 05:59:00 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 O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.224575418368
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.224575418368
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.224575418368
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.224575418368
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.224575418368
0.7376000000D-01 0.1000000000D+01
Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.224575418368
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.224575418368
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.224575418368
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.224575418368
0.5974000000D-01 0.1000000000D+01
Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.224575418368
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.224575418368
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.224575418368
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.224575418368
0.1428000000D+01 0.1000000000D+01
Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.224575418368
0.5000000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.429920183864 -0.898301673472
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 1.429920183864 -0.898301673472
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.429920183864 -0.898301673472
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.429920183864 -0.898301673472
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.429920183864 -0.898301673472
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.429920183864 -0.898301673472
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.429920183864 -0.898301673472
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.429920183864 -0.898301673472
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.429920183864 -0.898301673472
0.2470000000D+00 0.1000000000D+01
Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.429920183864 -0.898301673472
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 -1.429920183864 -0.898301673472
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.429920183864 -0.898301673472
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.429920183864 -0.898301673472
0.2526000000D-01 0.1000000000D+01
Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.429920183864 -0.898301673472
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.429920183864 -0.898301673472
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.429920183864 -0.898301673472
0.1020000000D+00 0.1000000000D+01
Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.429920183864 -0.898301673472
0.1057000000D+01 0.1000000000D+01
Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.429920183864 -0.898301673472
0.2470000000D+00 0.1000000000D+01
There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
There are 35 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 18 symmetry adapted basis functions of B1 symmetry.
There are 27 symmetry adapted basis functions of B2 symmetry.
92 basis functions, 126 primitive gaussians, 105 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 9.1500165173 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 Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 1.3
(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= 4.78D-04 NBF= 35 12 18 27
NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27
Leave Link 302 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -76.1531072421015
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (A1)
(B1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (B1)
(B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (B2)
(A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1)
(A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B1)
(A2) (A1) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1)
(B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (A1) (A2)
(B2) (A2) (A1) (A1) (B2) (B2) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Fri Apr 5 05:59:00 2019, MaxMem= 13421772800 cpu: 4.9
(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= -75.9711663033192
DIIS: error= 5.57D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -75.9711663033192 IErMin= 1 ErrMin= 5.57D-02
ErrMax= 5.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-01 BMatP= 2.03D-01
IDIUse=3 WtCom= 4.43D-01 WtEn= 5.57D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.452 Goal= None Shift= 0.000
GapD= 0.452 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.15D-03 MaxDP=4.86D-02 OVMax= 1.24D-01
Cycle 2 Pass 1 IDiag 1:
E= -76.0230554321362 Delta-E= -0.051889128817 Rises=F Damp=F
DIIS: error= 3.81D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -76.0230554321362 IErMin= 2 ErrMin= 3.81D-02
ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-02 BMatP= 2.03D-01
IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01
Coeff-Com: 0.324D+00 0.676D+00
Coeff-En: 0.205D+00 0.795D+00
Coeff: 0.279D+00 0.721D+00
Gap= 0.566 Goal= None Shift= 0.000
RMSDP=1.31D-03 MaxDP=3.46D-02 DE=-5.19D-02 OVMax= 6.53D-02
Cycle 3 Pass 1 IDiag 1:
E= -76.0583955474333 Delta-E= -0.035340115297 Rises=F Damp=F
DIIS: error= 7.73D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -76.0583955474333 IErMin= 3 ErrMin= 7.73D-03
ErrMax= 7.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 5.98D-02
IDIUse=3 WtCom= 9.23D-01 WtEn= 7.73D-02
Coeff-Com: -0.308D-01 0.147D+00 0.884D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.284D-01 0.136D+00 0.893D+00
Gap= 0.537 Goal= None Shift= 0.000
RMSDP=2.17D-04 MaxDP=4.12D-03 DE=-3.53D-02 OVMax= 1.26D-02
Cycle 4 Pass 1 IDiag 1:
E= -76.0601626407754 Delta-E= -0.001767093342 Rises=F Damp=F
DIIS: error= 8.02D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -76.0601626407754 IErMin= 4 ErrMin= 8.02D-04
ErrMax= 8.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 2.83D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03
Coeff-Com: 0.698D-02-0.546D-01-0.248D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.692D-02-0.542D-01-0.246D+00 0.129D+01
Gap= 0.539 Goal= None Shift= 0.000
RMSDP=3.78D-05 MaxDP=7.12D-04 DE=-1.77D-03 OVMax= 2.24D-03
Cycle 5 Pass 1 IDiag 1:
E= -76.0601861573542 Delta-E= -0.000023516579 Rises=F Damp=F
DIIS: error= 2.22D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -76.0601861573542 IErMin= 5 ErrMin= 2.22D-04
ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-07 BMatP= 1.33D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.22D-03
Coeff-Com: 0.236D-03 0.227D-02 0.797D-02-0.279D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.235D-03 0.226D-02 0.796D-02-0.279D+00 0.127D+01
Gap= 0.539 Goal= None Shift= 0.000
RMSDP=1.10D-05 MaxDP=2.30D-04 DE=-2.35D-05 OVMax= 7.02D-04
Cycle 6 Pass 1 IDiag 1:
E= -76.0601877910114 Delta-E= -0.000001633657 Rises=F Damp=F
DIIS: error= 3.61D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -76.0601877910114 IErMin= 6 ErrMin= 3.61D-05
ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-08 BMatP= 6.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01
Coeff: -0.262D-03 0.120D-02 0.504D-02 0.228D-01-0.331D+00 0.130D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=2.22D-06 MaxDP=5.39D-05 DE=-1.63D-06 OVMax= 1.46D-04
Cycle 7 Pass 1 IDiag 1:
E= -76.0601878489409 Delta-E= -0.000000057930 Rises=F Damp=F
DIIS: error= 6.69D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -76.0601878489409 IErMin= 7 ErrMin= 6.69D-06
ErrMax= 6.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-10 BMatP= 1.95D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00
Coeff-Com: 0.117D+01
Coeff: 0.295D-04-0.328D-03-0.146D-02 0.141D-01-0.203D-01-0.162D+00
Coeff: 0.117D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=3.19D-07 MaxDP=7.05D-06 DE=-5.79D-08 OVMax= 2.51D-05
Cycle 8 Pass 1 IDiag 1:
E= -76.0601878507665 Delta-E= -0.000000001826 Rises=F Damp=F
DIIS: error= 1.36D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -76.0601878507665 IErMin= 8 ErrMin= 1.36D-06
ErrMax= 1.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-11 BMatP= 8.59D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01
Coeff-Com: -0.328D+00 0.133D+01
Coeff: 0.652D-05 0.166D-04 0.131D-03-0.487D-02 0.216D-01-0.228D-01
Coeff: -0.328D+00 0.133D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.02D-07 MaxDP=2.12D-06 DE=-1.83D-09 OVMax= 6.56D-06
Cycle 9 Pass 1 IDiag 1:
E= -76.0601878508822 Delta-E= -0.000000000116 Rises=F Damp=F
DIIS: error= 1.40D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -76.0601878508822 IErMin= 9 ErrMin= 1.40D-07
ErrMax= 1.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-13 BMatP= 4.54D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02
Coeff-Com: 0.649D-01-0.351D+00 0.128D+01
Coeff: -0.185D-05 0.129D-05-0.118D-04 0.881D-03-0.417D-02 0.641D-02
Coeff: 0.649D-01-0.351D+00 0.128D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.66D-08 MaxDP=3.55D-07 DE=-1.16D-10 OVMax= 7.64D-07
Cycle 10 Pass 1 IDiag 1:
E= -76.0601878508840 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.05D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -76.0601878508840 IErMin=10 ErrMin= 3.05D-08
ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-14 BMatP= 7.31D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02
Coeff-Com: -0.137D-01 0.918D-01-0.496D+00 0.142D+01
Coeff: 0.552D-06-0.106D-05 0.837D-06-0.212D-03 0.106D-02-0.210D-02
Coeff: -0.137D-01 0.918D-01-0.496D+00 0.142D+01
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=3.97D-09 MaxDP=9.52D-08 DE=-1.79D-12 OVMax= 2.01D-07
SCF Done: E(ROHF) = -76.0601878509 A.U. after 10 cycles
NFock= 10 Conv=0.40D-08 -V/T= 2.0016
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.594092398327D+01 PE=-1.989023706142D+02 EE= 3.775124226275D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Apr 5 05:59:01 2019, MaxMem= 13421772800 cpu: 20.2
(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= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.11D-04
Largest core mixing into a valence orbital is 1.72D-05
Largest valence mixing into a core orbital is 1.11D-04
Largest core mixing into a valence orbital is 1.72D-05
Range of M.O.s used for correlation: 2 92
NBasis= 92 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 91 NOA= 4 NOB= 4 NVA= 87 NVB= 87
**** Warning!!: The largest alpha MO coefficient is 0.15836170D+02
**** Warning!!: The largest beta MO coefficient is 0.15836170D+02
Singles contribution to E2= -0.1063559754D-14
Leave Link 801 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 8.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 13421364696
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560
LnScr1= 2621440 LExtra= 0 Total= 6915784
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 4 LenV= 13421364696
LASXX= 368428 LTotXX= 368428 LenRXX= 718924
LTotAB= 350496 MaxLAS= 1379560 LenRXY= 0
NonZer= 1087352 LenScr= 2162688 LnRSAI= 1379560
LnScr1= 2621440 LExtra= 0 Total= 6882612
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8167197472D-02 E2= -0.3262111155D-01
alpha-beta T2 = 0.4743630980D-01 E2= -0.2035581150D+00
beta-beta T2 = 0.8167197472D-02 E2= -0.3262111155D-01
ANorm= 0.1031392605D+01
E2 = -0.2688003381D+00 EUMP2 = -0.76328988189029D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.76060187851D+02 E(PMP2)= -0.76328988189D+02
Leave Link 804 at Fri Apr 5 05:59:02 2019, MaxMem= 13421772800 cpu: 15.6
(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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.66586157D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 3.0236462D-02 conv= 1.00D-05.
RLE energy= -0.2647850077
E3= -0.25823948D-02 EROMP3= -0.76331570584D+02
E4(SDQ)= -0.25547628D-02 ROMP4(SDQ)= -0.76334125347D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26472412 E(Corr)= -76.324911968
NORM(A)= 0.10302514D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7766882D-01 conv= 1.00D-05.
RLE energy= -0.2652395672
DE(Corr)= -0.26719136 E(CORR)= -76.327379206 Delta=-2.47D-03
NORM(A)= 0.10302436D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4733080D-01 conv= 1.00D-05.
RLE energy= -0.2695070025
DE(Corr)= -0.26820174 E(CORR)= -76.328389591 Delta=-1.01D-03
NORM(A)= 0.10316527D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.0853834D-02 conv= 1.00D-05.
RLE energy= -0.2755720370
DE(Corr)= -0.27057929 E(CORR)= -76.330767137 Delta=-2.38D-03
NORM(A)= 0.10351580D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.6550079D-02 conv= 1.00D-05.
RLE energy= -0.2733199574
DE(Corr)= -0.27502941 E(CORR)= -76.335217256 Delta=-4.45D-03
NORM(A)= 0.10337648D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.6059197D-03 conv= 1.00D-05.
RLE energy= -0.2734553527
DE(Corr)= -0.27333577 E(CORR)= -76.333523618 Delta= 1.69D-03
NORM(A)= 0.10338717D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.1884440D-04 conv= 1.00D-05.
RLE energy= -0.2734528951
DE(Corr)= -0.27345390 E(CORR)= -76.333641752 Delta=-1.18D-04
NORM(A)= 0.10338748D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2840746D-04 conv= 1.00D-05.
RLE energy= -0.2734538048
DE(Corr)= -0.27345439 E(CORR)= -76.333642238 Delta=-4.85D-07
NORM(A)= 0.10338754D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.4186610D-05 conv= 1.00D-05.
RLE energy= -0.2734537032
DE(Corr)= -0.27345347 E(CORR)= -76.333641318 Delta= 9.20D-07
NORM(A)= 0.10338757D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5640283D-05 conv= 1.00D-05.
RLE energy= -0.2734535445
DE(Corr)= -0.27345367 E(CORR)= -76.333641518 Delta=-2.00D-07
NORM(A)= 0.10338757D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.2114988D-06 conv= 1.00D-05.
RLE energy= -0.2734536128
DE(Corr)= -0.27345360 E(CORR)= -76.333641454 Delta= 6.42D-08
NORM(A)= 0.10338757D+01
CI/CC converged in 11 iterations to DelEn= 6.42D-08 Conv= 1.00D-07 ErrA1= 5.21D-06 Conv= 1.00D-05
Largest amplitude= 2.17D-02
Time for triples= 6428.52 seconds.
T4(CCSD)= -0.90030904D-02
T5(CCSD)= 0.32412468D-03
CCSD(T)= -0.76342320420D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6816.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1)
(A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B1) (A1)
(B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1)
(B2) (A2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B2)
(A1) (B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (B1)
(A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (B1)
(A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (B2) (A1)
(B1) (A1) (A1) (B2) (B1) (A1) (B1) (B1) (B2) (A2)
(A1) (A2) (A1) (A1) (B2) (B2) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020
Alpha virt. eigenvalues -- 0.02933 0.04771 0.13583 0.15889 0.17522
Alpha virt. eigenvalues -- 0.18318 0.22692 0.24494 0.26553 0.29956
Alpha virt. eigenvalues -- 0.30986 0.36582 0.43716 0.46587 0.59889
Alpha virt. eigenvalues -- 0.65880 0.70761 0.72297 0.73165 0.83065
Alpha virt. eigenvalues -- 0.84661 0.89251 0.91232 0.91780 0.92245
Alpha virt. eigenvalues -- 0.93105 0.96048 1.02045 1.04271 1.08220
Alpha virt. eigenvalues -- 1.10792 1.17633 1.18211 1.26136 1.50962
Alpha virt. eigenvalues -- 1.53234 1.58108 1.80626 1.82300 1.98164
Alpha virt. eigenvalues -- 2.11708 2.26280 2.31532 2.32735 2.41817
Alpha virt. eigenvalues -- 2.42084 2.44340 2.48035 2.67688 2.69784
Alpha virt. eigenvalues -- 2.77098 2.81152 2.88349 3.65202 3.73675
Alpha virt. eigenvalues -- 4.01858 4.08128 4.15795 4.24772 4.28169
Alpha virt. eigenvalues -- 4.37133 4.37650 4.40434 4.51868 4.72509
Alpha virt. eigenvalues -- 4.84237 5.14413 5.15091 5.24340 5.31867
Alpha virt. eigenvalues -- 5.51964 5.65546 6.17917 6.51142 6.70857
Alpha virt. eigenvalues -- 6.90019 7.12966 7.25051 7.28966 7.31058
Alpha virt. eigenvalues -- 7.33154 7.35304 7.52668 7.88919 7.92187
Alpha virt. eigenvalues -- 8.79771 15.67935
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -20.56840 -1.35167 -0.71364 -0.58557 -0.51020
1 1 O 1S 0.97671 -0.20137 0.00000 -0.06502 0.00000
2 2S -0.00900 0.48756 0.00000 0.17634 0.00000
3 3S 0.04360 0.13277 0.00000 0.05257 0.00000
4 4S 0.00084 0.29437 0.00000 0.32856 0.00000
5 5S 0.00027 0.03473 0.00000 0.08304 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.35417
7 6PY 0.00000 0.00000 0.28418 0.00000 0.00000
8 6PZ -0.00187 -0.04442 0.00000 0.31158 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.45026
10 7PY 0.00000 0.00000 0.33971 0.00000 0.00000
11 7PZ 0.00160 -0.06329 0.00000 0.38220 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.32598
13 8PY 0.00000 0.00000 0.15892 0.00000 0.00000
14 8PZ -0.00027 -0.01749 0.00000 0.21327 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.03334
16 9PY 0.00000 0.00000 0.00843 0.00000 0.00000
17 9PZ -0.00017 -0.00283 0.00000 0.01335 0.00000
18 10D 0 0.00001 0.00098 0.00000 -0.00591 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00578
20 10D-1 0.00000 0.00000 -0.01273 0.00000 0.00000
21 10D+2 -0.00006 -0.00358 0.00000 0.00361 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00009 0.00366 0.00000 -0.01611 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01430
25 11D-1 0.00000 0.00000 -0.02335 0.00000 0.00000
26 11D+2 0.00053 -0.00833 0.00000 0.00120 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00009 0.00078 0.00000 -0.00414 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00544
30 12D-1 0.00000 0.00000 -0.00067 0.00000 0.00000
31 12D+2 -0.00012 0.00308 0.00000 -0.00915 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00002 0.00090 0.00000 0.00065 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00138
35 13F-1 0.00000 0.00000 -0.00010 0.00000 0.00000
36 13F+2 0.00000 0.00265 0.00000 -0.00276 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 -0.00352
39 13F-3 0.00000 0.00000 -0.00274 0.00000 0.00000
40 14F 0 -0.00008 -0.00054 0.00000 0.00164 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00086
42 14F-1 0.00000 0.00000 0.00239 0.00000 0.00000
43 14F+2 -0.00016 0.00048 0.00000 0.00043 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 -0.00131
46 14F-3 0.00000 0.00000 -0.00179 0.00000 0.00000
47 2 H 1S 0.00050 0.08802 0.13959 -0.08570 0.00000
48 2S 0.00097 0.07423 0.22184 -0.17834 0.00000
49 3S -0.00022 -0.01471 0.03641 -0.06465 0.00000
50 4S 0.00003 -0.00137 -0.00476 -0.00185 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.01059
52 5PY -0.00016 -0.01056 -0.00925 0.00960 0.00000
53 5PZ 0.00010 0.00749 0.01267 0.00134 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02986
55 6PY -0.00066 -0.00787 -0.01919 0.03252 0.00000
56 6PZ 0.00061 0.00556 0.02818 -0.00166 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.01839
58 7PY -0.00011 0.00506 0.00827 0.00471 0.00000
59 7PZ 0.00008 -0.00429 0.00021 0.00827 0.00000
60 8D 0 -0.00004 0.00010 0.00217 0.00197 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00291
62 8D-1 0.00012 -0.00210 -0.00620 0.00196 0.00000
63 8D+2 0.00004 -0.00129 -0.00309 0.00321 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00377
65 9D 0 0.00005 -0.00002 0.00230 0.00176 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00428
67 9D-1 -0.00040 0.00084 -0.00269 -0.00193 0.00000
68 9D+2 -0.00023 0.00046 0.00095 0.00227 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00604
70 3 H 1S 0.00050 0.08802 -0.13959 -0.08570 0.00000
71 2S 0.00097 0.07423 -0.22184 -0.17834 0.00000
72 3S -0.00022 -0.01471 -0.03641 -0.06465 0.00000
73 4S 0.00003 -0.00137 0.00476 -0.00185 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.01059
75 5PY 0.00016 0.01056 -0.00925 -0.00960 0.00000
76 5PZ 0.00010 0.00749 -0.01267 0.00134 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.02986
78 6PY 0.00066 0.00787 -0.01919 -0.03252 0.00000
79 6PZ 0.00061 0.00556 -0.02818 -0.00166 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.01839
81 7PY 0.00011 -0.00506 0.00827 -0.00471 0.00000
82 7PZ 0.00008 -0.00429 -0.00021 0.00827 0.00000
83 8D 0 -0.00004 0.00010 -0.00217 0.00197 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00291
85 8D-1 -0.00012 0.00210 -0.00620 -0.00196 0.00000
86 8D+2 0.00004 -0.00129 0.00309 0.00321 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00377
88 9D 0 0.00005 -0.00002 -0.00230 0.00176 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00428
90 9D-1 0.00040 -0.00084 -0.00269 0.00193 0.00000
91 9D+2 -0.00023 0.00046 -0.00095 0.00227 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00604
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 0.02933 0.04771 0.13583 0.15889 0.17522
1 1 O 1S -0.02289 0.00000 0.01437 0.00000 0.04979
2 2S 0.05656 0.00000 -0.05853 0.00000 -0.13749
3 3S 0.01248 0.00000 -0.01900 0.00000 -0.05620
4 4S 0.79823 0.00000 1.57582 0.00000 1.62868
5 5S 2.37806 0.00000 6.72203 0.00000 3.98016
6 6PX 0.00000 0.00000 0.00000 -0.08771 0.00000
7 6PY 0.00000 -0.02912 0.00000 0.00000 0.00000
8 6PZ -0.02923 0.00000 0.09061 0.00000 0.01815
9 7PX 0.00000 0.00000 0.00000 -0.08044 0.00000
10 7PY 0.00000 -0.07402 0.00000 0.00000 0.00000
11 7PZ -0.07247 0.00000 0.03564 0.00000 -0.05915
12 8PX 0.00000 0.00000 0.00000 0.03855 0.00000
13 8PY 0.00000 -0.53276 0.00000 0.00000 0.00000
14 8PZ -0.35038 0.00000 -0.42100 0.00000 -0.56500
15 9PX 0.00000 0.00000 0.00000 1.81945 0.00000
16 9PY 0.00000 -1.12898 0.00000 0.00000 0.00000
17 9PZ -0.22276 0.00000 -2.05539 0.00000 0.92640
18 10D 0 -0.00002 0.00000 -0.00017 0.00000 -0.00223
19 10D+1 0.00000 0.00000 0.00000 -0.00191 0.00000
20 10D-1 0.00000 -0.00005 0.00000 0.00000 0.00000
21 10D+2 0.00097 0.00000 -0.00075 0.00000 0.00260
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00695 0.00000 -0.00802 0.00000 0.01755
24 11D+1 0.00000 0.00000 0.00000 0.02835 0.00000
25 11D-1 0.00000 0.03014 0.00000 0.00000 0.00000
26 11D+2 -0.02294 0.00000 -0.01905 0.00000 -0.07221
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00081 0.00000 0.08496 0.00000 -0.12133
29 12D+1 0.00000 0.00000 0.00000 -0.20464 0.00000
30 12D-1 0.00000 0.12744 0.00000 0.00000 0.00000
31 12D+2 -0.05499 0.00000 -0.06053 0.00000 -0.09821
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00067 0.00000 0.00195 0.00000 0.00133
34 13F+1 0.00000 0.00000 0.00000 -0.00231 0.00000
35 13F-1 0.00000 -0.00089 0.00000 0.00000 0.00000
36 13F+2 0.00134 0.00000 0.00250 0.00000 0.00391
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00404 0.00000
39 13F-3 0.00000 0.00022 0.00000 0.00000 0.00000
40 14F 0 0.00455 0.00000 -0.00418 0.00000 0.02002
41 14F+1 0.00000 0.00000 0.00000 0.00814 0.00000
42 14F-1 0.00000 -0.00430 0.00000 0.00000 0.00000
43 14F+2 0.01122 0.00000 -0.00420 0.00000 0.02549
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.01106 0.00000
46 14F-3 0.00000 0.00912 0.00000 0.00000 0.00000
47 2 H 1S -0.00179 -0.00634 0.00101 0.00000 0.03039
48 2S -0.24207 0.25515 -0.24414 0.00000 -0.49495
49 3S -0.94829 1.37275 -3.22422 0.00000 -1.17582
50 4S -0.85611 3.42436 -0.73570 0.00000 -0.69519
51 5PX 0.00000 0.00000 0.00000 0.00047 0.00000
52 5PY -0.00205 -0.00056 0.00058 0.00000 0.01230
53 5PZ 0.00037 -0.00126 -0.00009 0.00000 -0.00783
54 6PX 0.00000 0.00000 0.00000 -0.03907 0.00000
55 6PY 0.07875 -0.06585 0.20894 0.00000 0.18595
56 6PZ -0.06044 0.07049 -0.13642 0.00000 -0.18479
57 7PX 0.00000 0.00000 0.00000 -0.56155 0.00000
58 7PY 0.21737 -0.28026 0.76933 0.00000 0.77927
59 7PZ -0.19814 0.32452 -0.47712 0.00000 -0.89670
60 8D 0 -0.00111 -0.00004 -0.00177 0.00000 -0.00269
61 8D+1 0.00000 0.00000 0.00000 0.00246 0.00000
62 8D-1 0.00486 -0.00455 0.01050 0.00000 0.01419
63 8D+2 0.00231 -0.00355 0.00826 0.00000 0.00392
64 8D-2 0.00000 0.00000 0.00000 -0.00202 0.00000
65 9D 0 -0.00318 0.01507 0.01468 0.00000 -0.02507
66 9D+1 0.00000 0.00000 0.00000 -0.04341 0.00000
67 9D-1 0.02739 -0.03266 0.08649 0.00000 0.10829
68 9D+2 0.01992 -0.00335 0.05828 0.00000 0.06404
69 9D-2 0.00000 0.00000 0.00000 0.06786 0.00000
70 3 H 1S -0.00179 0.00634 0.00101 0.00000 0.03039
71 2S -0.24207 -0.25515 -0.24414 0.00000 -0.49495
72 3S -0.94829 -1.37275 -3.22422 0.00000 -1.17582
73 4S -0.85611 -3.42436 -0.73570 0.00000 -0.69519
74 5PX 0.00000 0.00000 0.00000 0.00047 0.00000
75 5PY 0.00205 -0.00056 -0.00058 0.00000 -0.01230
76 5PZ 0.00037 0.00126 -0.00009 0.00000 -0.00783
77 6PX 0.00000 0.00000 0.00000 -0.03907 0.00000
78 6PY -0.07875 -0.06585 -0.20894 0.00000 -0.18595
79 6PZ -0.06044 -0.07049 -0.13642 0.00000 -0.18479
80 7PX 0.00000 0.00000 0.00000 -0.56155 0.00000
81 7PY -0.21737 -0.28026 -0.76933 0.00000 -0.77927
82 7PZ -0.19814 -0.32452 -0.47712 0.00000 -0.89670
83 8D 0 -0.00111 0.00004 -0.00177 0.00000 -0.00269
84 8D+1 0.00000 0.00000 0.00000 0.00246 0.00000
85 8D-1 -0.00486 -0.00455 -0.01050 0.00000 -0.01419
86 8D+2 0.00231 0.00355 0.00826 0.00000 0.00392
87 8D-2 0.00000 0.00000 0.00000 0.00202 0.00000
88 9D 0 -0.00318 -0.01507 0.01468 0.00000 -0.02507
89 9D+1 0.00000 0.00000 0.00000 -0.04341 0.00000
90 9D-1 -0.02739 -0.03266 -0.08649 0.00000 -0.10829
91 9D+2 0.01992 0.00335 0.05828 0.00000 0.06404
92 9D-2 0.00000 0.00000 0.00000 -0.06786 0.00000
11 12 13 14 15
(B2)--V (B2)--V (A1)--V (A2)--V (B1)--V
Eigenvalues -- 0.18318 0.22692 0.24494 0.26553 0.29956
1 1 O 1S 0.00000 0.00000 -0.00515 0.00000 0.00000
2 2S 0.00000 0.00000 -0.01308 0.00000 0.00000
3 3S 0.00000 0.00000 -0.00395 0.00000 0.00000
4 4S 0.00000 0.00000 0.15517 0.00000 0.00000
5 5S 0.00000 0.00000 2.61911 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08513
7 6PY 0.09430 0.06761 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00006 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.05216
10 7PY 0.00165 0.03222 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00032 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 1.93300
13 8PY -1.60777 0.80790 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.80055 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 1.91809
16 9PY -3.61538 1.70219 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.58715 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00652 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00638
20 10D-1 -0.00411 0.00387 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00424 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00525 0.00000
23 11D 0 0.00000 0.00000 -0.03534 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03315
25 11D-1 0.08937 0.01887 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.01265 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.01240 0.00000
28 12D 0 0.00000 0.00000 -0.64296 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.57059
30 12D-1 0.46402 -0.68577 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 -0.52024 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 -0.69001 0.00000
33 13F 0 0.00000 0.00000 -0.00615 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00570
35 13F-1 -0.00283 -0.00808 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 -0.00215 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 -0.01191 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00829
39 13F-3 -0.00108 0.00443 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.06477 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.04408
42 14F-1 -0.01498 0.05316 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.02638 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.09728 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.08734
46 14F-3 0.02901 -0.02728 0.00000 0.00000 0.00000
47 2 H 1S -0.00040 -0.04120 -0.03143 0.00000 0.00000
48 2S 0.90487 -0.66402 -0.12892 0.00000 0.00000
49 3S 4.88223 0.02158 -1.40121 0.00000 0.00000
50 4S 3.35072 -0.07110 -0.08987 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 -0.00133 0.00712
52 5PY -0.01093 -0.00037 0.00452 0.00000 0.00000
53 5PZ 0.00484 0.00921 0.00583 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.27748 -0.33644
55 6PY -0.24584 -0.00169 -0.17969 0.00000 0.00000
56 6PZ 0.25874 0.02132 -0.27806 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 1.79352 -1.89254
58 7PY -1.12000 -1.29649 -0.88744 0.00000 0.00000
59 7PZ 1.21452 0.78033 -1.07637 0.00000 0.00000
60 8D 0 0.00180 0.00158 -0.00374 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00333 -0.00580
62 8D-1 -0.01698 -0.00254 0.00955 0.00000 0.00000
63 8D+2 -0.01254 0.00194 -0.00737 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 -0.00448 0.00780
65 9D 0 0.04906 0.04869 -0.25852 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.22218 -0.19421
67 9D-1 -0.09543 -0.15020 0.02430 0.00000 0.00000
68 9D+2 0.00867 -0.15412 -0.13646 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 -0.24833 0.30678
70 3 H 1S 0.00040 0.04120 -0.03143 0.00000 0.00000
71 2S -0.90487 0.66402 -0.12892 0.00000 0.00000
72 3S -4.88223 -0.02158 -1.40121 0.00000 0.00000
73 4S -3.35072 0.07110 -0.08987 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00133 0.00712
75 5PY -0.01093 -0.00037 -0.00452 0.00000 0.00000
76 5PZ -0.00484 -0.00921 0.00583 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 -0.27748 -0.33644
78 6PY -0.24584 -0.00169 0.17969 0.00000 0.00000
79 6PZ -0.25874 -0.02132 -0.27806 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 -1.79352 -1.89254
81 7PY -1.12000 -1.29649 0.88744 0.00000 0.00000
82 7PZ -1.21452 -0.78033 -1.07637 0.00000 0.00000
83 8D 0 -0.00180 -0.00158 -0.00374 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 -0.00333 -0.00580
85 8D-1 -0.01698 -0.00254 -0.00955 0.00000 0.00000
86 8D+2 0.01254 -0.00194 -0.00737 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 -0.00448 -0.00780
88 9D 0 -0.04906 -0.04869 -0.25852 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 -0.22218 -0.19421
90 9D-1 -0.09543 -0.15020 -0.02430 0.00000 0.00000
91 9D+2 -0.00867 0.15412 -0.13646 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 -0.24833 -0.30678
16 17 18 19 20
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 0.30986 0.36582 0.43716 0.46587 0.59889
1 1 O 1S 0.01049 0.00000 -0.06692 0.00000 0.00000
2 2S -0.07910 0.00000 0.18104 0.00000 0.00000
3 3S -0.04756 0.00000 0.05222 0.00000 0.00000
4 4S 1.47085 0.00000 5.26161 0.00000 0.00000
5 5S 7.16150 0.00000 10.67802 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.01292 0.00000 -0.16672 0.07081
8 6PZ -0.08447 0.00000 -0.10520 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.01934 0.00000 -0.49151 0.00564
11 7PZ -0.17898 0.00000 -0.35274 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -1.20702 0.00000 -3.20360 -3.88241
14 8PZ -2.47492 0.00000 -0.77581 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -3.19457 0.00000 -2.94439 -2.28488
17 9PZ -2.42709 0.00000 -0.90698 0.00000 0.00000
18 10D 0 -0.00494 0.00000 0.00219 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00212 0.00000 -0.00777 0.01252
21 10D+2 0.00453 0.00000 0.00436 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.04620 0.00000 0.01270 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.01263 0.00000 0.19779 0.22061
26 11D+2 -0.06060 0.00000 -0.06671 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.45210 0.00000 -0.08971 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.13129 0.00000 0.10722 2.46996
31 12D+2 -0.35280 0.00000 0.27949 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00517 0.00000 0.00466 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 -0.00730 0.00000 -0.01251 0.00988
36 13F+2 -0.00237 0.00000 0.01599 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 -0.00416 0.00000 0.00776 -0.00659
40 14F 0 -0.01371 0.00000 -0.01170 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.06048 0.00000 0.03817 -0.17924
43 14F+2 0.08625 0.00000 -0.06215 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.03691 0.00000 0.02641 0.08936
47 2 H 1S -0.01426 -0.01863 -0.03436 0.02171 -0.10924
48 2S -1.38228 0.35191 -0.21815 1.18166 2.41589
49 3S -3.74122 -4.26748 -6.55446 11.39433 7.02427
50 4S -0.27227 0.66487 -0.70053 2.06210 0.86952
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00278 -0.00702 -0.01607 0.00004 -0.01342
53 5PZ -0.00966 -0.00341 0.01403 -0.00508 0.00385
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.47564 0.22435 0.32941 -0.45028 -0.53821
56 6PZ -0.08956 0.16509 -0.31133 0.49277 0.40073
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.02877 4.47221 2.20031 -3.53587 -1.41415
59 7PZ 0.88038 1.84447 -1.86628 2.43465 0.11411
60 8D 0 0.00192 0.00480 -0.00693 0.00544 -0.00318
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.01834 0.01147 0.02132 -0.03668 -0.02492
63 8D+2 0.02315 -0.00432 0.00764 -0.02377 -0.02026
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.09427 0.32033 -0.00777 0.10488 -0.18857
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.14653 -0.14942 0.39677 -0.31852 0.30223
68 9D+2 0.00402 0.41058 0.25105 -0.15922 0.16024
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.01426 0.01863 -0.03436 -0.02171 0.10924
71 2S -1.38228 -0.35191 -0.21815 -1.18166 -2.41589
72 3S -3.74122 4.26748 -6.55446 -11.39433 -7.02427
73 4S -0.27227 -0.66487 -0.70053 -2.06210 -0.86952
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00278 -0.00702 0.01607 0.00004 -0.01342
76 5PZ -0.00966 0.00341 0.01403 0.00508 -0.00385
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY -0.47564 0.22435 -0.32941 -0.45028 -0.53821
79 6PZ -0.08956 -0.16509 -0.31133 -0.49277 -0.40073
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.02877 4.47221 -2.20031 -3.53587 -1.41415
82 7PZ 0.88038 -1.84447 -1.86628 -2.43465 -0.11411
83 8D 0 0.00192 -0.00480 -0.00693 -0.00544 0.00318
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.01834 0.01147 -0.02132 -0.03668 -0.02492
86 8D+2 0.02315 0.00432 0.00764 0.02377 0.02026
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.09427 -0.32033 -0.00777 -0.10488 0.18857
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.14653 -0.14942 -0.39677 -0.31852 0.30223
91 9D+2 0.00402 -0.41058 0.25105 0.15922 -0.16024
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(A1)--V (A1)--V (A2)--V (B1)--V (A1)--V
Eigenvalues -- 0.65880 0.70761 0.72297 0.73165 0.83065
1 1 O 1S 0.00132 0.00608 0.00000 0.00000 -0.03439
2 2S -0.09077 -0.10672 0.00000 0.00000 0.08602
3 3S -0.02513 -0.03095 0.00000 0.00000 -0.01525
4 4S 1.41859 1.76286 0.00000 0.00000 3.90962
5 5S 4.67281 4.25816 0.00000 0.00000 0.20079
6 6PX 0.00000 0.00000 0.00000 0.01071 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00697 0.02812 0.00000 0.00000 -0.00404
9 7PX 0.00000 0.00000 0.00000 0.06493 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.07822 -0.09651 0.00000 0.00000 -0.18246
12 8PX 0.00000 0.00000 0.00000 2.09354 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 1.41517 -2.18276 0.00000 0.00000 -1.70146
15 9PX 0.00000 0.00000 0.00000 1.46547 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.28875 -1.82252 0.00000 0.00000 0.42440
18 10D 0 0.00379 0.01979 0.00000 0.00000 -0.00187
19 10D+1 0.00000 0.00000 0.00000 -0.02769 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.01680 -0.02221 0.00000 0.00000 0.00691
22 10D-2 0.00000 0.00000 0.01489 0.00000 0.00000
23 11D 0 -0.13447 0.02539 0.00000 0.00000 -0.04684
24 11D+1 0.00000 0.00000 0.00000 0.00563 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.09510 0.03263 0.00000 0.00000 -0.14210
27 11D-2 0.00000 0.00000 0.10324 0.00000 0.00000
28 12D 0 -1.35492 1.43786 0.00000 0.00000 -0.69109
29 12D+1 0.00000 0.00000 0.00000 -1.50478 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -1.40556 -0.26277 0.00000 0.00000 -1.20723
32 12D-2 0.00000 0.00000 2.05895 0.00000 0.00000
33 13F 0 -0.00872 0.00188 0.00000 0.00000 -0.01979
34 13F+1 0.00000 0.00000 0.00000 0.00063 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00180 -0.00238 0.00000 0.00000 -0.01500
37 13F-2 0.00000 0.00000 0.02352 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.02093 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.13646 -0.04480 0.00000 0.00000 0.22804
41 14F+1 0.00000 0.00000 0.00000 0.03158 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.05370 0.03580 0.00000 0.00000 0.22254
44 14F-2 0.00000 0.00000 -0.25390 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 -0.15538 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.05723 0.06505 0.00000 0.00000 -0.06608
48 2S -0.06364 -0.68748 0.00000 0.00000 -2.98780
49 3S -3.05235 -2.71803 0.00000 0.00000 0.28206
50 4S -0.13258 -0.09438 0.00000 0.00000 -0.08400
51 5PX 0.00000 0.00000 0.03610 0.03355 0.00000
52 5PY 0.02053 -0.02534 0.00000 0.00000 0.02553
53 5PZ 0.03372 -0.01621 0.00000 0.00000 -0.02295
54 6PX 0.00000 0.00000 -0.65548 -0.47740 0.00000
55 6PY -0.11972 0.54560 0.00000 0.00000 0.11298
56 6PZ -0.64697 0.07224 0.00000 0.00000 -0.51973
57 7PX 0.00000 0.00000 -1.69624 -1.46029 0.00000
58 7PY -0.47803 0.51563 0.00000 0.00000 -0.07618
59 7PZ -1.15700 0.73060 0.00000 0.00000 -0.24070
60 8D 0 -0.00999 -0.00671 0.00000 0.00000 -0.03314
61 8D+1 0.00000 0.00000 -0.01316 0.00312 0.00000
62 8D-1 0.02437 0.00258 0.00000 0.00000 0.01614
63 8D+2 -0.00890 0.02110 0.00000 0.00000 -0.01168
64 8D-2 0.00000 0.00000 0.01499 0.00913 0.00000
65 9D 0 -0.59770 0.46750 0.00000 0.00000 0.08011
66 9D+1 0.00000 0.00000 -0.52214 -0.51716 0.00000
67 9D-1 0.10856 0.00067 0.00000 0.00000 0.39504
68 9D+2 -0.33764 0.08380 0.00000 0.00000 -0.05363
69 9D-2 0.00000 0.00000 0.70910 0.33267 0.00000
70 3 H 1S 0.05723 0.06505 0.00000 0.00000 -0.06608
71 2S -0.06364 -0.68748 0.00000 0.00000 -2.98780
72 3S -3.05235 -2.71803 0.00000 0.00000 0.28206
73 4S -0.13258 -0.09438 0.00000 0.00000 -0.08400
74 5PX 0.00000 0.00000 -0.03610 0.03355 0.00000
75 5PY -0.02053 0.02534 0.00000 0.00000 -0.02553
76 5PZ 0.03372 -0.01621 0.00000 0.00000 -0.02295
77 6PX 0.00000 0.00000 0.65548 -0.47740 0.00000
78 6PY 0.11972 -0.54560 0.00000 0.00000 -0.11298
79 6PZ -0.64697 0.07224 0.00000 0.00000 -0.51973
80 7PX 0.00000 0.00000 1.69624 -1.46029 0.00000
81 7PY 0.47803 -0.51563 0.00000 0.00000 0.07618
82 7PZ -1.15700 0.73060 0.00000 0.00000 -0.24070
83 8D 0 -0.00999 -0.00671 0.00000 0.00000 -0.03314
84 8D+1 0.00000 0.00000 0.01316 0.00312 0.00000
85 8D-1 -0.02437 -0.00258 0.00000 0.00000 -0.01614
86 8D+2 -0.00890 0.02110 0.00000 0.00000 -0.01168
87 8D-2 0.00000 0.00000 0.01499 -0.00913 0.00000
88 9D 0 -0.59770 0.46750 0.00000 0.00000 0.08011
89 9D+1 0.00000 0.00000 0.52214 -0.51716 0.00000
90 9D-1 -0.10856 -0.00067 0.00000 0.00000 -0.39504
91 9D+2 -0.33764 0.08380 0.00000 0.00000 -0.05363
92 9D-2 0.00000 0.00000 0.70910 -0.33267 0.00000
26 27 28 29 30
(B1)--V (A1)--V (B2)--V (B1)--V (A2)--V
Eigenvalues -- 0.84661 0.89251 0.91232 0.91780 0.92245
1 1 O 1S 0.00000 -0.05401 0.00000 0.00000 0.00000
2 2S 0.00000 -0.00153 0.00000 0.00000 0.00000
3 3S 0.00000 -0.08337 0.00000 0.00000 0.00000
4 4S 0.00000 9.13225 0.00000 0.00000 0.00000
5 5S 0.00000 8.22424 0.00000 0.00000 0.00000
6 6PX -0.11427 0.00000 0.00000 -0.15894 0.00000
7 6PY 0.00000 0.00000 0.03737 0.00000 0.00000
8 6PZ 0.00000 0.23594 0.00000 0.00000 0.00000
9 7PX -0.21682 0.00000 0.00000 -0.39788 0.00000
10 7PY 0.00000 0.00000 0.19262 0.00000 0.00000
11 7PZ 0.00000 -0.07295 0.00000 0.00000 0.00000
12 8PX 3.43198 0.00000 0.00000 2.66041 0.00000
13 8PY 0.00000 0.00000 3.11914 0.00000 0.00000
14 8PZ 0.00000 -6.75851 0.00000 0.00000 0.00000
15 9PX 0.67514 0.00000 0.00000 0.17599 0.00000
16 9PY 0.00000 0.00000 0.95428 0.00000 0.00000
17 9PZ 0.00000 -1.13979 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.01721 0.00000 0.00000 0.00000
19 10D+1 0.01439 0.00000 0.00000 0.02910 0.00000
20 10D-1 0.00000 0.00000 -0.00525 0.00000 0.00000
21 10D+2 0.00000 0.01089 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.02890
23 11D 0 0.00000 0.14167 0.00000 0.00000 0.00000
24 11D+1 -0.13272 0.00000 0.00000 -0.16546 0.00000
25 11D-1 0.00000 0.00000 -0.02121 0.00000 0.00000
26 11D+2 0.00000 -0.35330 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.14192
28 12D 0 0.00000 1.02602 0.00000 0.00000 0.00000
29 12D+1 -1.39406 0.00000 0.00000 0.53569 0.00000
30 12D-1 0.00000 0.00000 -1.54598 0.00000 0.00000
31 12D+2 0.00000 -1.49026 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.13167
33 13F 0 0.00000 0.02623 0.00000 0.00000 0.00000
34 13F+1 -0.02851 0.00000 0.00000 0.01955 0.00000
35 13F-1 0.00000 0.00000 -0.00677 0.00000 0.00000
36 13F+2 0.00000 0.00673 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00109
38 13F+3 0.00121 0.00000 0.00000 0.02345 0.00000
39 13F-3 0.00000 0.00000 0.02543 0.00000 0.00000
40 14F 0 0.00000 -0.02088 0.00000 0.00000 0.00000
41 14F+1 0.17371 0.00000 0.00000 -0.07743 0.00000
42 14F-1 0.00000 0.00000 0.07651 0.00000 0.00000
43 14F+2 0.00000 0.28309 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.01205
45 14F+3 -0.08569 0.00000 0.00000 -0.18582 0.00000
46 14F-3 0.00000 0.00000 -0.15458 0.00000 0.00000
47 2 H 1S 0.00000 0.05153 0.00202 0.00000 0.00000
48 2S 0.00000 -5.01048 -2.54766 0.00000 0.00000
49 3S 0.00000 -4.83598 -0.64154 0.00000 0.00000
50 4S 0.00000 -0.33876 -0.47052 0.00000 0.00000
51 5PX 0.03124 0.00000 0.00000 0.00028 0.00182
52 5PY 0.00000 0.03183 0.02268 0.00000 0.00000
53 5PZ 0.00000 -0.04985 0.00137 0.00000 0.00000
54 6PX -0.61460 0.00000 0.00000 -0.30725 0.04529
55 6PY 0.00000 1.66582 0.02848 0.00000 0.00000
56 6PZ 0.00000 -0.71905 -0.15373 0.00000 0.00000
57 7PX -1.22243 0.00000 0.00000 -0.74998 0.54219
58 7PY 0.00000 0.74017 -0.40280 0.00000 0.00000
59 7PZ 0.00000 -0.05271 -0.71128 0.00000 0.00000
60 8D 0 0.00000 0.00839 0.02370 0.00000 0.00000
61 8D+1 -0.02140 0.00000 0.00000 -0.00403 -0.03009
62 8D-1 0.00000 0.08498 -0.00398 0.00000 0.00000
63 8D+2 0.00000 0.05827 -0.01206 0.00000 0.00000
64 8D-2 0.00130 0.00000 0.00000 0.02565 -0.00201
65 9D 0 0.00000 0.04402 -0.71393 0.00000 0.00000
66 9D+1 -0.15841 0.00000 0.00000 -0.90847 0.93958
67 9D-1 0.00000 -0.32281 0.22751 0.00000 0.00000
68 9D+2 0.00000 0.33996 0.13553 0.00000 0.00000
69 9D-2 1.13386 0.00000 0.00000 0.13517 -0.45417
70 3 H 1S 0.00000 0.05153 -0.00202 0.00000 0.00000
71 2S 0.00000 -5.01048 2.54766 0.00000 0.00000
72 3S 0.00000 -4.83598 0.64154 0.00000 0.00000
73 4S 0.00000 -0.33876 0.47052 0.00000 0.00000
74 5PX 0.03124 0.00000 0.00000 0.00028 -0.00182
75 5PY 0.00000 -0.03183 0.02268 0.00000 0.00000
76 5PZ 0.00000 -0.04985 -0.00137 0.00000 0.00000
77 6PX -0.61460 0.00000 0.00000 -0.30725 -0.04529
78 6PY 0.00000 -1.66582 0.02848 0.00000 0.00000
79 6PZ 0.00000 -0.71905 0.15373 0.00000 0.00000
80 7PX -1.22243 0.00000 0.00000 -0.74998 -0.54219
81 7PY 0.00000 -0.74017 -0.40280 0.00000 0.00000
82 7PZ 0.00000 -0.05271 0.71128 0.00000 0.00000
83 8D 0 0.00000 0.00839 -0.02370 0.00000 0.00000
84 8D+1 -0.02140 0.00000 0.00000 -0.00403 0.03009
85 8D-1 0.00000 -0.08498 -0.00398 0.00000 0.00000
86 8D+2 0.00000 0.05827 0.01206 0.00000 0.00000
87 8D-2 -0.00130 0.00000 0.00000 -0.02565 -0.00201
88 9D 0 0.00000 0.04402 0.71393 0.00000 0.00000
89 9D+1 -0.15841 0.00000 0.00000 -0.90847 -0.93958
90 9D-1 0.00000 0.32281 0.22751 0.00000 0.00000
91 9D+2 0.00000 0.33996 -0.13553 0.00000 0.00000
92 9D-2 -1.13386 0.00000 0.00000 -0.13517 -0.45417
31 32 33 34 35
(B2)--V (A1)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 0.93105 0.96048 1.02045 1.04271 1.08220
1 1 O 1S 0.00000 0.01743 0.09984 0.00000 0.00000
2 2S 0.00000 -0.01718 -0.10659 0.00000 0.00000
3 3S 0.00000 -0.00224 -0.03366 0.00000 0.00000
4 4S 0.00000 0.12363 6.01333 0.00000 0.00000
5 5S 0.00000 3.59394 6.00952 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17114
7 6PY -0.10252 0.00000 0.00000 0.25254 0.00000
8 6PZ 0.00000 0.09262 0.12876 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.60151
10 7PY -0.09456 0.00000 0.00000 -0.16783 0.00000
11 7PZ 0.00000 0.16365 -0.08073 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.59041
13 8PY 5.51230 0.00000 0.00000 1.02730 0.00000
14 8PZ 0.00000 -0.51048 1.03972 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.22232
16 9PY 2.76566 0.00000 0.00000 -0.72578 0.00000
17 9PZ 0.00000 -0.56455 -0.16167 0.00000 0.00000
18 10D 0 0.00000 -0.02364 0.00061 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00808
20 10D-1 0.00443 0.00000 0.00000 0.00720 0.00000
21 10D+2 0.00000 0.00338 0.00225 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.10243 -0.02930 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00492
25 11D-1 -0.06601 0.00000 0.00000 0.21571 0.00000
26 11D+2 0.00000 -0.04616 -0.07183 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.86974 -0.23225 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.82506
30 12D-1 -0.69628 0.00000 0.00000 -2.19699 0.00000
31 12D+2 0.00000 1.39946 0.86621 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.01659 0.00496 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00565
35 13F-1 0.01923 0.00000 0.00000 -0.02665 0.00000
36 13F+2 0.00000 0.01341 0.00857 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 0.00526
39 13F-3 0.00326 0.00000 0.00000 0.01308 0.00000
40 14F 0 0.00000 0.08296 -0.05895 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.06716
42 14F-1 -0.19958 0.00000 0.00000 0.16058 0.00000
43 14F+2 0.00000 -0.08692 -0.13813 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.05529
46 14F-3 -0.11830 0.00000 0.00000 -0.06904 0.00000
47 2 H 1S 0.03665 0.02162 0.10062 -0.12958 0.00000
48 2S -1.61314 1.35872 1.29754 -1.84467 0.00000
49 3S -1.14743 -2.59222 -5.21378 7.85426 0.00000
50 4S -0.65918 -0.13856 -0.32943 0.87381 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.02060
52 5PY 0.03400 -0.00958 -0.02500 0.02513 0.00000
53 5PZ 0.02929 0.01041 0.03093 0.00392 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.46333
55 6PY -0.16582 0.14172 0.46930 -0.76874 0.00000
56 6PZ -0.86384 -0.14520 -0.44922 0.64886 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 -0.09637
58 7PY -2.26560 0.71997 2.06161 -3.24684 0.00000
59 7PZ -2.37242 -0.17630 -1.91796 1.75523 0.00000
60 8D 0 -0.02587 -0.02181 0.00369 0.01204 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.03759
62 8D-1 0.00730 0.00319 0.00631 -0.05152 0.00000
63 8D+2 0.02329 0.01791 -0.00183 -0.02469 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.04515
65 9D 0 -1.00755 0.81014 -0.28529 0.12592 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.57569
67 9D-1 0.50041 0.20963 1.19746 -1.12936 0.00000
68 9D+2 -1.24454 -0.32629 0.73826 -1.05556 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.35102
70 3 H 1S -0.03665 0.02162 0.10062 0.12958 0.00000
71 2S 1.61314 1.35872 1.29754 1.84467 0.00000
72 3S 1.14743 -2.59222 -5.21378 -7.85426 0.00000
73 4S 0.65918 -0.13856 -0.32943 -0.87381 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 -0.02060
75 5PY 0.03400 0.00958 0.02500 0.02513 0.00000
76 5PZ -0.02929 0.01041 0.03093 -0.00392 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.46333
78 6PY -0.16582 -0.14172 -0.46930 -0.76874 0.00000
79 6PZ 0.86384 -0.14520 -0.44922 -0.64886 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 -0.09637
81 7PY -2.26560 -0.71997 -2.06161 -3.24684 0.00000
82 7PZ 2.37242 -0.17630 -1.91796 -1.75523 0.00000
83 8D 0 0.02587 -0.02181 0.00369 -0.01204 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.03759
85 8D-1 0.00730 -0.00319 -0.00631 -0.05152 0.00000
86 8D+2 -0.02329 0.01791 -0.00183 0.02469 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.04515
88 9D 0 1.00755 0.81014 -0.28529 -0.12592 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.57569
90 9D-1 0.50041 -0.20963 -1.19746 -1.12936 0.00000
91 9D+2 1.24454 -0.32629 0.73826 1.05556 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 -0.35102
36 37 38 39 40
(B2)--V (A2)--V (A1)--V (B2)--V (A2)--V
Eigenvalues -- 1.10792 1.17633 1.18211 1.26136 1.50962
1 1 O 1S 0.00000 0.00000 -0.01864 0.00000 0.00000
2 2S 0.00000 0.00000 0.07996 0.00000 0.00000
3 3S 0.00000 0.00000 -0.01830 0.00000 0.00000
4 4S 0.00000 0.00000 2.64105 0.00000 0.00000
5 5S 0.00000 0.00000 1.22641 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.02444 0.00000 0.00000 -0.12475 0.00000
8 6PZ 0.00000 0.00000 0.06978 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.15338 0.00000 0.00000 0.34615 0.00000
11 7PZ 0.00000 0.00000 0.04275 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -0.27940 0.00000 0.00000 12.33942 0.00000
14 8PZ 0.00000 0.00000 -0.45197 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.08570 0.00000 0.00000 2.17623 0.00000
17 9PZ 0.00000 0.00000 -0.08842 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.02489 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.00288 0.00000 0.00000 0.05571 0.00000
21 10D+2 0.00000 0.00000 0.02985 0.00000 0.00000
22 10D-2 0.00000 0.02221 0.00000 0.00000 -0.04102
23 11D 0 0.00000 0.00000 -0.06015 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.05329 0.00000 0.00000 -0.71997 0.00000
26 11D+2 0.00000 0.00000 -0.21741 0.00000 0.00000
27 11D-2 0.00000 -0.09212 0.00000 0.00000 0.08508
28 12D 0 0.00000 0.00000 -0.04682 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 2.26868 0.00000 0.00000 -4.88097 0.00000
31 12D+2 0.00000 0.00000 0.07377 0.00000 0.00000
32 12D-2 0.00000 1.41725 0.00000 0.00000 2.65294
33 13F 0 0.00000 0.00000 -0.00877 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.02705 0.00000 0.00000 0.00518 0.00000
36 13F+2 0.00000 0.00000 0.00948 0.00000 0.00000
37 13F-2 0.00000 -0.00709 0.00000 0.00000 0.02676
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.02186 0.00000 0.00000 -0.00642 0.00000
40 14F 0 0.00000 0.00000 0.07257 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 -0.31538 0.00000 0.00000 0.31437 0.00000
43 14F+2 0.00000 0.00000 0.06819 0.00000 0.00000
44 14F-2 0.00000 0.01918 0.00000 0.00000 -0.37739
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.15260 0.00000 0.00000 -0.19371 0.00000
47 2 H 1S -0.00023 0.00000 -0.02858 -0.07588 0.00000
48 2S 2.19705 0.00000 -1.89664 -9.21714 0.00000
49 3S -2.12855 0.00000 -0.66499 -10.95086 0.00000
50 4S 0.03874 0.00000 -0.01409 -0.87121 0.00000
51 5PX 0.00000 0.01452 0.00000 0.00000 0.06137
52 5PY -0.02219 0.00000 0.00839 0.09413 0.00000
53 5PZ 0.00301 0.00000 -0.02706 -0.04932 0.00000
54 6PX 0.00000 -0.13536 0.00000 0.00000 -2.31095
55 6PY -0.38986 0.00000 0.58589 1.79948 0.00000
56 6PZ -0.39274 0.00000 -0.43537 -1.27363 0.00000
57 7PX 0.00000 0.34908 0.00000 0.00000 -1.22766
58 7PY 0.74190 0.00000 -0.52695 2.66152 0.00000
59 7PZ -0.09759 0.00000 -0.27964 -0.86602 0.00000
60 8D 0 -0.01698 0.00000 0.00702 0.00293 0.00000
61 8D+1 0.00000 0.03751 0.00000 0.00000 -0.04120
62 8D-1 0.03160 0.00000 0.01722 0.12384 0.00000
63 8D+2 -0.02548 0.00000 0.05567 0.08444 0.00000
64 8D-2 0.00000 0.04244 0.00000 0.00000 0.05104
65 9D 0 -0.98816 0.00000 -0.75929 0.53788 0.00000
66 9D+1 0.00000 -0.72255 0.00000 0.00000 -0.99029
67 9D-1 -0.93966 0.00000 0.35451 -0.52505 0.00000
68 9D+2 0.25366 0.00000 -1.02385 -0.10204 0.00000
69 9D-2 0.00000 -1.33229 0.00000 0.00000 0.86483
70 3 H 1S 0.00023 0.00000 -0.02858 0.07588 0.00000
71 2S -2.19705 0.00000 -1.89664 9.21714 0.00000
72 3S 2.12855 0.00000 -0.66499 10.95086 0.00000
73 4S -0.03874 0.00000 -0.01409 0.87121 0.00000
74 5PX 0.00000 -0.01452 0.00000 0.00000 -0.06137
75 5PY -0.02219 0.00000 -0.00839 0.09413 0.00000
76 5PZ -0.00301 0.00000 -0.02706 0.04932 0.00000
77 6PX 0.00000 0.13536 0.00000 0.00000 2.31095
78 6PY -0.38986 0.00000 -0.58589 1.79948 0.00000
79 6PZ 0.39274 0.00000 -0.43537 1.27363 0.00000
80 7PX 0.00000 -0.34908 0.00000 0.00000 1.22766
81 7PY 0.74190 0.00000 0.52695 2.66152 0.00000
82 7PZ 0.09759 0.00000 -0.27964 0.86602 0.00000
83 8D 0 0.01698 0.00000 0.00702 -0.00293 0.00000
84 8D+1 0.00000 -0.03751 0.00000 0.00000 0.04120
85 8D-1 0.03160 0.00000 -0.01722 0.12384 0.00000
86 8D+2 0.02548 0.00000 0.05567 -0.08444 0.00000
87 8D-2 0.00000 0.04244 0.00000 0.00000 0.05104
88 9D 0 0.98816 0.00000 -0.75929 -0.53788 0.00000
89 9D+1 0.00000 0.72255 0.00000 0.00000 0.99029
90 9D-1 -0.93966 0.00000 -0.35451 -0.52505 0.00000
91 9D+2 -0.25366 0.00000 -1.02385 0.10204 0.00000
92 9D-2 0.00000 -1.33229 0.00000 0.00000 0.86483
41 42 43 44 45
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
Eigenvalues -- 1.53234 1.58108 1.80626 1.82300 1.98164
1 1 O 1S 0.00823 0.00000 0.00109 0.00000 0.00000
2 2S -0.20029 0.00000 -0.56778 0.00000 0.00000
3 3S -0.07436 0.00000 -0.26659 0.00000 0.00000
4 4S 2.93882 0.00000 15.83617 0.00000 0.00000
5 5S 1.99810 0.00000 8.71497 0.00000 0.00000
6 6PX 0.00000 0.10279 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.08316 -0.21020
8 6PZ 0.04790 0.00000 -0.12217 0.00000 0.00000
9 7PX 0.00000 0.34772 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.37687 -1.07014
11 7PZ -0.06590 0.00000 -1.42870 0.00000 0.00000
12 8PX 0.00000 5.03170 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 8.85185 2.94322
14 8PZ 3.03066 0.00000 -6.33023 0.00000 0.00000
15 9PX 0.00000 0.78275 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 1.83926 -0.50271
17 9PZ 0.37902 0.00000 -1.36752 0.00000 0.00000
18 10D 0 0.03912 0.00000 -0.00338 0.00000 0.00000
19 10D+1 0.00000 0.02666 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.00501 -0.00646
21 10D+2 0.02496 0.00000 0.01315 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.12206 0.00000 -0.12898 0.00000 0.00000
24 11D+1 0.00000 0.01687 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.06029 -0.45478
26 11D+2 -0.14580 0.00000 -0.14270 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -2.69857 0.00000 0.91248 0.00000 0.00000
29 12D+1 0.00000 -2.02749 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -1.97398 -1.67051
31 12D+2 -2.01830 0.00000 -1.08730 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00671 0.00000 0.02542 0.00000 0.00000
34 13F+1 0.00000 -0.00176 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.02447 0.03941
36 13F+2 0.00751 0.00000 0.07109 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.01397 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00305 -0.03569
40 14F 0 0.25789 0.00000 0.02346 0.00000 0.00000
41 14F+1 0.00000 0.03258 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -0.26101 -0.07077
43 14F+2 0.08331 0.00000 -0.12369 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 -0.20417 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 -0.12055 0.09634
47 2 H 1S -0.07434 0.00000 -0.08688 0.00215 0.19588
48 2S -0.55384 0.00000 -6.34628 -4.23327 -1.79844
49 3S -1.60037 0.00000 -6.35011 -1.90538 3.93032
50 4S -0.07548 0.00000 -0.28597 -0.46258 0.44655
51 5PX 0.00000 0.08719 0.00000 0.00000 0.00000
52 5PY 0.05641 0.00000 0.00051 0.04575 0.11784
53 5PZ 0.04201 0.00000 -0.02244 0.06401 -0.07941
54 6PX 0.00000 -2.30729 0.00000 0.00000 0.00000
55 6PY -1.17209 0.00000 2.89003 -1.13927 -1.64090
56 6PZ -2.32070 0.00000 -1.50385 -2.51808 0.80426
57 7PX 0.00000 -1.27644 0.00000 0.00000 0.00000
58 7PY -0.24110 0.00000 1.19497 -1.22537 -1.56680
59 7PZ -1.21496 0.00000 -0.65324 -1.81553 0.72737
60 8D 0 -0.06121 0.00000 -0.03403 -0.03910 -0.01027
61 8D+1 0.00000 -0.01413 0.00000 0.00000 0.00000
62 8D-1 0.08447 0.00000 0.16855 0.01477 0.00159
63 8D+2 -0.05420 0.00000 0.12649 0.02072 -0.00188
64 8D-2 0.00000 0.03477 0.00000 0.00000 0.00000
65 9D 0 -0.85541 0.00000 0.18479 -1.09244 0.15129
66 9D+1 0.00000 -0.77626 0.00000 0.00000 0.00000
67 9D-1 0.11440 0.00000 0.14652 0.74500 -0.92497
68 9D+2 -0.10940 0.00000 0.12451 -1.32832 -0.96937
69 9D-2 0.00000 1.07298 0.00000 0.00000 0.00000
70 3 H 1S -0.07434 0.00000 -0.08688 -0.00215 -0.19588
71 2S -0.55384 0.00000 -6.34628 4.23327 1.79844
72 3S -1.60037 0.00000 -6.35011 1.90538 -3.93032
73 4S -0.07548 0.00000 -0.28597 0.46258 -0.44655
74 5PX 0.00000 0.08719 0.00000 0.00000 0.00000
75 5PY -0.05641 0.00000 -0.00051 0.04575 0.11784
76 5PZ 0.04201 0.00000 -0.02244 -0.06401 0.07941
77 6PX 0.00000 -2.30729 0.00000 0.00000 0.00000
78 6PY 1.17209 0.00000 -2.89003 -1.13927 -1.64090
79 6PZ -2.32070 0.00000 -1.50385 2.51808 -0.80426
80 7PX 0.00000 -1.27644 0.00000 0.00000 0.00000
81 7PY 0.24110 0.00000 -1.19497 -1.22537 -1.56680
82 7PZ -1.21496 0.00000 -0.65324 1.81553 -0.72737
83 8D 0 -0.06121 0.00000 -0.03403 0.03910 0.01027
84 8D+1 0.00000 -0.01413 0.00000 0.00000 0.00000
85 8D-1 -0.08447 0.00000 -0.16855 0.01477 0.00159
86 8D+2 -0.05420 0.00000 0.12649 -0.02072 0.00188
87 8D-2 0.00000 -0.03477 0.00000 0.00000 0.00000
88 9D 0 -0.85541 0.00000 0.18479 1.09244 -0.15129
89 9D+1 0.00000 -0.77626 0.00000 0.00000 0.00000
90 9D-1 -0.11440 0.00000 -0.14652 0.74500 -0.92497
91 9D+2 -0.10940 0.00000 0.12451 1.32832 0.96937
92 9D-2 0.00000 -1.07298 0.00000 0.00000 0.00000
46 47 48 49 50
(A1)--V (B1)--V (A2)--V (A1)--V (A1)--V
Eigenvalues -- 2.11708 2.26280 2.31532 2.32735 2.41817
1 1 O 1S 0.03937 0.00000 0.00000 0.01598 -0.00370
2 2S -0.86280 0.00000 0.00000 -0.42871 0.42382
3 3S -0.36966 0.00000 0.00000 -0.32048 0.06854
4 4S -0.12771 0.00000 0.00000 10.39342 11.21287
5 5S -1.19111 0.00000 0.00000 1.72954 4.45578
6 6PX 0.00000 -0.02682 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.12676 0.00000 0.00000 -0.03296 -0.22607
9 7PX 0.00000 -0.03633 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00382 0.00000 0.00000 -0.90055 -1.09738
12 8PX 0.00000 0.07003 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -1.20753 0.00000 0.00000 -4.35068 -4.17238
15 9PX 0.00000 0.35500 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.09625 0.00000 0.00000 0.07994 -0.28250
18 10D 0 -0.00377 0.00000 0.00000 0.01659 -0.00732
19 10D+1 0.00000 0.00516 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.02562 0.00000 0.00000 0.02961 0.00527
22 10D-2 0.00000 0.00000 0.01425 0.00000 0.00000
23 11D 0 0.13993 0.00000 0.00000 0.41125 0.77206
24 11D+1 0.00000 0.92965 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.56446 0.00000 0.00000 -0.78983 -1.05751
27 11D-2 0.00000 0.00000 0.79941 0.00000 0.00000
28 12D 0 0.23303 0.00000 0.00000 -0.51264 0.58174
29 12D+1 0.00000 -0.65876 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.12990 0.00000 0.00000 -1.19502 0.17040
32 12D-2 0.00000 0.00000 -0.92026 0.00000 0.00000
33 13F 0 0.04717 0.00000 0.00000 -0.04866 0.05897
34 13F+1 0.00000 -0.01176 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.15643 0.00000 0.00000 0.06439 0.02327
37 13F-2 0.00000 0.00000 -0.08477 0.00000 0.00000
38 13F+3 0.00000 0.07912 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.16109 0.00000 0.00000 1.10085 -0.62095
41 14F+1 0.00000 0.04279 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 -0.65093 0.00000 0.00000 0.54731 0.09372
44 14F-2 0.00000 0.00000 0.99127 0.00000 0.00000
45 14F+3 0.00000 -0.82119 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.15099 0.00000 0.00000 0.29889 -0.00749
48 2S -1.06730 0.00000 0.00000 -6.50379 -4.47191
49 3S 1.22196 0.00000 0.00000 -0.88816 -3.54587
50 4S 0.05992 0.00000 0.00000 -0.09793 -0.19661
51 5PX 0.00000 -0.05231 0.07342 0.00000 0.00000
52 5PY 0.11095 0.00000 0.00000 0.13093 -0.00955
53 5PZ -0.07287 0.00000 0.00000 -0.17037 0.01407
54 6PX 0.00000 -0.09858 0.26350 0.00000 0.00000
55 6PY -0.14316 0.00000 0.00000 1.22842 2.52043
56 6PZ 0.45328 0.00000 0.00000 -1.27970 -1.01145
57 7PX 0.00000 -0.23888 0.19255 0.00000 0.00000
58 7PY -0.49770 0.00000 0.00000 0.09218 1.10294
59 7PZ 0.41662 0.00000 0.00000 -0.16540 -0.68485
60 8D 0 0.01274 0.00000 0.00000 -0.08911 0.05652
61 8D+1 0.00000 -0.00706 0.07943 0.00000 0.00000
62 8D-1 0.17694 0.00000 0.00000 0.14847 0.08371
63 8D+2 0.11597 0.00000 0.00000 0.00870 0.05730
64 8D-2 0.00000 0.05761 -0.05864 0.00000 0.00000
65 9D 0 0.03300 0.00000 0.00000 0.18145 -0.00730
66 9D+1 0.00000 0.03268 -0.16499 0.00000 0.00000
67 9D-1 -0.64185 0.00000 0.00000 -0.00834 0.38577
68 9D+2 -0.55539 0.00000 0.00000 -0.21785 0.44701
69 9D-2 0.00000 -0.22900 0.19576 0.00000 0.00000
70 3 H 1S 0.15099 0.00000 0.00000 0.29889 -0.00749
71 2S -1.06730 0.00000 0.00000 -6.50379 -4.47191
72 3S 1.22196 0.00000 0.00000 -0.88816 -3.54587
73 4S 0.05992 0.00000 0.00000 -0.09793 -0.19661
74 5PX 0.00000 -0.05231 -0.07342 0.00000 0.00000
75 5PY -0.11095 0.00000 0.00000 -0.13093 0.00955
76 5PZ -0.07287 0.00000 0.00000 -0.17037 0.01407
77 6PX 0.00000 -0.09858 -0.26350 0.00000 0.00000
78 6PY 0.14316 0.00000 0.00000 -1.22842 -2.52043
79 6PZ 0.45328 0.00000 0.00000 -1.27970 -1.01145
80 7PX 0.00000 -0.23888 -0.19255 0.00000 0.00000
81 7PY 0.49770 0.00000 0.00000 -0.09218 -1.10294
82 7PZ 0.41662 0.00000 0.00000 -0.16540 -0.68485
83 8D 0 0.01274 0.00000 0.00000 -0.08911 0.05652
84 8D+1 0.00000 -0.00706 -0.07943 0.00000 0.00000
85 8D-1 -0.17694 0.00000 0.00000 -0.14847 -0.08371
86 8D+2 0.11597 0.00000 0.00000 0.00870 0.05730
87 8D-2 0.00000 -0.05761 -0.05864 0.00000 0.00000
88 9D 0 0.03300 0.00000 0.00000 0.18145 -0.00730
89 9D+1 0.00000 0.03268 0.16499 0.00000 0.00000
90 9D-1 0.64185 0.00000 0.00000 0.00834 -0.38577
91 9D+2 -0.55539 0.00000 0.00000 -0.21785 0.44701
92 9D-2 0.00000 0.22900 0.19576 0.00000 0.00000
51 52 53 54 55
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 2.42084 2.44340 2.48035 2.67688 2.69784
1 1 O 1S 0.00000 0.00000 0.02211 0.00000 0.00000
2 2S 0.00000 0.00000 -0.82687 0.00000 0.00000
3 3S 0.00000 0.00000 -0.48111 0.00000 0.00000
4 4S 0.00000 0.00000 9.56307 0.00000 0.00000
5 5S 0.00000 0.00000 0.76405 0.00000 0.00000
6 6PX 0.01369 0.00000 0.00000 0.00000 0.14790
7 6PY 0.00000 -0.16222 0.00000 0.08188 0.00000
8 6PZ 0.00000 0.00000 0.02426 0.00000 0.00000
9 7PX 0.01338 0.00000 0.00000 0.00000 0.18032
10 7PY 0.00000 -1.37404 0.00000 1.68955 0.00000
11 7PZ 0.00000 0.00000 -0.70742 0.00000 0.00000
12 8PX 0.88153 0.00000 0.00000 0.00000 4.55847
13 8PY 0.00000 1.18600 0.00000 13.12853 0.00000
14 8PZ 0.00000 0.00000 -4.83327 0.00000 0.00000
15 9PX 0.15633 0.00000 0.00000 0.00000 0.37288
16 9PY 0.00000 -0.10952 0.00000 1.56352 0.00000
17 9PZ 0.00000 0.00000 -0.14396 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00065 0.00000 0.00000
19 10D+1 0.00820 0.00000 0.00000 0.00000 0.01012
20 10D-1 0.00000 0.02341 0.00000 0.01737 0.00000
21 10D+2 0.00000 0.00000 0.01530 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.51435 0.00000 0.00000
24 11D+1 0.11009 0.00000 0.00000 0.00000 -1.15720
25 11D-1 0.00000 0.96960 0.00000 -2.09468 0.00000
26 11D+2 0.00000 0.00000 -0.67826 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.84635 0.00000 0.00000
29 12D+1 -1.08429 0.00000 0.00000 0.00000 -1.20917
30 12D-1 0.00000 -1.95688 0.00000 -3.85145 0.00000
31 12D+2 0.00000 0.00000 -2.04617 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.10203 0.00000 0.00000
34 13F+1 -0.13250 0.00000 0.00000 0.00000 -0.01663
35 13F-1 0.00000 -0.09345 0.00000 0.08000 0.00000
36 13F+2 0.00000 0.00000 0.01757 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.01851 0.00000 0.00000 0.00000 0.10304
39 13F-3 0.00000 0.11273 0.00000 0.01881 0.00000
40 14F 0 0.00000 0.00000 -0.37650 0.00000 0.00000
41 14F+1 1.31701 0.00000 0.00000 0.00000 0.37114
42 14F-1 0.00000 0.79790 0.00000 0.21090 0.00000
43 14F+2 0.00000 0.00000 1.08487 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.17420 0.00000 0.00000 0.00000 -1.45471
46 14F-3 0.00000 -0.84856 0.00000 -1.10692 0.00000
47 2 H 1S 0.00000 -0.00496 0.30152 0.28638 0.00000
48 2S 0.00000 -0.17186 -7.17075 -11.61073 0.00000
49 3S 0.00000 3.58872 0.10607 -8.16990 0.00000
50 4S 0.00000 0.23026 -0.01926 -0.67696 0.00000
51 5PX -0.01842 0.00000 0.00000 0.00000 -0.00188
52 5PY 0.00000 0.03371 0.18284 0.14937 0.00000
53 5PZ 0.00000 0.00375 -0.11911 -0.15391 0.00000
54 6PX -0.54406 0.00000 0.00000 0.00000 -2.37494
55 6PY 0.00000 -1.83357 1.04689 2.37069 0.00000
56 6PZ 0.00000 1.22097 -0.88950 -2.48492 0.00000
57 7PX -0.20248 0.00000 0.00000 0.00000 -0.86000
58 7PY 0.00000 -1.50135 -0.46332 1.86864 0.00000
59 7PZ 0.00000 0.77703 0.30764 -1.22388 0.00000
60 8D 0 0.00000 0.05634 -0.03752 -0.01127 0.00000
61 8D+1 -0.01224 0.00000 0.00000 0.00000 -0.09078
62 8D-1 0.00000 -0.16514 0.14863 0.21982 0.00000
63 8D+2 0.00000 -0.09166 0.10540 0.11711 0.00000
64 8D-2 0.01591 0.00000 0.00000 0.00000 0.06112
65 9D 0 0.00000 -0.12831 -0.43195 -0.06690 0.00000
66 9D+1 0.35121 0.00000 0.00000 0.00000 -0.65318
67 9D-1 0.00000 -0.65849 -0.46957 -0.10569 0.00000
68 9D+2 0.00000 -0.54056 -0.25455 0.04828 0.00000
69 9D-2 0.37283 0.00000 0.00000 0.00000 0.71828
70 3 H 1S 0.00000 0.00496 0.30152 -0.28638 0.00000
71 2S 0.00000 0.17186 -7.17075 11.61073 0.00000
72 3S 0.00000 -3.58872 0.10607 8.16990 0.00000
73 4S 0.00000 -0.23026 -0.01926 0.67696 0.00000
74 5PX -0.01842 0.00000 0.00000 0.00000 -0.00188
75 5PY 0.00000 0.03371 -0.18284 0.14937 0.00000
76 5PZ 0.00000 -0.00375 -0.11911 0.15391 0.00000
77 6PX -0.54406 0.00000 0.00000 0.00000 -2.37494
78 6PY 0.00000 -1.83357 -1.04689 2.37069 0.00000
79 6PZ 0.00000 -1.22097 -0.88950 2.48492 0.00000
80 7PX -0.20248 0.00000 0.00000 0.00000 -0.86000
81 7PY 0.00000 -1.50135 0.46332 1.86864 0.00000
82 7PZ 0.00000 -0.77703 0.30764 1.22388 0.00000
83 8D 0 0.00000 -0.05634 -0.03752 0.01127 0.00000
84 8D+1 -0.01224 0.00000 0.00000 0.00000 -0.09078
85 8D-1 0.00000 -0.16514 -0.14863 0.21982 0.00000
86 8D+2 0.00000 0.09166 0.10540 -0.11711 0.00000
87 8D-2 -0.01591 0.00000 0.00000 0.00000 -0.06112
88 9D 0 0.00000 0.12831 -0.43195 0.06690 0.00000
89 9D+1 0.35121 0.00000 0.00000 0.00000 -0.65318
90 9D-1 0.00000 -0.65849 0.46957 -0.10569 0.00000
91 9D+2 0.00000 0.54056 -0.25455 -0.04828 0.00000
92 9D-2 -0.37283 0.00000 0.00000 0.00000 -0.71828
56 57 58 59 60
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
Eigenvalues -- 2.77098 2.81152 2.88349 3.65202 3.73675
1 1 O 1S -0.01361 0.00000 0.00000 0.00000 0.02101
2 2S 0.58570 0.00000 0.00000 0.00000 -0.34604
3 3S 0.21507 0.00000 0.00000 0.00000 -0.18300
4 4S 3.80422 0.00000 0.00000 0.00000 1.07616
5 5S 0.65045 0.00000 0.00000 0.00000 2.04854
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.02474 0.00000 0.10410 0.00000
8 6PZ -0.05456 0.00000 0.00000 0.00000 -0.20207
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.72979 0.00000 -0.36639 0.00000
11 7PZ -0.33752 0.00000 0.00000 0.00000 0.21940
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.57770 0.00000 -1.13485 0.00000
14 8PZ 2.62118 0.00000 0.00000 0.00000 -0.18887
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.11549 0.00000 0.16902 0.00000
17 9PZ 0.32505 0.00000 0.00000 0.00000 -0.31978
18 10D 0 0.00107 0.00000 0.00000 0.00000 -0.01968
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.03126 0.00000 -0.10261 0.00000
21 10D+2 0.00669 0.00000 0.00000 0.00000 -0.06949
22 10D-2 0.00000 0.00000 0.00614 0.00000 0.00000
23 11D 0 -1.20119 0.00000 0.00000 0.00000 0.02565
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.95031 0.00000 -0.27624 0.00000
26 11D+2 -1.06979 0.00000 0.00000 0.00000 -0.39001
27 11D-2 0.00000 0.00000 -1.43934 0.00000 0.00000
28 12D 0 -1.55206 0.00000 0.00000 0.00000 -0.68429
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 2.03580 0.00000 0.13662 0.00000
31 12D+2 -0.45238 0.00000 0.00000 0.00000 -0.72989
32 12D-2 0.00000 0.00000 -1.84356 0.00000 0.00000
33 13F 0 -0.02920 0.00000 0.00000 0.00000 -0.05020
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.05461 0.00000 -0.09530 0.00000
36 13F+2 0.04314 0.00000 0.00000 0.00000 -0.11526
37 13F-2 0.00000 0.00000 -0.09023 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.09854 0.00000 0.08106 0.00000
40 14F 0 0.65457 0.00000 0.00000 0.00000 0.57046
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 -1.93836 0.00000 0.63884 0.00000
43 14F+2 -0.23234 0.00000 0.00000 0.00000 0.83678
44 14F-2 0.00000 0.00000 1.67166 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 -0.96125 0.00000 -0.30993 0.00000
47 2 H 1S 0.13599 -0.23360 0.00000 -0.90207 -0.98425
48 2S -1.25908 4.23001 0.00000 1.55387 0.03510
49 3S -0.91850 1.04557 0.00000 -1.24439 -1.31105
50 4S -0.03614 0.06686 0.00000 -0.03293 -0.04153
51 5PX 0.00000 0.00000 -0.02546 0.00000 0.00000
52 5PY 0.05363 -0.14865 0.00000 -0.36460 -0.15713
53 5PZ 0.04742 0.07693 0.00000 0.20459 0.29647
54 6PX 0.00000 0.00000 2.64970 0.00000 0.00000
55 6PY -0.32313 -2.65777 0.00000 0.35561 -0.37632
56 6PZ -2.34111 -1.14232 0.00000 0.60521 -0.63472
57 7PX 0.00000 0.00000 0.84521 0.00000 0.00000
58 7PY 0.07215 -0.77542 0.00000 0.41200 -0.16941
59 7PZ -0.91119 -0.44828 0.00000 0.20207 -0.12558
60 8D 0 -0.03042 -0.13974 0.00000 -0.20852 0.03891
61 8D+1 0.00000 0.00000 0.04031 0.00000 0.00000
62 8D-1 -0.02420 -0.03989 0.00000 0.07396 0.16354
63 8D+2 -0.00935 -0.10401 0.00000 0.23831 0.23942
64 8D-2 0.00000 0.00000 -0.09482 0.00000 0.00000
65 9D 0 -0.78093 -1.07891 0.00000 0.26181 -0.13735
66 9D+1 0.00000 0.00000 0.70020 0.00000 0.00000
67 9D-1 0.64415 -0.07440 0.00000 -0.21316 -0.12213
68 9D+2 -0.29250 -0.45716 0.00000 0.15846 -0.25214
69 9D-2 0.00000 0.00000 -0.88117 0.00000 0.00000
70 3 H 1S 0.13599 0.23360 0.00000 0.90207 -0.98425
71 2S -1.25908 -4.23001 0.00000 -1.55387 0.03510
72 3S -0.91850 -1.04557 0.00000 1.24439 -1.31105
73 4S -0.03614 -0.06686 0.00000 0.03293 -0.04153
74 5PX 0.00000 0.00000 0.02546 0.00000 0.00000
75 5PY -0.05363 -0.14865 0.00000 -0.36460 0.15713
76 5PZ 0.04742 -0.07693 0.00000 -0.20459 0.29647
77 6PX 0.00000 0.00000 -2.64970 0.00000 0.00000
78 6PY 0.32313 -2.65777 0.00000 0.35561 0.37632
79 6PZ -2.34111 1.14232 0.00000 -0.60521 -0.63472
80 7PX 0.00000 0.00000 -0.84521 0.00000 0.00000
81 7PY -0.07215 -0.77542 0.00000 0.41200 0.16941
82 7PZ -0.91119 0.44828 0.00000 -0.20207 -0.12558
83 8D 0 -0.03042 0.13974 0.00000 0.20852 0.03891
84 8D+1 0.00000 0.00000 -0.04031 0.00000 0.00000
85 8D-1 0.02420 -0.03989 0.00000 0.07396 -0.16354
86 8D+2 -0.00935 0.10401 0.00000 -0.23831 0.23942
87 8D-2 0.00000 0.00000 -0.09482 0.00000 0.00000
88 9D 0 -0.78093 1.07891 0.00000 -0.26181 -0.13735
89 9D+1 0.00000 0.00000 -0.70020 0.00000 0.00000
90 9D-1 -0.64415 -0.07440 0.00000 -0.21316 0.12213
91 9D+2 -0.29250 0.45716 0.00000 -0.15846 -0.25214
92 9D-2 0.00000 0.00000 -0.88117 0.00000 0.00000
61 62 63 64 65
(A2)--V (B1)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 4.01858 4.08128 4.15795 4.24772 4.28169
1 1 O 1S 0.00000 0.00000 -0.01239 0.00000 0.00000
2 2S 0.00000 0.00000 -0.14917 0.00000 0.00000
3 3S 0.00000 0.00000 -0.04391 0.00000 0.00000
4 4S 0.00000 0.00000 -1.36522 0.00000 0.00000
5 5S 0.00000 0.00000 -0.64423 0.00000 0.00000
6 6PX 0.00000 0.92860 0.00000 0.00000 0.05598
7 6PY 0.00000 0.00000 0.00000 0.11212 0.00000
8 6PZ 0.00000 0.00000 -0.07859 0.00000 0.00000
9 7PX 0.00000 -0.74528 0.00000 0.00000 0.08921
10 7PY 0.00000 0.00000 0.00000 -0.69738 0.00000
11 7PZ 0.00000 0.00000 0.27267 0.00000 0.00000
12 8PX 0.00000 0.38346 0.00000 0.00000 1.48890
13 8PY 0.00000 0.00000 0.00000 3.41951 0.00000
14 8PZ 0.00000 0.00000 1.69847 0.00000 0.00000
15 9PX 0.00000 -0.19653 0.00000 0.00000 0.13209
16 9PY 0.00000 0.00000 0.00000 0.39400 0.00000
17 9PZ 0.00000 0.00000 0.32005 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.03294 0.00000 0.00000
19 10D+1 0.00000 0.05393 0.00000 0.00000 -0.01809
20 10D-1 0.00000 0.00000 0.00000 0.06756 0.00000
21 10D+2 0.00000 0.00000 0.00717 0.00000 0.00000
22 10D-2 -0.01439 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.35200 0.00000 0.00000
24 11D+1 0.00000 -0.34240 0.00000 0.00000 -0.36243
25 11D-1 0.00000 0.00000 0.00000 0.11690 0.00000
26 11D+2 0.00000 0.00000 0.18584 0.00000 0.00000
27 11D-2 -0.23377 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.90660 0.00000 0.00000
29 12D+1 0.00000 -0.00099 0.00000 0.00000 -0.61696
30 12D-1 0.00000 0.00000 0.00000 -1.30496 0.00000
31 12D+2 0.00000 0.00000 -0.66109 0.00000 0.00000
32 12D-2 0.21188 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.05695 0.00000 0.00000
34 13F+1 0.00000 0.03202 0.00000 0.00000 -0.01481
35 13F-1 0.00000 0.00000 0.00000 -0.02725 0.00000
36 13F+2 0.00000 0.00000 -0.02172 0.00000 0.00000
37 13F-2 0.06933 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.04820 0.00000 0.00000 -0.12930
39 13F-3 0.00000 0.00000 0.00000 0.05749 0.00000
40 14F 0 0.00000 0.00000 0.75591 0.00000 0.00000
41 14F+1 0.00000 -0.01993 0.00000 0.00000 0.57895
42 14F-1 0.00000 0.00000 0.00000 -0.17654 0.00000
43 14F+2 0.00000 0.00000 0.16153 0.00000 0.00000
44 14F-2 -0.20111 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 -0.18211 0.00000 0.00000 0.34076
46 14F-3 0.00000 0.00000 0.00000 -0.65696 0.00000
47 2 H 1S 0.00000 0.00000 -0.19494 0.05467 0.00000
48 2S 0.00000 0.00000 0.81816 -1.57581 0.00000
49 3S 0.00000 0.00000 0.45370 0.94257 0.00000
50 4S 0.00000 0.00000 0.01415 -0.01123 0.00000
51 5PX -0.28680 -0.00632 0.00000 0.00000 0.53932
52 5PY 0.00000 0.00000 0.14082 0.29463 0.00000
53 5PZ 0.00000 0.00000 0.09070 -0.02825 0.00000
54 6PX 0.25469 -0.21091 0.00000 0.00000 -0.98971
55 6PY 0.00000 0.00000 -1.00625 -1.24081 0.00000
56 6PZ 0.00000 0.00000 -0.51857 -0.28358 0.00000
57 7PX 0.10121 0.08967 0.00000 0.00000 -0.26237
58 7PY 0.00000 0.00000 -0.20334 -0.91261 0.00000
59 7PZ 0.00000 0.00000 -0.23825 -0.27891 0.00000
60 8D 0 0.00000 0.00000 0.46805 -0.37946 0.00000
61 8D+1 0.64171 -0.45316 0.00000 0.00000 0.49021
62 8D-1 0.00000 0.00000 0.35569 -0.63629 0.00000
63 8D+2 0.00000 0.00000 -0.61889 0.39372 0.00000
64 8D-2 0.43390 0.37493 0.00000 0.00000 0.60689
65 9D 0 0.00000 0.00000 -0.28341 -0.13580 0.00000
66 9D+1 -0.25800 0.17315 0.00000 0.00000 -0.18945
67 9D-1 0.00000 0.00000 -0.09534 0.02825 0.00000
68 9D+2 0.00000 0.00000 0.10195 -0.69856 0.00000
69 9D-2 -0.41159 -0.17400 0.00000 0.00000 0.22629
70 3 H 1S 0.00000 0.00000 -0.19494 -0.05467 0.00000
71 2S 0.00000 0.00000 0.81816 1.57581 0.00000
72 3S 0.00000 0.00000 0.45370 -0.94257 0.00000
73 4S 0.00000 0.00000 0.01415 0.01123 0.00000
74 5PX 0.28680 -0.00632 0.00000 0.00000 0.53932
75 5PY 0.00000 0.00000 -0.14082 0.29463 0.00000
76 5PZ 0.00000 0.00000 0.09070 0.02825 0.00000
77 6PX -0.25469 -0.21091 0.00000 0.00000 -0.98971
78 6PY 0.00000 0.00000 1.00625 -1.24081 0.00000
79 6PZ 0.00000 0.00000 -0.51857 0.28358 0.00000
80 7PX -0.10121 0.08967 0.00000 0.00000 -0.26237
81 7PY 0.00000 0.00000 0.20334 -0.91261 0.00000
82 7PZ 0.00000 0.00000 -0.23825 0.27891 0.00000
83 8D 0 0.00000 0.00000 0.46805 0.37946 0.00000
84 8D+1 -0.64171 -0.45316 0.00000 0.00000 0.49021
85 8D-1 0.00000 0.00000 -0.35569 -0.63629 0.00000
86 8D+2 0.00000 0.00000 -0.61889 -0.39372 0.00000
87 8D-2 0.43390 -0.37493 0.00000 0.00000 -0.60689
88 9D 0 0.00000 0.00000 -0.28341 0.13580 0.00000
89 9D+1 0.25800 0.17315 0.00000 0.00000 -0.18945
90 9D-1 0.00000 0.00000 0.09534 0.02825 0.00000
91 9D+2 0.00000 0.00000 0.10195 0.69856 0.00000
92 9D-2 -0.41159 0.17400 0.00000 0.00000 -0.22629
66 67 68 69 70
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 4.37133 4.37650 4.40434 4.51868 4.72509
1 1 O 1S -0.02993 0.00000 0.00000 0.00000 0.01499
2 2S 0.08156 0.00000 0.00000 0.00000 0.49487
3 3S 0.09046 0.00000 0.00000 0.00000 0.31025
4 4S 2.83099 0.00000 0.00000 0.00000 10.54612
5 5S 0.80466 0.00000 0.00000 0.00000 4.43770
6 6PX 0.00000 0.00000 -0.31949 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.39707 0.00000
8 6PZ 0.16436 0.00000 0.00000 0.00000 0.84666
9 7PX 0.00000 0.00000 0.64358 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 1.29868 0.00000
11 7PZ -0.02907 0.00000 0.00000 0.00000 -1.98938
12 8PX 0.00000 0.00000 2.17062 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 4.89682 0.00000
14 8PZ 1.75274 0.00000 0.00000 0.00000 -2.75448
15 9PX 0.00000 0.00000 0.17941 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.93011 0.00000
17 9PZ 0.13138 0.00000 0.00000 0.00000 -0.55194
18 10D 0 0.04337 0.00000 0.00000 0.00000 0.03960
19 10D+1 0.00000 0.00000 -0.00944 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.07324 0.00000
21 10D+2 0.01219 0.00000 0.00000 0.00000 -0.12188
22 10D-2 0.00000 0.01355 0.00000 0.00000 0.00000
23 11D 0 -0.97327 0.00000 0.00000 0.00000 -0.12526
24 11D+1 0.00000 0.00000 -0.01550 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.19433 0.00000
26 11D+2 -0.79693 0.00000 0.00000 0.00000 -0.11171
27 11D-2 0.00000 -0.40629 0.00000 0.00000 0.00000
28 12D 0 -1.43348 0.00000 0.00000 0.00000 0.33616
29 12D+1 0.00000 0.00000 -0.88496 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -1.17176 0.00000
31 12D+2 -1.00184 0.00000 0.00000 0.00000 -0.27006
32 12D-2 0.00000 -1.21486 0.00000 0.00000 0.00000
33 13F 0 0.11740 0.00000 0.00000 0.00000 -0.00391
34 13F+1 0.00000 0.00000 0.09919 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 -0.11357 0.00000
36 13F+2 0.02466 0.00000 0.00000 0.00000 0.10776
37 13F-2 0.00000 0.18686 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 -0.10636 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 -0.11801 0.00000
40 14F 0 0.30977 0.00000 0.00000 0.00000 0.04632
41 14F+1 0.00000 0.00000 -0.23080 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.21319 0.00000
43 14F+2 0.12058 0.00000 0.00000 0.00000 -0.17736
44 14F-2 0.00000 0.21504 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 -0.36181 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.16841 0.00000
47 2 H 1S -0.09382 0.00000 0.00000 0.30609 0.39411
48 2S -0.94513 0.00000 0.00000 -3.89805 -4.11988
49 3S -0.78908 0.00000 0.00000 -2.45820 -3.67770
50 4S -0.03448 0.00000 0.00000 -0.32718 -0.16242
51 5PX 0.00000 -0.84326 0.79392 0.00000 0.00000
52 5PY 0.42944 0.00000 0.00000 0.32663 -0.66193
53 5PZ 0.53193 0.00000 0.00000 0.90842 0.21648
54 6PX 0.00000 1.70666 -1.58164 0.00000 0.00000
55 6PY -0.83659 0.00000 0.00000 0.52253 2.52794
56 6PZ -2.16504 0.00000 0.00000 -2.16771 -1.56621
57 7PX 0.00000 0.28545 -0.35263 0.00000 0.00000
58 7PY 0.04475 0.00000 0.00000 0.10062 0.97614
59 7PZ -0.54620 0.00000 0.00000 -0.92237 -0.65151
60 8D 0 -0.68843 0.00000 0.00000 0.02197 0.00095
61 8D+1 0.00000 0.11280 -0.52243 0.00000 0.00000
62 8D-1 0.22408 0.00000 0.00000 0.19694 0.34777
63 8D+2 -0.36135 0.00000 0.00000 0.12738 -0.00283
64 8D-2 0.00000 -0.54205 -0.13110 0.00000 0.00000
65 9D 0 -0.41306 0.00000 0.00000 -0.41580 0.08418
66 9D+1 0.00000 0.48267 -0.25662 0.00000 0.00000
67 9D-1 0.16838 0.00000 0.00000 0.61976 0.47049
68 9D+2 -0.01585 0.00000 0.00000 -0.36280 0.43269
69 9D-2 0.00000 -0.20952 0.47496 0.00000 0.00000
70 3 H 1S -0.09382 0.00000 0.00000 -0.30609 0.39411
71 2S -0.94513 0.00000 0.00000 3.89805 -4.11988
72 3S -0.78908 0.00000 0.00000 2.45820 -3.67770
73 4S -0.03448 0.00000 0.00000 0.32718 -0.16242
74 5PX 0.00000 0.84326 0.79392 0.00000 0.00000
75 5PY -0.42944 0.00000 0.00000 0.32663 0.66193
76 5PZ 0.53193 0.00000 0.00000 -0.90842 0.21648
77 6PX 0.00000 -1.70666 -1.58164 0.00000 0.00000
78 6PY 0.83659 0.00000 0.00000 0.52253 -2.52794
79 6PZ -2.16504 0.00000 0.00000 2.16771 -1.56621
80 7PX 0.00000 -0.28545 -0.35263 0.00000 0.00000
81 7PY -0.04475 0.00000 0.00000 0.10062 -0.97614
82 7PZ -0.54620 0.00000 0.00000 0.92237 -0.65151
83 8D 0 -0.68843 0.00000 0.00000 -0.02197 0.00095
84 8D+1 0.00000 -0.11280 -0.52243 0.00000 0.00000
85 8D-1 -0.22408 0.00000 0.00000 0.19694 -0.34777
86 8D+2 -0.36135 0.00000 0.00000 -0.12738 -0.00283
87 8D-2 0.00000 -0.54205 0.13110 0.00000 0.00000
88 9D 0 -0.41306 0.00000 0.00000 0.41580 0.08418
89 9D+1 0.00000 -0.48267 -0.25662 0.00000 0.00000
90 9D-1 -0.16838 0.00000 0.00000 0.61976 -0.47049
91 9D+2 -0.01585 0.00000 0.00000 0.36280 0.43269
92 9D-2 0.00000 -0.20952 -0.47496 0.00000 0.00000
71 72 73 74 75
(B2)--V (A2)--V (B2)--V (B2)--V (A1)--V
Eigenvalues -- 4.84237 5.14413 5.15091 5.24340 5.31867
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.08922
2 2S 0.00000 0.00000 0.00000 0.00000 1.42597
3 3S 0.00000 0.00000 0.00000 0.00000 0.86091
4 4S 0.00000 0.00000 0.00000 0.00000 5.77468
5 5S 0.00000 0.00000 0.00000 0.00000 1.58603
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.68901 0.00000 -0.00983 0.47753 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.25555
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.36481 0.00000 -2.85371 -2.29058 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.45342
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 4.06602 0.00000 -3.01584 -2.56657 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.54032
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.12750 0.00000 -0.46178 -0.43777 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.13738
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.03151
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.14130 0.00000 -0.20004 -0.04296 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.19251
22 10D-2 0.00000 -0.03107 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.28750
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.41570 0.00000 1.61515 -0.63627 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.26250
27 11D-2 0.00000 1.79323 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.12859
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 -1.34230 0.00000 0.73037 -0.55493 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.05386
32 12D-2 0.00000 0.77968 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.22607
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 -0.01702 0.00000 -0.24841 -0.23598 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.43884
37 13F-2 0.00000 0.15118 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 -0.12516 0.00000 0.20769 0.08923 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.44345
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 -0.01575 0.00000 -0.32095 1.74389 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.64419
44 14F-2 0.00000 -1.30699 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 -0.24682 0.00000 -0.37425 0.37382 0.00000
47 2 H 1S -0.19477 0.00000 -0.37780 -0.83970 0.58551
48 2S -2.05736 0.00000 6.11975 2.33544 -3.33356
49 3S 0.14811 0.00000 3.61184 2.81892 -1.33950
50 4S 0.08199 0.00000 0.26991 0.24380 -0.05336
51 5PX 0.00000 -0.48690 0.00000 0.00000 0.00000
52 5PY 0.70773 0.00000 -0.11169 0.43462 0.25029
53 5PZ -0.00171 0.00000 0.32112 0.04509 0.00554
54 6PX 0.00000 -1.58191 0.00000 0.00000 0.00000
55 6PY -1.30461 0.00000 -3.71422 -0.64556 1.78712
56 6PZ -0.55953 0.00000 1.23453 2.72192 -1.20386
57 7PX 0.00000 -0.18646 0.00000 0.00000 0.00000
58 7PY -0.41158 0.00000 -1.14520 -0.73948 0.30678
59 7PZ 0.05280 0.00000 0.45079 0.80614 -0.25838
60 8D 0 -0.42329 0.00000 -0.38740 0.90499 0.02791
61 8D+1 0.00000 -0.77217 0.00000 0.00000 0.00000
62 8D-1 0.44680 0.00000 -0.79668 -0.39704 0.84247
63 8D+2 -0.13886 0.00000 -1.00383 -0.00604 0.63198
64 8D-2 0.00000 0.83727 0.00000 0.00000 0.00000
65 9D 0 -0.13602 0.00000 -0.32352 0.39277 -0.07278
66 9D+1 0.00000 -0.13736 0.00000 0.00000 0.00000
67 9D-1 -0.40478 0.00000 -0.22428 -0.55479 0.12460
68 9D+2 -0.62255 0.00000 -0.47686 -0.08804 0.02913
69 9D-2 0.00000 0.23367 0.00000 0.00000 0.00000
70 3 H 1S 0.19477 0.00000 0.37780 0.83970 0.58551
71 2S 2.05736 0.00000 -6.11975 -2.33544 -3.33356
72 3S -0.14811 0.00000 -3.61184 -2.81892 -1.33950
73 4S -0.08199 0.00000 -0.26991 -0.24380 -0.05336
74 5PX 0.00000 0.48690 0.00000 0.00000 0.00000
75 5PY 0.70773 0.00000 -0.11169 0.43462 -0.25029
76 5PZ 0.00171 0.00000 -0.32112 -0.04509 0.00554
77 6PX 0.00000 1.58191 0.00000 0.00000 0.00000
78 6PY -1.30461 0.00000 -3.71422 -0.64556 -1.78712
79 6PZ 0.55953 0.00000 -1.23453 -2.72192 -1.20386
80 7PX 0.00000 0.18646 0.00000 0.00000 0.00000
81 7PY -0.41158 0.00000 -1.14520 -0.73948 -0.30678
82 7PZ -0.05280 0.00000 -0.45079 -0.80614 -0.25838
83 8D 0 0.42329 0.00000 0.38740 -0.90499 0.02791
84 8D+1 0.00000 0.77217 0.00000 0.00000 0.00000
85 8D-1 0.44680 0.00000 -0.79668 -0.39704 -0.84247
86 8D+2 0.13886 0.00000 1.00383 0.00604 0.63198
87 8D-2 0.00000 0.83727 0.00000 0.00000 0.00000
88 9D 0 0.13602 0.00000 0.32352 -0.39277 -0.07278
89 9D+1 0.00000 0.13736 0.00000 0.00000 0.00000
90 9D-1 -0.40478 0.00000 -0.22428 -0.55479 -0.12460
91 9D+2 0.62255 0.00000 0.47686 0.08804 0.02913
92 9D-2 0.00000 0.23367 0.00000 0.00000 0.00000
76 77 78 79 80
(B1)--V (A1)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 5.51964 5.65546 6.17917 6.51142 6.70857
1 1 O 1S 0.00000 -0.11466 -0.12826 0.00000 0.00000
2 2S 0.00000 0.04584 -0.16627 0.00000 0.00000
3 3S 0.00000 0.02954 0.01449 0.00000 0.00000
4 4S 0.00000 10.15298 9.96816 0.00000 0.00000
5 5S 0.00000 1.77724 1.98508 0.00000 0.00000
6 6PX -0.80928 0.00000 0.00000 0.00000 0.02426
7 6PY 0.00000 0.00000 0.00000 0.80255 0.00000
8 6PZ 0.00000 0.23601 0.96494 0.00000 0.00000
9 7PX 1.90597 0.00000 0.00000 0.00000 -0.07280
10 7PY 0.00000 0.00000 0.00000 -3.34857 0.00000
11 7PZ 0.00000 -1.39576 -3.06737 0.00000 0.00000
12 8PX 1.72171 0.00000 0.00000 0.00000 -0.32203
13 8PY 0.00000 0.00000 0.00000 -7.43926 0.00000
14 8PZ 0.00000 -3.27319 -4.62772 0.00000 0.00000
15 9PX 0.11861 0.00000 0.00000 0.00000 -0.00834
16 9PY 0.00000 0.00000 0.00000 -0.77301 0.00000
17 9PZ 0.00000 -0.14146 -0.22800 0.00000 0.00000
18 10D 0 0.00000 -0.03882 0.04756 0.00000 0.00000
19 10D+1 -0.00809 0.00000 0.00000 0.00000 -0.13246
20 10D-1 0.00000 0.00000 0.00000 -0.18987 0.00000
21 10D+2 0.00000 0.04341 0.09395 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -1.18627 1.25682 0.00000 0.00000
24 11D+1 -1.19410 0.00000 0.00000 0.00000 0.12626
25 11D-1 0.00000 0.00000 0.00000 2.09622 0.00000
26 11D+2 0.00000 -1.98880 -0.47688 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.36282 0.83695 0.00000 0.00000
29 12D+1 -0.65884 0.00000 0.00000 0.00000 0.34428
30 12D-1 0.00000 0.00000 0.00000 2.44906 0.00000
31 12D+2 0.00000 -1.37349 -0.81828 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 -0.26224 0.21154 0.00000 0.00000
34 13F+1 -0.06694 0.00000 0.00000 0.00000 1.14828
35 13F-1 0.00000 0.00000 0.00000 0.35519 0.00000
36 13F+2 0.00000 -0.05026 -0.24975 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.18900 0.00000 0.00000 0.00000 0.45115
39 13F-3 0.00000 0.00000 0.00000 -0.68204 0.00000
40 14F 0 0.00000 1.19065 -0.47482 0.00000 0.00000
41 14F+1 0.41191 0.00000 0.00000 0.00000 -0.69094
42 14F-1 0.00000 0.00000 0.00000 -0.59825 0.00000
43 14F+2 0.00000 0.98446 0.62925 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.86481 0.00000 0.00000 0.00000 -0.21862
46 14F-3 0.00000 0.00000 0.00000 0.80337 0.00000
47 2 H 1S 0.00000 -0.66733 -0.27283 0.37263 0.00000
48 2S 0.00000 -5.96678 -5.84926 7.94919 0.00000
49 3S 0.00000 -1.08169 -1.22032 3.96095 0.00000
50 4S 0.00000 -0.06662 -0.07838 0.34819 0.00000
51 5PX -0.28736 0.00000 0.00000 0.00000 -0.02822
52 5PY 0.00000 0.16063 0.77204 -0.60102 0.00000
53 5PZ 0.00000 -0.92998 -0.13234 0.40739 0.00000
54 6PX -1.52915 0.00000 0.00000 0.00000 0.23312
55 6PY 0.00000 0.86425 1.94562 -1.85973 0.00000
56 6PZ 0.00000 -1.76775 -0.28082 1.67789 0.00000
57 7PX -0.22441 0.00000 0.00000 0.00000 0.03652
58 7PY 0.00000 0.03443 0.17898 -0.91528 0.00000
59 7PZ 0.00000 -0.13100 -0.04613 0.55145 0.00000
60 8D 0 0.00000 -0.60134 0.50052 0.11609 0.00000
61 8D+1 -0.53147 0.00000 0.00000 0.00000 0.06925
62 8D-1 0.00000 0.70441 0.00048 -0.45123 0.00000
63 8D+2 0.00000 -0.18183 0.60928 -0.17071 0.00000
64 8D-2 0.84328 0.00000 0.00000 0.00000 0.00676
65 9D 0 0.00000 -0.04103 -0.01890 -0.01393 0.00000
66 9D+1 -0.19304 0.00000 0.00000 0.00000 -0.14891
67 9D-1 0.00000 -0.11434 -0.13198 -0.02566 0.00000
68 9D+2 0.00000 -0.17910 -0.02687 -0.06882 0.00000
69 9D-2 0.24053 0.00000 0.00000 0.00000 -0.17765
70 3 H 1S 0.00000 -0.66733 -0.27283 -0.37263 0.00000
71 2S 0.00000 -5.96678 -5.84926 -7.94919 0.00000
72 3S 0.00000 -1.08169 -1.22032 -3.96095 0.00000
73 4S 0.00000 -0.06662 -0.07838 -0.34819 0.00000
74 5PX -0.28736 0.00000 0.00000 0.00000 -0.02822
75 5PY 0.00000 -0.16063 -0.77204 -0.60102 0.00000
76 5PZ 0.00000 -0.92998 -0.13234 -0.40739 0.00000
77 6PX -1.52915 0.00000 0.00000 0.00000 0.23312
78 6PY 0.00000 -0.86425 -1.94562 -1.85973 0.00000
79 6PZ 0.00000 -1.76775 -0.28082 -1.67789 0.00000
80 7PX -0.22441 0.00000 0.00000 0.00000 0.03652
81 7PY 0.00000 -0.03443 -0.17898 -0.91528 0.00000
82 7PZ 0.00000 -0.13100 -0.04613 -0.55145 0.00000
83 8D 0 0.00000 -0.60134 0.50052 -0.11609 0.00000
84 8D+1 -0.53147 0.00000 0.00000 0.00000 0.06925
85 8D-1 0.00000 -0.70441 -0.00048 -0.45123 0.00000
86 8D+2 0.00000 -0.18183 0.60928 0.17071 0.00000
87 8D-2 -0.84328 0.00000 0.00000 0.00000 -0.00676
88 9D 0 0.00000 -0.04103 -0.01890 0.01393 0.00000
89 9D+1 -0.19304 0.00000 0.00000 0.00000 -0.14891
90 9D-1 0.00000 0.11434 0.13198 -0.02566 0.00000
91 9D+2 0.00000 -0.17910 -0.02687 0.06882 0.00000
92 9D-2 -0.24053 0.00000 0.00000 0.00000 0.17765
81 82 83 84 85
(A1)--V (B1)--V (B1)--V (B2)--V (A2)--V
Eigenvalues -- 6.90019 7.12966 7.25051 7.28966 7.31058
1 1 O 1S 0.08782 0.00000 0.00000 0.00000 0.00000
2 2S 0.24159 0.00000 0.00000 0.00000 0.00000
3 3S -0.09516 0.00000 0.00000 0.00000 0.00000
4 4S 0.98287 0.00000 0.00000 0.00000 0.00000
5 5S 0.30822 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.23745 -0.03315 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.50153 0.00000
8 6PZ -0.20806 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.68901 0.08376 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -1.65697 0.00000
11 7PZ 0.50565 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.60211 1.36866 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.77920 0.00000
14 8PZ -0.65055 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.22949 0.04073 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.09847 0.00000
17 9PZ -0.08016 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.20559 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.44129 1.14732 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.22035 0.00000
21 10D+2 0.01144 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.10725
23 11D 0 -0.47003 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.78989 -0.91103 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 1.01717 0.00000
26 11D+2 -0.19022 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.75474
28 12D 0 0.29841 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 -0.44078 -0.11288 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.67496 0.00000
31 12D+2 -0.16049 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.46356
33 13F 0 0.93870 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 -0.47576 -0.04674 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.74168 0.00000
36 13F+2 -0.72031 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 1.34078
38 13F+3 0.00000 1.10669 0.48471 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 1.01573 0.00000
40 14F 0 -0.33398 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.12995 0.10178 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -0.61710 0.00000
43 14F+2 0.34887 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.37491
45 14F+3 0.00000 -0.37312 -0.39731 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 -0.37206 0.00000
47 2 H 1S 0.17447 0.00000 0.00000 0.45681 0.00000
48 2S -0.62368 0.00000 0.00000 1.93002 0.00000
49 3S -0.22051 0.00000 0.00000 0.61001 0.00000
50 4S -0.01230 0.00000 0.00000 0.00985 0.00000
51 5PX 0.00000 0.39735 0.12498 0.00000 0.45941
52 5PY -0.39215 0.00000 0.00000 -0.20056 0.00000
53 5PZ -0.12221 0.00000 0.00000 0.49458 0.00000
54 6PX 0.00000 -0.16214 -0.71790 0.00000 -0.18999
55 6PY 0.30700 0.00000 0.00000 -0.81753 0.00000
56 6PZ -0.19477 0.00000 0.00000 -0.04647 0.00000
57 7PX 0.00000 -0.25518 -0.21338 0.00000 -0.23995
58 7PY 0.10920 0.00000 0.00000 -0.39271 0.00000
59 7PZ 0.06055 0.00000 0.00000 -0.11279 0.00000
60 8D 0 -0.29550 0.00000 0.00000 0.33281 0.00000
61 8D+1 0.00000 0.25114 0.10295 0.00000 0.34903
62 8D-1 0.19345 0.00000 0.00000 -0.15073 0.00000
63 8D+2 -0.25974 0.00000 0.00000 0.12128 0.00000
64 8D-2 0.00000 -0.39698 -0.01734 0.00000 -0.41697
65 9D 0 -0.00123 0.00000 0.00000 -0.37067 0.00000
66 9D+1 0.00000 -0.07326 -0.26433 0.00000 -0.09398
67 9D-1 -0.01604 0.00000 0.00000 -0.04595 0.00000
68 9D+2 0.21835 0.00000 0.00000 -0.10809 0.00000
69 9D-2 0.00000 0.09916 0.25834 0.00000 0.12470
70 3 H 1S 0.17447 0.00000 0.00000 -0.45681 0.00000
71 2S -0.62368 0.00000 0.00000 -1.93002 0.00000
72 3S -0.22051 0.00000 0.00000 -0.61001 0.00000
73 4S -0.01230 0.00000 0.00000 -0.00985 0.00000
74 5PX 0.00000 0.39735 0.12498 0.00000 -0.45941
75 5PY 0.39215 0.00000 0.00000 -0.20056 0.00000
76 5PZ -0.12221 0.00000 0.00000 -0.49458 0.00000
77 6PX 0.00000 -0.16214 -0.71790 0.00000 0.18999
78 6PY -0.30700 0.00000 0.00000 -0.81753 0.00000
79 6PZ -0.19477 0.00000 0.00000 0.04647 0.00000
80 7PX 0.00000 -0.25518 -0.21338 0.00000 0.23995
81 7PY -0.10920 0.00000 0.00000 -0.39271 0.00000
82 7PZ 0.06055 0.00000 0.00000 0.11279 0.00000
83 8D 0 -0.29550 0.00000 0.00000 -0.33281 0.00000
84 8D+1 0.00000 0.25114 0.10295 0.00000 -0.34903
85 8D-1 -0.19345 0.00000 0.00000 -0.15073 0.00000
86 8D+2 -0.25974 0.00000 0.00000 -0.12128 0.00000
87 8D-2 0.00000 0.39698 0.01734 0.00000 -0.41697
88 9D 0 -0.00123 0.00000 0.00000 0.37067 0.00000
89 9D+1 0.00000 -0.07326 -0.26433 0.00000 0.09398
90 9D-1 0.01604 0.00000 0.00000 -0.04595 0.00000
91 9D+2 0.21835 0.00000 0.00000 0.10809 0.00000
92 9D-2 0.00000 -0.09916 -0.25834 0.00000 0.12470
86 87 88 89 90
(A1)--V (A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 7.33154 7.35304 7.52668 7.88919 7.92187
1 1 O 1S 0.05771 0.00000 0.31868 0.04346 0.00000
2 2S -0.09690 0.00000 0.82084 -0.36024 0.00000
3 3S -0.27131 0.00000 -0.36419 -0.47651 0.00000
4 4S 0.70092 0.00000 -0.96813 2.81449 0.00000
5 5S 0.39150 0.00000 0.23897 0.22979 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.64955
8 6PZ 0.25510 0.00000 -0.13333 0.13765 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -1.97230
11 7PZ -0.44493 0.00000 0.52175 0.07664 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -2.92723
14 8PZ -1.09044 0.00000 1.30002 0.06936 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.20364
17 9PZ 0.03004 0.00000 0.09317 0.10526 0.00000
18 10D 0 -1.12944 0.00000 0.05729 0.53814 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.59864
21 10D+2 0.41683 0.00000 0.58510 1.03234 0.00000
22 10D-2 0.00000 -1.26159 0.00000 0.00000 0.00000
23 11D 0 1.29247 0.00000 0.02785 -1.36715 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 2.49936
26 11D+2 -0.19932 0.00000 0.25399 -1.87285 0.00000
27 11D-2 0.00000 1.37054 0.00000 0.00000 0.00000
28 12D 0 0.17345 0.00000 -0.46294 -0.51643 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.78743
31 12D+2 0.42696 0.00000 0.20110 -0.51145 0.00000
32 12D-2 0.00000 0.24498 0.00000 0.00000 0.00000
33 13F 0 -0.02807 0.00000 -0.73780 0.39842 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -1.07575
36 13F+2 0.25776 0.00000 -0.91119 0.40448 0.00000
37 13F-2 0.00000 0.09734 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.29692
40 14F 0 -0.20935 0.00000 0.22317 0.60374 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.41406
43 14F+2 -0.04112 0.00000 0.05522 0.49749 0.00000
44 14F-2 0.00000 -0.49382 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.02893
47 2 H 1S -0.21005 0.00000 0.54431 -0.78253 1.13311
48 2S -0.07325 0.00000 0.82228 -1.22549 3.12362
49 3S -0.26955 0.00000 -0.36591 -0.15668 1.36904
50 4S -0.03306 0.00000 -0.01781 -0.01386 0.10684
51 5PX 0.00000 -0.04687 0.00000 0.00000 0.00000
52 5PY 0.11809 0.00000 -0.46728 -0.01790 -0.91143
53 5PZ 0.02513 0.00000 0.63824 -0.46542 0.30561
54 6PX 0.00000 -0.91096 0.00000 0.00000 0.00000
55 6PY 0.39676 0.00000 0.05029 -0.57353 -0.77605
56 6PZ 0.56646 0.00000 -0.54388 -0.90258 0.24827
57 7PX 0.00000 -0.19452 0.00000 0.00000 0.00000
58 7PY 0.22089 0.00000 0.12870 -0.07157 -0.34636
59 7PZ -0.00436 0.00000 -0.26603 -0.20731 0.26181
60 8D 0 0.09016 0.00000 0.13858 -0.35718 -0.37093
61 8D+1 0.00000 -0.12338 0.00000 0.00000 0.00000
62 8D-1 -0.25247 0.00000 -0.13570 -0.02173 -0.01888
63 8D+2 0.08471 0.00000 0.02619 -0.42674 -0.12887
64 8D-2 0.00000 0.07405 0.00000 0.00000 0.00000
65 9D 0 0.24440 0.00000 -0.13287 -0.29941 -0.07859
66 9D+1 0.00000 -0.22966 0.00000 0.00000 0.00000
67 9D-1 -0.01555 0.00000 0.37729 0.00901 0.05967
68 9D+2 0.09121 0.00000 0.10198 -0.20163 0.01378
69 9D-2 0.00000 0.37122 0.00000 0.00000 0.00000
70 3 H 1S -0.21005 0.00000 0.54431 -0.78253 -1.13311
71 2S -0.07325 0.00000 0.82228 -1.22549 -3.12362
72 3S -0.26955 0.00000 -0.36591 -0.15668 -1.36904
73 4S -0.03306 0.00000 -0.01781 -0.01386 -0.10684
74 5PX 0.00000 0.04687 0.00000 0.00000 0.00000
75 5PY -0.11809 0.00000 0.46728 0.01790 -0.91143
76 5PZ 0.02513 0.00000 0.63824 -0.46542 -0.30561
77 6PX 0.00000 0.91096 0.00000 0.00000 0.00000
78 6PY -0.39676 0.00000 -0.05029 0.57353 -0.77605
79 6PZ 0.56646 0.00000 -0.54388 -0.90258 -0.24827
80 7PX 0.00000 0.19452 0.00000 0.00000 0.00000
81 7PY -0.22089 0.00000 -0.12870 0.07157 -0.34636
82 7PZ -0.00436 0.00000 -0.26603 -0.20731 -0.26181
83 8D 0 0.09016 0.00000 0.13858 -0.35718 0.37093
84 8D+1 0.00000 0.12338 0.00000 0.00000 0.00000
85 8D-1 0.25247 0.00000 0.13570 0.02173 -0.01888
86 8D+2 0.08471 0.00000 0.02619 -0.42674 0.12887
87 8D-2 0.00000 0.07405 0.00000 0.00000 0.00000
88 9D 0 0.24440 0.00000 -0.13287 -0.29941 0.07859
89 9D+1 0.00000 0.22966 0.00000 0.00000 0.00000
90 9D-1 0.01555 0.00000 -0.37729 -0.00901 0.05967
91 9D+2 0.09121 0.00000 0.10198 -0.20163 -0.01378
92 9D-2 0.00000 0.37122 0.00000 0.00000 0.00000
91 92
(B2)--V (A1)--V
Eigenvalues -- 8.79771 15.67935
1 1 O 1S 0.00000 1.82902
2 2S 0.00000 7.32185
3 3S 0.00000 -2.69734
4 4S 0.00000 4.16944
5 5S 0.00000 0.39130
6 6PX 0.00000 0.00000
7 6PY 0.47643 0.00000
8 6PZ 0.00000 0.32000
9 7PX 0.00000 0.00000
10 7PY -3.87604 0.00000
11 7PZ 0.00000 -2.99924
12 8PX 0.00000 0.00000
13 8PY -2.93583 0.00000
14 8PZ 0.00000 0.31007
15 9PX 0.00000 0.00000
16 9PY -0.27190 0.00000
17 9PZ 0.00000 0.20903
18 10D 0 0.00000 0.06871
19 10D+1 0.00000 0.00000
20 10D-1 1.20393 0.00000
21 10D+2 0.00000 -0.34481
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 -0.00390
24 11D+1 0.00000 0.00000
25 11D-1 0.83090 0.00000
26 11D+2 0.00000 -0.73439
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 -0.21362
29 12D+1 0.00000 0.00000
30 12D-1 0.47734 0.00000
31 12D+2 0.00000 0.57478
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.30172
34 13F+1 0.00000 0.00000
35 13F-1 -0.54462 0.00000
36 13F+2 0.00000 0.68444
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000
39 13F-3 0.41092 0.00000
40 14F 0 0.00000 -0.25503
41 14F+1 0.00000 0.00000
42 14F-1 0.44830 0.00000
43 14F+2 0.00000 -0.65817
44 14F-2 0.00000 0.00000
45 14F+3 0.00000 0.00000
46 14F-3 -0.10379 0.00000
47 2 H 1S -0.00538 0.04111
48 2S 4.94799 -2.96720
49 3S 1.75493 -0.78455
50 4S 0.15352 -0.04435
51 5PX 0.00000 0.00000
52 5PY -0.75105 0.65295
53 5PZ 0.63672 -0.45146
54 6PX 0.00000 0.00000
55 6PY -1.94712 2.08975
56 6PZ 1.85570 -1.86882
57 7PX 0.00000 0.00000
58 7PY -0.46352 0.52811
59 7PZ 0.43596 -0.48323
60 8D 0 0.11654 -0.09720
61 8D+1 0.00000 0.00000
62 8D-1 -0.82355 0.86996
63 8D+2 -0.58478 0.52887
64 8D-2 0.00000 0.00000
65 9D 0 0.06794 -0.13821
66 9D+1 0.00000 0.00000
67 9D-1 -0.32427 0.71229
68 9D+2 -0.13168 0.35332
69 9D-2 0.00000 0.00000
70 3 H 1S 0.00538 0.04111
71 2S -4.94799 -2.96720
72 3S -1.75493 -0.78455
73 4S -0.15352 -0.04435
74 5PX 0.00000 0.00000
75 5PY -0.75105 -0.65295
76 5PZ -0.63672 -0.45146
77 6PX 0.00000 0.00000
78 6PY -1.94712 -2.08975
79 6PZ -1.85570 -1.86882
80 7PX 0.00000 0.00000
81 7PY -0.46352 -0.52811
82 7PZ -0.43596 -0.48323
83 8D 0 -0.11654 -0.09720
84 8D+1 0.00000 0.00000
85 8D-1 -0.82355 -0.86996
86 8D+2 0.58478 0.52887
87 8D-2 0.00000 0.00000
88 9D 0 -0.06794 -0.13821
89 9D+1 0.00000 0.00000
90 9D-1 -0.32427 -0.71229
91 9D+2 0.13168 0.35332
92 9D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 0.99874
2 2S -0.11843 0.26889
3 3S 0.01243 0.07361 0.02229
4 4S -0.07982 0.20146 0.05639 0.19461
5 5S -0.01213 0.03157 0.00899 0.03750 0.00810
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 -0.01314 0.03330 0.01040 0.08929 0.02433
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 -0.01055 0.03653 0.01176 0.10695 0.02954
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.01061 0.02908 0.00888 0.06492 0.01710
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00046 0.00098 0.00032 0.00355 0.00101
18 10D 0 0.00020 -0.00057 -0.00018 -0.00165 -0.00046
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00042 -0.00111 -0.00029 0.00013 0.00018
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00022 -0.00105 -0.00036 -0.00421 -0.00121
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00212 -0.00386 -0.00102 -0.00206 -0.00019
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00020 -0.00035 -0.00011 -0.00113 -0.00032
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.00014 -0.00011 -0.00008 -0.00210 -0.00065
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00020 0.00056 0.00016 0.00048 0.00009
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.00035 0.00081 0.00021 -0.00012 -0.00014
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00008 0.00003 0.00001 0.00038 0.00012
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 -0.00028 0.00031 0.00008 0.00028 0.00005
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.01167 0.02780 0.00720 -0.00225 -0.00406
48 2S -0.00240 0.00473 0.00052 -0.03674 -0.01223
49 3S 0.00695 -0.01857 -0.00536 -0.02557 -0.00588
50 4S 0.00042 -0.00100 -0.00028 -0.00101 -0.00020
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00134 -0.00345 -0.00090 0.00005 0.00043
53 5PZ -0.00149 0.00389 0.00107 0.00264 0.00037
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00118 0.00190 0.00064 0.00837 0.00243
56 6PZ -0.00042 0.00241 0.00068 0.00109 0.00006
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00143 0.00330 0.00091 0.00304 0.00057
59 7PZ 0.00040 -0.00063 -0.00013 0.00145 0.00054
60 8D 0 -0.00019 0.00040 0.00012 0.00068 0.00017
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00041 -0.00068 -0.00017 0.00003 0.00009
63 8D+2 0.00009 -0.00006 0.00000 0.00068 0.00022
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00006 0.00030 0.00009 0.00057 0.00015
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00043 0.00007 -0.00001 -0.00039 -0.00013
68 9D+2 -0.00047 0.00062 0.00017 0.00088 0.00020
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.01167 0.02780 0.00720 -0.00225 -0.00406
71 2S -0.00240 0.00473 0.00052 -0.03674 -0.01223
72 3S 0.00695 -0.01857 -0.00536 -0.02557 -0.00588
73 4S 0.00042 -0.00100 -0.00028 -0.00101 -0.00020
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00134 0.00345 0.00090 -0.00005 -0.00043
76 5PZ -0.00149 0.00389 0.00107 0.00264 0.00037
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00118 -0.00190 -0.00064 -0.00837 -0.00243
79 6PZ -0.00042 0.00241 0.00068 0.00109 0.00006
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00143 -0.00330 -0.00091 -0.00304 -0.00057
82 7PZ 0.00040 -0.00063 -0.00013 0.00145 0.00054
83 8D 0 -0.00019 0.00040 0.00012 0.00068 0.00017
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00041 0.00068 0.00017 -0.00003 -0.00009
86 8D+2 0.00009 -0.00006 0.00000 0.00068 0.00022
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 -0.00006 0.00030 0.00009 0.00057 0.00015
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00043 -0.00007 0.00001 0.00039 0.00013
91 9D+2 -0.00047 0.00062 0.00017 0.00088 0.00020
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.12544
7 6PY 0.00000 0.08076
8 6PZ 0.00000 0.00000 0.09906
9 7PX 0.15947 0.00000 0.00000 0.20273
10 7PY 0.00000 0.09654 0.00000 0.00000 0.11540
11 7PZ 0.00000 0.00000 0.12189 0.00000 0.00000
12 8PX 0.11545 0.00000 0.00000 0.14677 0.00000
13 8PY 0.00000 0.04516 0.00000 0.00000 0.05399
14 8PZ 0.00000 0.00000 0.06723 0.00000 0.00000
15 9PX 0.01181 0.00000 0.00000 0.01501 0.00000
16 9PY 0.00000 0.00240 0.00000 0.00000 0.00287
17 9PZ 0.00000 0.00000 0.00429 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00188 0.00000 0.00000
19 10D+1 -0.00205 0.00000 0.00000 -0.00260 0.00000
20 10D-1 0.00000 -0.00362 0.00000 0.00000 -0.00433
21 10D+2 0.00000 0.00000 0.00128 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00518 0.00000 0.00000
24 11D+1 -0.00506 0.00000 0.00000 -0.00644 0.00000
25 11D-1 0.00000 -0.00664 0.00000 0.00000 -0.00793
26 11D+2 0.00000 0.00000 0.00074 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.00133 0.00000 0.00000
29 12D+1 -0.00193 0.00000 0.00000 -0.00245 0.00000
30 12D-1 0.00000 -0.00019 0.00000 0.00000 -0.00023
31 12D+2 0.00000 0.00000 -0.00299 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00016 0.00000 0.00000
34 13F+1 0.00049 0.00000 0.00000 0.00062 0.00000
35 13F-1 0.00000 -0.00003 0.00000 0.00000 -0.00003
36 13F+2 0.00000 0.00000 -0.00098 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.00125 0.00000 0.00000 -0.00158 0.00000
39 13F-3 0.00000 -0.00078 0.00000 0.00000 -0.00093
40 14F 0 0.00000 0.00000 0.00053 0.00000 0.00000
41 14F+1 0.00031 0.00000 0.00000 0.00039 0.00000
42 14F-1 0.00000 0.00068 0.00000 0.00000 0.00081
43 14F+2 0.00000 0.00000 0.00011 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.00046 0.00000 0.00000 -0.00059 0.00000
46 14F-3 0.00000 -0.00051 0.00000 0.00000 -0.00061
47 2 H 1S 0.00000 0.03967 -0.03061 0.00000 0.04742
48 2S 0.00000 0.06304 -0.05887 0.00000 0.07536
49 3S 0.00000 0.01035 -0.01949 0.00000 0.01237
50 4S 0.00000 -0.00135 -0.00052 0.00000 -0.00162
51 5PX 0.00375 0.00000 0.00000 0.00477 0.00000
52 5PY 0.00000 -0.00263 0.00346 0.00000 -0.00314
53 5PZ 0.00000 0.00360 0.00008 0.00000 0.00431
54 6PX 0.01058 0.00000 0.00000 0.01345 0.00000
55 6PY 0.00000 -0.00545 0.01048 0.00000 -0.00652
56 6PZ 0.00000 0.00801 -0.00076 0.00000 0.00957
57 7PX 0.00651 0.00000 0.00000 0.00828 0.00000
58 7PY 0.00000 0.00235 0.00124 0.00000 0.00281
59 7PZ 0.00000 0.00006 0.00277 0.00000 0.00007
60 8D 0 0.00000 0.00062 0.00061 0.00000 0.00074
61 8D+1 0.00103 0.00000 0.00000 0.00131 0.00000
62 8D-1 0.00000 -0.00176 0.00070 0.00000 -0.00211
63 8D+2 0.00000 -0.00088 0.00106 0.00000 -0.00105
64 8D-2 -0.00134 0.00000 0.00000 -0.00170 0.00000
65 9D 0 0.00000 0.00065 0.00055 0.00000 0.00078
66 9D+1 0.00152 0.00000 0.00000 0.00193 0.00000
67 9D-1 0.00000 -0.00077 -0.00064 0.00000 -0.00091
68 9D+2 0.00000 0.00027 0.00069 0.00000 0.00032
69 9D-2 -0.00214 0.00000 0.00000 -0.00272 0.00000
70 3 H 1S 0.00000 -0.03967 -0.03061 0.00000 -0.04742
71 2S 0.00000 -0.06304 -0.05887 0.00000 -0.07536
72 3S 0.00000 -0.01035 -0.01949 0.00000 -0.01237
73 4S 0.00000 0.00135 -0.00052 0.00000 0.00162
74 5PX 0.00375 0.00000 0.00000 0.00477 0.00000
75 5PY 0.00000 -0.00263 -0.00346 0.00000 -0.00314
76 5PZ 0.00000 -0.00360 0.00008 0.00000 -0.00431
77 6PX 0.01058 0.00000 0.00000 0.01345 0.00000
78 6PY 0.00000 -0.00545 -0.01048 0.00000 -0.00652
79 6PZ 0.00000 -0.00801 -0.00076 0.00000 -0.00957
80 7PX 0.00651 0.00000 0.00000 0.00828 0.00000
81 7PY 0.00000 0.00235 -0.00124 0.00000 0.00281
82 7PZ 0.00000 -0.00006 0.00277 0.00000 -0.00007
83 8D 0 0.00000 -0.00062 0.00061 0.00000 -0.00074
84 8D+1 0.00103 0.00000 0.00000 0.00131 0.00000
85 8D-1 0.00000 -0.00176 -0.00070 0.00000 -0.00211
86 8D+2 0.00000 0.00088 0.00106 0.00000 0.00105
87 8D-2 0.00134 0.00000 0.00000 0.00170 0.00000
88 9D 0 0.00000 -0.00065 0.00055 0.00000 -0.00078
89 9D+1 0.00152 0.00000 0.00000 0.00193 0.00000
90 9D-1 0.00000 -0.00077 0.00064 0.00000 -0.00091
91 9D+2 0.00000 -0.00027 0.00069 0.00000 -0.00032
92 9D-2 0.00214 0.00000 0.00000 0.00272 0.00000
11 12 13 14 15
11 7PZ 0.15009
12 8PX 0.00000 0.10626
13 8PY 0.00000 0.00000 0.02526
14 8PZ 0.08262 0.00000 0.00000 0.04579
15 9PX 0.00000 0.01087 0.00000 0.00000 0.00111
16 9PY 0.00000 0.00000 0.00134 0.00000 0.00000
17 9PZ 0.00528 0.00000 0.00000 0.00290 0.00000
18 10D 0 -0.00232 0.00000 0.00000 -0.00128 0.00000
19 10D+1 0.00000 -0.00188 0.00000 0.00000 -0.00019
20 10D-1 0.00000 0.00000 -0.00202 0.00000 0.00000
21 10D+2 0.00161 0.00000 0.00000 0.00083 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00639 0.00000 0.00000 -0.00350 0.00000
24 11D+1 0.00000 -0.00466 0.00000 0.00000 -0.00048
25 11D-1 0.00000 0.00000 -0.00371 0.00000 0.00000
26 11D+2 0.00099 0.00000 0.00000 0.00040 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00163 0.00000 0.00000 -0.00090 0.00000
29 12D+1 0.00000 -0.00177 0.00000 0.00000 -0.00018
30 12D-1 0.00000 0.00000 -0.00011 0.00000 0.00000
31 12D+2 -0.00369 0.00000 0.00000 -0.00201 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00019 0.00000 0.00000 0.00012 0.00000
34 13F+1 0.00000 0.00045 0.00000 0.00000 0.00005
35 13F-1 0.00000 0.00000 -0.00002 0.00000 0.00000
36 13F+2 -0.00122 0.00000 0.00000 -0.00063 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.00115 0.00000 0.00000 -0.00012
39 13F-3 0.00000 0.00000 -0.00044 0.00000 0.00000
40 14F 0 0.00066 0.00000 0.00000 0.00036 0.00000
41 14F+1 0.00000 0.00028 0.00000 0.00000 0.00003
42 14F-1 0.00000 0.00000 0.00038 0.00000 0.00000
43 14F+2 0.00013 0.00000 0.00000 0.00008 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 -0.00043 0.00000 0.00000 -0.00004
46 14F-3 0.00000 0.00000 -0.00028 0.00000 0.00000
47 2 H 1S -0.03832 0.00000 0.02218 -0.01982 0.00000
48 2S -0.07286 0.00000 0.03526 -0.03933 0.00000
49 3S -0.02378 0.00000 0.00579 -0.01353 0.00000
50 4S -0.00062 0.00000 -0.00076 -0.00037 0.00000
51 5PX 0.00000 0.00345 0.00000 0.00000 0.00035
52 5PY 0.00434 0.00000 -0.00147 0.00223 0.00000
53 5PZ 0.00004 0.00000 0.00201 0.00015 0.00000
54 6PX 0.00000 0.00973 0.00000 0.00000 0.00100
55 6PY 0.01292 0.00000 -0.00305 0.00707 0.00000
56 6PZ -0.00098 0.00000 0.00448 -0.00045 0.00000
57 7PX 0.00000 0.00599 0.00000 0.00000 0.00061
58 7PY 0.00148 0.00000 0.00131 0.00092 0.00000
59 7PZ 0.00343 0.00000 0.00003 0.00184 0.00000
60 8D 0 0.00075 0.00000 0.00034 0.00042 0.00000
61 8D+1 0.00000 0.00095 0.00000 0.00000 0.00010
62 8D-1 0.00088 0.00000 -0.00099 0.00045 0.00000
63 8D+2 0.00131 0.00000 -0.00049 0.00071 0.00000
64 8D-2 0.00000 -0.00123 0.00000 0.00000 -0.00013
65 9D 0 0.00067 0.00000 0.00037 0.00038 0.00000
66 9D+1 0.00000 0.00140 0.00000 0.00000 0.00014
67 9D-1 -0.00079 0.00000 -0.00043 -0.00043 0.00000
68 9D+2 0.00084 0.00000 0.00015 0.00048 0.00000
69 9D-2 0.00000 -0.00197 0.00000 0.00000 -0.00020
70 3 H 1S -0.03832 0.00000 -0.02218 -0.01982 0.00000
71 2S -0.07286 0.00000 -0.03526 -0.03933 0.00000
72 3S -0.02378 0.00000 -0.00579 -0.01353 0.00000
73 4S -0.00062 0.00000 0.00076 -0.00037 0.00000
74 5PX 0.00000 0.00345 0.00000 0.00000 0.00035
75 5PY -0.00434 0.00000 -0.00147 -0.00223 0.00000
76 5PZ 0.00004 0.00000 -0.00201 0.00015 0.00000
77 6PX 0.00000 0.00973 0.00000 0.00000 0.00100
78 6PY -0.01292 0.00000 -0.00305 -0.00707 0.00000
79 6PZ -0.00098 0.00000 -0.00448 -0.00045 0.00000
80 7PX 0.00000 0.00599 0.00000 0.00000 0.00061
81 7PY -0.00148 0.00000 0.00131 -0.00092 0.00000
82 7PZ 0.00343 0.00000 -0.00003 0.00184 0.00000
83 8D 0 0.00075 0.00000 -0.00034 0.00042 0.00000
84 8D+1 0.00000 0.00095 0.00000 0.00000 0.00010
85 8D-1 -0.00088 0.00000 -0.00099 -0.00045 0.00000
86 8D+2 0.00131 0.00000 0.00049 0.00071 0.00000
87 8D-2 0.00000 0.00123 0.00000 0.00000 0.00013
88 9D 0 0.00067 0.00000 -0.00037 0.00038 0.00000
89 9D+1 0.00000 0.00140 0.00000 0.00000 0.00014
90 9D-1 0.00079 0.00000 -0.00043 0.00043 0.00000
91 9D+2 0.00084 0.00000 -0.00015 0.00048 0.00000
92 9D-2 0.00000 0.00197 0.00000 0.00000 0.00020
16 17 18 19 20
16 9PY 0.00007
17 9PZ 0.00000 0.00019
18 10D 0 0.00000 -0.00008 0.00004
19 10D+1 0.00000 0.00000 0.00000 0.00003
20 10D-1 -0.00011 0.00000 0.00000 0.00000 0.00016
21 10D+2 0.00000 0.00006 -0.00002 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00023 0.00010 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00008 0.00000
25 11D-1 -0.00020 0.00000 0.00000 0.00000 0.00030
26 11D+2 0.00000 0.00004 -0.00002 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.00006 0.00003 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00003 0.00000
30 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00001
31 12D+2 0.00000 -0.00013 0.00006 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 -0.00004 0.00002 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 0.00002 0.00000
39 13F-3 -0.00002 0.00000 0.00000 0.00000 0.00003
40 14F 0 0.00000 0.00002 -0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00002 0.00000 0.00000 0.00000 -0.00003
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00001 0.00000
46 14F-3 -0.00002 0.00000 0.00000 0.00000 0.00002
47 2 H 1S 0.00118 -0.00139 0.00059 0.00000 -0.00178
48 2S 0.00187 -0.00259 0.00113 0.00000 -0.00282
49 3S 0.00031 -0.00082 0.00037 0.00000 -0.00046
50 4S -0.00004 -0.00002 0.00001 0.00000 0.00006
51 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
52 5PY -0.00008 0.00016 -0.00007 0.00000 0.00012
53 5PZ 0.00011 0.00000 0.00000 0.00000 -0.00016
54 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000
55 6PY -0.00016 0.00046 -0.00020 0.00000 0.00024
56 6PZ 0.00024 -0.00004 0.00002 0.00000 -0.00036
57 7PX 0.00000 0.00000 0.00000 -0.00011 0.00000
58 7PY 0.00007 0.00005 -0.00002 0.00000 -0.00011
59 7PZ 0.00000 0.00012 -0.00005 0.00000 0.00000
60 8D 0 0.00002 0.00003 -0.00001 0.00000 -0.00003
61 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
62 8D-1 -0.00005 0.00003 -0.00001 0.00000 0.00008
63 8D+2 -0.00003 0.00005 -0.00002 0.00000 0.00004
64 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
65 9D 0 0.00002 0.00002 -0.00001 0.00000 -0.00003
66 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
67 9D-1 -0.00002 -0.00003 0.00001 0.00000 0.00003
68 9D+2 0.00001 0.00003 -0.00001 0.00000 -0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000
70 3 H 1S -0.00118 -0.00139 0.00059 0.00000 0.00178
71 2S -0.00187 -0.00259 0.00113 0.00000 0.00282
72 3S -0.00031 -0.00082 0.00037 0.00000 0.00046
73 4S 0.00004 -0.00002 0.00001 0.00000 -0.00006
74 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
75 5PY -0.00008 -0.00016 0.00007 0.00000 0.00012
76 5PZ -0.00011 0.00000 0.00000 0.00000 0.00016
77 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000
78 6PY -0.00016 -0.00046 0.00020 0.00000 0.00024
79 6PZ -0.00024 -0.00004 0.00002 0.00000 0.00036
80 7PX 0.00000 0.00000 0.00000 -0.00011 0.00000
81 7PY 0.00007 -0.00005 0.00002 0.00000 -0.00011
82 7PZ 0.00000 0.00012 -0.00005 0.00000 0.00000
83 8D 0 -0.00002 0.00003 -0.00001 0.00000 0.00003
84 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
85 8D-1 -0.00005 -0.00003 0.00001 0.00000 0.00008
86 8D+2 0.00003 0.00005 -0.00002 0.00000 -0.00004
87 8D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
88 9D 0 -0.00002 0.00002 -0.00001 0.00000 0.00003
89 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
90 9D-1 -0.00002 0.00003 -0.00001 0.00000 0.00003
91 9D+2 -0.00001 0.00003 -0.00001 0.00000 0.00001
92 9D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
21 22 23 24 25
21 10D+2 0.00003
22 10D-2 0.00000 0.00000
23 11D 0 -0.00007 0.00000 0.00027
24 11D+1 0.00000 0.00000 0.00000 0.00020
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00055
26 11D+2 0.00003 0.00000 -0.00005 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00002 0.00000 0.00007 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00008 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00002
31 12D+2 -0.00004 0.00000 0.00016 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.00002 0.00000 0.00005 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 0.00005 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00006
40 14F 0 0.00001 0.00000 -0.00003 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00006
43 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00002 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00004
47 2 H 1S -0.00062 0.00000 0.00170 0.00000 -0.00326
48 2S -0.00091 0.00000 0.00314 0.00000 -0.00518
49 3S -0.00018 0.00000 0.00099 0.00000 -0.00085
50 4S 0.00000 0.00000 0.00002 0.00000 0.00011
51 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
52 5PY 0.00007 0.00000 -0.00019 0.00000 0.00022
53 5PZ -0.00002 0.00000 0.00001 0.00000 -0.00030
54 6PX 0.00000 0.00000 0.00000 -0.00043 0.00000
55 6PY 0.00015 0.00000 -0.00055 0.00000 0.00045
56 6PZ -0.00003 0.00000 0.00005 0.00000 -0.00066
57 7PX 0.00000 0.00000 0.00000 -0.00026 0.00000
58 7PY 0.00000 0.00000 -0.00006 0.00000 -0.00019
59 7PZ 0.00005 0.00000 -0.00015 0.00000 0.00000
60 8D 0 0.00001 0.00000 -0.00003 0.00000 -0.00005
61 8D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
62 8D-1 0.00001 0.00000 -0.00004 0.00000 0.00014
63 8D+2 0.00002 0.00000 -0.00006 0.00000 0.00007
64 8D-2 0.00000 0.00000 0.00000 0.00005 0.00000
65 9D 0 0.00001 0.00000 -0.00003 0.00000 -0.00005
66 9D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
67 9D-1 -0.00001 0.00000 0.00003 0.00000 0.00006
68 9D+2 0.00001 0.00000 -0.00003 0.00000 -0.00002
69 9D-2 0.00000 0.00000 0.00000 0.00009 0.00000
70 3 H 1S -0.00062 0.00000 0.00170 0.00000 0.00326
71 2S -0.00091 0.00000 0.00314 0.00000 0.00518
72 3S -0.00018 0.00000 0.00099 0.00000 0.00085
73 4S 0.00000 0.00000 0.00002 0.00000 -0.00011
74 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
75 5PY -0.00007 0.00000 0.00019 0.00000 0.00022
76 5PZ -0.00002 0.00000 0.00001 0.00000 0.00030
77 6PX 0.00000 0.00000 0.00000 -0.00043 0.00000
78 6PY -0.00015 0.00000 0.00055 0.00000 0.00045
79 6PZ -0.00003 0.00000 0.00005 0.00000 0.00066
80 7PX 0.00000 0.00000 0.00000 -0.00026 0.00000
81 7PY 0.00000 0.00000 0.00006 0.00000 -0.00019
82 7PZ 0.00005 0.00000 -0.00015 0.00000 0.00000
83 8D 0 0.00001 0.00000 -0.00003 0.00000 0.00005
84 8D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
85 8D-1 -0.00001 0.00000 0.00004 0.00000 0.00014
86 8D+2 0.00002 0.00000 -0.00006 0.00000 -0.00007
87 8D-2 0.00000 0.00000 0.00000 -0.00005 0.00000
88 9D 0 0.00001 0.00000 -0.00003 0.00000 0.00005
89 9D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
90 9D-1 0.00001 0.00000 -0.00003 0.00000 0.00006
91 9D+2 0.00001 0.00000 -0.00003 0.00000 0.00002
92 9D-2 0.00000 0.00000 0.00000 -0.00009 0.00000
26 27 28 29 30
26 11D+2 0.00007
27 11D-2 0.00000 0.00000
28 12D 0 -0.00001 0.00000 0.00002
29 12D+1 0.00000 0.00000 0.00000 0.00003
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.00004 0.00000 0.00004 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.00003 0.00000 0.00001 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 0.00002 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00001 0.00000 -0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00001 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00084 0.00000 0.00042 0.00000 -0.00009
48 2S -0.00083 0.00000 0.00080 0.00000 -0.00015
49 3S 0.00005 0.00000 0.00026 0.00000 -0.00002
50 4S 0.00001 0.00000 0.00001 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
52 5PY 0.00010 0.00000 -0.00005 0.00000 0.00001
53 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00001
54 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000
55 6PY 0.00010 0.00000 -0.00014 0.00000 0.00001
56 6PZ -0.00005 0.00000 0.00001 0.00000 -0.00002
57 7PX 0.00000 0.00000 0.00000 -0.00010 0.00000
58 7PY -0.00004 0.00000 -0.00002 0.00000 -0.00001
59 7PZ 0.00005 0.00000 -0.00004 0.00000 0.00000
60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
62 8D-1 0.00002 0.00000 -0.00001 0.00000 0.00000
63 8D+2 0.00001 0.00000 -0.00001 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
65 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
67 9D-1 -0.00001 0.00000 0.00001 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 0.00003 0.00000
70 3 H 1S -0.00084 0.00000 0.00042 0.00000 0.00009
71 2S -0.00083 0.00000 0.00080 0.00000 0.00015
72 3S 0.00005 0.00000 0.00026 0.00000 0.00002
73 4S 0.00001 0.00000 0.00001 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
75 5PY -0.00010 0.00000 0.00005 0.00000 0.00001
76 5PZ -0.00006 0.00000 0.00000 0.00000 0.00001
77 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000
78 6PY -0.00010 0.00000 0.00014 0.00000 0.00001
79 6PZ -0.00005 0.00000 0.00001 0.00000 0.00002
80 7PX 0.00000 0.00000 0.00000 -0.00010 0.00000
81 7PY 0.00004 0.00000 0.00002 0.00000 -0.00001
82 7PZ 0.00005 0.00000 -0.00004 0.00000 0.00000
83 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
85 8D-1 -0.00002 0.00000 0.00001 0.00000 0.00000
86 8D+2 0.00001 0.00000 -0.00001 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
88 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
90 9D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
91 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
31 32 33 34 35
31 12D+2 0.00009
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00003 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00002 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00106 0.00000 0.00002 0.00000 -0.00001
48 2S 0.00186 0.00000 -0.00005 0.00000 -0.00002
49 3S 0.00055 0.00000 -0.00006 0.00000 0.00000
50 4S 0.00001 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
52 5PY -0.00012 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00001 0.00000 0.00001 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00004 0.00000
55 6PY -0.00032 0.00000 0.00001 0.00000 0.00000
56 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
58 7PY -0.00003 0.00000 0.00001 0.00000 0.00000
59 7PZ -0.00009 0.00000 0.00000 0.00000 0.00000
60 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
63 8D+2 -0.00003 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
65 9D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
68 9D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
70 3 H 1S 0.00106 0.00000 0.00002 0.00000 0.00001
71 2S 0.00186 0.00000 -0.00005 0.00000 0.00002
72 3S 0.00055 0.00000 -0.00006 0.00000 0.00000
73 4S 0.00001 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
75 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
76 5PZ 0.00001 0.00000 0.00001 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00004 0.00000
78 6PY 0.00032 0.00000 -0.00001 0.00000 0.00000
79 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
81 7PY 0.00003 0.00000 -0.00001 0.00000 0.00000
82 7PZ -0.00009 0.00000 0.00000 0.00000 0.00000
83 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
86 8D+2 -0.00003 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
90 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
91 9D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
36 37 38 39 40
36 13F+2 0.00001
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00001
39 13F-3 0.00000 0.00000 0.00000 0.00001
40 14F 0 -0.00001 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00047 0.00000 0.00000 -0.00038 -0.00019
48 2S 0.00069 0.00000 0.00000 -0.00061 -0.00033
49 3S 0.00014 0.00000 0.00000 -0.00010 -0.00010
50 4S 0.00000 0.00000 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
52 5PY -0.00005 0.00000 0.00000 0.00003 0.00002
53 5PZ 0.00002 0.00000 0.00000 -0.00003 0.00000
54 6PX 0.00000 0.00000 -0.00010 0.00000 0.00000
55 6PY -0.00011 0.00000 0.00000 0.00005 0.00006
56 6PZ 0.00002 0.00000 0.00000 -0.00008 -0.00001
57 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000
59 7PZ -0.00003 0.00000 0.00000 0.00000 0.00002
60 8D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000
61 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
62 8D-1 -0.00001 0.00000 0.00000 0.00002 0.00000
63 8D+2 -0.00001 0.00000 0.00000 0.00001 0.00001
64 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
66 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
67 9D-1 0.00001 0.00000 0.00000 0.00001 0.00000
68 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00002 0.00000 0.00000
70 3 H 1S 0.00047 0.00000 0.00000 0.00038 -0.00019
71 2S 0.00069 0.00000 0.00000 0.00061 -0.00033
72 3S 0.00014 0.00000 0.00000 0.00010 -0.00010
73 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
74 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
75 5PY 0.00005 0.00000 0.00000 0.00003 -0.00002
76 5PZ 0.00002 0.00000 0.00000 0.00003 0.00000
77 6PX 0.00000 0.00000 -0.00010 0.00000 0.00000
78 6PY 0.00011 0.00000 0.00000 0.00005 -0.00006
79 6PZ 0.00002 0.00000 0.00000 0.00008 -0.00001
80 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000
82 7PZ -0.00003 0.00000 0.00000 0.00000 0.00002
83 8D 0 -0.00001 0.00000 0.00000 0.00001 0.00000
84 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
85 8D-1 0.00001 0.00000 0.00000 0.00002 0.00000
86 8D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
87 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
89 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
90 9D-1 -0.00001 0.00000 0.00000 0.00001 0.00000
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00001
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00033 0.00001 0.00000 0.00000
48 2S 0.00000 0.00053 -0.00004 0.00000 0.00000
49 3S 0.00000 0.00009 -0.00003 0.00000 0.00000
50 4S 0.00000 -0.00001 0.00000 0.00000 0.00000
51 5PX 0.00001 0.00000 0.00000 0.00000 -0.00001
52 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00003 0.00000 0.00000 0.00000
54 6PX 0.00003 0.00000 0.00000 0.00000 -0.00004
55 6PY 0.00000 -0.00005 0.00001 0.00000 0.00000
56 6PZ 0.00000 0.00007 0.00000 0.00000 0.00000
57 7PX 0.00002 0.00000 0.00000 0.00000 -0.00002
58 7PY 0.00000 0.00002 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
63 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
67 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 -0.00001 0.00000 0.00000 0.00000 0.00001
70 3 H 1S 0.00000 -0.00033 0.00001 0.00000 0.00000
71 2S 0.00000 -0.00053 -0.00004 0.00000 0.00000
72 3S 0.00000 -0.00009 -0.00003 0.00000 0.00000
73 4S 0.00000 0.00001 0.00000 0.00000 0.00000
74 5PX 0.00001 0.00000 0.00000 0.00000 -0.00001
75 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000
76 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
77 6PX 0.00003 0.00000 0.00000 0.00000 -0.00004
78 6PY 0.00000 -0.00005 -0.00001 0.00000 0.00000
79 6PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
80 7PX 0.00002 0.00000 0.00000 0.00000 -0.00002
81 7PY 0.00000 0.00002 0.00000 0.00000 0.00000
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
90 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00001 0.00000 0.00000 0.00000 -0.00001
46 47 48 49 50
46 14F-3 0.00000
47 2 H 1S -0.00025 0.03458
48 2S -0.00040 0.05279 0.08653
49 3S -0.00007 0.00933 0.01852 0.00572
50 4S 0.00001 -0.00063 -0.00083 -0.00003 0.00003
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00002 -0.00304 -0.00455 -0.00080 0.00004
53 5PZ -0.00002 0.00231 0.00313 0.00026 -0.00007
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00003 -0.00616 -0.01064 -0.00268 0.00004
56 6PZ -0.00005 0.00456 0.00696 0.00105 -0.00014
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00001 0.00120 0.00137 -0.00008 -0.00006
59 7PZ 0.00000 -0.00106 -0.00175 -0.00046 -0.00001
60 8D 0 0.00000 0.00014 0.00014 -0.00005 -0.00001
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00001 -0.00122 -0.00188 -0.00032 0.00003
63 8D+2 0.00001 -0.00082 -0.00135 -0.00030 0.00001
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00017 0.00020 -0.00003 -0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.00014 -0.00019 0.00001 0.00002
68 9D+2 0.00000 -0.00002 -0.00016 -0.00012 -0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00025 -0.00439 -0.00915 -0.00084 0.00070
71 2S 0.00040 -0.00915 -0.01190 0.00236 0.00129
72 3S 0.00007 -0.00084 0.00236 0.00307 0.00031
73 4S -0.00001 0.00070 0.00129 0.00031 -0.00002
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00002 0.00046 0.00044 0.00013 0.00005
76 5PZ 0.00002 -0.00122 -0.00249 -0.00066 0.00005
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00003 0.00080 0.00213 0.00129 0.00014
79 6PZ 0.00005 -0.00330 -0.00554 -0.00100 0.00013
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.00001 0.00111 0.00230 0.00068 -0.00002
82 7PZ 0.00000 -0.00111 -0.00184 -0.00048 -0.00001
83 8D 0 0.00000 -0.00046 -0.00082 -0.00021 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00001 -0.00051 -0.00087 -0.00013 0.00003
86 8D+2 -0.00001 0.00004 0.00002 -0.00008 -0.00002
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 -0.00047 -0.00083 -0.00020 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.00061 -0.00100 -0.00021 0.00001
91 9D+2 0.00000 -0.00029 -0.00058 -0.00019 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00011
52 5PY 0.00000 0.00029
53 5PZ 0.00000 -0.00018 0.00022
54 6PX 0.00032 0.00000 0.00000 0.00089
55 6PY 0.00000 0.00057 -0.00026 0.00000 0.00149
56 6PZ 0.00000 -0.00034 0.00040 0.00000 -0.00064
57 7PX 0.00019 0.00000 0.00000 0.00055 0.00000
58 7PY 0.00000 -0.00008 0.00015 0.00000 -0.00005
59 7PZ 0.00000 0.00012 -0.00002 0.00000 0.00030
60 8D 0 0.00000 0.00000 0.00003 0.00000 0.00002
61 8D+1 0.00003 0.00000 0.00000 0.00009 0.00000
62 8D-1 0.00000 0.00010 -0.00009 0.00000 0.00020
63 8D+2 0.00000 0.00007 -0.00004 0.00000 0.00017
64 8D-2 -0.00004 0.00000 0.00000 -0.00011 0.00000
65 9D 0 0.00000 0.00000 0.00003 0.00000 0.00001
66 9D+1 0.00005 0.00000 0.00000 0.00013 0.00000
67 9D-1 0.00000 0.00000 -0.00003 0.00000 -0.00002
68 9D+2 0.00000 0.00001 0.00002 0.00000 0.00005
69 9D-2 -0.00006 0.00000 0.00000 -0.00018 0.00000
70 3 H 1S 0.00000 -0.00046 -0.00122 0.00000 -0.00080
71 2S 0.00000 -0.00044 -0.00249 0.00000 -0.00213
72 3S 0.00000 -0.00013 -0.00066 0.00000 -0.00129
73 4S 0.00000 -0.00005 0.00005 0.00000 -0.00014
74 5PX 0.00011 0.00000 0.00000 0.00032 0.00000
75 5PY 0.00000 -0.00012 -0.00005 0.00000 -0.00022
76 5PZ 0.00000 0.00005 -0.00010 0.00000 0.00023
77 6PX 0.00032 0.00000 0.00000 0.00089 0.00000
78 6PY 0.00000 -0.00022 -0.00023 0.00000 -0.00075
79 6PZ 0.00000 0.00019 -0.00032 0.00000 0.00044
80 7PX 0.00019 0.00000 0.00000 0.00055 0.00000
81 7PY 0.00000 -0.00007 0.00006 0.00000 -0.00027
82 7PZ 0.00000 0.00013 -0.00002 0.00000 0.00031
83 8D 0 0.00000 0.00004 -0.00002 0.00000 0.00010
84 8D+1 0.00003 0.00000 0.00000 0.00009 0.00000
85 8D-1 0.00000 0.00002 -0.00007 0.00000 0.00004
86 8D+2 0.00000 0.00002 0.00003 0.00000 0.00006
87 8D-2 0.00004 0.00000 0.00000 0.00011 0.00000
88 9D 0 0.00000 0.00004 -0.00003 0.00000 0.00010
89 9D+1 0.00005 0.00000 0.00000 0.00013 0.00000
90 9D-1 0.00000 0.00005 -0.00004 0.00000 0.00012
91 9D+2 0.00000 0.00003 -0.00001 0.00000 0.00009
92 9D-2 0.00006 0.00000 0.00000 0.00018 0.00000
56 57 58 59 60
56 6PZ 0.00083
57 7PX 0.00000 0.00034
58 7PY 0.00025 0.00000 0.00012
59 7PZ -0.00003 0.00000 0.00002 0.00009
60 8D 0 0.00006 0.00000 0.00003 0.00002 0.00001
61 8D+1 0.00000 0.00005 0.00000 0.00000 0.00000
62 8D-1 -0.00019 0.00000 -0.00005 0.00002 -0.00001
63 8D+2 -0.00010 0.00000 -0.00002 0.00003 0.00000
64 8D-2 0.00000 -0.00007 0.00000 0.00000 0.00000
65 9D 0 0.00006 0.00000 0.00003 0.00002 0.00001
66 9D+1 0.00000 0.00008 0.00000 0.00000 0.00000
67 9D-1 -0.00007 0.00000 -0.00003 -0.00002 -0.00001
68 9D+2 0.00003 0.00000 0.00002 0.00002 0.00001
69 9D-2 0.00000 -0.00011 0.00000 0.00000 0.00000
70 3 H 1S -0.00330 0.00000 -0.00111 -0.00111 -0.00046
71 2S -0.00554 0.00000 -0.00230 -0.00184 -0.00082
72 3S -0.00100 0.00000 -0.00068 -0.00048 -0.00021
73 4S 0.00013 0.00000 0.00002 -0.00001 0.00001
74 5PX 0.00000 0.00019 0.00000 0.00000 0.00000
75 5PY -0.00019 0.00000 -0.00007 -0.00013 -0.00004
76 5PZ -0.00032 0.00000 -0.00006 -0.00002 -0.00002
77 6PX 0.00000 0.00055 0.00000 0.00000 0.00000
78 6PY -0.00044 0.00000 -0.00027 -0.00031 -0.00010
79 6PZ -0.00076 0.00000 -0.00021 -0.00004 -0.00006
80 7PX 0.00000 0.00034 0.00000 0.00000 0.00000
81 7PY 0.00021 0.00000 0.00002 -0.00002 0.00001
82 7PZ -0.00004 0.00000 0.00002 0.00009 0.00002
83 8D 0 -0.00006 0.00000 -0.00001 0.00002 0.00000
84 8D+1 0.00000 0.00005 0.00000 0.00000 0.00000
85 8D-1 -0.00016 0.00000 -0.00005 -0.00003 -0.00002
86 8D+2 0.00007 0.00000 0.00003 0.00003 0.00001
87 8D-2 0.00000 0.00007 0.00000 0.00000 0.00000
88 9D 0 -0.00007 0.00000 -0.00001 0.00001 0.00000
89 9D+1 0.00000 0.00008 0.00000 0.00000 0.00000
90 9D-1 -0.00008 0.00000 -0.00002 0.00002 0.00000
91 9D+2 -0.00003 0.00000 0.00001 0.00002 0.00000
92 9D-2 0.00000 0.00011 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00001
62 8D-1 0.00000 0.00005
63 8D+2 0.00000 0.00003 0.00002
64 8D-2 -0.00001 0.00000 0.00000 0.00001
65 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
66 9D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
67 9D-1 0.00000 0.00001 0.00000 0.00000 -0.00001
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
69 9D-2 -0.00002 0.00000 0.00000 0.00002 0.00000
70 3 H 1S 0.00000 0.00051 0.00004 0.00000 -0.00047
71 2S 0.00000 0.00087 0.00002 0.00000 -0.00083
72 3S 0.00000 0.00013 -0.00008 0.00000 -0.00020
73 4S 0.00000 -0.00003 -0.00002 0.00000 0.00001
74 5PX 0.00003 0.00000 0.00000 -0.00004 0.00000
75 5PY 0.00000 0.00002 -0.00002 0.00000 -0.00004
76 5PZ 0.00000 0.00007 0.00003 0.00000 -0.00003
77 6PX 0.00009 0.00000 0.00000 -0.00011 0.00000
78 6PY 0.00000 0.00004 -0.00006 0.00000 -0.00010
79 6PZ 0.00000 0.00016 0.00007 0.00000 -0.00007
80 7PX 0.00005 0.00000 0.00000 -0.00007 0.00000
81 7PY 0.00000 -0.00005 -0.00003 0.00000 0.00001
82 7PZ 0.00000 0.00003 0.00003 0.00000 0.00001
83 8D 0 0.00000 0.00002 0.00001 0.00000 0.00000
84 8D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
85 8D-1 0.00000 0.00003 0.00001 0.00000 -0.00002
86 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
87 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
88 9D 0 0.00000 0.00002 0.00001 0.00000 0.00000
89 9D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
90 9D-1 0.00000 0.00002 0.00002 0.00000 0.00000
91 9D+2 0.00000 0.00001 0.00001 0.00000 0.00000
92 9D-2 0.00002 0.00000 0.00000 -0.00002 0.00000
66 67 68 69 70
66 9D+1 0.00002
67 9D-1 0.00000 0.00001
68 9D+2 0.00000 -0.00001 0.00001
69 9D-2 -0.00003 0.00000 0.00000 0.00004
70 3 H 1S 0.00000 0.00061 -0.00029 0.00000 0.03458
71 2S 0.00000 0.00100 -0.00058 0.00000 0.05279
72 3S 0.00000 0.00021 -0.00019 0.00000 0.00933
73 4S 0.00000 -0.00001 0.00000 0.00000 -0.00063
74 5PX 0.00005 0.00000 0.00000 -0.00006 0.00000
75 5PY 0.00000 0.00005 -0.00003 0.00000 0.00304
76 5PZ 0.00000 0.00004 -0.00001 0.00000 0.00231
77 6PX 0.00013 0.00000 0.00000 -0.00018 0.00000
78 6PY 0.00000 0.00012 -0.00009 0.00000 0.00616
79 6PZ 0.00000 0.00008 -0.00003 0.00000 0.00456
80 7PX 0.00008 0.00000 0.00000 -0.00011 0.00000
81 7PY 0.00000 -0.00002 -0.00001 0.00000 -0.00120
82 7PZ 0.00000 -0.00002 0.00002 0.00000 -0.00106
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00014
84 8D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
85 8D-1 0.00000 0.00002 -0.00001 0.00000 0.00122
86 8D+2 0.00000 -0.00002 0.00001 0.00000 -0.00082
87 8D-2 0.00002 0.00000 0.00000 -0.00002 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00017
89 9D+1 0.00002 0.00000 0.00000 -0.00003 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00014
91 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00002
92 9D-2 0.00003 0.00000 0.00000 -0.00004 0.00000
71 72 73 74 75
71 2S 0.08653
72 3S 0.01852 0.00572
73 4S -0.00083 -0.00003 0.00003
74 5PX 0.00000 0.00000 0.00000 0.00011
75 5PY 0.00455 0.00080 -0.00004 0.00000 0.00029
76 5PZ 0.00313 0.00026 -0.00007 0.00000 0.00018
77 6PX 0.00000 0.00000 0.00000 0.00032 0.00000
78 6PY 0.01064 0.00268 -0.00004 0.00000 0.00057
79 6PZ 0.00696 0.00105 -0.00014 0.00000 0.00034
80 7PX 0.00000 0.00000 0.00000 0.00019 0.00000
81 7PY -0.00137 0.00008 0.00006 0.00000 -0.00008
82 7PZ -0.00175 -0.00046 -0.00001 0.00000 -0.00012
83 8D 0 0.00014 -0.00005 -0.00001 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000
85 8D-1 0.00188 0.00032 -0.00003 0.00000 0.00010
86 8D+2 -0.00135 -0.00030 0.00001 0.00000 -0.00007
87 8D-2 0.00000 0.00000 0.00000 0.00004 0.00000
88 9D 0 0.00020 -0.00003 -0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00005 0.00000
90 9D-1 0.00019 -0.00001 -0.00002 0.00000 0.00000
91 9D+2 -0.00016 -0.00012 -0.00001 0.00000 -0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00006 0.00000
76 77 78 79 80
76 5PZ 0.00022
77 6PX 0.00000 0.00089
78 6PY 0.00026 0.00000 0.00149
79 6PZ 0.00040 0.00000 0.00064 0.00083
80 7PX 0.00000 0.00055 0.00000 0.00000 0.00034
81 7PY -0.00015 0.00000 -0.00005 -0.00025 0.00000
82 7PZ -0.00002 0.00000 -0.00030 -0.00003 0.00000
83 8D 0 0.00003 0.00000 -0.00002 0.00006 0.00000
84 8D+1 0.00000 0.00009 0.00000 0.00000 0.00005
85 8D-1 0.00009 0.00000 0.00020 0.00019 0.00000
86 8D+2 -0.00004 0.00000 -0.00017 -0.00010 0.00000
87 8D-2 0.00000 0.00011 0.00000 0.00000 0.00007
88 9D 0 0.00003 0.00000 -0.00001 0.00006 0.00000
89 9D+1 0.00000 0.00013 0.00000 0.00000 0.00008
90 9D-1 0.00003 0.00000 -0.00002 0.00007 0.00000
91 9D+2 0.00002 0.00000 -0.00005 0.00003 0.00000
92 9D-2 0.00000 0.00018 0.00000 0.00000 0.00011
81 82 83 84 85
81 7PY 0.00012
82 7PZ -0.00002 0.00009
83 8D 0 -0.00003 0.00002 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00001
85 8D-1 -0.00005 -0.00002 0.00001 0.00000 0.00005
86 8D+2 0.00002 0.00003 0.00000 0.00000 -0.00003
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 -0.00003 0.00002 0.00001 0.00000 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
90 9D-1 -0.00003 0.00002 0.00001 0.00000 0.00001
91 9D+2 -0.00002 0.00002 0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000
86 87 88 89 90
86 8D+2 0.00002
87 8D-2 0.00000 0.00001
88 9D 0 0.00000 0.00000 0.00001
89 9D+1 0.00000 0.00002 0.00000 0.00002
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
91 9D+2 0.00000 0.00000 0.00001 0.00000 0.00001
92 9D-2 0.00000 0.00002 0.00000 0.00003 0.00000
91 92
91 9D+2 0.00001
92 9D-2 0.00000 0.00004
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 0.99874
2 2S -0.11843 0.26889
3 3S 0.01243 0.07361 0.02229
4 4S -0.07982 0.20146 0.05639 0.19461
5 5S -0.01213 0.03157 0.00899 0.03750 0.00810
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 -0.01314 0.03330 0.01040 0.08929 0.02433
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 -0.01055 0.03653 0.01176 0.10695 0.02954
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.01061 0.02908 0.00888 0.06492 0.01710
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00046 0.00098 0.00032 0.00355 0.00101
18 10D 0 0.00020 -0.00057 -0.00018 -0.00165 -0.00046
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00042 -0.00111 -0.00029 0.00013 0.00018
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00022 -0.00105 -0.00036 -0.00421 -0.00121
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00212 -0.00386 -0.00102 -0.00206 -0.00019
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00020 -0.00035 -0.00011 -0.00113 -0.00032
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.00014 -0.00011 -0.00008 -0.00210 -0.00065
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00020 0.00056 0.00016 0.00048 0.00009
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.00035 0.00081 0.00021 -0.00012 -0.00014
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00008 0.00003 0.00001 0.00038 0.00012
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 -0.00028 0.00031 0.00008 0.00028 0.00005
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.01167 0.02780 0.00720 -0.00225 -0.00406
48 2S -0.00240 0.00473 0.00052 -0.03674 -0.01223
49 3S 0.00695 -0.01857 -0.00536 -0.02557 -0.00588
50 4S 0.00042 -0.00100 -0.00028 -0.00101 -0.00020
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00134 -0.00345 -0.00090 0.00005 0.00043
53 5PZ -0.00149 0.00389 0.00107 0.00264 0.00037
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00118 0.00190 0.00064 0.00837 0.00243
56 6PZ -0.00042 0.00241 0.00068 0.00109 0.00006
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00143 0.00330 0.00091 0.00304 0.00057
59 7PZ 0.00040 -0.00063 -0.00013 0.00145 0.00054
60 8D 0 -0.00019 0.00040 0.00012 0.00068 0.00017
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00041 -0.00068 -0.00017 0.00003 0.00009
63 8D+2 0.00009 -0.00006 0.00000 0.00068 0.00022
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 -0.00006 0.00030 0.00009 0.00057 0.00015
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00043 0.00007 -0.00001 -0.00039 -0.00013
68 9D+2 -0.00047 0.00062 0.00017 0.00088 0.00020
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.01167 0.02780 0.00720 -0.00225 -0.00406
71 2S -0.00240 0.00473 0.00052 -0.03674 -0.01223
72 3S 0.00695 -0.01857 -0.00536 -0.02557 -0.00588
73 4S 0.00042 -0.00100 -0.00028 -0.00101 -0.00020
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00134 0.00345 0.00090 -0.00005 -0.00043
76 5PZ -0.00149 0.00389 0.00107 0.00264 0.00037
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00118 -0.00190 -0.00064 -0.00837 -0.00243
79 6PZ -0.00042 0.00241 0.00068 0.00109 0.00006
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00143 -0.00330 -0.00091 -0.00304 -0.00057
82 7PZ 0.00040 -0.00063 -0.00013 0.00145 0.00054
83 8D 0 -0.00019 0.00040 0.00012 0.00068 0.00017
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00041 0.00068 0.00017 -0.00003 -0.00009
86 8D+2 0.00009 -0.00006 0.00000 0.00068 0.00022
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 -0.00006 0.00030 0.00009 0.00057 0.00015
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00043 -0.00007 0.00001 0.00039 0.00013
91 9D+2 -0.00047 0.00062 0.00017 0.00088 0.00020
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.12544
7 6PY 0.00000 0.08076
8 6PZ 0.00000 0.00000 0.09906
9 7PX 0.15947 0.00000 0.00000 0.20273
10 7PY 0.00000 0.09654 0.00000 0.00000 0.11540
11 7PZ 0.00000 0.00000 0.12189 0.00000 0.00000
12 8PX 0.11545 0.00000 0.00000 0.14677 0.00000
13 8PY 0.00000 0.04516 0.00000 0.00000 0.05399
14 8PZ 0.00000 0.00000 0.06723 0.00000 0.00000
15 9PX 0.01181 0.00000 0.00000 0.01501 0.00000
16 9PY 0.00000 0.00240 0.00000 0.00000 0.00287
17 9PZ 0.00000 0.00000 0.00429 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.00188 0.00000 0.00000
19 10D+1 -0.00205 0.00000 0.00000 -0.00260 0.00000
20 10D-1 0.00000 -0.00362 0.00000 0.00000 -0.00433
21 10D+2 0.00000 0.00000 0.00128 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.00518 0.00000 0.00000
24 11D+1 -0.00506 0.00000 0.00000 -0.00644 0.00000
25 11D-1 0.00000 -0.00664 0.00000 0.00000 -0.00793
26 11D+2 0.00000 0.00000 0.00074 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.00133 0.00000 0.00000
29 12D+1 -0.00193 0.00000 0.00000 -0.00245 0.00000
30 12D-1 0.00000 -0.00019 0.00000 0.00000 -0.00023
31 12D+2 0.00000 0.00000 -0.00299 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00016 0.00000 0.00000
34 13F+1 0.00049 0.00000 0.00000 0.00062 0.00000
35 13F-1 0.00000 -0.00003 0.00000 0.00000 -0.00003
36 13F+2 0.00000 0.00000 -0.00098 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 -0.00125 0.00000 0.00000 -0.00158 0.00000
39 13F-3 0.00000 -0.00078 0.00000 0.00000 -0.00093
40 14F 0 0.00000 0.00000 0.00053 0.00000 0.00000
41 14F+1 0.00031 0.00000 0.00000 0.00039 0.00000
42 14F-1 0.00000 0.00068 0.00000 0.00000 0.00081
43 14F+2 0.00000 0.00000 0.00011 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 -0.00046 0.00000 0.00000 -0.00059 0.00000
46 14F-3 0.00000 -0.00051 0.00000 0.00000 -0.00061
47 2 H 1S 0.00000 0.03967 -0.03061 0.00000 0.04742
48 2S 0.00000 0.06304 -0.05887 0.00000 0.07536
49 3S 0.00000 0.01035 -0.01949 0.00000 0.01237
50 4S 0.00000 -0.00135 -0.00052 0.00000 -0.00162
51 5PX 0.00375 0.00000 0.00000 0.00477 0.00000
52 5PY 0.00000 -0.00263 0.00346 0.00000 -0.00314
53 5PZ 0.00000 0.00360 0.00008 0.00000 0.00431
54 6PX 0.01058 0.00000 0.00000 0.01345 0.00000
55 6PY 0.00000 -0.00545 0.01048 0.00000 -0.00652
56 6PZ 0.00000 0.00801 -0.00076 0.00000 0.00957
57 7PX 0.00651 0.00000 0.00000 0.00828 0.00000
58 7PY 0.00000 0.00235 0.00124 0.00000 0.00281
59 7PZ 0.00000 0.00006 0.00277 0.00000 0.00007
60 8D 0 0.00000 0.00062 0.00061 0.00000 0.00074
61 8D+1 0.00103 0.00000 0.00000 0.00131 0.00000
62 8D-1 0.00000 -0.00176 0.00070 0.00000 -0.00211
63 8D+2 0.00000 -0.00088 0.00106 0.00000 -0.00105
64 8D-2 -0.00134 0.00000 0.00000 -0.00170 0.00000
65 9D 0 0.00000 0.00065 0.00055 0.00000 0.00078
66 9D+1 0.00152 0.00000 0.00000 0.00193 0.00000
67 9D-1 0.00000 -0.00077 -0.00064 0.00000 -0.00091
68 9D+2 0.00000 0.00027 0.00069 0.00000 0.00032
69 9D-2 -0.00214 0.00000 0.00000 -0.00272 0.00000
70 3 H 1S 0.00000 -0.03967 -0.03061 0.00000 -0.04742
71 2S 0.00000 -0.06304 -0.05887 0.00000 -0.07536
72 3S 0.00000 -0.01035 -0.01949 0.00000 -0.01237
73 4S 0.00000 0.00135 -0.00052 0.00000 0.00162
74 5PX 0.00375 0.00000 0.00000 0.00477 0.00000
75 5PY 0.00000 -0.00263 -0.00346 0.00000 -0.00314
76 5PZ 0.00000 -0.00360 0.00008 0.00000 -0.00431
77 6PX 0.01058 0.00000 0.00000 0.01345 0.00000
78 6PY 0.00000 -0.00545 -0.01048 0.00000 -0.00652
79 6PZ 0.00000 -0.00801 -0.00076 0.00000 -0.00957
80 7PX 0.00651 0.00000 0.00000 0.00828 0.00000
81 7PY 0.00000 0.00235 -0.00124 0.00000 0.00281
82 7PZ 0.00000 -0.00006 0.00277 0.00000 -0.00007
83 8D 0 0.00000 -0.00062 0.00061 0.00000 -0.00074
84 8D+1 0.00103 0.00000 0.00000 0.00131 0.00000
85 8D-1 0.00000 -0.00176 -0.00070 0.00000 -0.00211
86 8D+2 0.00000 0.00088 0.00106 0.00000 0.00105
87 8D-2 0.00134 0.00000 0.00000 0.00170 0.00000
88 9D 0 0.00000 -0.00065 0.00055 0.00000 -0.00078
89 9D+1 0.00152 0.00000 0.00000 0.00193 0.00000
90 9D-1 0.00000 -0.00077 0.00064 0.00000 -0.00091
91 9D+2 0.00000 -0.00027 0.00069 0.00000 -0.00032
92 9D-2 0.00214 0.00000 0.00000 0.00272 0.00000
11 12 13 14 15
11 7PZ 0.15009
12 8PX 0.00000 0.10626
13 8PY 0.00000 0.00000 0.02526
14 8PZ 0.08262 0.00000 0.00000 0.04579
15 9PX 0.00000 0.01087 0.00000 0.00000 0.00111
16 9PY 0.00000 0.00000 0.00134 0.00000 0.00000
17 9PZ 0.00528 0.00000 0.00000 0.00290 0.00000
18 10D 0 -0.00232 0.00000 0.00000 -0.00128 0.00000
19 10D+1 0.00000 -0.00188 0.00000 0.00000 -0.00019
20 10D-1 0.00000 0.00000 -0.00202 0.00000 0.00000
21 10D+2 0.00161 0.00000 0.00000 0.00083 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00639 0.00000 0.00000 -0.00350 0.00000
24 11D+1 0.00000 -0.00466 0.00000 0.00000 -0.00048
25 11D-1 0.00000 0.00000 -0.00371 0.00000 0.00000
26 11D+2 0.00099 0.00000 0.00000 0.00040 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00163 0.00000 0.00000 -0.00090 0.00000
29 12D+1 0.00000 -0.00177 0.00000 0.00000 -0.00018
30 12D-1 0.00000 0.00000 -0.00011 0.00000 0.00000
31 12D+2 -0.00369 0.00000 0.00000 -0.00201 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00019 0.00000 0.00000 0.00012 0.00000
34 13F+1 0.00000 0.00045 0.00000 0.00000 0.00005
35 13F-1 0.00000 0.00000 -0.00002 0.00000 0.00000
36 13F+2 -0.00122 0.00000 0.00000 -0.00063 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 -0.00115 0.00000 0.00000 -0.00012
39 13F-3 0.00000 0.00000 -0.00044 0.00000 0.00000
40 14F 0 0.00066 0.00000 0.00000 0.00036 0.00000
41 14F+1 0.00000 0.00028 0.00000 0.00000 0.00003
42 14F-1 0.00000 0.00000 0.00038 0.00000 0.00000
43 14F+2 0.00013 0.00000 0.00000 0.00008 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 -0.00043 0.00000 0.00000 -0.00004
46 14F-3 0.00000 0.00000 -0.00028 0.00000 0.00000
47 2 H 1S -0.03832 0.00000 0.02218 -0.01982 0.00000
48 2S -0.07286 0.00000 0.03526 -0.03933 0.00000
49 3S -0.02378 0.00000 0.00579 -0.01353 0.00000
50 4S -0.00062 0.00000 -0.00076 -0.00037 0.00000
51 5PX 0.00000 0.00345 0.00000 0.00000 0.00035
52 5PY 0.00434 0.00000 -0.00147 0.00223 0.00000
53 5PZ 0.00004 0.00000 0.00201 0.00015 0.00000
54 6PX 0.00000 0.00973 0.00000 0.00000 0.00100
55 6PY 0.01292 0.00000 -0.00305 0.00707 0.00000
56 6PZ -0.00098 0.00000 0.00448 -0.00045 0.00000
57 7PX 0.00000 0.00599 0.00000 0.00000 0.00061
58 7PY 0.00148 0.00000 0.00131 0.00092 0.00000
59 7PZ 0.00343 0.00000 0.00003 0.00184 0.00000
60 8D 0 0.00075 0.00000 0.00034 0.00042 0.00000
61 8D+1 0.00000 0.00095 0.00000 0.00000 0.00010
62 8D-1 0.00088 0.00000 -0.00099 0.00045 0.00000
63 8D+2 0.00131 0.00000 -0.00049 0.00071 0.00000
64 8D-2 0.00000 -0.00123 0.00000 0.00000 -0.00013
65 9D 0 0.00067 0.00000 0.00037 0.00038 0.00000
66 9D+1 0.00000 0.00140 0.00000 0.00000 0.00014
67 9D-1 -0.00079 0.00000 -0.00043 -0.00043 0.00000
68 9D+2 0.00084 0.00000 0.00015 0.00048 0.00000
69 9D-2 0.00000 -0.00197 0.00000 0.00000 -0.00020
70 3 H 1S -0.03832 0.00000 -0.02218 -0.01982 0.00000
71 2S -0.07286 0.00000 -0.03526 -0.03933 0.00000
72 3S -0.02378 0.00000 -0.00579 -0.01353 0.00000
73 4S -0.00062 0.00000 0.00076 -0.00037 0.00000
74 5PX 0.00000 0.00345 0.00000 0.00000 0.00035
75 5PY -0.00434 0.00000 -0.00147 -0.00223 0.00000
76 5PZ 0.00004 0.00000 -0.00201 0.00015 0.00000
77 6PX 0.00000 0.00973 0.00000 0.00000 0.00100
78 6PY -0.01292 0.00000 -0.00305 -0.00707 0.00000
79 6PZ -0.00098 0.00000 -0.00448 -0.00045 0.00000
80 7PX 0.00000 0.00599 0.00000 0.00000 0.00061
81 7PY -0.00148 0.00000 0.00131 -0.00092 0.00000
82 7PZ 0.00343 0.00000 -0.00003 0.00184 0.00000
83 8D 0 0.00075 0.00000 -0.00034 0.00042 0.00000
84 8D+1 0.00000 0.00095 0.00000 0.00000 0.00010
85 8D-1 -0.00088 0.00000 -0.00099 -0.00045 0.00000
86 8D+2 0.00131 0.00000 0.00049 0.00071 0.00000
87 8D-2 0.00000 0.00123 0.00000 0.00000 0.00013
88 9D 0 0.00067 0.00000 -0.00037 0.00038 0.00000
89 9D+1 0.00000 0.00140 0.00000 0.00000 0.00014
90 9D-1 0.00079 0.00000 -0.00043 0.00043 0.00000
91 9D+2 0.00084 0.00000 -0.00015 0.00048 0.00000
92 9D-2 0.00000 0.00197 0.00000 0.00000 0.00020
16 17 18 19 20
16 9PY 0.00007
17 9PZ 0.00000 0.00019
18 10D 0 0.00000 -0.00008 0.00004
19 10D+1 0.00000 0.00000 0.00000 0.00003
20 10D-1 -0.00011 0.00000 0.00000 0.00000 0.00016
21 10D+2 0.00000 0.00006 -0.00002 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.00023 0.00010 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00008 0.00000
25 11D-1 -0.00020 0.00000 0.00000 0.00000 0.00030
26 11D+2 0.00000 0.00004 -0.00002 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.00006 0.00003 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00003 0.00000
30 12D-1 -0.00001 0.00000 0.00000 0.00000 0.00001
31 12D+2 0.00000 -0.00013 0.00006 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00001 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 -0.00004 0.00002 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 0.00002 0.00000
39 13F-3 -0.00002 0.00000 0.00000 0.00000 0.00003
40 14F 0 0.00000 0.00002 -0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00002 0.00000 0.00000 0.00000 -0.00003
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00001 0.00000
46 14F-3 -0.00002 0.00000 0.00000 0.00000 0.00002
47 2 H 1S 0.00118 -0.00139 0.00059 0.00000 -0.00178
48 2S 0.00187 -0.00259 0.00113 0.00000 -0.00282
49 3S 0.00031 -0.00082 0.00037 0.00000 -0.00046
50 4S -0.00004 -0.00002 0.00001 0.00000 0.00006
51 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
52 5PY -0.00008 0.00016 -0.00007 0.00000 0.00012
53 5PZ 0.00011 0.00000 0.00000 0.00000 -0.00016
54 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000
55 6PY -0.00016 0.00046 -0.00020 0.00000 0.00024
56 6PZ 0.00024 -0.00004 0.00002 0.00000 -0.00036
57 7PX 0.00000 0.00000 0.00000 -0.00011 0.00000
58 7PY 0.00007 0.00005 -0.00002 0.00000 -0.00011
59 7PZ 0.00000 0.00012 -0.00005 0.00000 0.00000
60 8D 0 0.00002 0.00003 -0.00001 0.00000 -0.00003
61 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
62 8D-1 -0.00005 0.00003 -0.00001 0.00000 0.00008
63 8D+2 -0.00003 0.00005 -0.00002 0.00000 0.00004
64 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
65 9D 0 0.00002 0.00002 -0.00001 0.00000 -0.00003
66 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
67 9D-1 -0.00002 -0.00003 0.00001 0.00000 0.00003
68 9D+2 0.00001 0.00003 -0.00001 0.00000 -0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000
70 3 H 1S -0.00118 -0.00139 0.00059 0.00000 0.00178
71 2S -0.00187 -0.00259 0.00113 0.00000 0.00282
72 3S -0.00031 -0.00082 0.00037 0.00000 0.00046
73 4S 0.00004 -0.00002 0.00001 0.00000 -0.00006
74 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
75 5PY -0.00008 -0.00016 0.00007 0.00000 0.00012
76 5PZ -0.00011 0.00000 0.00000 0.00000 0.00016
77 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000
78 6PY -0.00016 -0.00046 0.00020 0.00000 0.00024
79 6PZ -0.00024 -0.00004 0.00002 0.00000 0.00036
80 7PX 0.00000 0.00000 0.00000 -0.00011 0.00000
81 7PY 0.00007 -0.00005 0.00002 0.00000 -0.00011
82 7PZ 0.00000 0.00012 -0.00005 0.00000 0.00000
83 8D 0 -0.00002 0.00003 -0.00001 0.00000 0.00003
84 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
85 8D-1 -0.00005 -0.00003 0.00001 0.00000 0.00008
86 8D+2 0.00003 0.00005 -0.00002 0.00000 -0.00004
87 8D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
88 9D 0 -0.00002 0.00002 -0.00001 0.00000 0.00003
89 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
90 9D-1 -0.00002 0.00003 -0.00001 0.00000 0.00003
91 9D+2 -0.00001 0.00003 -0.00001 0.00000 0.00001
92 9D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
21 22 23 24 25
21 10D+2 0.00003
22 10D-2 0.00000 0.00000
23 11D 0 -0.00007 0.00000 0.00027
24 11D+1 0.00000 0.00000 0.00000 0.00020
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00055
26 11D+2 0.00003 0.00000 -0.00005 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 -0.00002 0.00000 0.00007 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00008 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00002
31 12D+2 -0.00004 0.00000 0.00016 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00002 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.00002 0.00000 0.00005 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 0.00005 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00006
40 14F 0 0.00001 0.00000 -0.00003 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00006
43 14F+2 0.00000 0.00000 -0.00001 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00002 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00004
47 2 H 1S -0.00062 0.00000 0.00170 0.00000 -0.00326
48 2S -0.00091 0.00000 0.00314 0.00000 -0.00518
49 3S -0.00018 0.00000 0.00099 0.00000 -0.00085
50 4S 0.00000 0.00000 0.00002 0.00000 0.00011
51 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
52 5PY 0.00007 0.00000 -0.00019 0.00000 0.00022
53 5PZ -0.00002 0.00000 0.00001 0.00000 -0.00030
54 6PX 0.00000 0.00000 0.00000 -0.00043 0.00000
55 6PY 0.00015 0.00000 -0.00055 0.00000 0.00045
56 6PZ -0.00003 0.00000 0.00005 0.00000 -0.00066
57 7PX 0.00000 0.00000 0.00000 -0.00026 0.00000
58 7PY 0.00000 0.00000 -0.00006 0.00000 -0.00019
59 7PZ 0.00005 0.00000 -0.00015 0.00000 0.00000
60 8D 0 0.00001 0.00000 -0.00003 0.00000 -0.00005
61 8D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
62 8D-1 0.00001 0.00000 -0.00004 0.00000 0.00014
63 8D+2 0.00002 0.00000 -0.00006 0.00000 0.00007
64 8D-2 0.00000 0.00000 0.00000 0.00005 0.00000
65 9D 0 0.00001 0.00000 -0.00003 0.00000 -0.00005
66 9D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
67 9D-1 -0.00001 0.00000 0.00003 0.00000 0.00006
68 9D+2 0.00001 0.00000 -0.00003 0.00000 -0.00002
69 9D-2 0.00000 0.00000 0.00000 0.00009 0.00000
70 3 H 1S -0.00062 0.00000 0.00170 0.00000 0.00326
71 2S -0.00091 0.00000 0.00314 0.00000 0.00518
72 3S -0.00018 0.00000 0.00099 0.00000 0.00085
73 4S 0.00000 0.00000 0.00002 0.00000 -0.00011
74 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
75 5PY -0.00007 0.00000 0.00019 0.00000 0.00022
76 5PZ -0.00002 0.00000 0.00001 0.00000 0.00030
77 6PX 0.00000 0.00000 0.00000 -0.00043 0.00000
78 6PY -0.00015 0.00000 0.00055 0.00000 0.00045
79 6PZ -0.00003 0.00000 0.00005 0.00000 0.00066
80 7PX 0.00000 0.00000 0.00000 -0.00026 0.00000
81 7PY 0.00000 0.00000 0.00006 0.00000 -0.00019
82 7PZ 0.00005 0.00000 -0.00015 0.00000 0.00000
83 8D 0 0.00001 0.00000 -0.00003 0.00000 0.00005
84 8D+1 0.00000 0.00000 0.00000 -0.00004 0.00000
85 8D-1 -0.00001 0.00000 0.00004 0.00000 0.00014
86 8D+2 0.00002 0.00000 -0.00006 0.00000 -0.00007
87 8D-2 0.00000 0.00000 0.00000 -0.00005 0.00000
88 9D 0 0.00001 0.00000 -0.00003 0.00000 0.00005
89 9D+1 0.00000 0.00000 0.00000 -0.00006 0.00000
90 9D-1 0.00001 0.00000 -0.00003 0.00000 0.00006
91 9D+2 0.00001 0.00000 -0.00003 0.00000 0.00002
92 9D-2 0.00000 0.00000 0.00000 -0.00009 0.00000
26 27 28 29 30
26 11D+2 0.00007
27 11D-2 0.00000 0.00000
28 12D 0 -0.00001 0.00000 0.00002
29 12D+1 0.00000 0.00000 0.00000 0.00003
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.00004 0.00000 0.00004 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00001 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 -0.00003 0.00000 0.00001 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 0.00002 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00001 0.00000 -0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00001 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00084 0.00000 0.00042 0.00000 -0.00009
48 2S -0.00083 0.00000 0.00080 0.00000 -0.00015
49 3S 0.00005 0.00000 0.00026 0.00000 -0.00002
50 4S 0.00001 0.00000 0.00001 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
52 5PY 0.00010 0.00000 -0.00005 0.00000 0.00001
53 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00001
54 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000
55 6PY 0.00010 0.00000 -0.00014 0.00000 0.00001
56 6PZ -0.00005 0.00000 0.00001 0.00000 -0.00002
57 7PX 0.00000 0.00000 0.00000 -0.00010 0.00000
58 7PY -0.00004 0.00000 -0.00002 0.00000 -0.00001
59 7PZ 0.00005 0.00000 -0.00004 0.00000 0.00000
60 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
62 8D-1 0.00002 0.00000 -0.00001 0.00000 0.00000
63 8D+2 0.00001 0.00000 -0.00001 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
65 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
67 9D-1 -0.00001 0.00000 0.00001 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 0.00003 0.00000
70 3 H 1S -0.00084 0.00000 0.00042 0.00000 0.00009
71 2S -0.00083 0.00000 0.00080 0.00000 0.00015
72 3S 0.00005 0.00000 0.00026 0.00000 0.00002
73 4S 0.00001 0.00000 0.00001 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
75 5PY -0.00010 0.00000 0.00005 0.00000 0.00001
76 5PZ -0.00006 0.00000 0.00000 0.00000 0.00001
77 6PX 0.00000 0.00000 0.00000 -0.00016 0.00000
78 6PY -0.00010 0.00000 0.00014 0.00000 0.00001
79 6PZ -0.00005 0.00000 0.00001 0.00000 0.00002
80 7PX 0.00000 0.00000 0.00000 -0.00010 0.00000
81 7PY 0.00004 0.00000 0.00002 0.00000 -0.00001
82 7PZ 0.00005 0.00000 -0.00004 0.00000 0.00000
83 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
85 8D-1 -0.00002 0.00000 0.00001 0.00000 0.00000
86 8D+2 0.00001 0.00000 -0.00001 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 -0.00002 0.00000
88 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
90 9D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
91 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
31 32 33 34 35
31 12D+2 0.00009
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00003 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -0.00002 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00106 0.00000 0.00002 0.00000 -0.00001
48 2S 0.00186 0.00000 -0.00005 0.00000 -0.00002
49 3S 0.00055 0.00000 -0.00006 0.00000 0.00000
50 4S 0.00001 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
52 5PY -0.00012 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00001 0.00000 0.00001 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00004 0.00000
55 6PY -0.00032 0.00000 0.00001 0.00000 0.00000
56 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
58 7PY -0.00003 0.00000 0.00001 0.00000 0.00000
59 7PZ -0.00009 0.00000 0.00000 0.00000 0.00000
60 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
63 8D+2 -0.00003 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
65 9D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00000
68 9D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
70 3 H 1S 0.00106 0.00000 0.00002 0.00000 0.00001
71 2S 0.00186 0.00000 -0.00005 0.00000 0.00002
72 3S 0.00055 0.00000 -0.00006 0.00000 0.00000
73 4S 0.00001 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
75 5PY 0.00012 0.00000 0.00000 0.00000 0.00000
76 5PZ 0.00001 0.00000 0.00001 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00004 0.00000
78 6PY 0.00032 0.00000 -0.00001 0.00000 0.00000
79 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
81 7PY 0.00003 0.00000 -0.00001 0.00000 0.00000
82 7PZ -0.00009 0.00000 0.00000 0.00000 0.00000
83 8D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
86 8D+2 -0.00003 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
90 9D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
91 9D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
36 37 38 39 40
36 13F+2 0.00001
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00001
39 13F-3 0.00000 0.00000 0.00000 0.00001
40 14F 0 -0.00001 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 -0.00001 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00047 0.00000 0.00000 -0.00038 -0.00019
48 2S 0.00069 0.00000 0.00000 -0.00061 -0.00033
49 3S 0.00014 0.00000 0.00000 -0.00010 -0.00010
50 4S 0.00000 0.00000 0.00000 0.00001 0.00000
51 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
52 5PY -0.00005 0.00000 0.00000 0.00003 0.00002
53 5PZ 0.00002 0.00000 0.00000 -0.00003 0.00000
54 6PX 0.00000 0.00000 -0.00010 0.00000 0.00000
55 6PY -0.00011 0.00000 0.00000 0.00005 0.00006
56 6PZ 0.00002 0.00000 0.00000 -0.00008 -0.00001
57 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000
59 7PZ -0.00003 0.00000 0.00000 0.00000 0.00002
60 8D 0 -0.00001 0.00000 0.00000 -0.00001 0.00000
61 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
62 8D-1 -0.00001 0.00000 0.00000 0.00002 0.00000
63 8D+2 -0.00001 0.00000 0.00000 0.00001 0.00001
64 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
66 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
67 9D-1 0.00001 0.00000 0.00000 0.00001 0.00000
68 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00002 0.00000 0.00000
70 3 H 1S 0.00047 0.00000 0.00000 0.00038 -0.00019
71 2S 0.00069 0.00000 0.00000 0.00061 -0.00033
72 3S 0.00014 0.00000 0.00000 0.00010 -0.00010
73 4S 0.00000 0.00000 0.00000 -0.00001 0.00000
74 5PX 0.00000 0.00000 -0.00004 0.00000 0.00000
75 5PY 0.00005 0.00000 0.00000 0.00003 -0.00002
76 5PZ 0.00002 0.00000 0.00000 0.00003 0.00000
77 6PX 0.00000 0.00000 -0.00010 0.00000 0.00000
78 6PY 0.00011 0.00000 0.00000 0.00005 -0.00006
79 6PZ 0.00002 0.00000 0.00000 0.00008 -0.00001
80 7PX 0.00000 0.00000 -0.00006 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000
82 7PZ -0.00003 0.00000 0.00000 0.00000 0.00002
83 8D 0 -0.00001 0.00000 0.00000 0.00001 0.00000
84 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
85 8D-1 0.00001 0.00000 0.00000 0.00002 0.00000
86 8D+2 -0.00001 0.00000 0.00000 -0.00001 0.00001
87 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
89 9D+1 0.00000 0.00000 -0.00002 0.00000 0.00000
90 9D-1 -0.00001 0.00000 0.00000 0.00001 0.00000
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00001
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00033 0.00001 0.00000 0.00000
48 2S 0.00000 0.00053 -0.00004 0.00000 0.00000
49 3S 0.00000 0.00009 -0.00003 0.00000 0.00000
50 4S 0.00000 -0.00001 0.00000 0.00000 0.00000
51 5PX 0.00001 0.00000 0.00000 0.00000 -0.00001
52 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00003 0.00000 0.00000 0.00000
54 6PX 0.00003 0.00000 0.00000 0.00000 -0.00004
55 6PY 0.00000 -0.00005 0.00001 0.00000 0.00000
56 6PZ 0.00000 0.00007 0.00000 0.00000 0.00000
57 7PX 0.00002 0.00000 0.00000 0.00000 -0.00002
58 7PY 0.00000 0.00002 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
63 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
67 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 -0.00001 0.00000 0.00000 0.00000 0.00001
70 3 H 1S 0.00000 -0.00033 0.00001 0.00000 0.00000
71 2S 0.00000 -0.00053 -0.00004 0.00000 0.00000
72 3S 0.00000 -0.00009 -0.00003 0.00000 0.00000
73 4S 0.00000 0.00001 0.00000 0.00000 0.00000
74 5PX 0.00001 0.00000 0.00000 0.00000 -0.00001
75 5PY 0.00000 -0.00002 0.00000 0.00000 0.00000
76 5PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
77 6PX 0.00003 0.00000 0.00000 0.00000 -0.00004
78 6PY 0.00000 -0.00005 -0.00001 0.00000 0.00000
79 6PZ 0.00000 -0.00007 0.00000 0.00000 0.00000
80 7PX 0.00002 0.00000 0.00000 0.00000 -0.00002
81 7PY 0.00000 0.00002 0.00000 0.00000 0.00000
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00001 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
90 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00001 0.00000 0.00000 0.00000 -0.00001
46 47 48 49 50
46 14F-3 0.00000
47 2 H 1S -0.00025 0.03458
48 2S -0.00040 0.05279 0.08653
49 3S -0.00007 0.00933 0.01852 0.00572
50 4S 0.00001 -0.00063 -0.00083 -0.00003 0.00003
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00002 -0.00304 -0.00455 -0.00080 0.00004
53 5PZ -0.00002 0.00231 0.00313 0.00026 -0.00007
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00003 -0.00616 -0.01064 -0.00268 0.00004
56 6PZ -0.00005 0.00456 0.00696 0.00105 -0.00014
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY -0.00001 0.00120 0.00137 -0.00008 -0.00006
59 7PZ 0.00000 -0.00106 -0.00175 -0.00046 -0.00001
60 8D 0 0.00000 0.00014 0.00014 -0.00005 -0.00001
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00001 -0.00122 -0.00188 -0.00032 0.00003
63 8D+2 0.00001 -0.00082 -0.00135 -0.00030 0.00001
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00017 0.00020 -0.00003 -0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.00014 -0.00019 0.00001 0.00002
68 9D+2 0.00000 -0.00002 -0.00016 -0.00012 -0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S 0.00025 -0.00439 -0.00915 -0.00084 0.00070
71 2S 0.00040 -0.00915 -0.01190 0.00236 0.00129
72 3S 0.00007 -0.00084 0.00236 0.00307 0.00031
73 4S -0.00001 0.00070 0.00129 0.00031 -0.00002
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00002 0.00046 0.00044 0.00013 0.00005
76 5PZ 0.00002 -0.00122 -0.00249 -0.00066 0.00005
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00003 0.00080 0.00213 0.00129 0.00014
79 6PZ 0.00005 -0.00330 -0.00554 -0.00100 0.00013
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY -0.00001 0.00111 0.00230 0.00068 -0.00002
82 7PZ 0.00000 -0.00111 -0.00184 -0.00048 -0.00001
83 8D 0 0.00000 -0.00046 -0.00082 -0.00021 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00001 -0.00051 -0.00087 -0.00013 0.00003
86 8D+2 -0.00001 0.00004 0.00002 -0.00008 -0.00002
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 -0.00047 -0.00083 -0.00020 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.00061 -0.00100 -0.00021 0.00001
91 9D+2 0.00000 -0.00029 -0.00058 -0.00019 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00011
52 5PY 0.00000 0.00029
53 5PZ 0.00000 -0.00018 0.00022
54 6PX 0.00032 0.00000 0.00000 0.00089
55 6PY 0.00000 0.00057 -0.00026 0.00000 0.00149
56 6PZ 0.00000 -0.00034 0.00040 0.00000 -0.00064
57 7PX 0.00019 0.00000 0.00000 0.00055 0.00000
58 7PY 0.00000 -0.00008 0.00015 0.00000 -0.00005
59 7PZ 0.00000 0.00012 -0.00002 0.00000 0.00030
60 8D 0 0.00000 0.00000 0.00003 0.00000 0.00002
61 8D+1 0.00003 0.00000 0.00000 0.00009 0.00000
62 8D-1 0.00000 0.00010 -0.00009 0.00000 0.00020
63 8D+2 0.00000 0.00007 -0.00004 0.00000 0.00017
64 8D-2 -0.00004 0.00000 0.00000 -0.00011 0.00000
65 9D 0 0.00000 0.00000 0.00003 0.00000 0.00001
66 9D+1 0.00005 0.00000 0.00000 0.00013 0.00000
67 9D-1 0.00000 0.00000 -0.00003 0.00000 -0.00002
68 9D+2 0.00000 0.00001 0.00002 0.00000 0.00005
69 9D-2 -0.00006 0.00000 0.00000 -0.00018 0.00000
70 3 H 1S 0.00000 -0.00046 -0.00122 0.00000 -0.00080
71 2S 0.00000 -0.00044 -0.00249 0.00000 -0.00213
72 3S 0.00000 -0.00013 -0.00066 0.00000 -0.00129
73 4S 0.00000 -0.00005 0.00005 0.00000 -0.00014
74 5PX 0.00011 0.00000 0.00000 0.00032 0.00000
75 5PY 0.00000 -0.00012 -0.00005 0.00000 -0.00022
76 5PZ 0.00000 0.00005 -0.00010 0.00000 0.00023
77 6PX 0.00032 0.00000 0.00000 0.00089 0.00000
78 6PY 0.00000 -0.00022 -0.00023 0.00000 -0.00075
79 6PZ 0.00000 0.00019 -0.00032 0.00000 0.00044
80 7PX 0.00019 0.00000 0.00000 0.00055 0.00000
81 7PY 0.00000 -0.00007 0.00006 0.00000 -0.00027
82 7PZ 0.00000 0.00013 -0.00002 0.00000 0.00031
83 8D 0 0.00000 0.00004 -0.00002 0.00000 0.00010
84 8D+1 0.00003 0.00000 0.00000 0.00009 0.00000
85 8D-1 0.00000 0.00002 -0.00007 0.00000 0.00004
86 8D+2 0.00000 0.00002 0.00003 0.00000 0.00006
87 8D-2 0.00004 0.00000 0.00000 0.00011 0.00000
88 9D 0 0.00000 0.00004 -0.00003 0.00000 0.00010
89 9D+1 0.00005 0.00000 0.00000 0.00013 0.00000
90 9D-1 0.00000 0.00005 -0.00004 0.00000 0.00012
91 9D+2 0.00000 0.00003 -0.00001 0.00000 0.00009
92 9D-2 0.00006 0.00000 0.00000 0.00018 0.00000
56 57 58 59 60
56 6PZ 0.00083
57 7PX 0.00000 0.00034
58 7PY 0.00025 0.00000 0.00012
59 7PZ -0.00003 0.00000 0.00002 0.00009
60 8D 0 0.00006 0.00000 0.00003 0.00002 0.00001
61 8D+1 0.00000 0.00005 0.00000 0.00000 0.00000
62 8D-1 -0.00019 0.00000 -0.00005 0.00002 -0.00001
63 8D+2 -0.00010 0.00000 -0.00002 0.00003 0.00000
64 8D-2 0.00000 -0.00007 0.00000 0.00000 0.00000
65 9D 0 0.00006 0.00000 0.00003 0.00002 0.00001
66 9D+1 0.00000 0.00008 0.00000 0.00000 0.00000
67 9D-1 -0.00007 0.00000 -0.00003 -0.00002 -0.00001
68 9D+2 0.00003 0.00000 0.00002 0.00002 0.00001
69 9D-2 0.00000 -0.00011 0.00000 0.00000 0.00000
70 3 H 1S -0.00330 0.00000 -0.00111 -0.00111 -0.00046
71 2S -0.00554 0.00000 -0.00230 -0.00184 -0.00082
72 3S -0.00100 0.00000 -0.00068 -0.00048 -0.00021
73 4S 0.00013 0.00000 0.00002 -0.00001 0.00001
74 5PX 0.00000 0.00019 0.00000 0.00000 0.00000
75 5PY -0.00019 0.00000 -0.00007 -0.00013 -0.00004
76 5PZ -0.00032 0.00000 -0.00006 -0.00002 -0.00002
77 6PX 0.00000 0.00055 0.00000 0.00000 0.00000
78 6PY -0.00044 0.00000 -0.00027 -0.00031 -0.00010
79 6PZ -0.00076 0.00000 -0.00021 -0.00004 -0.00006
80 7PX 0.00000 0.00034 0.00000 0.00000 0.00000
81 7PY 0.00021 0.00000 0.00002 -0.00002 0.00001
82 7PZ -0.00004 0.00000 0.00002 0.00009 0.00002
83 8D 0 -0.00006 0.00000 -0.00001 0.00002 0.00000
84 8D+1 0.00000 0.00005 0.00000 0.00000 0.00000
85 8D-1 -0.00016 0.00000 -0.00005 -0.00003 -0.00002
86 8D+2 0.00007 0.00000 0.00003 0.00003 0.00001
87 8D-2 0.00000 0.00007 0.00000 0.00000 0.00000
88 9D 0 -0.00007 0.00000 -0.00001 0.00001 0.00000
89 9D+1 0.00000 0.00008 0.00000 0.00000 0.00000
90 9D-1 -0.00008 0.00000 -0.00002 0.00002 0.00000
91 9D+2 -0.00003 0.00000 0.00001 0.00002 0.00000
92 9D-2 0.00000 0.00011 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00001
62 8D-1 0.00000 0.00005
63 8D+2 0.00000 0.00003 0.00002
64 8D-2 -0.00001 0.00000 0.00000 0.00001
65 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00001
66 9D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
67 9D-1 0.00000 0.00001 0.00000 0.00000 -0.00001
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
69 9D-2 -0.00002 0.00000 0.00000 0.00002 0.00000
70 3 H 1S 0.00000 0.00051 0.00004 0.00000 -0.00047
71 2S 0.00000 0.00087 0.00002 0.00000 -0.00083
72 3S 0.00000 0.00013 -0.00008 0.00000 -0.00020
73 4S 0.00000 -0.00003 -0.00002 0.00000 0.00001
74 5PX 0.00003 0.00000 0.00000 -0.00004 0.00000
75 5PY 0.00000 0.00002 -0.00002 0.00000 -0.00004
76 5PZ 0.00000 0.00007 0.00003 0.00000 -0.00003
77 6PX 0.00009 0.00000 0.00000 -0.00011 0.00000
78 6PY 0.00000 0.00004 -0.00006 0.00000 -0.00010
79 6PZ 0.00000 0.00016 0.00007 0.00000 -0.00007
80 7PX 0.00005 0.00000 0.00000 -0.00007 0.00000
81 7PY 0.00000 -0.00005 -0.00003 0.00000 0.00001
82 7PZ 0.00000 0.00003 0.00003 0.00000 0.00001
83 8D 0 0.00000 0.00002 0.00001 0.00000 0.00000
84 8D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
85 8D-1 0.00000 0.00003 0.00001 0.00000 -0.00002
86 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00001
87 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
88 9D 0 0.00000 0.00002 0.00001 0.00000 0.00000
89 9D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
90 9D-1 0.00000 0.00002 0.00002 0.00000 0.00000
91 9D+2 0.00000 0.00001 0.00001 0.00000 0.00000
92 9D-2 0.00002 0.00000 0.00000 -0.00002 0.00000
66 67 68 69 70
66 9D+1 0.00002
67 9D-1 0.00000 0.00001
68 9D+2 0.00000 -0.00001 0.00001
69 9D-2 -0.00003 0.00000 0.00000 0.00004
70 3 H 1S 0.00000 0.00061 -0.00029 0.00000 0.03458
71 2S 0.00000 0.00100 -0.00058 0.00000 0.05279
72 3S 0.00000 0.00021 -0.00019 0.00000 0.00933
73 4S 0.00000 -0.00001 0.00000 0.00000 -0.00063
74 5PX 0.00005 0.00000 0.00000 -0.00006 0.00000
75 5PY 0.00000 0.00005 -0.00003 0.00000 0.00304
76 5PZ 0.00000 0.00004 -0.00001 0.00000 0.00231
77 6PX 0.00013 0.00000 0.00000 -0.00018 0.00000
78 6PY 0.00000 0.00012 -0.00009 0.00000 0.00616
79 6PZ 0.00000 0.00008 -0.00003 0.00000 0.00456
80 7PX 0.00008 0.00000 0.00000 -0.00011 0.00000
81 7PY 0.00000 -0.00002 -0.00001 0.00000 -0.00120
82 7PZ 0.00000 -0.00002 0.00002 0.00000 -0.00106
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00014
84 8D+1 0.00001 0.00000 0.00000 -0.00002 0.00000
85 8D-1 0.00000 0.00002 -0.00001 0.00000 0.00122
86 8D+2 0.00000 -0.00002 0.00001 0.00000 -0.00082
87 8D-2 0.00002 0.00000 0.00000 -0.00002 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00017
89 9D+1 0.00002 0.00000 0.00000 -0.00003 0.00000
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00014
91 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00002
92 9D-2 0.00003 0.00000 0.00000 -0.00004 0.00000
71 72 73 74 75
71 2S 0.08653
72 3S 0.01852 0.00572
73 4S -0.00083 -0.00003 0.00003
74 5PX 0.00000 0.00000 0.00000 0.00011
75 5PY 0.00455 0.00080 -0.00004 0.00000 0.00029
76 5PZ 0.00313 0.00026 -0.00007 0.00000 0.00018
77 6PX 0.00000 0.00000 0.00000 0.00032 0.00000
78 6PY 0.01064 0.00268 -0.00004 0.00000 0.00057
79 6PZ 0.00696 0.00105 -0.00014 0.00000 0.00034
80 7PX 0.00000 0.00000 0.00000 0.00019 0.00000
81 7PY -0.00137 0.00008 0.00006 0.00000 -0.00008
82 7PZ -0.00175 -0.00046 -0.00001 0.00000 -0.00012
83 8D 0 0.00014 -0.00005 -0.00001 0.00000 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00003 0.00000
85 8D-1 0.00188 0.00032 -0.00003 0.00000 0.00010
86 8D+2 -0.00135 -0.00030 0.00001 0.00000 -0.00007
87 8D-2 0.00000 0.00000 0.00000 0.00004 0.00000
88 9D 0 0.00020 -0.00003 -0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00005 0.00000
90 9D-1 0.00019 -0.00001 -0.00002 0.00000 0.00000
91 9D+2 -0.00016 -0.00012 -0.00001 0.00000 -0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00006 0.00000
76 77 78 79 80
76 5PZ 0.00022
77 6PX 0.00000 0.00089
78 6PY 0.00026 0.00000 0.00149
79 6PZ 0.00040 0.00000 0.00064 0.00083
80 7PX 0.00000 0.00055 0.00000 0.00000 0.00034
81 7PY -0.00015 0.00000 -0.00005 -0.00025 0.00000
82 7PZ -0.00002 0.00000 -0.00030 -0.00003 0.00000
83 8D 0 0.00003 0.00000 -0.00002 0.00006 0.00000
84 8D+1 0.00000 0.00009 0.00000 0.00000 0.00005
85 8D-1 0.00009 0.00000 0.00020 0.00019 0.00000
86 8D+2 -0.00004 0.00000 -0.00017 -0.00010 0.00000
87 8D-2 0.00000 0.00011 0.00000 0.00000 0.00007
88 9D 0 0.00003 0.00000 -0.00001 0.00006 0.00000
89 9D+1 0.00000 0.00013 0.00000 0.00000 0.00008
90 9D-1 0.00003 0.00000 -0.00002 0.00007 0.00000
91 9D+2 0.00002 0.00000 -0.00005 0.00003 0.00000
92 9D-2 0.00000 0.00018 0.00000 0.00000 0.00011
81 82 83 84 85
81 7PY 0.00012
82 7PZ -0.00002 0.00009
83 8D 0 -0.00003 0.00002 0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00001
85 8D-1 -0.00005 -0.00002 0.00001 0.00000 0.00005
86 8D+2 0.00002 0.00003 0.00000 0.00000 -0.00003
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 -0.00003 0.00002 0.00001 0.00000 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
90 9D-1 -0.00003 0.00002 0.00001 0.00000 0.00001
91 9D+2 -0.00002 0.00002 0.00001 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000
86 87 88 89 90
86 8D+2 0.00002
87 8D-2 0.00000 0.00001
88 9D 0 0.00000 0.00000 0.00001
89 9D+1 0.00000 0.00002 0.00000 0.00002
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
91 9D+2 0.00000 0.00000 0.00001 0.00000 0.00001
92 9D-2 0.00000 0.00002 0.00000 0.00003 0.00000
91 92
91 9D+2 0.00001
92 9D-2 0.00000 0.00004
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 1.99748
2 2S -0.02430 0.53779
3 3S 0.01317 0.11108 0.04459
4 4S -0.02360 0.33418 0.05902 0.38921
5 5S -0.00153 0.02952 0.00444 0.05874 0.01620
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00028 0.01219 0.00122 -0.00141 -0.00194
48 2S -0.00031 0.00421 0.00026 -0.04578 -0.01371
49 3S 0.00080 -0.01566 -0.00241 -0.03545 -0.01000
50 4S 0.00002 -0.00043 -0.00006 -0.00085 -0.00031
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY -0.00007 0.00157 0.00026 -0.00001 -0.00003
53 5PZ -0.00006 0.00139 0.00024 0.00061 0.00002
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00024 -0.00180 -0.00044 -0.00666 -0.00071
56 6PZ -0.00007 0.00179 0.00037 0.00068 0.00001
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00015 -0.00219 -0.00035 -0.00269 -0.00037
59 7PZ 0.00003 -0.00033 -0.00004 0.00101 0.00028
60 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 -0.00008 0.00033 0.00010 0.00000 0.00000
63 8D+2 -0.00001 0.00002 0.00000 -0.00007 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00002 0.00001 0.00003 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00009 -0.00005 0.00001 0.00020 0.00001
68 9D+2 0.00006 -0.00031 -0.00007 -0.00029 -0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
70 3 H 1S -0.00028 0.01219 0.00122 -0.00141 -0.00194
71 2S -0.00031 0.00421 0.00026 -0.04578 -0.01371
72 3S 0.00080 -0.01566 -0.00241 -0.03545 -0.01000
73 4S 0.00002 -0.00043 -0.00006 -0.00085 -0.00031
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY -0.00007 0.00157 0.00026 -0.00001 -0.00003
76 5PZ -0.00006 0.00139 0.00024 0.00061 0.00002
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY 0.00024 -0.00180 -0.00044 -0.00666 -0.00071
79 6PZ -0.00007 0.00179 0.00037 0.00068 0.00001
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00015 -0.00219 -0.00035 -0.00269 -0.00037
82 7PZ 0.00003 -0.00033 -0.00004 0.00101 0.00028
83 8D 0 0.00000 0.00002 0.00001 0.00001 0.00000
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 -0.00008 0.00033 0.00010 0.00000 0.00000
86 8D+2 -0.00001 0.00002 0.00000 -0.00007 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00002 0.00001 0.00003 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00009 -0.00005 0.00001 0.00020 0.00001
91 9D+2 0.00006 -0.00031 -0.00007 -0.00029 -0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.25087
7 6PY 0.00000 0.16151
8 6PZ 0.00000 0.00000 0.19812
9 7PX 0.19142 0.00000 0.00000 0.40546
10 7PY 0.00000 0.11588 0.00000 0.00000 0.23081
11 7PZ 0.00000 0.00000 0.14632 0.00000 0.00000
12 8PX 0.04714 0.00000 0.00000 0.19093 0.00000
13 8PY 0.00000 0.01844 0.00000 0.00000 0.07023
14 8PZ 0.00000 0.00000 0.02745 0.00000 0.00000
15 9PX 0.00114 0.00000 0.00000 0.00624 0.00000
16 9PY 0.00000 0.00023 0.00000 0.00000 0.00119
17 9PZ 0.00000 0.00000 0.00041 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00627 0.00380 0.00000 0.02947
48 2S 0.00000 0.01239 0.00909 0.00000 0.04860
49 3S 0.00000 0.00062 0.00092 0.00000 0.00301
50 4S 0.00000 -0.00001 0.00000 0.00000 -0.00005
51 5PX 0.00033 0.00000 0.00000 0.00173 0.00000
52 5PY 0.00000 0.00061 0.00087 0.00000 0.00107
53 5PZ 0.00000 0.00091 -0.00001 0.00000 0.00238
54 6PX 0.00256 0.00000 0.00000 0.01043 0.00000
55 6PY 0.00000 0.00049 0.00273 0.00000 0.00015
56 6PZ 0.00000 0.00208 -0.00003 0.00000 0.00600
57 7PX 0.00085 0.00000 0.00000 0.00438 0.00000
58 7PY 0.00000 0.00018 0.00005 0.00000 0.00094
59 7PZ 0.00000 0.00000 0.00027 0.00000 0.00001
60 8D 0 0.00000 0.00013 0.00012 0.00000 0.00028
61 8D+1 0.00022 0.00000 0.00000 0.00057 0.00000
62 8D-1 0.00000 0.00075 0.00016 0.00000 0.00068
63 8D+2 0.00000 0.00012 0.00034 0.00000 -0.00007
64 8D-2 0.00036 0.00000 0.00000 0.00094 0.00000
65 9D 0 0.00000 0.00012 0.00014 0.00000 0.00040
66 9D+1 0.00035 0.00000 0.00000 0.00124 0.00000
67 9D-1 0.00000 -0.00001 0.00008 0.00000 -0.00015
68 9D+2 0.00000 0.00004 0.00007 0.00000 0.00017
69 9D-2 0.00062 0.00000 0.00000 0.00224 0.00000
70 3 H 1S 0.00000 0.00627 0.00380 0.00000 0.02947
71 2S 0.00000 0.01239 0.00909 0.00000 0.04860
72 3S 0.00000 0.00062 0.00092 0.00000 0.00301
73 4S 0.00000 -0.00001 0.00000 0.00000 -0.00005
74 5PX 0.00033 0.00000 0.00000 0.00173 0.00000
75 5PY 0.00000 0.00061 0.00087 0.00000 0.00107
76 5PZ 0.00000 0.00091 -0.00001 0.00000 0.00238
77 6PX 0.00256 0.00000 0.00000 0.01043 0.00000
78 6PY 0.00000 0.00049 0.00273 0.00000 0.00015
79 6PZ 0.00000 0.00208 -0.00003 0.00000 0.00600
80 7PX 0.00085 0.00000 0.00000 0.00438 0.00000
81 7PY 0.00000 0.00018 0.00005 0.00000 0.00094
82 7PZ 0.00000 0.00000 0.00027 0.00000 0.00001
83 8D 0 0.00000 0.00013 0.00012 0.00000 0.00028
84 8D+1 0.00022 0.00000 0.00000 0.00057 0.00000
85 8D-1 0.00000 0.00075 0.00016 0.00000 0.00068
86 8D+2 0.00000 0.00012 0.00034 0.00000 -0.00007
87 8D-2 0.00036 0.00000 0.00000 0.00094 0.00000
88 9D 0 0.00000 0.00012 0.00014 0.00000 0.00040
89 9D+1 0.00035 0.00000 0.00000 0.00124 0.00000
90 9D-1 0.00000 -0.00001 0.00008 0.00000 -0.00015
91 9D+2 0.00000 0.00004 0.00007 0.00000 0.00017
92 9D-2 0.00062 0.00000 0.00000 0.00224 0.00000
11 12 13 14 15
11 7PZ 0.30017
12 8PX 0.00000 0.21252
13 8PY 0.00000 0.00000 0.05051
14 8PZ 0.10747 0.00000 0.00000 0.09158
15 9PX 0.00000 0.01348 0.00000 0.00000 0.00222
16 9PY 0.00000 0.00000 0.00166 0.00000 0.00000
17 9PZ 0.00219 0.00000 0.00000 0.00359 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.01870 0.00000 0.01575 0.01105 0.00000
48 2S 0.03690 0.00000 0.03555 0.03114 0.00000
49 3S 0.00454 0.00000 0.00358 0.00657 0.00000
50 4S 0.00002 0.00000 -0.00009 0.00004 0.00000
51 5PX 0.00000 0.00141 0.00000 0.00000 0.00006
52 5PY 0.00239 0.00000 -0.00014 0.00054 0.00000
53 5PZ 0.00000 0.00000 0.00049 0.00003 0.00000
54 6PX 0.00000 0.01107 0.00000 0.00000 0.00064
55 6PY 0.00810 0.00000 -0.00151 0.00356 0.00000
56 6PZ -0.00028 0.00000 0.00225 -0.00033 0.00000
57 7PX 0.00000 0.00807 0.00000 0.00000 0.00099
58 7PY 0.00022 0.00000 0.00127 0.00027 0.00000
59 7PZ 0.00141 0.00000 0.00001 0.00204 0.00000
60 8D 0 0.00034 0.00000 0.00006 0.00010 0.00000
61 8D+1 0.00000 0.00020 0.00000 0.00000 0.00000
62 8D-1 0.00004 0.00000 -0.00006 -0.00007 0.00000
63 8D+2 0.00050 0.00000 -0.00008 0.00005 0.00000
64 8D-2 0.00000 0.00033 0.00000 0.00000 0.00000
65 9D 0 0.00048 0.00000 0.00020 0.00030 0.00000
66 9D+1 0.00000 0.00098 0.00000 0.00000 0.00003
67 9D-1 0.00035 0.00000 -0.00016 0.00027 0.00000
68 9D+2 0.00020 0.00000 0.00010 0.00008 0.00000
69 9D-2 0.00000 0.00177 0.00000 0.00000 0.00005
70 3 H 1S 0.01870 0.00000 0.01575 0.01105 0.00000
71 2S 0.03690 0.00000 0.03555 0.03114 0.00000
72 3S 0.00454 0.00000 0.00358 0.00657 0.00000
73 4S 0.00002 0.00000 -0.00009 0.00004 0.00000
74 5PX 0.00000 0.00141 0.00000 0.00000 0.00006
75 5PY 0.00239 0.00000 -0.00014 0.00054 0.00000
76 5PZ 0.00000 0.00000 0.00049 0.00003 0.00000
77 6PX 0.00000 0.01107 0.00000 0.00000 0.00064
78 6PY 0.00810 0.00000 -0.00151 0.00356 0.00000
79 6PZ -0.00028 0.00000 0.00225 -0.00033 0.00000
80 7PX 0.00000 0.00807 0.00000 0.00000 0.00099
81 7PY 0.00022 0.00000 0.00127 0.00027 0.00000
82 7PZ 0.00141 0.00000 0.00001 0.00204 0.00000
83 8D 0 0.00034 0.00000 0.00006 0.00010 0.00000
84 8D+1 0.00000 0.00020 0.00000 0.00000 0.00000
85 8D-1 0.00004 0.00000 -0.00006 -0.00007 0.00000
86 8D+2 0.00050 0.00000 -0.00008 0.00005 0.00000
87 8D-2 0.00000 0.00033 0.00000 0.00000 0.00000
88 9D 0 0.00048 0.00000 0.00020 0.00030 0.00000
89 9D+1 0.00000 0.00098 0.00000 0.00000 0.00003
90 9D-1 0.00035 0.00000 -0.00016 0.00027 0.00000
91 9D+2 0.00020 0.00000 0.00010 0.00008 0.00000
92 9D-2 0.00000 0.00177 0.00000 0.00000 0.00005
16 17 18 19 20
16 9PY 0.00014
17 9PZ 0.00000 0.00037
18 10D 0 0.00000 0.00000 0.00007
19 10D+1 0.00000 0.00000 0.00000 0.00007
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00032
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00010 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00008 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00030
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00001 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00034 0.00032 0.00001 0.00000 0.00038
48 2S 0.00115 0.00125 0.00001 0.00000 0.00027
49 3S 0.00023 0.00048 0.00000 0.00000 0.00000
50 4S -0.00001 0.00001 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
52 5PY -0.00001 0.00000 0.00001 0.00000 0.00004
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00003
54 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
55 6PY -0.00008 0.00005 0.00002 0.00000 0.00001
56 6PZ 0.00003 -0.00002 0.00000 0.00000 -0.00001
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00010 0.00001 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00018 0.00000 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 0.00002
63 8D+2 0.00000 0.00000 0.00001 0.00000 0.00001
64 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
65 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00001 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 0.00034 0.00032 0.00001 0.00000 0.00038
71 2S 0.00115 0.00125 0.00001 0.00000 0.00027
72 3S 0.00023 0.00048 0.00000 0.00000 0.00000
73 4S -0.00001 0.00001 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
75 5PY -0.00001 0.00000 0.00001 0.00000 0.00004
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00003
77 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
78 6PY -0.00008 0.00005 0.00002 0.00000 0.00001
79 6PZ 0.00003 -0.00002 0.00000 0.00000 -0.00001
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00010 0.00001 0.00000 0.00000 0.00000
82 7PZ 0.00000 0.00018 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 0.00002
86 8D+2 0.00000 0.00000 0.00001 0.00000 0.00001
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 0.00000 0.00001 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00001 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
21 22 23 24 25
21 10D+2 0.00005
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00055
24 11D+1 0.00000 0.00000 0.00000 0.00041
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00109
26 11D+2 0.00003 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00008 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00009 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00002
31 12D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00009 0.00000 0.00012 0.00000 0.00258
48 2S 0.00005 0.00000 0.00011 0.00000 0.00217
49 3S 0.00000 0.00000 0.00001 0.00000 0.00006
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00007 0.00000
52 5PY 0.00001 0.00000 0.00008 0.00000 0.00008
53 5PZ 0.00001 0.00000 0.00000 0.00000 0.00002
54 6PX 0.00000 0.00000 0.00000 0.00024 0.00000
55 6PY -0.00001 0.00000 0.00025 0.00000 0.00000
56 6PZ 0.00000 0.00000 -0.00003 0.00000 -0.00018
57 7PX 0.00000 0.00000 0.00000 0.00004 0.00000
58 7PY 0.00000 0.00000 0.00001 0.00000 0.00002
59 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00001 0.00000 -0.00001
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00003 0.00000 -0.00001
64 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
66 9D+1 0.00000 0.00000 0.00000 -0.00003 0.00000
67 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
68 9D+2 0.00000 0.00000 0.00001 0.00000 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00004 0.00000
70 3 H 1S 0.00009 0.00000 0.00012 0.00000 0.00258
71 2S 0.00005 0.00000 0.00011 0.00000 0.00217
72 3S 0.00000 0.00000 0.00001 0.00000 0.00006
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00007 0.00000
75 5PY 0.00001 0.00000 0.00008 0.00000 0.00008
76 5PZ 0.00001 0.00000 0.00000 0.00000 0.00002
77 6PX 0.00000 0.00000 0.00000 0.00024 0.00000
78 6PY -0.00001 0.00000 0.00025 0.00000 0.00000
79 6PZ 0.00000 0.00000 -0.00003 0.00000 -0.00018
80 7PX 0.00000 0.00000 0.00000 0.00004 0.00000
81 7PY 0.00000 0.00000 0.00001 0.00000 0.00002
82 7PZ 0.00000 0.00000 0.00002 0.00000 0.00000
83 8D 0 0.00000 0.00000 0.00001 0.00000 -0.00001
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
85 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00003 0.00000 -0.00001
87 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
89 9D+1 0.00000 0.00000 0.00000 -0.00003 0.00000
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00001
91 9D+2 0.00000 0.00000 0.00001 0.00000 0.00001
92 9D-2 0.00000 0.00000 0.00000 0.00004 0.00000
26 27 28 29 30
26 11D+2 0.00014
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00004
29 12D+1 0.00000 0.00000 0.00000 0.00006
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 -0.00004 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00042 0.00000 0.00002 0.00000 0.00006
48 2S 0.00022 0.00000 0.00004 0.00000 0.00009
49 3S 0.00000 0.00000 0.00000 0.00000 0.00001
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
52 5PY -0.00001 0.00000 0.00001 0.00000 0.00000
53 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00012 0.00000
55 6PY -0.00004 0.00000 0.00008 0.00000 0.00000
56 6PZ 0.00001 0.00000 -0.00001 0.00000 -0.00001
57 7PX 0.00000 0.00000 0.00000 0.00005 0.00000
58 7PY 0.00001 0.00000 0.00001 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00002 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 -0.00002 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 0.00002 0.00000
70 3 H 1S 0.00042 0.00000 0.00002 0.00000 0.00006
71 2S 0.00022 0.00000 0.00004 0.00000 0.00009
72 3S 0.00000 0.00000 0.00000 0.00000 0.00001
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
75 5PY -0.00001 0.00000 0.00001 0.00000 0.00000
76 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00012 0.00000
78 6PY -0.00004 0.00000 0.00008 0.00000 0.00000
79 6PZ 0.00001 0.00000 -0.00001 0.00000 -0.00001
80 7PX 0.00000 0.00000 0.00000 0.00005 0.00000
81 7PY 0.00001 0.00000 0.00001 0.00000 0.00000
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 -0.00002 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 0.00002 0.00000
31 32 33 34 35
31 12D+2 0.00019
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S -0.00042 0.00000 0.00000 0.00000 0.00000
48 2S -0.00075 0.00000 0.00000 0.00000 0.00000
49 3S -0.00007 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00003 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00022 0.00000 0.00000 0.00000 0.00000
56 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
68 9D+2 -0.00002 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 -0.00042 0.00000 0.00000 0.00000 0.00000
71 2S -0.00075 0.00000 0.00000 0.00000 0.00000
72 3S -0.00007 0.00000 0.00000 0.00000 0.00000
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 0.00003 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 0.00022 0.00000 0.00000 0.00000 0.00000
79 6PZ -0.00001 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
82 7PZ 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00001 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
91 9D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00003
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00002
39 13F-3 0.00000 0.00000 0.00000 0.00002
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00001
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
47 2 H 1S 0.00016 0.00000 0.00000 0.00007 -0.00005
48 2S 0.00004 0.00000 0.00000 0.00002 -0.00003
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
52 5PY 0.00001 0.00000 0.00000 0.00000 0.00001
53 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
54 6PX 0.00000 0.00000 0.00002 0.00000 0.00000
55 6PY -0.00001 0.00000 0.00000 0.00000 0.00002
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 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 0.00016 0.00000 0.00000 0.00007 -0.00005
71 2S 0.00004 0.00000 0.00000 0.00002 -0.00003
72 3S 0.00000 0.00000 0.00000 0.00000 0.00000
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
75 5PY 0.00001 0.00000 0.00000 0.00000 0.00001
76 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
77 6PX 0.00000 0.00000 0.00002 0.00000 0.00000
78 6PY -0.00001 0.00000 0.00000 0.00000 0.00002
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
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00001
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00012 0.00000 0.00000 0.00000
48 2S 0.00000 0.00006 -0.00001 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
52 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
53 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00002
55 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
56 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 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 0.00012 0.00000 0.00000 0.00000
71 2S 0.00000 0.00006 -0.00001 0.00000 0.00000
72 3S 0.00000 0.00000 0.00000 0.00000 0.00000
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
75 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
76 5PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00002
78 6PY 0.00000 0.00001 0.00000 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 0.00000 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
46 47 48 49 50
46 14F-3 0.00001
47 2 H 1S 0.00008 0.06916
48 2S 0.00004 0.07456 0.17306
49 3S 0.00000 0.00697 0.02921 0.01144
50 4S 0.00000 -0.00018 -0.00062 -0.00005 0.00006
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY -0.00001 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 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 0.00008 -0.00006 -0.00156 -0.00029 0.00016
71 2S 0.00004 -0.00156 -0.00628 0.00197 0.00079
72 3S 0.00000 -0.00029 0.00197 0.00403 0.00038
73 4S 0.00000 0.00016 0.00079 0.00038 -0.00003
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00001 0.00009 0.00002 0.00000
76 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
78 6PY -0.00001 0.00029 0.00162 0.00073 0.00002
79 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00065 0.00267 0.00082 -0.00001
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 0.00002 0.00009 0.00001 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 0.00018 0.00039 0.00004 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 0.00018 0.00047 0.00006 0.00000
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00022
52 5PY 0.00000 0.00058
53 5PZ 0.00000 0.00000 0.00044
54 6PX 0.00039 0.00000 0.00000 0.00178
55 6PY 0.00000 0.00070 0.00000 0.00000 0.00298
56 6PZ 0.00000 0.00000 0.00049 0.00000 0.00000
57 7PX 0.00007 0.00000 0.00000 0.00065 0.00000
58 7PY 0.00000 -0.00003 0.00000 0.00000 -0.00005
59 7PZ 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00029
71 2S 0.00000 0.00009 0.00000 0.00000 0.00162
72 3S 0.00000 0.00002 0.00000 0.00000 0.00073
73 4S 0.00000 0.00000 0.00000 0.00000 0.00002
74 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
75 5PY 0.00000 0.00001 0.00000 0.00000 0.00009
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00003 0.00000 0.00000 0.00036 0.00000
78 6PY 0.00000 0.00009 0.00000 0.00000 0.00067
79 6PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
80 7PX 0.00003 0.00000 0.00000 0.00034 0.00000
81 7PY 0.00000 0.00001 0.00000 0.00000 0.00005
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00002
87 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
88 9D 0 0.00000 0.00001 0.00000 0.00000 0.00001
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00002
92 9D-2 0.00002 0.00000 0.00000 0.00017 0.00000
56 57 58 59 60
56 6PZ 0.00166
57 7PX 0.00000 0.00068
58 7PY 0.00000 0.00000 0.00023
59 7PZ -0.00004 0.00000 0.00000 0.00017
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00001
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 0.00065 0.00000 0.00002
71 2S 0.00000 0.00000 0.00267 0.00000 0.00009
72 3S 0.00000 0.00000 0.00082 0.00000 0.00001
73 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
74 5PX 0.00000 0.00003 0.00000 0.00000 0.00000
75 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
76 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00034 0.00000 0.00000 0.00000
78 6PY 0.00000 0.00000 0.00005 0.00000 0.00002
79 6PZ -0.00031 0.00000 0.00000 -0.00003 0.00000
80 7PX 0.00000 0.00045 0.00000 0.00000 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
82 7PZ -0.00003 0.00000 0.00000 0.00011 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 -0.00004 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 0.00001 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 -0.00008 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 0.00008 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00002
62 8D-1 0.00000 0.00009
63 8D+2 0.00000 0.00000 0.00004
64 8D-2 0.00000 0.00000 0.00000 0.00003
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00002
66 9D+1 0.00001 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 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00018
71 2S 0.00000 0.00000 0.00000 0.00000 0.00039
72 3S 0.00000 0.00000 0.00000 0.00000 0.00004
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 0.00001
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
78 6PY 0.00000 0.00000 0.00002 0.00000 0.00001
79 6PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
90 9D-1 0.00000 -0.00001 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 0.00001 0.00000
66 67 68 69 70
66 9D+1 0.00004
67 9D-1 0.00000 0.00002
68 9D+2 0.00000 0.00000 0.00001
69 9D-2 0.00000 0.00000 0.00000 0.00007
70 3 H 1S 0.00000 0.00000 0.00018 0.00000 0.06916
71 2S 0.00000 0.00000 0.00047 0.00000 0.07456
72 3S 0.00000 0.00000 0.00006 0.00000 0.00697
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00018
74 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
75 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
76 5PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00017 0.00000
78 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
79 6PZ 0.00000 -0.00008 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00008 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 -0.00001 0.00000 0.00000 0.00000
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
89 9D+1 0.00001 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 0.00003 0.00000
71 72 73 74 75
71 2S 0.17306
72 3S 0.02921 0.01144
73 4S -0.00062 -0.00005 0.00006
74 5PX 0.00000 0.00000 0.00000 0.00022
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00058
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
77 6PX 0.00000 0.00000 0.00000 0.00039 0.00000
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00070
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 7PX 0.00000 0.00000 0.00000 0.00007 0.00000
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00003
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 0.00044
77 6PX 0.00000 0.00178
78 6PY 0.00000 0.00000 0.00298
79 6PZ 0.00049 0.00000 0.00000 0.00166
80 7PX 0.00000 0.00065 0.00000 0.00000 0.00068
81 7PY 0.00000 0.00000 -0.00005 0.00000 0.00000
82 7PZ -0.00001 0.00000 0.00000 -0.00004 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 0.00023
82 7PZ 0.00000 0.00017
83 8D 0 0.00000 0.00000 0.00002
84 8D+1 0.00000 0.00000 0.00000 0.00002
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00009
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 0.00001 0.00000 0.00000
89 9D+1 0.00000 0.00000 0.00000 0.00001 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 0.00004
87 8D-2 0.00000 0.00003
88 9D 0 0.00000 0.00000 0.00002
89 9D+1 0.00000 0.00000 0.00000 0.00004
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
92 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000
91 92
91 9D+2 0.00001
92 9D-2 0.00000 0.00007
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96226 0.98113 0.98113 0.00000
2 2S 0.98983 0.49491 0.49491 0.00000
3 3S 0.23047 0.11523 0.11523 0.00000
4 4S 0.63621 0.31811 0.31811 0.00000
5 5S 0.05387 0.02694 0.02694 0.00000
6 6PX 0.50116 0.25058 0.25058 0.00000
7 6PY 0.34548 0.17274 0.17274 0.00000
8 6PZ 0.40952 0.20476 0.20476 0.00000
9 7PX 0.83709 0.41854 0.41854 0.00000
10 7PY 0.60388 0.30194 0.30194 0.00000
11 7PZ 0.70397 0.35198 0.35198 0.00000
12 8PX 0.51171 0.25586 0.25586 0.00000
13 8PY 0.25525 0.12763 0.12763 0.00000
14 8PZ 0.34140 0.17070 0.17070 0.00000
15 9PX 0.02663 0.01332 0.01332 0.00000
16 9PY 0.00670 0.00335 0.00335 0.00000
17 9PZ 0.01114 0.00557 0.00557 0.00000
18 10D 0 0.00030 0.00015 0.00015 0.00000
19 10D+1 0.00025 0.00012 0.00012 0.00000
20 10D-1 0.00212 0.00106 0.00106 0.00000
21 10D+2 0.00038 0.00019 0.00019 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00196 0.00098 0.00098 0.00000
24 11D+1 0.00138 0.00069 0.00069 0.00000
25 11D-1 0.01086 0.00543 0.00543 0.00000
26 11D+2 0.00141 0.00071 0.00071 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00050 0.00025 0.00025 0.00000
29 12D+1 0.00053 0.00027 0.00027 0.00000
30 12D-1 0.00030 0.00015 0.00015 0.00000
31 12D+2 -0.00185 -0.00093 -0.00093 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00002 0.00001 0.00001 0.00000
34 13F+1 0.00002 0.00001 0.00001 0.00000
35 13F-1 -0.00001 0.00000 0.00000 0.00000
36 13F+2 0.00044 0.00022 0.00022 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00010 0.00005 0.00005 0.00000
39 13F-3 0.00021 0.00011 0.00011 0.00000
40 14F 0 -0.00011 -0.00005 -0.00005 0.00000
41 14F+1 0.00002 0.00001 0.00001 0.00000
42 14F-1 0.00030 0.00015 0.00015 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00006 0.00003 0.00003 0.00000
46 14F-3 0.00025 0.00012 0.00012 0.00000
47 2 H 1S 0.24920 0.12460 0.12460 0.00000
48 2S 0.39955 0.19978 0.19978 0.00000
49 3S 0.01258 0.00629 0.00629 0.00000
50 4S -0.00121 -0.00061 -0.00061 0.00000
51 5PX 0.00443 0.00221 0.00221 0.00000
52 5PY 0.00885 0.00442 0.00442 0.00000
53 5PZ 0.00695 0.00347 0.00347 0.00000
54 6PX 0.02888 0.01444 0.01444 0.00000
55 6PY 0.01182 0.00591 0.00591 0.00000
56 6PZ 0.01384 0.00692 0.00692 0.00000
57 7PX 0.01667 0.00834 0.00834 0.00000
58 7PY 0.00197 0.00099 0.00099 0.00000
59 7PZ 0.00515 0.00257 0.00257 0.00000
60 8D 0 0.00123 0.00061 0.00061 0.00000
61 8D+1 0.00102 0.00051 0.00051 0.00000
62 8D-1 0.00191 0.00095 0.00095 0.00000
63 8D+2 0.00089 0.00044 0.00044 0.00000
64 8D-2 0.00177 0.00089 0.00089 0.00000
65 9D 0 0.00233 0.00116 0.00116 0.00000
66 9D+1 0.00262 0.00131 0.00131 0.00000
67 9D-1 0.00060 0.00030 0.00030 0.00000
68 9D+2 0.00082 0.00041 0.00041 0.00000
69 9D-2 0.00514 0.00257 0.00257 0.00000
70 3 H 1S 0.24920 0.12460 0.12460 0.00000
71 2S 0.39955 0.19978 0.19978 0.00000
72 3S 0.01258 0.00629 0.00629 0.00000
73 4S -0.00121 -0.00061 -0.00061 0.00000
74 5PX 0.00443 0.00221 0.00221 0.00000
75 5PY 0.00885 0.00442 0.00442 0.00000
76 5PZ 0.00695 0.00347 0.00347 0.00000
77 6PX 0.02888 0.01444 0.01444 0.00000
78 6PY 0.01182 0.00591 0.00591 0.00000
79 6PZ 0.01384 0.00692 0.00692 0.00000
80 7PX 0.01667 0.00834 0.00834 0.00000
81 7PY 0.00197 0.00099 0.00099 0.00000
82 7PZ 0.00515 0.00257 0.00257 0.00000
83 8D 0 0.00123 0.00061 0.00061 0.00000
84 8D+1 0.00102 0.00051 0.00051 0.00000
85 8D-1 0.00191 0.00095 0.00095 0.00000
86 8D+2 0.00089 0.00044 0.00044 0.00000
87 8D-2 0.00177 0.00089 0.00089 0.00000
88 9D 0 0.00233 0.00116 0.00116 0.00000
89 9D+1 0.00262 0.00131 0.00131 0.00000
90 9D-1 0.00060 0.00030 0.00030 0.00000
91 9D+2 0.00082 0.00041 0.00041 0.00000
92 9D-2 0.00514 0.00257 0.00257 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 7.906346 0.269828 0.269828
2 H 0.269828 0.487068 0.020102
3 H 0.269828 0.020102 0.487068
Atomic-Atomic Spin Densities.
1 2 3
1 O 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 O -0.446003 0.000000
2 H 0.223001 0.000000
3 H 0.223001 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 19.5340
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9997 Tot= 1.9997
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.5679 YY= -4.2694 ZZ= -6.2228
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5479 YY= 1.7506 ZZ= -0.2028
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1548 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2529 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.4164 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -6.7394 YYYY= -6.0136 ZZZZ= -7.2747 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.4520 XXZZ= -2.3882 YYZZ= -1.8502
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.150016517281D+00 E-N=-1.989023706329D+02 KE= 7.594092398327D+01
Symmetry A1 KE= 6.790100919017D+01
Symmetry A2 KE= 1.733620651460D-20
Symmetry B1 KE= 4.467740283312D+00
Symmetry B2 KE= 3.572174509788D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.568402 29.190861
2 (A1)--O -1.351671 2.615307
3 (B2)--O -0.713638 1.786087
4 (A1)--O -0.585575 2.144336
5 (B1)--O -0.510196 2.233870
6 (A1)--V 0.029332 0.093807
7 (B2)--V 0.047715 0.071609
8 (A1)--V 0.135827 0.289785
9 (B1)--V 0.158885 0.259576
10 (A1)--V 0.175223 0.367272
11 (B2)--V 0.183181 0.321332
12 (B2)--V 0.226923 0.342610
13 (A1)--V 0.244941 0.279310
14 (A2)--V 0.265535 0.286815
15 (B1)--V 0.299563 0.415813
16 (A1)--V 0.309856 0.456878
17 (B2)--V 0.365822 0.386683
18 (A1)--V 0.437163 1.021734
19 (B2)--V 0.465868 1.023969
20 (B2)--V 0.598888 0.912040
21 (A1)--V 0.658796 0.873841
22 (A1)--V 0.707614 0.838073
23 (A2)--V 0.722971 0.829861
24 (B1)--V 0.731652 0.814497
25 (A1)--V 0.830654 1.025471
26 (B1)--V 0.846613 1.076443
27 (A1)--V 0.892510 1.576225
28 (B2)--V 0.912318 1.005812
29 (B1)--V 0.917803 1.303487
30 (A2)--V 0.922452 0.976551
31 (B2)--V 0.931050 1.136443
32 (A1)--V 0.960482 1.151071
33 (A1)--V 1.020449 1.735357
34 (B2)--V 1.042714 1.806102
35 (B1)--V 1.082204 1.589049
36 (B2)--V 1.107917 1.161210
37 (A2)--V 1.176334 1.217896
38 (A1)--V 1.182114 1.364198
39 (B2)--V 1.261360 1.540836
40 (A2)--V 1.509620 1.744076
41 (A1)--V 1.532338 1.817715
42 (B1)--V 1.581081 1.929263
43 (A1)--V 1.806262 2.609093
44 (B2)--V 1.823002 2.118523
45 (B2)--V 1.981637 2.859568
46 (A1)--V 2.117077 3.053879
47 (B1)--V 2.262800 2.636001
48 (A2)--V 2.315323 2.634869
49 (A1)--V 2.327352 2.875453
50 (A1)--V 2.418171 3.361703
51 (B1)--V 2.420838 2.545571
52 (B2)--V 2.443398 2.981998
53 (A1)--V 2.480351 3.221093
54 (B2)--V 2.676880 3.202187
55 (B1)--V 2.697838 3.100609
56 (A1)--V 2.770982 3.493951
57 (B2)--V 2.811524 3.045929
58 (A2)--V 2.883491 3.259978
59 (B2)--V 3.652019 4.544225
60 (A1)--V 3.736746 4.767835
61 (A2)--V 4.018579 4.358599
62 (B1)--V 4.081282 7.493529
63 (A1)--V 4.157953 4.508328
64 (B2)--V 4.247721 4.637049
65 (B1)--V 4.281690 4.666127
66 (A1)--V 4.371327 4.957359
67 (A2)--V 4.376497 4.872467
68 (B1)--V 4.404340 5.188490
69 (B2)--V 4.518676 5.630755
70 (A1)--V 4.725087 7.530983
71 (B2)--V 4.842371 7.052201
72 (A2)--V 5.144125 5.627205
73 (B2)--V 5.150913 5.870321
74 (B2)--V 5.243398 6.456219
75 (A1)--V 5.318673 7.731724
76 (B1)--V 5.519639 7.506770
77 (A1)--V 5.655464 6.850950
78 (A1)--V 6.179167 9.012689
79 (B2)--V 6.511421 8.515822
80 (B1)--V 6.708566 7.674965
81 (A1)--V 6.900189 8.059399
82 (B1)--V 7.129658 8.326337
83 (B1)--V 7.250507 9.579902
84 (B2)--V 7.289659 8.778025
85 (A2)--V 7.310580 8.263353
86 (A1)--V 7.331544 9.909614
87 (A2)--V 7.353042 9.876177
88 (A1)--V 7.526676 10.197987
89 (A1)--V 7.889186 10.130936
90 (B2)--V 7.921868 10.068461
91 (B2)--V 8.797711 11.249769
92 (A1)--V 15.679345 39.585737
Total kinetic energy from orbitals= 7.594092398327D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 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 O(17) 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 Fri Apr 5 06:03:58 2019, MaxMem= 13421772800 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H2O1\LOOS\05-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\H,1,0.9621024
8\H,1,0.96210248,2,103.71685008\\Version=ES64L-G09RevD.01\State=1-A1\H
F=-76.0601879\MP2=-76.3289882\MP3=-76.3315706\PUHF=-76.0601879\PMP2-0=
-76.3289882\MP4SDQ=-76.3341253\CCSD=-76.3336415\CCSD(T)=-76.3423204\RM
SD=3.974e-09\PG=C02V [C2(O1),SGV(H2)]\\@
I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND.
-- LINUS OF PEANUTS
Job cpu time: 0 days 1 hours 54 minutes 46.8 seconds.
File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 06:03:58 2019.
Reference in New Issue Copy Permalink