loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
869c8899be
srDFT_G2/G09/Large_core/Molecules/vtz/H2CO.out
eginer 429b6f404d re-added Large_core
2019-03-28 15:06:14 +01:00

5159 lines
338 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=H2CO.inp
Output=H2CO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192316.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192317.
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
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Wed Mar 27 02:04:17 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
C 1 RCO
H 2 RH 1 THETA
H 2 RH 1 THETA 3 180. 0
Variables:
RCO 1.19996
THETA 122.47953
RH 1.11087
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4
IAtWgt= 16 12 1 1
AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 02:04:17 2019, MaxMem= 33554432 cpu: 0.1
(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 6 0 0.000000 0.000000 1.199960
3 1 0 0.937109 0.000000 1.796494
4 1 0 -0.937109 0.000000 1.796494
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 C 1.199960 0.000000
3 H 2.026219 1.110868 0.000000
4 H 2.026219 1.110868 1.874219 0.000000
Stoichiometry CH2O
Framework group C2V[C2(CO),SGV(H2)]
Deg. of freedom 3
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 0.674547
2 6 0 0.000000 0.000000 -0.525413
3 1 0 0.000000 0.937109 -1.121947
4 1 0 0.000000 -0.937109 -1.121947
---------------------------------------------------------------------
Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908
Leave Link 202 at Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 68 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799
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 1.274708188799
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 1.274708188799
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.274708188799
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.274708188799
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.274708188799
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.274708188799
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.274708188799
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.274708188799
0.1428000000D+01 0.1000000000D+01
Atom C2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -0.992886712345
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -0.992886712345
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -0.992886712345
0.9059000000D+00 0.1000000000D+01
Atom C2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -0.992886712345
0.1285000000D+00 0.1000000000D+01
Atom C2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -0.992886712345
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -0.992886712345
0.3827000000D+00 0.1000000000D+01
Atom C2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -0.992886712345
0.1209000000D+00 0.1000000000D+01
Atom C2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -0.992886712345
0.1097000000D+01 0.1000000000D+01
Atom C2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -0.992886712345
0.3180000000D+00 0.1000000000D+01
Atom C2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -0.992886712345
0.7610000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 0.000000000000 1.770880095692 -2.120172618162
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 0.000000000000 1.770880095692 -2.120172618162
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 0.000000000000 1.770880095692 -2.120172618162
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 0.000000000000 1.770880095692 -2.120172618162
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 0.000000000000 1.770880095692 -2.120172618162
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 0.000000000000 1.770880095692 -2.120172618162
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 27 S 3 bf 75 - 75 0.000000000000 -1.770880095692 -2.120172618162
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 28 S 1 bf 76 - 76 0.000000000000 -1.770880095692 -2.120172618162
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 29 S 1 bf 77 - 77 0.000000000000 -1.770880095692 -2.120172618162
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 78 - 80 0.000000000000 -1.770880095692 -2.120172618162
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 81 - 83 0.000000000000 -1.770880095692 -2.120172618162
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 32 D 1 bf 84 - 88 0.000000000000 -1.770880095692 -2.120172618162
0.1057000000D+01 0.1000000000D+01
There are 43 symmetry adapted cartesian basis functions of A1 symmetry.
There are 10 symmetry adapted cartesian basis functions of A2 symmetry.
There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
There are 27 symmetry adapted cartesian basis functions of B2 symmetry.
There are 36 symmetry adapted basis functions of A1 symmetry.
There are 10 symmetry adapted basis functions of A2 symmetry.
There are 18 symmetry adapted basis functions of B1 symmetry.
There are 24 symmetry adapted basis functions of B2 symmetry.
88 basis functions, 138 primitive gaussians, 100 cartesian basis functions
8 alpha electrons 8 beta electrons
nuclear repulsion energy 31.3451521897 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= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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 Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.1
(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= 88 RedAO= T EigKep= 3.05D-03 NBF= 36 10 18 24
NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 36 10 18 24
Leave Link 302 at Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 02:04:18 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -113.994160553289
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
Virtual (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1)
(A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (B1)
(A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B1)
(A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1)
(A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (B1)
(A1) (B2) (A2) (B1) (B1) (A1) (A1) (B2) (B1) (A1)
(B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1)
(A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Mar 27 02:04:19 2019, MaxMem= 33554432 cpu: 0.2
(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=9709158.
IVT= 50074 IEndB= 50074 NGot= 33554432 MDV= 29563371
LenX= 29563371 LenY= 29552930
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= 3916 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.835662672608
DIIS: error= 4.82D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.835662672608 IErMin= 1 ErrMin= 4.82D-02
ErrMax= 4.82D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-01 BMatP= 1.99D-01
IDIUse=3 WtCom= 5.18D-01 WtEn= 4.82D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.513 Goal= None Shift= 0.000
GapD= 0.513 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.73D-03 MaxDP=3.97D-02 OVMax= 1.12D-01
Cycle 2 Pass 1 IDiag 1:
E= -113.892453761433 Delta-E= -0.056791088825 Rises=F Damp=F
DIIS: error= 2.31D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.892453761433 IErMin= 2 ErrMin= 2.31D-02
ErrMax= 2.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.99D-01
IDIUse=3 WtCom= 7.69D-01 WtEn= 2.31D-01
Coeff-Com: 0.205D+00 0.795D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.157D+00 0.843D+00
Gap= 0.590 Goal= None Shift= 0.000
RMSDP=1.51D-03 MaxDP=2.28D-02 DE=-5.68D-02 OVMax= 6.40D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.907010420320 Delta-E= -0.014556658888 Rises=F Damp=F
DIIS: error= 1.12D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.907010420320 IErMin= 3 ErrMin= 1.12D-02
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-03 BMatP= 3.04D-02
IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
Coeff-Com: -0.247D-01 0.314D+00 0.711D+00
Coeff-En: 0.000D+00 0.858D-01 0.914D+00
Coeff: -0.220D-01 0.288D+00 0.734D+00
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=4.15D-04 MaxDP=8.51D-03 DE=-1.46D-02 OVMax= 2.88D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.911662728408 Delta-E= -0.004652308088 Rises=F Damp=F
DIIS: error= 2.04D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.911662728408 IErMin= 4 ErrMin= 2.04D-03
ErrMax= 2.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 7.48D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.04D-02
Coeff-Com: -0.918D-02 0.403D-01 0.187D+00 0.782D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.899D-02 0.395D-01 0.183D+00 0.786D+00
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=8.11D-05 MaxDP=1.31D-03 DE=-4.65D-03 OVMax= 3.51D-03
Cycle 5 Pass 1 IDiag 1:
E= -113.911784983642 Delta-E= -0.000122255234 Rises=F Damp=F
DIIS: error= 4.88D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.911784983642 IErMin= 5 ErrMin= 4.88D-04
ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 1.52D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03
Coeff-Com: 0.274D-02-0.257D-01-0.763D-01-0.136D+00 0.124D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.273D-02-0.256D-01-0.759D-01-0.135D+00 0.123D+01
Gap= 0.560 Goal= None Shift= 0.000
RMSDP=4.20D-05 MaxDP=7.21D-04 DE=-1.22D-04 OVMax= 1.80D-03
Cycle 6 Pass 1 IDiag 1:
E= -113.911795349744 Delta-E= -0.000010366101 Rises=F Damp=F
DIIS: error= 1.09D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.911795349744 IErMin= 6 ErrMin= 1.09D-04
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-07 BMatP= 4.29D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
Coeff-Com: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.340D+00 0.134D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.306D-03 0.431D-02 0.149D-01-0.159D-01-0.339D+00 0.134D+01
Gap= 0.560 Goal= None Shift= 0.000
RMSDP=1.45D-05 MaxDP=2.50D-04 DE=-1.04D-05 OVMax= 7.20D-04
Cycle 7 Pass 1 IDiag 1:
E= -113.911796792426 Delta-E= -0.000001442682 Rises=F Damp=F
DIIS: error= 4.20D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.911796792426 IErMin= 7 ErrMin= 4.20D-05
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-08 BMatP= 5.33D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00
Coeff-Com: 0.159D+01
Coeff: -0.163D-03 0.106D-02 0.256D-02 0.873D-02 0.419D-01-0.648D+00
Coeff: 0.159D+01
Gap= 0.560 Goal= None Shift= 0.000
RMSDP=6.00D-06 MaxDP=8.98D-05 DE=-1.44D-06 OVMax= 3.81D-04
Cycle 8 Pass 1 IDiag 1:
E= -113.911797001366 Delta-E= -0.000000208940 Rises=F Damp=F
DIIS: error= 8.41D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.911797001366 IErMin= 8 ErrMin= 8.41D-06
ErrMax= 8.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-09 BMatP= 6.64D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00
Coeff-Com: -0.531D+00 0.139D+01
Coeff: 0.703D-04-0.657D-03-0.176D-02-0.384D-02 0.127D-01 0.134D+00
Coeff: -0.531D+00 0.139D+01
Gap= 0.560 Goal= None Shift= 0.000
RMSDP=8.50D-07 MaxDP=1.12D-05 DE=-2.09D-07 OVMax= 5.23D-05
Cycle 9 Pass 1 IDiag 1:
E= -113.911797006397 Delta-E= -0.000000005031 Rises=F Damp=F
DIIS: error= 1.44D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.911797006397 IErMin= 9 ErrMin= 1.44D-06
ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 2.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02
Coeff-Com: 0.668D-01-0.357D+00 0.130D+01
Coeff: -0.929D-05 0.106D-03 0.373D-03 0.536D-03-0.562D-02-0.507D-02
Coeff: 0.668D-01-0.357D+00 0.130D+01
Gap= 0.560 Goal= None Shift= 0.000
RMSDP=9.43D-08 MaxDP=2.31D-06 DE=-5.03D-09 OVMax= 6.51D-06
Cycle 10 Pass 1 IDiag 1:
E= -113.911797006515 Delta-E= -0.000000000118 Rises=F Damp=F
DIIS: error= 1.97D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -113.911797006515 IErMin=10 ErrMin= 1.97D-07
ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 6.93D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02
Coeff-Com: -0.219D-02 0.464D-01-0.297D+00 0.125D+01
Coeff: 0.170D-07-0.393D-05-0.351D-04-0.211D-05 0.802D-03-0.145D-02
Coeff: -0.219D-02 0.464D-01-0.297D+00 0.125D+01
Gap= 0.560 Goal= None Shift= 0.000
RMSDP=3.73D-08 MaxDP=7.47D-07 DE=-1.18D-10 OVMax= 9.78D-07
Cycle 11 Pass 1 IDiag 1:
E= -113.911797006517 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.06D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -113.911797006517 IErMin=11 ErrMin= 3.06D-08
ErrMax= 3.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-14 BMatP= 1.44D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03
Coeff-Com: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01
Coeff: 0.116D-06-0.125D-05-0.423D-06-0.115D-04-0.201D-04 0.418D-03
Coeff: -0.148D-02 0.245D-02 0.420D-02-0.155D+00 0.115D+01
Gap= 0.560 Goal= None Shift= 0.000
RMSDP=3.92D-09 MaxDP=5.58D-08 DE=-1.85D-12 OVMax= 1.20D-07
SCF Done: E(ROHF) = -113.911797007 A.U. after 11 cycles
NFock= 11 Conv=0.39D-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= 1.137257771394D+02 PE=-3.312148226142D+02 EE= 7.223209627860D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 02:04:22 2019, MaxMem= 33554432 cpu: 1.1
(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= 1.03D-01 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 2.01D-04
Largest core mixing into a valence orbital is 2.80D-05
Largest valence mixing into a core orbital is 2.01D-04
Largest core mixing into a valence orbital is 2.80D-05
Range of M.O.s used for correlation: 3 88
NBasis= 88 NAE= 8 NBE= 8 NFC= 2 NFV= 0
NROrb= 86 NOA= 6 NOB= 6 NVA= 80 NVB= 80
Singles contribution to E2= -0.9153574300D-15
Leave Link 801 at Wed Mar 27 02:04:23 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 6 LenV= 33161233
LASXX= 462403 LTotXX= 462403 LenRXX= 947067
LTotAB= 484664 MaxLAS= 2056260 LenRXY= 0
NonZer= 1409470 LenScr= 2621440 LnRSAI= 2056260
LnScr1= 3604480 LExtra= 0 Total= 9229247
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 6.
(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= 6 LenV= 33161233
LASXX= 462403 LTotXX= 462403 LenRXX= 880666
LTotAB= 418263 MaxLAS= 2056260 LenRXY= 0
NonZer= 1343069 LenScr= 2621440 LnRSAI= 2056260
LnScr1= 3604480 LExtra= 0 Total= 9162846
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 6.
(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 = 0.1336743369D-01 E2= -0.4731858482D-01
alpha-beta T2 = 0.8304173368D-01 E2= -0.3004955273D+00
beta-beta T2 = 0.1336743369D-01 E2= -0.4731858482D-01
ANorm= 0.1053459350D+01
E2 = -0.3951326969D+00 EUMP2 = -0.11430692970346D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11391179701D+03 E(PMP2)= -0.11430692970D+03
Leave Link 804 at Wed Mar 27 02:04:27 2019, MaxMem= 33554432 cpu: 2.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=9646782.
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= 3916 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= 102
NAB= 36 NAA= 15 NBB= 15.
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
MP4(R+Q)= 0.13188939D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.7888712D-02 conv= 1.00D-05.
RLE energy= -0.3869552829
E3= -0.48387141D-02 EROMP3= -0.11431176842D+03
E4(SDQ)= -0.68153216D-02 ROMP4(SDQ)= -0.11431858374D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.38678247 E(Corr)= -114.29857948
NORM(A)= 0.10505441D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 4.0903695D-01 conv= 1.00D-05.
RLE energy= -0.3880611726
DE(Corr)= -0.39128776 E(CORR)= -114.30308477 Delta=-4.51D-03
NORM(A)= 0.10509061D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.1832152D-01 conv= 1.00D-05.
RLE energy= -0.3950101825
DE(Corr)= -0.39428756 E(CORR)= -114.30608456 Delta=-3.00D-03
NORM(A)= 0.10540044D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.2857479D-01 conv= 1.00D-05.
RLE energy= -0.4064675654
DE(Corr)= -0.39732161 E(CORR)= -114.30911861 Delta=-3.03D-03
NORM(A)= 0.10631579D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 3.8964721D-02 conv= 1.00D-05.
RLE energy= -0.4043089751
DE(Corr)= -0.40637621 E(CORR)= -114.31817321 Delta=-9.05D-03
NORM(A)= 0.10613985D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.4330828D-02 conv= 1.00D-05.
RLE energy= -0.4053755308
DE(Corr)= -0.40451682 E(CORR)= -114.31631382 Delta= 1.86D-03
NORM(A)= 0.10625319D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 1.5314209D-03 conv= 1.00D-05.
RLE energy= -0.4053626108
DE(Corr)= -0.40536798 E(CORR)= -114.31716498 Delta=-8.51D-04
NORM(A)= 0.10625507D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 6.8752264D-04 conv= 1.00D-05.
RLE energy= -0.4053663272
DE(Corr)= -0.40536968 E(CORR)= -114.31716669 Delta=-1.71D-06
NORM(A)= 0.10625497D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.3853632D-04 conv= 1.00D-05.
RLE energy= -0.4053652050
DE(Corr)= -0.40536361 E(CORR)= -114.31716062 Delta= 6.07D-06
NORM(A)= 0.10625502D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 8.0679571D-05 conv= 1.00D-05.
RLE energy= -0.4053649444
DE(Corr)= -0.40536474 E(CORR)= -114.31716174 Delta=-1.12D-06
NORM(A)= 0.10625506D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 2.9527855D-05 conv= 1.00D-05.
RLE energy= -0.4053650688
DE(Corr)= -0.40536488 E(CORR)= -114.31716188 Delta=-1.41D-07
NORM(A)= 0.10625507D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 8.8155023D-06 conv= 1.00D-05.
RLE energy= -0.4053651132
DE(Corr)= -0.40536507 E(CORR)= -114.31716207 Delta=-1.90D-07
NORM(A)= 0.10625508D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 102
NAB= 36 NAA= 15 NBB= 15.
Norm of the A-vectors is 4.3624174D-06 conv= 1.00D-05.
RLE energy= -0.4053650994
DE(Corr)= -0.40536509 E(CORR)= -114.31716210 Delta=-2.30D-08
NORM(A)= 0.10625509D+01
CI/CC converged in 13 iterations to DelEn=-2.30D-08 Conv= 1.00D-07 ErrA1= 4.36D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 9 9 -0.107808D+00
Largest amplitude= 1.08D-01
Time for triples= 111.20 seconds.
T4(CCSD)= -0.17549447D-01
T5(CCSD)= 0.10373951D-02
CCSD(T)= -0.11433367415D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 02:24:14 2019, MaxMem= 33554432 cpu: 127.2
(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) (A1) (A1) (B2) (A1) (B1) (B2)
Virtual (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1)
(A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (B1)
(A1) (B2) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1)
(B1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1)
(A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1)
(A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (B1) (B2)
(A2) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A2) (A1)
(B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066
Alpha occ. eigenvalues -- -0.65283 -0.53805 -0.43992
Alpha virt. eigenvalues -- 0.12037 0.14673 0.20718 0.26896 0.44002
Alpha virt. eigenvalues -- 0.44392 0.45680 0.58709 0.61775 0.68437
Alpha virt. eigenvalues -- 0.70541 0.74441 0.86487 0.89366 0.94379
Alpha virt. eigenvalues -- 1.01856 1.07030 1.17451 1.20129 1.22132
Alpha virt. eigenvalues -- 1.33512 1.34046 1.46715 1.64489 1.78421
Alpha virt. eigenvalues -- 1.95001 2.00985 2.17428 2.30533 2.31098
Alpha virt. eigenvalues -- 2.34516 2.49298 2.63317 2.84666 2.87574
Alpha virt. eigenvalues -- 2.93064 3.01524 3.11700 3.17060 3.21416
Alpha virt. eigenvalues -- 3.27098 3.42556 3.46245 3.50556 3.60247
Alpha virt. eigenvalues -- 3.60905 3.62476 3.69586 3.90026 4.02097
Alpha virt. eigenvalues -- 4.13420 4.17189 4.19996 4.24581 4.42872
Alpha virt. eigenvalues -- 4.51735 4.76767 4.76832 4.89550 5.01957
Alpha virt. eigenvalues -- 5.04211 5.04629 5.34635 5.39878 5.59650
Alpha virt. eigenvalues -- 5.66385 5.66941 6.05662 6.12804 6.28580
Alpha virt. eigenvalues -- 6.63171 6.63282 6.85807 6.89109 7.28940
Alpha virt. eigenvalues -- 7.40767 7.52362 7.53081 10.99770 13.50511
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O
Eigenvalues -- -20.57535 -11.34079 -1.40839 -0.86643 -0.69066
1 1 O 1S 0.97674 -0.00049 -0.18811 0.08251 0.00000
2 2S -0.00916 -0.00022 0.45110 -0.21205 0.00000
3 3S 0.04352 0.00023 0.12138 -0.06130 0.00000
4 4S 0.00193 -0.00023 0.22633 -0.19262 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.19468
7 5PZ -0.00194 -0.00040 -0.07761 -0.08598 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.24832
10 6PZ 0.00215 0.00034 -0.09840 -0.10025 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.14542
13 7PZ -0.00003 -0.00019 -0.01382 -0.05484 0.00000
14 8D 0 0.00017 -0.00002 0.00828 0.00292 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00785
17 8D+2 -0.00012 0.00003 -0.00031 0.00008 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00068 -0.00027 0.01762 0.00464 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.01878
22 9D+2 -0.00016 -0.00005 0.00028 0.00226 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00011 -0.00002 -0.00487 -0.00074 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00500
27 10F+2 -0.00001 0.00004 -0.00041 -0.00032 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00116
31 2 C 1S 0.00007 0.97883 -0.10463 -0.15097 0.00000
32 2S 0.00100 -0.00761 0.23558 0.38379 0.00000
33 3S 0.00011 0.04087 0.05210 0.08823 0.00000
34 4S -0.00103 0.00309 0.06248 0.15204 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.21933
37 5PZ 0.00023 0.00013 0.10254 -0.09763 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.27194
40 6PZ 0.00258 0.00096 0.07836 -0.11578 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.08236
43 7PZ -0.00030 -0.00035 0.00441 -0.05089 0.00000
44 8D 0 0.00048 0.00070 0.01974 -0.00114 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00153
47 8D+2 0.00001 -0.00047 -0.00273 -0.01179 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00115 0.00032 0.01789 -0.00281 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00612
52 9D+2 0.00063 0.00006 -0.00737 -0.01043 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00007 0.00073 0.00941 0.00373 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00761
57 10F+2 -0.00013 0.00046 0.00562 0.00459 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00038
61 3 H 1S 0.00008 0.00008 0.01406 0.10433 0.10497
62 2S 0.00091 0.00046 -0.00867 0.14249 0.15815
63 3S 0.00002 -0.00064 -0.00390 0.01976 0.05132
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY -0.00008 0.00024 0.00054 -0.00982 -0.00706
66 4PZ 0.00001 -0.00019 0.00034 0.00449 0.00794
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY -0.00012 -0.00012 0.01004 -0.01063 -0.00756
69 5PZ 0.00041 0.00013 -0.00473 0.00445 0.00625
70 6D 0 -0.00004 0.00005 0.00081 -0.00060 0.00101
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00003 0.00024 0.00123 -0.00170 -0.00370
73 6D+2 0.00002 0.00009 0.00137 -0.00165 -0.00108
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00008 0.00008 0.01406 0.10433 -0.10497
76 2S 0.00091 0.00046 -0.00867 0.14249 -0.15815
77 3S 0.00002 -0.00064 -0.00390 0.01976 -0.05132
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00008 -0.00024 -0.00054 0.00982 -0.00706
80 4PZ 0.00001 -0.00019 0.00034 0.00449 -0.00794
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00012 0.00012 -0.01004 0.01063 -0.00756
83 5PZ 0.00041 0.00013 -0.00473 0.00445 -0.00625
84 6D 0 -0.00004 0.00005 0.00081 -0.00060 -0.00101
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00003 -0.00024 -0.00123 0.00170 -0.00370
87 6D+2 0.00002 0.00009 0.00137 -0.00165 0.00108
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1)--O (B1)--O (B2)--O (B1)--V (A1)--V
Eigenvalues -- -0.65283 -0.53805 -0.43992 0.12037 0.14673
1 1 O 1S -0.06381 0.00000 0.00000 0.00000 -0.00051
2 2S 0.17153 0.00000 0.00000 0.00000 0.00481
3 3S 0.05353 0.00000 0.00000 0.00000 0.00243
4 4S 0.20115 0.00000 0.00000 0.00000 -0.14075
5 5PX 0.00000 0.27369 0.00000 -0.21161 0.00000
6 5PY 0.00000 0.00000 0.30359 0.00000 0.00000
7 5PZ 0.28717 0.00000 0.00000 0.00000 0.03049
8 6PX 0.00000 0.35475 0.00000 -0.23741 0.00000
9 6PY 0.00000 0.00000 0.38456 0.00000 0.00000
10 6PZ 0.35536 0.00000 0.00000 0.00000 0.04557
11 7PX 0.00000 0.24941 0.00000 -0.50854 0.00000
12 7PY 0.00000 0.00000 0.32609 0.00000 0.00000
13 7PZ 0.22419 0.00000 0.00000 0.00000 0.15773
14 8D 0 -0.01179 0.00000 0.00000 0.00000 0.00019
15 8D+1 0.00000 -0.01038 0.00000 -0.00455 0.00000
16 8D-1 0.00000 0.00000 -0.00289 0.00000 0.00000
17 8D+2 -0.00051 0.00000 0.00000 0.00000 -0.00015
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.03167 0.00000 0.00000 0.00000 -0.00242
20 9D+1 0.00000 -0.03198 0.00000 0.00214 0.00000
21 9D-1 0.00000 0.00000 -0.01378 0.00000 0.00000
22 9D+2 -0.00092 0.00000 0.00000 0.00000 0.00863
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00626 0.00000 0.00000 0.00000 -0.00003
25 10F+1 0.00000 0.00602 0.00000 0.00034 0.00000
26 10F-1 0.00000 0.00000 0.00255 0.00000 0.00000
27 10F+2 0.00118 0.00000 0.00000 0.00000 -0.00094
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00161 0.00000 -0.00102 0.00000
30 10F-3 0.00000 0.00000 0.00158 0.00000 0.00000
31 2 C 1S 0.01999 0.00000 0.00000 0.00000 -0.06670
32 2S -0.04661 0.00000 0.00000 0.00000 0.22698
33 3S -0.01647 0.00000 0.00000 0.00000 0.04366
34 4S 0.07844 0.00000 0.00000 0.00000 2.85980
35 5PX 0.00000 0.17720 0.00000 0.20818 0.00000
36 5PY 0.00000 0.00000 -0.10730 0.00000 0.00000
37 5PZ -0.20779 0.00000 0.00000 0.00000 -0.08659
38 6PX 0.00000 0.24073 0.00000 0.26037 0.00000
39 6PY 0.00000 0.00000 -0.10871 0.00000 0.00000
40 6PZ -0.21099 0.00000 0.00000 0.00000 -0.22199
41 7PX 0.00000 0.13874 0.00000 0.73534 0.00000
42 7PY 0.00000 0.00000 -0.00327 0.00000 0.00000
43 7PZ -0.01469 0.00000 0.00000 0.00000 -0.67306
44 8D 0 -0.01597 0.00000 0.00000 0.00000 -0.00386
45 8D+1 0.00000 0.02208 0.00000 -0.01781 0.00000
46 8D-1 0.00000 0.00000 0.03493 0.00000 0.00000
47 8D+2 -0.00525 0.00000 0.00000 0.00000 0.00195
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00396 0.00000 0.00000 0.00000 0.03858
50 9D+1 0.00000 0.04075 0.00000 -0.03396 0.00000
51 9D-1 0.00000 0.00000 0.02927 0.00000 0.00000
52 9D+2 -0.00383 0.00000 0.00000 0.00000 -0.13001
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00442 0.00000 0.00000 0.00000 0.00843
55 10F+1 0.00000 0.00970 0.00000 -0.00119 0.00000
56 10F-1 0.00000 0.00000 0.00823 0.00000 0.00000
57 10F+2 -0.00140 0.00000 0.00000 0.00000 0.01329
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00029 0.00000 0.00009 0.00000
60 10F-3 0.00000 0.00000 -0.00085 0.00000 0.00000
61 3 H 1S 0.05826 0.00000 -0.10579 0.00000 -0.01374
62 2S 0.09724 0.00000 -0.23912 0.00000 -0.21523
63 3S 0.03682 0.00000 -0.15147 0.00000 -1.74219
64 4PX 0.00000 0.00352 0.00000 0.00807 0.00000
65 4PY -0.00637 0.00000 0.00669 0.00000 -0.01904
66 4PZ 0.00227 0.00000 -0.00412 0.00000 0.00624
67 5PX 0.00000 0.00719 0.00000 0.02752 0.00000
68 5PY -0.01525 0.00000 0.02277 0.00000 0.16586
69 5PZ -0.00046 0.00000 -0.01429 0.00000 -0.08347
70 6D 0 -0.00195 0.00000 0.00129 0.00000 -0.00040
71 6D+1 0.00000 0.00089 0.00000 0.00100 0.00000
72 6D-1 -0.00151 0.00000 0.00244 0.00000 0.00674
73 6D+2 -0.00192 0.00000 0.00186 0.00000 0.00839
74 6D-2 0.00000 -0.00121 0.00000 -0.00346 0.00000
75 4 H 1S 0.05826 0.00000 0.10579 0.00000 -0.01374
76 2S 0.09724 0.00000 0.23912 0.00000 -0.21523
77 3S 0.03682 0.00000 0.15147 0.00000 -1.74219
78 4PX 0.00000 0.00352 0.00000 0.00807 0.00000
79 4PY 0.00637 0.00000 0.00669 0.00000 0.01904
80 4PZ 0.00227 0.00000 0.00412 0.00000 0.00624
81 5PX 0.00000 0.00719 0.00000 0.02752 0.00000
82 5PY 0.01525 0.00000 0.02277 0.00000 -0.16586
83 5PZ -0.00046 0.00000 0.01429 0.00000 -0.08347
84 6D 0 -0.00195 0.00000 -0.00129 0.00000 -0.00040
85 6D+1 0.00000 0.00089 0.00000 0.00100 0.00000
86 6D-1 0.00151 0.00000 0.00244 0.00000 -0.00674
87 6D+2 -0.00192 0.00000 -0.00186 0.00000 0.00839
88 6D-2 0.00000 0.00121 0.00000 0.00346 0.00000
11 12 13 14 15
(B2)--V (A1)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 0.20718 0.26896 0.44002 0.44392 0.45680
1 1 O 1S 0.00000 -0.07584 0.02964 0.00000 0.00000
2 2S 0.00000 0.09511 -0.03927 0.00000 0.00000
3 3S 0.00000 0.03569 -0.00834 0.00000 0.00000
4 4S 0.00000 2.60042 -0.83637 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.02125 0.00000
6 5PY 0.04862 0.00000 0.00000 0.00000 -0.13197
7 5PZ 0.00000 -0.01447 -0.00532 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.03326 0.00000
9 6PY 0.03168 0.00000 0.00000 0.00000 -0.10300
10 6PZ 0.00000 -0.23042 0.03235 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.03396 0.00000
12 7PY 0.33963 0.00000 0.00000 0.00000 -0.33986
13 7PZ 0.00000 -0.77724 0.58273 0.00000 0.00000
14 8D 0 0.00000 -0.00091 0.00333 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00754 0.00000
16 8D-1 0.00690 0.00000 0.00000 0.00000 0.00599
17 8D+2 0.00000 -0.00149 -0.00234 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.10978 -0.07968 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.02726 0.00000
21 9D-1 -0.01022 0.00000 0.00000 0.00000 -0.04188
22 9D+2 0.00000 0.00963 0.03807 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.01168 0.00973 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000
26 10F-1 -0.00092 0.00000 0.00000 0.00000 -0.00282
27 10F+2 0.00000 -0.00056 -0.00109 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00042 0.00000
30 10F-3 0.00027 0.00000 0.00000 0.00000 0.00062
31 2 C 1S 0.00000 0.01005 -0.00020 0.00000 0.00000
32 2S 0.00000 -0.09015 0.05558 0.00000 0.00000
33 3S 0.00000 0.00462 -0.05202 0.00000 0.00000
34 4S 0.00000 -1.38143 3.76970 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 -0.25033 0.00000
36 5PY -0.15934 0.00000 0.00000 0.00000 -0.09390
37 5PZ 0.00000 0.02026 -0.01014 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 -0.87431 0.00000
39 6PY -0.28543 0.00000 0.00000 0.00000 0.68256
40 6PZ 0.00000 -0.58057 0.00373 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 1.24870 0.00000
42 7PY -1.59967 0.00000 0.00000 0.00000 3.67716
43 7PZ 0.00000 -2.09212 -0.83829 0.00000 0.00000
44 8D 0 0.00000 0.00942 0.01976 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 -0.00337 0.00000
46 8D-1 0.00633 0.00000 0.00000 0.00000 -0.00274
47 8D+2 0.00000 -0.00126 0.00998 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.37706 0.01469 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 -0.03146 0.00000
51 9D-1 0.00288 0.00000 0.00000 0.00000 -0.91835
52 9D+2 0.00000 -0.16526 -0.18401 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.03695 0.04848 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 -0.00013 0.00000
56 10F-1 0.00131 0.00000 0.00000 0.00000 0.01597
57 10F+2 0.00000 0.02346 0.05763 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 -0.01052 0.00000
60 10F-3 0.00105 0.00000 0.00000 0.00000 -0.06619
61 3 H 1S -0.00345 0.01257 -0.05323 0.00000 -0.00007
62 2S -0.11749 -0.34350 -1.47203 0.00000 -1.89690
63 3S 2.36352 -0.21353 -0.54520 0.00000 -1.79645
64 4PX 0.00000 0.00000 0.00000 0.01161 0.00000
65 4PY 0.01852 0.00190 0.02063 0.00000 0.02181
66 4PZ -0.01939 -0.01217 -0.01037 0.00000 -0.00884
67 5PX 0.00000 0.00000 0.00000 -0.11072 0.00000
68 5PY -0.07496 0.07660 0.12714 0.00000 0.51938
69 5PZ 0.08878 -0.12402 -0.20322 0.00000 -0.24875
70 6D 0 0.00169 -0.00257 -0.00550 0.00000 0.01204
71 6D+1 0.00000 0.00000 0.00000 -0.00062 0.00000
72 6D-1 -0.00375 0.01461 0.02223 0.00000 0.03662
73 6D+2 -0.00252 0.00268 0.01487 0.00000 0.02217
74 6D-2 0.00000 0.00000 0.00000 0.00139 0.00000
75 4 H 1S 0.00345 0.01257 -0.05323 0.00000 0.00007
76 2S 0.11749 -0.34350 -1.47203 0.00000 1.89690
77 3S -2.36352 -0.21353 -0.54520 0.00000 1.79645
78 4PX 0.00000 0.00000 0.00000 0.01161 0.00000
79 4PY 0.01852 -0.00190 -0.02063 0.00000 0.02181
80 4PZ 0.01939 -0.01217 -0.01037 0.00000 0.00884
81 5PX 0.00000 0.00000 0.00000 -0.11072 0.00000
82 5PY -0.07496 -0.07660 -0.12714 0.00000 0.51938
83 5PZ -0.08878 -0.12402 -0.20322 0.00000 0.24875
84 6D 0 -0.00169 -0.00257 -0.00550 0.00000 -0.01204
85 6D+1 0.00000 0.00000 0.00000 -0.00062 0.00000
86 6D-1 -0.00375 -0.01461 -0.02223 0.00000 0.03662
87 6D+2 0.00252 0.00268 0.01487 0.00000 -0.02217
88 6D-2 0.00000 0.00000 0.00000 -0.00139 0.00000
16 17 18 19 20
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.58709 0.61775 0.68437 0.70541 0.74441
1 1 O 1S 0.00645 0.00000 -0.00413 0.00000 0.06447
2 2S 0.04295 0.00000 0.03207 0.00000 -0.17735
3 3S 0.01353 0.00000 -0.02755 0.00000 -0.04507
4 4S -0.91990 0.00000 2.56442 0.00000 0.37219
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.06708 0.00000 0.00000 0.00000
7 5PZ -0.04380 0.00000 0.22976 0.00000 0.11546
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.11298 0.00000 0.00000 0.00000
10 6PZ -0.00036 0.00000 0.16151 0.00000 -0.06922
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.25831 0.00000 0.00000 0.00000
13 7PZ 0.50910 0.00000 -1.80974 0.00000 1.16269
14 8D 0 0.00001 0.00000 -0.02839 0.00000 0.03513
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.01384 0.00000 0.00000 0.00000
17 8D+2 -0.00549 0.00000 -0.00047 0.00000 0.00105
18 8D-2 0.00000 0.00000 0.00000 0.00371 0.00000
19 9D 0 -0.06040 0.00000 0.24169 0.00000 0.01550
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.02682 0.00000 0.00000 0.00000
22 9D+2 0.02866 0.00000 0.00463 0.00000 -0.00759
23 9D-2 0.00000 0.00000 0.00000 0.04277 0.00000
24 10F 0 0.00571 0.00000 -0.02024 0.00000 0.00625
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00212 0.00000 0.00000 0.00000
27 10F+2 -0.00079 0.00000 0.00345 0.00000 -0.00057
28 10F-2 0.00000 0.00000 0.00000 0.00022 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 -0.00056 0.00000 0.00000 0.00000
31 2 C 1S 0.13837 0.00000 -0.03794 0.00000 -0.06439
32 2S -0.29639 0.00000 -0.19654 0.00000 0.44517
33 3S -0.16957 0.00000 -0.07369 0.00000 0.20372
34 4S 6.15232 0.00000 -0.38715 0.00000 -0.61276
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.30125 0.00000 0.00000 0.00000
37 5PZ 0.15674 0.00000 0.07877 0.00000 0.24013
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 -0.03282 0.00000 0.00000 0.00000
40 6PZ -0.13865 0.00000 -1.42231 0.00000 1.01530
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 -1.34828 0.00000 0.00000 0.00000
43 7PZ -1.29151 0.00000 -1.29903 0.00000 -0.95503
44 8D 0 0.00594 0.00000 -0.08452 0.00000 -0.00279
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.04045 0.00000 0.00000 0.00000
47 8D+2 -0.03775 0.00000 -0.03751 0.00000 0.02425
48 8D-2 0.00000 0.00000 0.00000 -0.00220 0.00000
49 9D 0 0.09981 0.00000 -0.75780 0.00000 -0.49486
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.61386 0.00000 0.00000 0.00000
52 9D+2 -0.70858 0.00000 -0.21630 0.00000 0.16186
53 9D-2 0.00000 0.00000 0.00000 0.52330 0.00000
54 10F 0 0.06521 0.00000 -0.03485 0.00000 -0.07473
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00681 0.00000 0.00000 0.00000
57 10F+2 0.08677 0.00000 0.06587 0.00000 -0.04256
58 10F-2 0.00000 0.00000 0.00000 0.01606 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.03581 0.00000 0.00000 0.00000
61 3 H 1S 0.10801 -0.09149 0.00460 0.00000 -0.00552
62 2S -0.98338 0.02407 -0.94621 0.00000 0.41536
63 3S -2.09573 1.66947 -0.22691 0.00000 -0.07121
64 4PX 0.00000 0.00000 0.00000 -0.03793 0.00000
65 4PY -0.00641 0.00709 0.00195 0.00000 -0.01877
66 4PZ -0.00359 -0.01231 -0.02385 0.00000 0.00133
67 5PX 0.00000 0.00000 0.00000 0.42508 0.00000
68 5PY 0.79477 -0.44081 0.49798 0.00000 -0.16322
69 5PZ -0.42844 0.44527 -0.02826 0.00000 0.24381
70 6D 0 0.00012 0.00197 0.00839 0.00000 -0.00900
71 6D+1 0.00000 0.00000 0.00000 -0.00509 0.00000
72 6D-1 0.04025 -0.02875 0.03517 0.00000 -0.02705
73 6D+2 0.04271 -0.01445 0.03833 0.00000 -0.02681
74 6D-2 0.00000 0.00000 0.00000 0.00809 0.00000
75 4 H 1S 0.10801 0.09149 0.00460 0.00000 -0.00552
76 2S -0.98338 -0.02407 -0.94621 0.00000 0.41536
77 3S -2.09573 -1.66947 -0.22691 0.00000 -0.07121
78 4PX 0.00000 0.00000 0.00000 0.03793 0.00000
79 4PY 0.00641 0.00709 -0.00195 0.00000 0.01877
80 4PZ -0.00359 0.01231 -0.02385 0.00000 0.00133
81 5PX 0.00000 0.00000 0.00000 -0.42508 0.00000
82 5PY -0.79477 -0.44081 -0.49798 0.00000 0.16322
83 5PZ -0.42844 -0.44527 -0.02826 0.00000 0.24381
84 6D 0 0.00012 -0.00197 0.00839 0.00000 -0.00900
85 6D+1 0.00000 0.00000 0.00000 0.00509 0.00000
86 6D-1 -0.04025 -0.02875 -0.03517 0.00000 0.02705
87 6D+2 0.04271 0.01445 0.03833 0.00000 -0.02681
88 6D-2 0.00000 0.00000 0.00000 0.00809 0.00000
21 22 23 24 25
(B1)--V (B2)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 0.86487 0.89366 0.94379 1.01856 1.07030
1 1 O 1S 0.00000 0.00000 0.00000 0.00031 0.00000
2 2S 0.00000 0.00000 0.00000 -0.11494 0.00000
3 3S 0.00000 0.00000 0.00000 -0.02173 0.00000
4 4S 0.00000 0.00000 0.00000 -0.04238 0.00000
5 5PX -0.24270 0.00000 -0.06963 0.00000 0.00000
6 5PY 0.00000 -0.17195 0.00000 0.00000 0.05486
7 5PZ 0.00000 0.00000 0.00000 -0.01168 0.00000
8 6PX -0.71627 0.00000 -0.16124 0.00000 0.00000
9 6PY 0.00000 -0.51544 0.00000 0.00000 0.28300
10 6PZ 0.00000 0.00000 0.00000 -0.01606 0.00000
11 7PX 1.66475 0.00000 -0.78995 0.00000 0.00000
12 7PY 0.00000 2.01048 0.00000 0.00000 -0.99008
13 7PZ 0.00000 0.00000 0.00000 0.22227 0.00000
14 8D 0 0.00000 0.00000 0.00000 -0.00383 0.00000
15 8D+1 0.02367 0.00000 -0.02428 0.00000 0.00000
16 8D-1 0.00000 0.03198 0.00000 0.00000 -0.00979
17 8D+2 0.00000 0.00000 0.00000 -0.00708 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.01961 0.00000
20 9D+1 -0.09599 0.00000 0.03525 0.00000 0.00000
21 9D-1 0.00000 -0.12986 0.00000 0.00000 -0.00836
22 9D+2 0.00000 0.00000 0.00000 -0.12943 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00142 0.00000
25 10F+1 0.01711 0.00000 -0.01129 0.00000 0.00000
26 10F-1 0.00000 0.01731 0.00000 0.00000 0.00834
27 10F+2 0.00000 0.00000 0.00000 0.00439 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00044 0.00000 0.00101 0.00000 0.00000
30 10F-3 0.00000 -0.00022 0.00000 0.00000 0.00333
31 2 C 1S 0.00000 0.00000 0.00000 -0.00865 0.00000
32 2S 0.00000 0.00000 0.00000 0.07034 0.00000
33 3S 0.00000 0.00000 0.00000 -0.08021 0.00000
34 4S 0.00000 0.00000 0.00000 2.50709 0.00000
35 5PX 0.08870 0.00000 0.07025 0.00000 0.00000
36 5PY 0.00000 0.11761 0.00000 0.00000 0.05429
37 5PZ 0.00000 0.00000 0.00000 -0.03271 0.00000
38 6PX 0.04577 0.00000 0.30064 0.00000 0.00000
39 6PY 0.00000 0.68726 0.00000 0.00000 0.22797
40 6PZ 0.00000 0.00000 0.00000 -0.30353 0.00000
41 7PX -0.60176 0.00000 0.76985 0.00000 0.00000
42 7PY 0.00000 -1.84084 0.00000 0.00000 2.39364
43 7PZ 0.00000 0.00000 0.00000 -1.01176 0.00000
44 8D 0 0.00000 0.00000 0.00000 -0.01153 0.00000
45 8D+1 -0.00395 0.00000 -0.00662 0.00000 0.00000
46 8D-1 0.00000 -0.00041 0.00000 0.00000 0.00013
47 8D+2 0.00000 0.00000 0.00000 0.01766 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.14891 0.00000
50 9D+1 -0.48761 0.00000 0.83079 0.00000 0.00000
51 9D-1 0.00000 -1.15501 0.00000 0.00000 -0.11435
52 9D+2 0.00000 0.00000 0.00000 -1.36488 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.05433 0.00000
55 10F+1 -0.06751 0.00000 0.02929 0.00000 0.00000
56 10F-1 0.00000 -0.04455 0.00000 0.00000 -0.06706
57 10F+2 0.00000 0.00000 0.00000 0.06936 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.01876 0.00000 -0.01697 0.00000 0.00000
60 10F-3 0.00000 -0.03374 0.00000 0.00000 -0.03024
61 3 H 1S 0.00000 0.01206 0.00000 0.00120 0.00124
62 2S 0.00000 -0.85411 0.00000 -1.57687 -0.80882
63 3S 0.00000 1.17619 0.00000 -0.35344 -0.88589
64 4PX 0.01664 0.00000 0.04521 0.00000 0.00000
65 4PY 0.00000 0.01806 0.00000 0.04175 0.04698
66 4PZ 0.00000 -0.01420 0.00000 -0.04427 0.04005
67 5PX -0.20405 0.00000 -0.54394 0.00000 0.00000
68 5PY 0.00000 0.14484 0.00000 0.06714 -0.62068
69 5PZ 0.00000 -0.07048 0.00000 0.12984 -0.70861
70 6D 0 0.00000 0.01529 0.00000 -0.00716 -0.02705
71 6D+1 0.00132 0.00000 0.00687 0.00000 0.00000
72 6D-1 0.00000 0.01372 0.00000 0.02079 0.00647
73 6D+2 0.00000 0.00613 0.00000 0.00368 -0.00104
74 6D-2 0.01075 0.00000 -0.00055 0.00000 0.00000
75 4 H 1S 0.00000 -0.01206 0.00000 0.00120 -0.00124
76 2S 0.00000 0.85411 0.00000 -1.57687 0.80882
77 3S 0.00000 -1.17619 0.00000 -0.35344 0.88589
78 4PX 0.01664 0.00000 0.04521 0.00000 0.00000
79 4PY 0.00000 0.01806 0.00000 -0.04175 0.04698
80 4PZ 0.00000 0.01420 0.00000 -0.04427 -0.04005
81 5PX -0.20405 0.00000 -0.54394 0.00000 0.00000
82 5PY 0.00000 0.14484 0.00000 -0.06714 -0.62068
83 5PZ 0.00000 0.07048 0.00000 0.12984 0.70861
84 6D 0 0.00000 -0.01529 0.00000 -0.00716 0.02705
85 6D+1 0.00132 0.00000 0.00687 0.00000 0.00000
86 6D-1 0.00000 0.01372 0.00000 -0.02079 0.00647
87 6D+2 0.00000 -0.00613 0.00000 0.00368 0.00104
88 6D-2 -0.01075 0.00000 0.00055 0.00000 0.00000
26 27 28 29 30
(A2)--V (A1)--V (B1)--V (A1)--V (B2)--V
Eigenvalues -- 1.17451 1.20129 1.22132 1.33512 1.34046
1 1 O 1S 0.00000 0.06467 0.00000 0.01006 0.00000
2 2S 0.00000 -0.57653 0.00000 -0.37093 0.00000
3 3S 0.00000 -0.16623 0.00000 -0.10525 0.00000
4 4S 0.00000 3.00795 0.00000 4.89433 0.00000
5 5PX 0.00000 0.00000 -0.09800 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 -0.18101
7 5PZ 0.00000 0.14728 0.00000 -0.20208 0.00000
8 6PX 0.00000 0.00000 -0.39862 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.59379
10 6PZ 0.00000 -0.21984 0.00000 -1.15690 0.00000
11 7PX 0.00000 0.00000 -0.02820 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.10205
13 7PZ 0.00000 -1.26817 0.00000 -0.72898 0.00000
14 8D 0 0.00000 -0.00714 0.00000 -0.00880 0.00000
15 8D+1 0.00000 0.00000 -0.01597 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02326
17 8D+2 0.00000 -0.00976 0.00000 -0.00346 0.00000
18 8D-2 0.00491 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.18878 0.00000 0.00732 0.00000
20 9D+1 0.00000 0.00000 0.06318 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.03668
22 9D+2 0.00000 0.02591 0.00000 0.02471 0.00000
23 9D-2 0.20010 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.02454 0.00000 -0.00871 0.00000
25 10F+1 0.00000 0.00000 -0.01054 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00382
27 10F+2 0.00000 -0.00623 0.00000 -0.00248 0.00000
28 10F-2 -0.00555 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00336 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00066
31 2 C 1S 0.00000 -0.03878 0.00000 0.05005 0.00000
32 2S 0.00000 0.08957 0.00000 -0.11370 0.00000
33 3S 0.00000 0.06390 0.00000 0.05638 0.00000
34 4S 0.00000 -1.42429 0.00000 -1.62161 0.00000
35 5PX 0.00000 0.00000 -0.06731 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00006
37 5PZ 0.00000 0.20093 0.00000 -0.28194 0.00000
38 6PX 0.00000 0.00000 -0.37850 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.94019
40 6PZ 0.00000 -1.04094 0.00000 -2.07178 0.00000
41 7PX 0.00000 0.00000 -0.44975 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.76460
43 7PZ 0.00000 -0.09481 0.00000 -1.89159 0.00000
44 8D 0 0.00000 -0.08499 0.00000 -0.00022 0.00000
45 8D+1 0.00000 0.00000 -0.03185 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.02234
47 8D+2 0.00000 0.00712 0.00000 -0.01875 0.00000
48 8D-2 -0.03079 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -1.33199 0.00000 -1.53933 0.00000
50 9D+1 0.00000 0.00000 1.29166 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 2.10996
52 9D+2 0.00000 -0.93043 0.00000 -0.28745 0.00000
53 9D-2 1.36618 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.09367 0.00000 -0.13657 0.00000
55 10F+1 0.00000 0.00000 0.00716 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 -0.09643
57 10F+2 0.00000 0.05068 0.00000 0.03237 0.00000
58 10F-2 -0.07050 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.04846 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.05281
61 3 H 1S 0.00000 0.00467 0.00000 0.03084 -0.12759
62 2S 0.00000 -0.68619 0.00000 -0.89059 2.12621
63 3S 0.00000 0.13850 0.00000 -0.22245 -0.17693
64 4PX 0.06489 0.00000 -0.06683 0.00000 0.00000
65 4PY 0.00000 0.05379 0.00000 -0.02588 -0.03427
66 4PZ 0.00000 0.06631 0.00000 0.00048 0.06282
67 5PX -1.08385 0.00000 1.03014 0.00000 0.00000
68 5PY 0.00000 -0.24725 0.00000 0.49840 -0.51035
69 5PZ 0.00000 -1.22667 0.00000 -0.25435 -0.39127
70 6D 0 0.00000 -0.01180 0.00000 -0.02414 -0.01677
71 6D+1 -0.02682 0.00000 0.03387 0.00000 0.00000
72 6D-1 0.00000 0.04059 0.00000 0.02596 -0.01390
73 6D+2 0.00000 -0.00670 0.00000 0.01200 -0.03672
74 6D-2 0.05489 0.00000 -0.02608 0.00000 0.00000
75 4 H 1S 0.00000 0.00467 0.00000 0.03084 0.12759
76 2S 0.00000 -0.68619 0.00000 -0.89059 -2.12621
77 3S 0.00000 0.13850 0.00000 -0.22245 0.17693
78 4PX -0.06489 0.00000 -0.06683 0.00000 0.00000
79 4PY 0.00000 -0.05379 0.00000 0.02588 -0.03427
80 4PZ 0.00000 0.06631 0.00000 0.00048 -0.06282
81 5PX 1.08385 0.00000 1.03014 0.00000 0.00000
82 5PY 0.00000 0.24725 0.00000 -0.49840 -0.51035
83 5PZ 0.00000 -1.22667 0.00000 -0.25435 0.39127
84 6D 0 0.00000 -0.01180 0.00000 -0.02414 0.01677
85 6D+1 0.02682 0.00000 0.03387 0.00000 0.00000
86 6D-1 0.00000 -0.04059 0.00000 -0.02596 -0.01390
87 6D+2 0.00000 -0.00670 0.00000 0.01200 0.03672
88 6D-2 0.05489 0.00000 0.02608 0.00000 0.00000
31 32 33 34 35
(B2)--V (A1)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 1.46715 1.64489 1.78421 1.95001 2.00985
1 1 O 1S 0.00000 0.01999 0.00348 0.00000 -0.00448
2 2S 0.00000 -0.14289 -0.96120 0.00000 0.79186
3 3S 0.00000 -0.07972 -0.27988 0.00000 0.25852
4 4S 0.00000 0.23026 1.24987 0.00000 -1.81151
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.02964 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.06865 0.06559 0.00000 -0.03489
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -0.23208 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.13510 0.15398 0.00000 -0.01141
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.15504 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.23913 -0.41572 0.00000 0.64370
14 8D 0 0.00000 0.00014 -0.00348 0.00000 0.00456
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00279 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 -0.00190 -0.00564 0.00000 -0.01198
18 8D-2 0.00000 0.00000 0.00000 -0.01186 0.00000
19 9D 0 0.00000 0.33835 0.03613 0.00000 -0.04131
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.07389 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.14209 0.66284 0.00000 0.70077
23 9D-2 0.00000 0.00000 0.00000 1.02628 0.00000
24 10F 0 0.00000 -0.03750 -0.03265 0.00000 0.03321
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00397 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 -0.00404 -0.00060 0.00000 0.00120
28 10F-2 0.00000 0.00000 0.00000 0.00083 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 -0.00494 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.08037 -0.03486 0.00000 -0.03640
32 2S 0.00000 1.17409 -0.27838 0.00000 1.03306
33 3S 0.00000 0.56645 -0.12621 0.00000 0.54146
34 4S 0.00000 3.63234 -0.25177 0.00000 3.94868
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY -0.24623 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 -0.04521 0.14998 0.00000 -0.37215
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY -4.67869 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -1.93933 -0.22205 0.00000 -0.20891
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY -2.55582 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.80092 -0.60617 0.00000 -0.32482
44 8D 0 0.00000 -0.09178 -0.12406 0.00000 0.08607
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.06859 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.04998 -0.00297 0.00000 -0.07832
48 8D-2 0.00000 0.00000 0.00000 -0.02250 0.00000
49 9D 0 0.00000 0.61224 1.27221 0.00000 -0.89658
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 2.61126 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 -0.62483 0.22967 0.00000 -1.49698
53 9D-2 0.00000 0.00000 0.00000 -0.85257 0.00000
54 10F 0 0.00000 -0.11990 -0.11182 0.00000 0.14172
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 -0.07133 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.03777 0.07568 0.00000 0.16127
58 10F-2 0.00000 0.00000 0.00000 0.09206 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.14762 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00729 -0.21382 -0.01108 0.00000 0.16078
62 2S 4.76333 -1.83180 0.10497 0.00000 -2.21288
63 3S 1.59949 -1.17075 -0.08385 0.00000 -0.64939
64 4PX 0.00000 0.00000 0.00000 -0.03740 0.00000
65 4PY 0.02921 -0.12184 -0.00069 0.00000 -0.00983
66 4PZ -0.02467 0.03293 -0.02869 0.00000 0.06641
67 5PX 0.00000 0.00000 0.00000 0.50358 0.00000
68 5PY -2.54531 1.67722 0.30368 0.00000 0.46023
69 5PZ 1.58410 -0.52206 0.73694 0.00000 -1.09418
70 6D 0 -0.01566 0.02241 0.04635 0.00000 -0.01699
71 6D+1 0.00000 0.00000 0.00000 -0.02487 0.00000
72 6D-1 -0.12542 -0.00327 0.01650 0.00000 0.00751
73 6D+2 -0.09065 0.01641 0.01029 0.00000 -0.00116
74 6D-2 0.00000 0.00000 0.00000 -0.00700 0.00000
75 4 H 1S -0.00729 -0.21382 -0.01108 0.00000 0.16078
76 2S -4.76333 -1.83180 0.10497 0.00000 -2.21288
77 3S -1.59949 -1.17075 -0.08385 0.00000 -0.64939
78 4PX 0.00000 0.00000 0.00000 0.03740 0.00000
79 4PY 0.02921 0.12184 0.00069 0.00000 0.00983
80 4PZ 0.02467 0.03293 -0.02869 0.00000 0.06641
81 5PX 0.00000 0.00000 0.00000 -0.50358 0.00000
82 5PY -2.54531 -1.67722 -0.30368 0.00000 -0.46023
83 5PZ -1.58410 -0.52206 0.73694 0.00000 -1.09418
84 6D 0 0.01566 0.02241 0.04635 0.00000 -0.01699
85 6D+1 0.00000 0.00000 0.00000 0.02487 0.00000
86 6D-1 -0.12542 0.00327 -0.01650 0.00000 -0.00751
87 6D+2 0.09065 0.01641 0.01029 0.00000 -0.00116
88 6D-2 0.00000 0.00000 0.00000 -0.00700 0.00000
36 37 38 39 40
(B1)--V (B2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 2.17428 2.30533 2.31098 2.34516 2.49298
1 1 O 1S 0.00000 0.00000 0.01813 0.00000 0.00133
2 2S 0.00000 0.00000 -0.06598 0.00000 -0.31809
3 3S 0.00000 0.00000 -0.11042 0.00000 -0.08925
4 4S 0.00000 0.00000 4.50110 0.00000 -1.81649
5 5PX 0.02200 0.00000 0.00000 -0.01295 0.00000
6 5PY 0.00000 -0.04872 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.11209 0.00000 0.13785
8 6PX -0.00860 0.00000 0.00000 -0.05758 0.00000
9 6PY 0.00000 -0.07861 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.84788 0.00000 0.47432
11 7PX -0.80105 0.00000 0.00000 -0.40638 0.00000
12 7PY 0.00000 -0.74983 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -2.10380 0.00000 0.80930
14 8D 0 0.00000 0.00000 -0.01011 0.00000 0.00492
15 8D+1 -0.00386 0.00000 0.00000 -0.00094 0.00000
16 8D-1 0.00000 0.00197 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00147 0.00000 0.00216
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 1.33475 0.00000 -0.77051
20 9D+1 1.13509 0.00000 0.00000 0.54851 0.00000
21 9D-1 0.00000 1.12540 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.02170 0.00000 -0.34436
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.07535 0.00000 -0.00658
25 10F+1 -0.00252 0.00000 0.00000 -0.04018 0.00000
26 10F-1 0.00000 -0.00295 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00511 0.00000 -0.00583
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00144 0.00000 0.00000 0.00203 0.00000
30 10F-3 0.00000 0.00158 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.03366 0.00000 -0.05282
32 2S 0.00000 0.00000 -0.30532 0.00000 1.20318
33 3S 0.00000 0.00000 -0.04228 0.00000 0.66775
34 4S 0.00000 0.00000 0.16695 0.00000 2.55217
35 5PX 0.54453 0.00000 0.00000 -1.15005 0.00000
36 5PY 0.00000 0.24761 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.42634 0.00000 0.18164
38 6PX -0.09510 0.00000 0.00000 1.66407 0.00000
39 6PY 0.00000 -1.20081 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -4.50001 0.00000 0.43256
41 7PX 0.43985 0.00000 0.00000 -0.32260 0.00000
42 7PY 0.00000 -0.11944 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -1.12575 0.00000 -0.34981
44 8D 0 0.00000 0.00000 -0.00861 0.00000 -0.07906
45 8D+1 -0.13812 0.00000 0.00000 -0.11667 0.00000
46 8D-1 0.00000 0.01378 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.15579 0.00000 -0.15849
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -1.00123 0.00000 1.19334
50 9D+1 0.92542 0.00000 0.00000 0.38453 0.00000
51 9D-1 0.00000 1.74169 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.75764 0.00000 0.20818
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00332 0.00000 0.26954
55 10F+1 0.00730 0.00000 0.00000 -0.08697 0.00000
56 10F-1 0.00000 -0.06476 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.34151 0.00000 0.35558
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.02840 0.00000 0.00000 0.05541 0.00000
60 10F-3 0.00000 0.26056 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.46632 0.43137 0.00000 0.60994
62 2S 0.00000 2.29106 -2.77489 0.00000 -1.44844
63 3S 0.00000 -0.31958 -0.12231 0.00000 -0.30499
64 4PX 0.00895 0.00000 0.00000 0.02586 0.00000
65 4PY 0.00000 -0.06884 0.05660 0.00000 0.04992
66 4PZ 0.00000 0.09835 -0.09022 0.00000 -0.01980
67 5PX 0.13628 0.00000 0.00000 -0.13899 0.00000
68 5PY 0.00000 -0.67264 1.00579 0.00000 0.69647
69 5PZ 0.00000 0.14400 -0.53122 0.00000 0.15979
70 6D 0 0.00000 0.00717 0.00159 0.00000 0.00104
71 6D+1 0.07790 0.00000 0.00000 0.03386 0.00000
72 6D-1 0.00000 -0.06849 0.12403 0.00000 -0.00090
73 6D+2 0.00000 -0.01311 0.09106 0.00000 0.02957
74 6D-2 -0.00170 0.00000 0.00000 0.01566 0.00000
75 4 H 1S 0.00000 0.46632 0.43137 0.00000 0.60994
76 2S 0.00000 -2.29106 -2.77489 0.00000 -1.44844
77 3S 0.00000 0.31958 -0.12231 0.00000 -0.30499
78 4PX 0.00895 0.00000 0.00000 0.02586 0.00000
79 4PY 0.00000 -0.06884 -0.05660 0.00000 -0.04992
80 4PZ 0.00000 -0.09835 -0.09022 0.00000 -0.01980
81 5PX 0.13628 0.00000 0.00000 -0.13899 0.00000
82 5PY 0.00000 -0.67264 -1.00579 0.00000 -0.69647
83 5PZ 0.00000 -0.14400 -0.53122 0.00000 0.15979
84 6D 0 0.00000 -0.00717 0.00159 0.00000 0.00104
85 6D+1 0.07790 0.00000 0.00000 0.03386 0.00000
86 6D-1 0.00000 -0.06849 -0.12403 0.00000 0.00090
87 6D+2 0.00000 0.01311 0.09106 0.00000 0.02957
88 6D-2 0.00170 0.00000 0.00000 -0.01566 0.00000
41 42 43 44 45
(B2)--V (A1)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 2.63317 2.84666 2.87574 2.93064 3.01524
1 1 O 1S 0.00000 0.00674 0.00000 0.00000 0.00000
2 2S 0.00000 -0.04584 0.00000 0.00000 0.00000
3 3S 0.00000 -0.00525 0.00000 0.00000 0.00000
4 4S 0.00000 -1.19820 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.12779
6 5PY -0.02445 0.00000 -0.07017 0.00000 0.00000
7 5PZ 0.00000 0.02737 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08055
9 6PY -0.14649 0.00000 -0.01288 0.00000 0.00000
10 6PZ 0.00000 0.18442 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.03209
12 7PY -1.03497 0.00000 -0.71256 0.00000 0.00000
13 7PZ 0.00000 0.57980 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00678 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00503
16 8D-1 0.00082 0.00000 -0.00608 0.00000 0.00000
17 8D+2 0.00000 0.00137 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00205 0.00000
19 9D 0 0.00000 0.18085 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.23368
21 9D-1 0.72049 0.00000 0.61120 0.00000 0.00000
22 9D+2 0.00000 -0.32576 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.26053 0.00000
24 10F 0 0.00000 0.08888 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.04727
26 10F-1 -0.03739 0.00000 -0.02757 0.00000 0.00000
27 10F+2 0.00000 -0.02728 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.00160 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.02871
30 10F-3 -0.01189 0.00000 0.01945 0.00000 0.00000
31 2 C 1S 0.00000 0.06368 0.00000 0.00000 0.00000
32 2S 0.00000 -0.33021 0.00000 0.00000 0.00000
33 3S 0.00000 -0.36911 0.00000 0.00000 0.00000
34 4S 0.00000 -0.28314 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.07299
36 5PY 0.41739 0.00000 -1.04329 0.00000 0.00000
37 5PZ 0.00000 -0.85438 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.04686
39 6PY -0.36626 0.00000 5.26183 0.00000 0.00000
40 6PZ 0.00000 2.16288 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.24500
42 7PY 1.21730 0.00000 1.40113 0.00000 0.00000
43 7PZ 0.00000 0.11843 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.11705 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.36259
46 8D-1 -0.25326 0.00000 -0.21213 0.00000 0.00000
47 8D+2 0.00000 0.04051 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.68124 0.00000
49 9D 0 0.00000 0.42088 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.12404
51 9D-1 1.43912 0.00000 -0.90707 0.00000 0.00000
52 9D+2 0.00000 0.64605 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 -0.50896 0.00000
54 10F 0 0.00000 -0.45790 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.09234
56 10F-1 0.20958 0.00000 -0.01142 0.00000 0.00000
57 10F+2 0.00000 0.33816 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 -0.39767 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.76513
60 10F-3 -0.50662 0.00000 0.01304 0.00000 0.00000
61 3 H 1S 0.50008 0.15422 0.64502 0.00000 0.00000
62 2S -0.07793 0.97761 -4.31840 0.00000 0.00000
63 3S -0.41804 0.13230 -0.35416 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.26534 -0.20789
65 4PY -0.02073 0.00736 0.10980 0.00000 0.00000
66 4PZ 0.01345 -0.04535 0.03091 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 -0.09779 0.43310
68 5PY -0.20909 -0.42962 1.52270 0.00000 0.00000
69 5PZ -0.29037 0.43423 -1.36282 0.00000 0.00000
70 6D 0 0.12238 0.04752 0.01806 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.01246 -0.17240
72 6D-1 0.04685 0.00180 0.08639 0.00000 0.00000
73 6D+2 -0.11131 -0.16605 0.18603 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 -0.25264 0.02821
75 4 H 1S -0.50008 0.15422 -0.64502 0.00000 0.00000
76 2S 0.07793 0.97761 4.31840 0.00000 0.00000
77 3S 0.41804 0.13230 0.35416 0.00000 0.00000
78 4PX 0.00000 0.00000 0.00000 -0.26534 -0.20789
79 4PY -0.02073 -0.00736 0.10980 0.00000 0.00000
80 4PZ -0.01345 -0.04535 -0.03091 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.09779 0.43310
82 5PY -0.20909 0.42962 1.52270 0.00000 0.00000
83 5PZ 0.29037 0.43423 1.36282 0.00000 0.00000
84 6D 0 -0.12238 0.04752 -0.01806 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 -0.01246 -0.17240
86 6D-1 0.04685 -0.00180 0.08639 0.00000 0.00000
87 6D+2 0.11131 -0.16605 -0.18603 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 -0.25264 -0.02821
46 47 48 49 50
(B2)--V (A1)--V (B1)--V (A2)--V (B2)--V
Eigenvalues -- 3.11700 3.17060 3.21416 3.27098 3.42556
1 1 O 1S 0.00000 0.01920 0.00000 0.00000 0.00000
2 2S 0.00000 0.02689 0.00000 0.00000 0.00000
3 3S 0.00000 -0.03315 0.00000 0.00000 0.00000
4 4S 0.00000 0.35132 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.04962 0.00000 0.00000
6 5PY -0.07623 0.00000 0.00000 0.00000 -0.31471
7 5PZ 0.00000 0.02845 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.28223 0.00000 0.00000
9 6PY -0.21452 0.00000 0.00000 0.00000 0.01216
10 6PZ 0.00000 -0.17863 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.60697 0.00000 0.00000
12 7PY -0.29848 0.00000 0.00000 0.00000 -0.38772
13 7PZ 0.00000 -0.14730 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.01125 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00599 0.00000 0.00000
16 8D-1 0.00394 0.00000 0.00000 0.00000 -0.04832
17 8D+2 0.00000 -0.01875 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.02505 0.00000
19 9D 0 0.00000 0.07579 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.37600 0.00000 0.00000
21 9D-1 0.18513 0.00000 0.00000 0.00000 0.70962
22 9D+2 0.00000 -0.08385 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.09661 0.00000
24 10F 0 0.00000 -0.01418 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 -0.14362 0.00000 0.00000
26 10F-1 -0.11002 0.00000 0.00000 0.00000 0.02869
27 10F+2 0.00000 0.04178 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.07414 0.00000
29 10F+3 0.00000 0.00000 0.01688 0.00000 0.00000
30 10F-3 0.01762 0.00000 0.00000 0.00000 0.00834
31 2 C 1S 0.00000 0.02864 0.00000 0.00000 0.00000
32 2S 0.00000 -0.28710 0.00000 0.00000 0.00000
33 3S 0.00000 -0.02430 0.00000 0.00000 0.00000
34 4S 0.00000 -1.15819 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.01901 0.00000 0.00000
36 5PY -0.06207 0.00000 0.00000 0.00000 0.16621
37 5PZ 0.00000 0.06310 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.02900 0.00000 0.00000
39 6PY 0.09293 0.00000 0.00000 0.00000 -0.55806
40 6PZ 0.00000 -0.13860 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.17583 0.00000 0.00000
42 7PY -0.35539 0.00000 0.00000 0.00000 -0.23587
43 7PZ 0.00000 0.25813 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.04979 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 -0.81831 0.00000 0.00000
46 8D-1 -0.72378 0.00000 0.00000 0.00000 0.58143
47 8D+2 0.00000 -0.96908 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 -0.74500 0.00000
49 9D 0 0.00000 0.21834 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 1.33300 0.00000 0.00000
51 9D-1 1.20333 0.00000 0.00000 0.00000 0.37015
52 9D+2 0.00000 1.20628 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 1.06521 0.00000
54 10F 0 0.00000 -0.31274 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.60537 0.00000 0.00000
56 10F-1 0.35670 0.00000 0.00000 0.00000 0.73447
57 10F+2 0.00000 -0.35643 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 -0.82278 0.00000
59 10F+3 0.00000 0.00000 0.38259 0.00000 0.00000
60 10F-3 0.42257 0.00000 0.00000 0.00000 0.28176
61 3 H 1S 0.11778 0.11703 0.00000 0.00000 0.21295
62 2S 0.43376 0.71623 0.00000 0.00000 0.42198
63 3S 0.01277 0.13460 0.00000 0.00000 0.35250
64 4PX 0.00000 0.00000 0.05625 0.01793 0.00000
65 4PY -0.35557 -0.26068 0.00000 0.00000 0.10150
66 4PZ -0.05945 0.24163 0.00000 0.00000 -0.39954
67 5PX 0.00000 0.00000 0.30224 -0.58995 0.00000
68 5PY 0.32640 0.22450 0.00000 0.00000 -0.29702
69 5PZ -0.02656 0.13252 0.00000 0.00000 0.65573
70 6D 0 -0.10885 0.12747 0.00000 0.00000 0.03314
71 6D+1 0.00000 0.00000 -0.14620 -0.30555 0.00000
72 6D-1 0.01287 -0.06695 0.00000 0.00000 -0.07786
73 6D+2 -0.07964 -0.04338 0.00000 0.00000 0.00431
74 6D-2 0.00000 0.00000 -0.23424 -0.00147 0.00000
75 4 H 1S -0.11778 0.11703 0.00000 0.00000 -0.21295
76 2S -0.43376 0.71623 0.00000 0.00000 -0.42198
77 3S -0.01277 0.13460 0.00000 0.00000 -0.35250
78 4PX 0.00000 0.00000 0.05625 -0.01793 0.00000
79 4PY -0.35557 0.26068 0.00000 0.00000 0.10150
80 4PZ 0.05945 0.24163 0.00000 0.00000 0.39954
81 5PX 0.00000 0.00000 0.30224 0.58995 0.00000
82 5PY 0.32640 -0.22450 0.00000 0.00000 -0.29702
83 5PZ 0.02656 0.13252 0.00000 0.00000 -0.65573
84 6D 0 0.10885 0.12747 0.00000 0.00000 -0.03314
85 6D+1 0.00000 0.00000 -0.14620 0.30555 0.00000
86 6D-1 0.01287 0.06695 0.00000 0.00000 -0.07786
87 6D+2 0.07964 -0.04338 0.00000 0.00000 -0.00431
88 6D-2 0.00000 0.00000 0.23424 -0.00147 0.00000
51 52 53 54 55
(A1)--V (B1)--V (B2)--V (A1)--V (A2)--V
Eigenvalues -- 3.46245 3.50556 3.60247 3.60905 3.62476
1 1 O 1S -0.06193 0.00000 0.00000 0.00125 0.00000
2 2S -0.57487 0.00000 0.00000 -0.42091 0.00000
3 3S -0.21606 0.00000 0.00000 -0.19905 0.00000
4 4S -0.52047 0.00000 0.00000 -0.38198 0.00000
5 5PX 0.00000 -0.49080 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.04774 0.00000 0.00000
7 5PZ -0.39802 0.00000 0.00000 -0.12502 0.00000
8 6PX 0.00000 0.11931 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.10036 0.00000 0.00000
10 6PZ 0.59829 0.00000 0.00000 0.46958 0.00000
11 7PX 0.00000 -0.69316 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.15653 0.00000 0.00000
13 7PZ -0.50013 0.00000 0.00000 -0.18053 0.00000
14 8D 0 -0.07236 0.00000 0.00000 0.00061 0.00000
15 8D+1 0.00000 -0.04927 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.04431 0.00000 0.00000
17 8D+2 -0.00828 0.00000 0.00000 0.00009 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00187
19 9D 0 0.60315 0.00000 0.00000 0.15100 0.00000
20 9D+1 0.00000 0.89910 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.23466 0.00000 0.00000
22 9D+2 -0.09596 0.00000 0.00000 -0.22033 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.17842
24 10F 0 0.01413 0.00000 0.00000 0.02115 0.00000
25 10F+1 0.00000 0.02534 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.02288 0.00000 0.00000
27 10F+2 -0.01680 0.00000 0.00000 -0.06918 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.08587
29 10F+3 0.00000 -0.02200 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 -0.00945 0.00000 0.00000
31 2 C 1S 0.03134 0.00000 0.00000 -0.07691 0.00000
32 2S -0.29200 0.00000 0.00000 -0.02849 0.00000
33 3S -0.39820 0.00000 0.00000 0.17571 0.00000
34 4S 0.01277 0.00000 0.00000 0.75244 0.00000
35 5PX 0.00000 -0.23016 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.78440 0.00000 0.00000
37 5PZ -0.38463 0.00000 0.00000 -0.26955 0.00000
38 6PX 0.00000 0.83642 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 4.78708 0.00000 0.00000
40 6PZ 0.43542 0.00000 0.00000 0.39088 0.00000
41 7PX 0.00000 0.27134 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.83940 0.00000 0.00000
43 7PZ 0.65054 0.00000 0.00000 0.11979 0.00000
44 8D 0 -0.88123 0.00000 0.00000 -0.16317 0.00000
45 8D+1 0.00000 0.55456 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.05274 0.00000 0.00000
47 8D+2 0.01196 0.00000 0.00000 -0.24120 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 -0.15108
49 9D 0 1.63608 0.00000 0.00000 0.89229 0.00000
50 9D+1 0.00000 0.32157 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -2.31565 0.00000 0.00000
52 9D+2 0.58103 0.00000 0.00000 0.14132 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.06154
54 10F 0 0.37392 0.00000 0.00000 0.23814 0.00000
55 10F+1 0.00000 0.75768 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.45365 0.00000 0.00000
57 10F+2 -0.09942 0.00000 0.00000 0.59331 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.46197
59 10F+3 0.00000 -0.41511 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 -0.37807 0.00000 0.00000
61 3 H 1S 0.07652 0.00000 -0.43072 -0.51138 0.00000
62 2S 0.41603 0.00000 -3.54980 0.42149 0.00000
63 3S 0.13392 0.00000 -0.51063 -0.30939 0.00000
64 4PX 0.00000 0.06702 0.00000 0.00000 0.25936
65 4PY 0.18323 0.00000 -0.18831 -0.18078 0.00000
66 4PZ 0.19919 0.00000 -0.04695 0.12166 0.00000
67 5PX 0.00000 -0.24845 0.00000 0.00000 -0.26560
68 5PY 0.03099 0.00000 1.84028 0.30203 0.00000
69 5PZ 0.31468 0.00000 -0.88195 0.06170 0.00000
70 6D 0 0.25285 0.00000 0.26548 -0.19982 0.00000
71 6D+1 0.00000 -0.22163 0.00000 0.00000 0.49538
72 6D-1 -0.04840 0.00000 0.48944 0.02557 0.00000
73 6D+2 -0.04808 0.00000 -0.00903 0.43800 0.00000
74 6D-2 0.00000 -0.07110 0.00000 0.00000 0.41660
75 4 H 1S 0.07652 0.00000 0.43072 -0.51138 0.00000
76 2S 0.41603 0.00000 3.54980 0.42149 0.00000
77 3S 0.13392 0.00000 0.51063 -0.30939 0.00000
78 4PX 0.00000 0.06702 0.00000 0.00000 -0.25936
79 4PY -0.18323 0.00000 -0.18831 0.18078 0.00000
80 4PZ 0.19919 0.00000 0.04695 0.12166 0.00000
81 5PX 0.00000 -0.24845 0.00000 0.00000 0.26560
82 5PY -0.03099 0.00000 1.84028 -0.30203 0.00000
83 5PZ 0.31468 0.00000 0.88195 0.06170 0.00000
84 6D 0 0.25285 0.00000 -0.26548 -0.19982 0.00000
85 6D+1 0.00000 -0.22163 0.00000 0.00000 -0.49538
86 6D-1 0.04840 0.00000 0.48944 -0.02557 0.00000
87 6D+2 -0.04808 0.00000 0.00903 0.43800 0.00000
88 6D-2 0.00000 0.07110 0.00000 0.00000 0.41660
56 57 58 59 60
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
Eigenvalues -- 3.69586 3.90026 4.02097 4.13420 4.17189
1 1 O 1S 0.02804 0.00000 0.00000 0.00517 0.00000
2 2S -0.64849 0.00000 0.00000 0.04265 0.00000
3 3S -0.31261 0.00000 0.00000 -0.06224 0.00000
4 4S -1.57715 0.00000 0.00000 0.05850 0.00000
5 5PX 0.00000 0.00000 0.38211 0.00000 0.00000
6 5PY 0.00000 -0.42261 0.00000 0.00000 0.00000
7 5PZ 0.15257 0.00000 0.00000 -0.16616 0.00000
8 6PX 0.00000 0.00000 -0.23733 0.00000 0.00000
9 6PY 0.00000 0.29657 0.00000 0.00000 0.00000
10 6PZ 0.71370 0.00000 0.00000 -0.06470 0.00000
11 7PX 0.00000 0.00000 0.15234 0.00000 0.00000
12 7PY 0.00000 -0.47458 0.00000 0.00000 0.00000
13 7PZ 0.36932 0.00000 0.00000 0.05201 0.00000
14 8D 0 0.02593 0.00000 0.00000 -0.07501 0.00000
15 8D+1 0.00000 0.00000 0.04557 0.00000 0.00000
16 8D-1 0.00000 -0.02991 0.00000 0.00000 0.00000
17 8D+2 -0.01193 0.00000 0.00000 0.01167 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01930
19 9D 0 0.00485 0.00000 0.00000 0.16123 0.00000
20 9D+1 0.00000 0.00000 -0.16902 0.00000 0.00000
21 9D-1 0.00000 0.32598 0.00000 0.00000 0.00000
22 9D+2 0.12085 0.00000 0.00000 0.02164 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.16513
24 10F 0 0.15104 0.00000 0.00000 0.00286 0.00000
25 10F+1 0.00000 0.00000 0.04997 0.00000 0.00000
26 10F-1 0.00000 -0.01627 0.00000 0.00000 0.00000
27 10F+2 0.07281 0.00000 0.00000 0.03642 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 -0.10979
29 10F+3 0.00000 0.00000 -0.00534 0.00000 0.00000
30 10F-3 0.00000 -0.04524 0.00000 0.00000 0.00000
31 2 C 1S 0.00375 0.00000 0.00000 0.04909 0.00000
32 2S -0.38788 0.00000 0.00000 0.01021 0.00000
33 3S -0.37138 0.00000 0.00000 -0.12931 0.00000
34 4S -0.05774 0.00000 0.00000 0.88842 0.00000
35 5PX 0.00000 0.00000 0.04490 0.00000 0.00000
36 5PY 0.00000 -0.15184 0.00000 0.00000 0.00000
37 5PZ -0.55935 0.00000 0.00000 0.04101 0.00000
38 6PX 0.00000 0.00000 0.08587 0.00000 0.00000
39 6PY 0.00000 1.56958 0.00000 0.00000 0.00000
40 6PZ 2.58982 0.00000 0.00000 -0.54931 0.00000
41 7PX 0.00000 0.00000 0.14224 0.00000 0.00000
42 7PY 0.00000 0.76868 0.00000 0.00000 0.00000
43 7PZ 0.48587 0.00000 0.00000 -0.59470 0.00000
44 8D 0 0.13056 0.00000 0.00000 -0.44957 0.00000
45 8D+1 0.00000 0.00000 0.06027 0.00000 0.00000
46 8D-1 0.00000 -0.10572 0.00000 0.00000 0.00000
47 8D+2 -0.01745 0.00000 0.00000 0.00589 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.05167
49 9D 0 1.22154 0.00000 0.00000 0.75166 0.00000
50 9D+1 0.00000 0.00000 -0.12021 0.00000 0.00000
51 9D-1 0.00000 -0.21048 0.00000 0.00000 0.00000
52 9D+2 0.49229 0.00000 0.00000 0.18145 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.51791
54 10F 0 0.24530 0.00000 0.00000 -0.14692 0.00000
55 10F+1 0.00000 0.00000 -0.51572 0.00000 0.00000
56 10F-1 0.00000 0.41561 0.00000 0.00000 0.00000
57 10F+2 -0.55661 0.00000 0.00000 -0.05175 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.15351
59 10F+3 0.00000 0.00000 -0.17715 0.00000 0.00000
60 10F-3 0.00000 -0.64097 0.00000 0.00000 0.00000
61 3 H 1S 0.33408 -0.21519 0.00000 0.15002 0.00000
62 2S 0.98137 -1.00949 0.00000 -0.41073 0.00000
63 3S 0.23558 -0.52057 0.00000 -0.26223 0.00000
64 4PX 0.00000 0.00000 0.57823 0.00000 0.77042
65 4PY 0.10809 -0.14838 0.00000 -0.52691 0.00000
66 4PZ -0.09742 0.08289 0.00000 -0.67935 0.00000
67 5PX 0.00000 0.00000 -0.47778 0.00000 -0.74405
68 5PY -0.57034 0.67349 0.00000 0.66906 0.00000
69 5PZ 0.54968 -0.45574 0.00000 0.74178 0.00000
70 6D 0 -0.35566 -0.28212 0.00000 0.12827 0.00000
71 6D+1 0.00000 0.00000 -0.51234 0.00000 -0.38147
72 6D-1 -0.36778 -0.09603 0.00000 -0.16063 0.00000
73 6D+2 0.08807 0.52893 0.00000 0.07988 0.00000
74 6D-2 0.00000 0.00000 -0.08960 0.00000 0.26645
75 4 H 1S 0.33408 0.21519 0.00000 0.15002 0.00000
76 2S 0.98137 1.00949 0.00000 -0.41073 0.00000
77 3S 0.23558 0.52057 0.00000 -0.26223 0.00000
78 4PX 0.00000 0.00000 0.57823 0.00000 -0.77042
79 4PY -0.10809 -0.14838 0.00000 0.52691 0.00000
80 4PZ -0.09742 -0.08289 0.00000 -0.67935 0.00000
81 5PX 0.00000 0.00000 -0.47778 0.00000 0.74405
82 5PY 0.57034 0.67349 0.00000 -0.66906 0.00000
83 5PZ 0.54968 0.45574 0.00000 0.74178 0.00000
84 6D 0 -0.35566 0.28212 0.00000 0.12827 0.00000
85 6D+1 0.00000 0.00000 -0.51234 0.00000 0.38147
86 6D-1 0.36778 -0.09603 0.00000 0.16063 0.00000
87 6D+2 0.08807 -0.52893 0.00000 0.07988 0.00000
88 6D-2 0.00000 0.00000 0.08960 0.00000 0.26645
61 62 63 64 65
(B2)--V (B1)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 4.19996 4.24581 4.42872 4.51735 4.76767
1 1 O 1S 0.00000 0.00000 0.06693 0.00000 -0.05500
2 2S 0.00000 0.00000 -0.89647 0.00000 -0.04872
3 3S 0.00000 0.00000 -0.49228 0.00000 0.09543
4 4S 0.00000 0.00000 -1.87298 0.00000 0.57262
5 5PX 0.00000 -0.25059 0.00000 -1.02680 0.00000
6 5PY -0.58296 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.04519 0.00000 0.56597
8 6PX 0.00000 0.19204 0.00000 1.65686 0.00000
9 6PY 0.77068 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 1.46066 0.00000 -0.89212
11 7PX 0.00000 -0.17950 0.00000 -0.22470 0.00000
12 7PY -0.58361 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.56557 0.00000 0.04999
14 8D 0 0.00000 0.00000 0.12139 0.00000 -0.02134
15 8D+1 0.00000 -0.04698 0.00000 0.06351 0.00000
16 8D-1 0.00014 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.02771 0.00000 -0.00136
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.61155 0.00000 0.29365
20 9D+1 0.00000 0.13478 0.00000 -0.69001 0.00000
21 9D-1 -0.01406 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.07444 0.00000 0.12316
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.09561 0.00000 0.22598
25 10F+1 0.00000 -0.00915 0.00000 -0.19845 0.00000
26 10F-1 0.02331 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00271 0.00000 0.11037
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.05324 0.00000 -0.00498 0.00000
30 10F-3 0.02588 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.14667 0.00000 0.31299
32 2S 0.00000 0.00000 0.22094 0.00000 0.66395
33 3S 0.00000 0.00000 0.47344 0.00000 -0.41493
34 4S 0.00000 0.00000 -0.19418 0.00000 1.03441
35 5PX 0.00000 0.00178 0.00000 0.16881 0.00000
36 5PY -0.02517 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.63836 0.00000 -0.03159
38 6PX 0.00000 0.35810 0.00000 -0.59465 0.00000
39 6PY 0.69509 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 3.14626 0.00000 -0.50440
41 7PX 0.00000 0.26235 0.00000 0.13935 0.00000
42 7PY 1.10879 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.39985 0.00000 -0.33685
44 8D 0 0.00000 0.00000 0.70422 0.00000 -0.36109
45 8D+1 0.00000 -0.05027 0.00000 -0.18250 0.00000
46 8D-1 0.10823 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.10661 0.00000 0.37536
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 1.05159 0.00000 -0.44272
50 9D+1 0.00000 -0.25809 0.00000 -0.54707 0.00000
51 9D-1 -0.11964 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.88366 0.00000 -0.55549
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.98287 0.00000 0.11060
55 10F+1 0.00000 0.40481 0.00000 -0.78641 0.00000
56 10F-1 -0.28092 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.19524 0.00000 -0.34483
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.29528 0.00000 -0.09334 0.00000
60 10F-3 -0.07188 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.09226 0.00000 -0.06028 0.00000 0.29915
62 2S -0.70386 0.00000 1.39136 0.00000 -0.92226
63 3S -0.49396 0.00000 0.06083 0.00000 -0.37333
64 4PX 0.00000 0.64110 0.00000 0.06504 0.00000
65 4PY 0.29155 0.00000 -0.15129 0.00000 -0.58897
66 4PZ 0.49402 0.00000 -0.17397 0.00000 0.39101
67 5PX 0.00000 -0.59957 0.00000 -0.10756 0.00000
68 5PY -0.16732 0.00000 -0.25477 0.00000 0.54431
69 5PZ -0.73231 0.00000 0.51673 0.00000 -0.73812
70 6D 0 -0.39296 0.00000 0.34523 0.00000 -0.20289
71 6D+1 0.00000 0.24175 0.00000 -0.11427 0.00000
72 6D-1 0.32456 0.00000 0.34029 0.00000 0.21527
73 6D+2 -0.32963 0.00000 0.00043 0.00000 -0.20890
74 6D-2 0.00000 0.49851 0.00000 -0.08505 0.00000
75 4 H 1S -0.09226 0.00000 -0.06028 0.00000 0.29915
76 2S 0.70386 0.00000 1.39136 0.00000 -0.92226
77 3S 0.49396 0.00000 0.06083 0.00000 -0.37333
78 4PX 0.00000 0.64110 0.00000 0.06504 0.00000
79 4PY 0.29155 0.00000 0.15129 0.00000 0.58897
80 4PZ -0.49402 0.00000 -0.17397 0.00000 0.39101
81 5PX 0.00000 -0.59957 0.00000 -0.10756 0.00000
82 5PY -0.16732 0.00000 0.25477 0.00000 -0.54431
83 5PZ 0.73231 0.00000 0.51673 0.00000 -0.73812
84 6D 0 0.39296 0.00000 0.34523 0.00000 -0.20289
85 6D+1 0.00000 0.24175 0.00000 -0.11427 0.00000
86 6D-1 0.32456 0.00000 -0.34029 0.00000 -0.21527
87 6D+2 0.32963 0.00000 0.00043 0.00000 -0.20890
88 6D-2 0.00000 -0.49851 0.00000 0.08505 0.00000
66 67 68 69 70
(B2)--V (B1)--V (B2)--V (A2)--V (A1)--V
Eigenvalues -- 4.76832 4.89550 5.01957 5.04211 5.04629
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.03797
2 2S 0.00000 0.00000 0.00000 0.00000 0.14542
3 3S 0.00000 0.00000 0.00000 0.00000 -0.01597
4 4S 0.00000 0.00000 0.00000 0.00000 -1.08942
5 5PX 0.00000 0.02914 0.00000 0.00000 0.00000
6 5PY -0.91349 0.00000 0.23250 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.53988
8 6PX 0.00000 -0.07401 0.00000 0.00000 0.00000
9 6PY 1.44739 0.00000 -0.48465 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.96011
11 7PX 0.00000 0.00519 0.00000 0.00000 0.00000
12 7PY -0.07875 0.00000 -0.16375 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.16236
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.05655
15 8D+1 0.00000 0.02961 0.00000 0.00000 0.00000
16 8D-1 -0.03911 0.00000 -0.01203 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.03338
18 8D-2 0.00000 0.00000 0.00000 0.06480 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.24076
20 9D+1 0.00000 0.06381 0.00000 0.00000 0.00000
21 9D-1 -0.52954 0.00000 0.21660 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.06083
23 9D-2 0.00000 0.00000 0.00000 -0.08278 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.07408
25 10F+1 0.00000 -0.08247 0.00000 0.00000 0.00000
26 10F-1 -0.21844 0.00000 0.05358 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.29325
28 10F-2 0.00000 0.00000 0.00000 -0.25878 0.00000
29 10F+3 0.00000 -0.24460 0.00000 0.00000 0.00000
30 10F-3 0.05755 0.00000 0.22967 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 -0.19229
32 2S 0.00000 0.00000 0.00000 0.00000 0.16791
33 3S 0.00000 0.00000 0.00000 0.00000 0.70068
34 4S 0.00000 0.00000 0.00000 0.00000 0.01404
35 5PX 0.00000 -0.15603 0.00000 0.00000 0.00000
36 5PY 0.16842 0.00000 0.74609 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.27542
38 6PX 0.00000 1.17972 0.00000 0.00000 0.00000
39 6PY -0.66030 0.00000 -0.07503 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 1.65310
41 7PX 0.00000 -0.02803 0.00000 0.00000 0.00000
42 7PY 0.30865 0.00000 0.30249 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.37298
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.24495
45 8D+1 0.00000 -0.41646 0.00000 0.00000 0.00000
46 8D-1 -0.09484 0.00000 -0.15150 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.43143
48 8D-2 0.00000 0.00000 0.00000 -0.76209 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.51453
50 9D+1 0.00000 -0.36865 0.00000 0.00000 0.00000
51 9D-1 -1.18658 0.00000 0.94440 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 -0.09128
53 9D-2 0.00000 0.00000 0.00000 -0.54389 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.12785
55 10F+1 0.00000 0.18832 0.00000 0.00000 0.00000
56 10F-1 -0.07081 0.00000 0.11592 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.12984
58 10F-2 0.00000 0.00000 0.00000 0.83387 0.00000
59 10F+3 0.00000 -0.89733 0.00000 0.00000 0.00000
60 10F-3 0.32642 0.00000 0.48936 0.00000 0.00000
61 3 H 1S 0.00537 0.00000 0.63874 0.00000 0.06089
62 2S -0.40158 0.00000 -0.38002 0.00000 0.20160
63 3S -0.13309 0.00000 -0.37680 0.00000 0.08639
64 4PX 0.00000 -0.30864 0.00000 0.34790 0.00000
65 4PY -0.14468 0.00000 -0.39838 0.00000 0.06352
66 4PZ -0.05478 0.00000 0.40896 0.00000 -0.06713
67 5PX 0.00000 -0.53310 0.00000 0.45250 0.00000
68 5PY 0.36379 0.00000 0.72593 0.00000 -0.39331
69 5PZ 0.40533 0.00000 -0.60516 0.00000 -0.55829
70 6D 0 0.55751 0.00000 0.10721 0.00000 -0.51508
71 6D+1 0.00000 -0.53129 0.00000 0.45075 0.00000
72 6D-1 -0.05300 0.00000 0.49693 0.00000 0.61207
73 6D+2 0.08866 0.00000 0.48235 0.00000 -0.18311
74 6D-2 0.00000 0.77316 0.00000 -0.74169 0.00000
75 4 H 1S -0.00537 0.00000 -0.63874 0.00000 0.06089
76 2S 0.40158 0.00000 0.38002 0.00000 0.20160
77 3S 0.13309 0.00000 0.37680 0.00000 0.08639
78 4PX 0.00000 -0.30864 0.00000 -0.34790 0.00000
79 4PY -0.14468 0.00000 -0.39838 0.00000 -0.06352
80 4PZ 0.05478 0.00000 -0.40896 0.00000 -0.06713
81 5PX 0.00000 -0.53310 0.00000 -0.45250 0.00000
82 5PY 0.36379 0.00000 0.72593 0.00000 0.39331
83 5PZ -0.40533 0.00000 0.60516 0.00000 -0.55829
84 6D 0 -0.55751 0.00000 -0.10721 0.00000 -0.51508
85 6D+1 0.00000 -0.53129 0.00000 -0.45075 0.00000
86 6D-1 -0.05300 0.00000 0.49693 0.00000 -0.61207
87 6D+2 -0.08866 0.00000 -0.48235 0.00000 -0.18311
88 6D-2 0.00000 -0.77316 0.00000 -0.74169 0.00000
71 72 73 74 75
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 5.34635 5.39878 5.59650 5.66385 5.66941
1 1 O 1S 0.07055 0.00000 -0.14527 0.00000 0.00000
2 2S -0.33579 0.00000 -0.22514 0.00000 0.00000
3 3S -0.28600 0.00000 0.22598 0.00000 0.00000
4 4S -2.62560 0.00000 3.27259 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.01589 0.00000
6 5PY 0.00000 -0.07433 0.00000 0.00000 -0.01456
7 5PZ -0.33054 0.00000 0.68409 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.03023 0.00000
9 6PY 0.00000 0.44756 0.00000 0.00000 0.14308
10 6PZ 1.67548 0.00000 -1.56362 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00992 0.00000
12 7PY 0.00000 -0.03574 0.00000 0.00000 0.06821
13 7PZ 0.83812 0.00000 -0.89957 0.00000 0.00000
14 8D 0 0.09256 0.00000 -0.03052 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.02390 0.00000
16 8D-1 0.00000 0.25934 0.00000 0.00000 0.10799
17 8D+2 0.04281 0.00000 0.09032 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.72668 0.00000 0.54653 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.01770 0.00000
21 9D-1 0.00000 -0.40702 0.00000 0.00000 -0.14433
22 9D+2 -0.01386 0.00000 -0.02329 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.00068 0.00000 0.22939 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.04160 0.00000
26 10F-1 0.00000 -0.30971 0.00000 0.00000 -0.13079
27 10F+2 -0.14082 0.00000 -0.33311 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.97057 0.00000
30 10F-3 0.00000 -0.28230 0.00000 0.00000 0.92933
31 2 C 1S 0.09217 0.00000 -0.16603 0.00000 0.00000
32 2S -0.70824 0.00000 -0.40471 0.00000 0.00000
33 3S -0.91737 0.00000 0.16579 0.00000 0.00000
34 4S -0.88752 0.00000 -1.34411 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 -0.05473 0.00000
36 5PY 0.00000 0.06269 0.00000 0.00000 -0.18796
37 5PZ 0.10734 0.00000 0.11215 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.37103 0.00000
39 6PY 0.00000 3.24953 0.00000 0.00000 0.90682
40 6PZ 4.27365 0.00000 -2.45476 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 -0.00500 0.00000
42 7PY 0.00000 0.67046 0.00000 0.00000 0.03363
43 7PZ 0.86312 0.00000 -0.55872 0.00000 0.00000
44 8D 0 0.39307 0.00000 -0.53598 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 -0.08351 0.00000
46 8D-1 0.00000 -0.24018 0.00000 0.00000 0.04244
47 8D+2 0.29563 0.00000 -0.68975 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.18662 0.00000 -1.06925 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 -0.13877 0.00000
51 9D-1 0.00000 -1.14837 0.00000 0.00000 -0.51503
52 9D+2 0.18217 0.00000 -0.45816 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.79557 0.00000 0.40058 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.04481 0.00000
56 10F-1 0.00000 -1.02275 0.00000 0.00000 -0.30887
57 10F+2 0.07857 0.00000 0.42082 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 -0.40089 0.00000
60 10F-3 0.00000 -0.54217 0.00000 0.00000 -0.43968
61 3 H 1S -0.56353 0.13466 -0.44253 0.00000 -0.18170
62 2S 2.71272 -2.86908 -0.75087 0.00000 -0.58636
63 3S 0.33526 -0.23789 0.16156 0.00000 0.06567
64 4PX 0.00000 0.00000 0.00000 -0.12254 0.00000
65 4PY -0.04012 -0.08548 0.50192 0.00000 0.05984
66 4PZ -0.07349 -0.54315 -0.45754 0.00000 -0.27757
67 5PX 0.00000 0.00000 0.00000 -0.17225 0.00000
68 5PY -1.68598 1.17480 -0.00346 0.00000 0.08567
69 5PZ 0.48352 -0.96106 -0.26546 0.00000 -0.09242
70 6D 0 -0.30027 -0.48113 -0.12761 0.00000 -0.22779
71 6D+1 0.00000 0.00000 0.00000 -0.18139 0.00000
72 6D-1 -0.37185 0.68334 0.37581 0.00000 0.04678
73 6D+2 -0.82445 0.09251 -0.09737 0.00000 -0.08641
74 6D-2 0.00000 0.00000 0.00000 0.20372 0.00000
75 4 H 1S -0.56353 -0.13466 -0.44253 0.00000 0.18170
76 2S 2.71272 2.86908 -0.75087 0.00000 0.58636
77 3S 0.33526 0.23789 0.16156 0.00000 -0.06567
78 4PX 0.00000 0.00000 0.00000 -0.12254 0.00000
79 4PY 0.04012 -0.08548 -0.50192 0.00000 0.05984
80 4PZ -0.07349 0.54315 -0.45754 0.00000 0.27757
81 5PX 0.00000 0.00000 0.00000 -0.17225 0.00000
82 5PY 1.68598 1.17480 0.00346 0.00000 0.08567
83 5PZ 0.48352 0.96106 -0.26546 0.00000 0.09242
84 6D 0 -0.30027 0.48113 -0.12761 0.00000 0.22779
85 6D+1 0.00000 0.00000 0.00000 -0.18139 0.00000
86 6D-1 0.37185 0.68334 -0.37581 0.00000 0.04678
87 6D+2 -0.82445 -0.09251 -0.09737 0.00000 0.08641
88 6D-2 0.00000 0.00000 0.00000 -0.20372 0.00000
76 77 78 79 80
(B2)--V (A2)--V (A1)--V (B1)--V (A1)--V
Eigenvalues -- 6.05662 6.12804 6.28580 6.63171 6.63282
1 1 O 1S 0.00000 0.00000 -0.10321 0.00000 -0.23752
2 2S 0.00000 0.00000 -0.30698 0.00000 -0.48834
3 3S 0.00000 0.00000 0.10177 0.00000 0.38713
4 4S 0.00000 0.00000 1.77310 0.00000 1.53098
5 5PX 0.00000 0.00000 0.00000 -0.26920 0.00000
6 5PY 0.04643 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.36757 0.00000 0.36934
8 6PX 0.00000 0.00000 0.00000 0.68257 0.00000
9 6PY -0.33339 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.80600 0.00000 -1.05992
11 7PX 0.00000 0.00000 0.00000 0.02213 0.00000
12 7PY -0.24472 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -0.49436 0.00000 -0.40594
14 8D 0 0.00000 0.00000 0.14183 0.00000 0.44159
15 8D+1 0.00000 0.00000 0.00000 -0.63733 0.00000
16 8D-1 -0.09351 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.29837 0.00000 0.04998
18 8D-2 0.00000 -0.20591 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.24589 0.00000 0.49884
20 9D+1 0.00000 0.00000 0.00000 -0.27182 0.00000
21 9D-1 0.44035 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.06877 0.00000 0.00674
23 9D-2 0.00000 -0.08138 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 -0.05429 0.00000 -0.98236
25 10F+1 0.00000 0.00000 0.00000 0.92646 0.00000
26 10F-1 -0.00773 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.87726 0.00000 -0.13322
28 10F-2 0.00000 0.99161 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.02294 0.00000
30 10F-3 0.03663 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.09892 0.00000 0.18213
32 2S 0.00000 0.00000 -0.77966 0.00000 -0.10170
33 3S 0.00000 0.00000 -0.22519 0.00000 -0.57395
34 4S 0.00000 0.00000 -1.18697 0.00000 -0.15585
35 5PX 0.00000 0.00000 0.00000 0.01000 0.00000
36 5PY -0.03473 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.11991 0.00000 -0.57184
38 6PX 0.00000 0.00000 0.00000 -0.44103 0.00000
39 6PY 5.30676 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -1.22977 0.00000 -0.83816
41 7PX 0.00000 0.00000 0.00000 0.05965 0.00000
42 7PY 0.92353 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.24606 0.00000 -0.36706
44 8D 0 0.00000 0.00000 -0.19113 0.00000 -0.76376
45 8D+1 0.00000 0.00000 0.00000 -0.56927 0.00000
46 8D-1 -1.40873 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.06559 0.00000 -0.08173
48 8D-2 0.00000 -0.12191 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.01440 0.00000 0.18174
50 9D+1 0.00000 0.00000 0.00000 -0.14395 0.00000
51 9D-1 -1.36761 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.13719 0.00000 0.00302
53 9D-2 0.00000 -0.19634 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.19795 0.00000 -0.24822
55 10F+1 0.00000 0.00000 0.00000 -0.67278 0.00000
56 10F-1 0.95679 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.79337 0.00000 -0.14379
58 10F-2 0.00000 0.78646 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 -0.06920 0.00000
60 10F-3 -0.37572 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.19707 0.00000 -0.52303 0.00000 0.17068
62 2S -4.24518 0.00000 0.35903 0.00000 -0.43327
63 3S -0.20181 0.00000 0.16899 0.00000 -0.08898
64 4PX 0.00000 0.22423 0.00000 -0.02135 0.00000
65 4PY 0.94662 0.00000 0.33446 0.00000 -0.09688
66 4PZ -0.25377 0.00000 -0.24031 0.00000 -0.01011
67 5PX 0.00000 0.18415 0.00000 0.01231 0.00000
68 5PY 1.70267 0.00000 -0.18437 0.00000 0.34129
69 5PZ -1.09325 0.00000 0.43572 0.00000 -0.03446
70 6D 0 0.29339 0.00000 0.16292 0.00000 -0.09445
71 6D+1 0.00000 0.08374 0.00000 -0.11448 0.00000
72 6D-1 0.56096 0.00000 -0.12790 0.00000 0.06538
73 6D+2 0.67932 0.00000 -0.03006 0.00000 0.05498
74 6D-2 0.00000 -0.33659 0.00000 -0.03514 0.00000
75 4 H 1S 0.19707 0.00000 -0.52303 0.00000 0.17068
76 2S 4.24518 0.00000 0.35903 0.00000 -0.43327
77 3S 0.20181 0.00000 0.16899 0.00000 -0.08898
78 4PX 0.00000 -0.22423 0.00000 -0.02135 0.00000
79 4PY 0.94662 0.00000 -0.33446 0.00000 0.09688
80 4PZ 0.25377 0.00000 -0.24031 0.00000 -0.01011
81 5PX 0.00000 -0.18415 0.00000 0.01231 0.00000
82 5PY 1.70267 0.00000 0.18437 0.00000 -0.34129
83 5PZ 1.09325 0.00000 0.43572 0.00000 -0.03446
84 6D 0 -0.29339 0.00000 0.16292 0.00000 -0.09445
85 6D+1 0.00000 -0.08374 0.00000 -0.11448 0.00000
86 6D-1 0.56096 0.00000 0.12790 0.00000 -0.06538
87 6D+2 -0.67932 0.00000 -0.03006 0.00000 0.05498
88 6D-2 0.00000 -0.33659 0.00000 0.03514 0.00000
81 82 83 84 85
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 6.85807 6.89109 7.28940 7.40767 7.52362
1 1 O 1S 0.00000 0.05165 0.00000 0.00000 0.09434
2 2S 0.00000 0.04395 0.00000 0.00000 -0.07369
3 3S 0.00000 -0.14647 0.00000 0.00000 -0.42591
4 4S 0.00000 -0.15329 0.00000 0.00000 1.53713
5 5PX 0.00000 0.00000 0.21217 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.02061 0.00000
7 5PZ 0.00000 0.02265 0.00000 0.00000 0.40386
8 6PX 0.00000 0.00000 -0.57958 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.08883 0.00000
10 6PZ 0.00000 0.02683 0.00000 0.00000 -0.69364
11 7PX 0.00000 0.00000 -0.50691 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.57779 0.00000
13 7PZ 0.00000 0.02329 0.00000 0.00000 -0.91723
14 8D 0 0.00000 0.03176 0.00000 0.00000 -1.13285
15 8D+1 0.00000 0.00000 -1.03938 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 1.18597 0.00000
17 8D+2 0.00000 1.13205 0.00000 0.00000 0.00022
18 8D-2 1.15816 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.02486 0.00000 0.00000 1.32843
20 9D+1 0.00000 0.00000 1.33334 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 -0.77161 0.00000
22 9D+2 0.00000 -0.72989 0.00000 0.00000 -0.02358
23 9D-2 -0.69470 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00861 0.00000 0.00000 -0.52762
25 10F+1 0.00000 0.00000 -0.74186 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.04097 0.00000
27 10F+2 0.00000 0.33132 0.00000 0.00000 0.05510
28 10F-2 0.22926 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 -0.00032 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 -0.02438 0.00000
31 2 C 1S 0.00000 0.03721 0.00000 0.00000 -0.02542
32 2S 0.00000 0.17716 0.00000 0.00000 -0.83144
33 3S 0.00000 -0.07524 0.00000 0.00000 -0.59444
34 4S 0.00000 -0.32146 0.00000 0.00000 -0.48934
35 5PX 0.00000 0.00000 -0.02994 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 -0.04647 0.00000
37 5PZ 0.00000 -0.01795 0.00000 0.00000 -0.45013
38 6PX 0.00000 0.00000 0.77785 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 -0.49182 0.00000
40 6PZ 0.00000 -0.05750 0.00000 0.00000 -0.78424
41 7PX 0.00000 0.00000 0.10034 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 -0.45499 0.00000
43 7PZ 0.00000 0.13542 0.00000 0.00000 -0.01018
44 8D 0 0.00000 0.01165 0.00000 0.00000 -0.24398
45 8D+1 0.00000 0.00000 0.41740 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.01587 0.00000
47 8D+2 0.00000 -0.07062 0.00000 0.00000 -0.04311
48 8D-2 -0.01778 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.30823 0.00000 0.00000 0.08672
50 9D+1 0.00000 0.00000 0.61663 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 -0.76119 0.00000
52 9D+2 0.00000 0.39361 0.00000 0.00000 -0.02643
53 9D-2 0.27910 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.03949 0.00000 0.00000 0.30049
55 10F+1 0.00000 0.00000 0.49954 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.67644 0.00000
57 10F+2 0.00000 0.28176 0.00000 0.00000 0.12447
58 10F-2 0.13978 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 -0.00406 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.22371 0.00000
61 3 H 1S 0.00000 -0.10207 0.00000 -0.12974 -0.12153
62 2S 0.00000 0.22658 0.00000 0.03915 -0.01012
63 3S 0.00000 0.07166 0.00000 0.22568 0.05967
64 4PX 0.05548 0.00000 -0.00056 0.00000 0.00000
65 4PY 0.00000 0.08759 0.00000 0.12123 0.07351
66 4PZ 0.00000 -0.02422 0.00000 0.18068 -0.03157
67 5PX -0.13524 0.00000 0.01078 0.00000 0.00000
68 5PY 0.00000 0.05750 0.00000 0.10441 -0.00836
69 5PZ 0.00000 0.19086 0.00000 0.35984 0.01164
70 6D 0 0.00000 0.10347 0.00000 0.34023 0.01597
71 6D+1 -0.05695 0.00000 -0.01540 0.00000 0.00000
72 6D-1 0.00000 -0.00833 0.00000 -0.18516 0.00506
73 6D+2 0.00000 0.06101 0.00000 0.10243 -0.03448
74 6D-2 -0.00541 0.00000 0.00387 0.00000 0.00000
75 4 H 1S 0.00000 -0.10207 0.00000 0.12974 -0.12153
76 2S 0.00000 0.22658 0.00000 -0.03915 -0.01012
77 3S 0.00000 0.07166 0.00000 -0.22568 0.05967
78 4PX -0.05548 0.00000 -0.00056 0.00000 0.00000
79 4PY 0.00000 -0.08759 0.00000 0.12123 -0.07351
80 4PZ 0.00000 -0.02422 0.00000 -0.18068 -0.03157
81 5PX 0.13524 0.00000 0.01078 0.00000 0.00000
82 5PY 0.00000 -0.05750 0.00000 0.10441 0.00836
83 5PZ 0.00000 0.19086 0.00000 -0.35984 0.01164
84 6D 0 0.00000 0.10347 0.00000 -0.34023 0.01597
85 6D+1 0.05695 0.00000 -0.01540 0.00000 0.00000
86 6D-1 0.00000 0.00833 0.00000 -0.18516 -0.00506
87 6D+2 0.00000 0.06101 0.00000 -0.10243 -0.03448
88 6D-2 -0.00541 0.00000 -0.00387 0.00000 0.00000
86 87 88
(B2)--V (A1)--V (A1)--V
Eigenvalues -- 7.53081 10.99770 13.50511
1 1 O 1S 0.00000 1.12510 -1.04880
2 2S 0.00000 3.68304 -3.86403
3 3S 0.00000 -1.89462 1.76023
4 4S 0.00000 -2.14189 -3.18222
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.39615 0.00000 0.00000
7 5PZ 0.00000 0.14874 -0.50188
8 6PX 0.00000 0.00000 0.00000
9 6PY -1.28418 0.00000 0.00000
10 6PZ 0.00000 -0.90338 3.17572
11 7PX 0.00000 0.00000 0.00000
12 7PY -0.40627 0.00000 0.00000
13 7PZ 0.00000 0.71742 1.23828
14 8D 0 0.00000 0.18010 -0.22627
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 -0.21871 0.00000 0.00000
17 8D+2 0.00000 -0.11457 -0.00657
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.05330 -1.14478
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 1.45125 0.00000 0.00000
22 9D+2 0.00000 0.19602 -0.02498
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.05981 0.35720
25 10F+1 0.00000 0.00000 0.00000
26 10F-1 -1.23574 0.00000 0.00000
27 10F+2 0.00000 0.02078 0.08354
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000
30 10F-3 -0.03486 0.00000 0.00000
31 2 C 1S 0.00000 1.35847 1.74646
32 2S 0.00000 6.43738 9.01112
33 3S 0.00000 -1.49857 -2.25093
34 4S 0.00000 4.35091 3.45959
35 5PX 0.00000 0.00000 0.00000
36 5PY -0.15597 0.00000 0.00000
37 5PZ 0.00000 0.25371 -0.02170
38 6PX 0.00000 0.00000 0.00000
39 6PY 1.36571 0.00000 0.00000
40 6PZ 0.00000 -4.25123 1.69556
41 7PX 0.00000 0.00000 0.00000
42 7PY 0.14178 0.00000 0.00000
43 7PZ 0.00000 -0.42609 -0.27166
44 8D 0 0.00000 -0.33023 0.94263
45 8D+1 0.00000 0.00000 0.00000
46 8D-1 0.57150 0.00000 0.00000
47 8D+2 0.00000 -0.48859 -0.56135
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 -1.11244 1.94368
50 9D+1 0.00000 0.00000 0.00000
51 9D-1 0.44817 0.00000 0.00000
52 9D+2 0.00000 -2.13280 -0.84853
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.04006 1.25989
55 10F+1 0.00000 0.00000 0.00000
56 10F-1 1.76435 0.00000 0.00000
57 10F+2 0.00000 0.63534 0.55664
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000
60 10F-3 0.19350 0.00000 0.00000
61 3 H 1S -0.07630 -0.00919 -0.09938
62 2S -0.33015 -5.11782 -3.08183
63 3S -0.05001 -0.63697 -0.52783
64 4PX 0.00000 0.00000 0.00000
65 4PY 0.27344 0.38708 0.34425
66 4PZ 0.36745 -0.19109 -0.30554
67 5PX 0.00000 0.00000 0.00000
68 5PY 0.21169 1.95377 1.60709
69 5PZ -0.03564 -1.67655 -0.60653
70 6D 0 0.32271 -0.00439 0.05478
71 6D+1 0.00000 0.00000 0.00000
72 6D-1 -0.25201 0.46523 0.42460
73 6D+2 0.21522 0.34726 0.32600
74 6D-2 0.00000 0.00000 0.00000
75 4 H 1S 0.07630 -0.00919 -0.09938
76 2S 0.33015 -5.11782 -3.08183
77 3S 0.05001 -0.63697 -0.52783
78 4PX 0.00000 0.00000 0.00000
79 4PY 0.27344 -0.38708 -0.34425
80 4PZ -0.36745 -0.19109 -0.30554
81 5PX 0.00000 0.00000 0.00000
82 5PY 0.21169 -1.95377 -1.60709
83 5PZ 0.03564 -1.67655 -0.60653
84 6D 0 -0.32271 -0.00439 0.05478
85 6D+1 0.00000 0.00000 0.00000
86 6D-1 -0.25201 -0.46523 -0.42460
87 6D+2 -0.21522 0.34726 0.32600
88 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00028
2 2S -0.12225 0.27796
3 3S 0.01120 0.07654 0.02325
4 4S -0.06942 0.17743 0.05013 0.12880
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07491
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01271 0.03250 0.01114 0.05676 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09709
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01034 0.03780 0.01332 0.06852 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06826
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01626 0.04385 0.01368 0.05253 0.00000
14 8D 0 -0.00040 0.00109 0.00020 -0.00106 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00284
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00002 -0.00024 -0.00008 -0.00019 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00157 0.00154 0.00013 -0.00328 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00875
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00003 -0.00051 -0.00016 -0.00056 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00056 -0.00096 -0.00021 0.00030 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00165
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00004 0.00008 0.00003 0.00020 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00044
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00554 -0.01197 -0.00214 0.00920 0.00000
32 2S -0.00869 0.01689 0.00262 -0.02998 0.00000
33 3S -0.00138 0.00196 0.00005 -0.00853 0.00000
34 4S -0.00522 0.00941 0.00242 0.00063 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04850
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.01386 0.03132 0.00732 0.00022 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06589
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00830 0.02368 0.00543 -0.00240 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03797
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00439 0.01026 0.00286 0.00785 0.00000
44 8D 0 -0.00232 0.00640 0.00163 0.00147 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 -0.00012 0.00037 0.00011 0.00060 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00222 0.00797 0.00218 0.00379 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.01115
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00139 -0.00178 -0.00043 -0.00043 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00111 0.00269 0.00068 0.00052 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00266
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 -0.00072 0.00132 0.00032 0.00010 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00008
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
62 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
63 3S 0.00003 0.00037 0.00029 0.00272 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
65 4PY -0.00059 0.00123 0.00032 0.00073 0.00000
66 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
68 5PY -0.00191 0.00417 0.00105 0.00125 0.00000
69 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
70 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
72 6D-1 -0.00031 0.00066 0.00017 0.00030 0.00000
73 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00033
75 4 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
76 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
77 3S 0.00003 0.00037 0.00029 0.00272 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
79 4PY 0.00059 -0.00123 -0.00032 -0.00073 0.00000
80 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
82 5PY 0.00191 -0.00417 -0.00105 -0.00125 0.00000
83 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
84 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
86 6D-1 0.00031 -0.00066 -0.00017 -0.00030 0.00000
87 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00033
6 7 8 9 10
6 5PY 0.13007
7 5PZ 0.00000 0.09588
8 6PX 0.00000 0.00000 0.12585
9 6PY 0.16509 0.00000 0.00000 0.20955
10 6PZ 0.00000 0.11830 0.00000 0.00000 0.14602
11 7PX 0.00000 0.00000 0.08848 0.00000 0.00000
12 7PY 0.12731 0.00000 0.00000 0.16151 0.00000
13 7PZ 0.00000 0.07017 0.00000 0.00000 0.08652
14 8D 0 0.00000 -0.00428 0.00000 0.00000 -0.00530
15 8D+1 0.00000 0.00000 -0.00368 0.00000 0.00000
16 8D-1 -0.00241 0.00000 0.00000 -0.00306 0.00000
17 8D+2 0.00000 -0.00013 0.00000 0.00000 -0.00016
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.01086 0.00000 0.00000 -0.01346
20 9D+1 0.00000 0.00000 -0.01134 0.00000 0.00000
21 9D-1 -0.00784 0.00000 0.00000 -0.00996 0.00000
22 9D+2 0.00000 -0.00048 0.00000 0.00000 -0.00058
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00224 0.00000 0.00000 0.00278
25 10F+1 0.00000 0.00000 0.00214 0.00000 0.00000
26 10F-1 0.00175 0.00000 0.00000 0.00222 0.00000
27 10F+2 0.00000 0.00040 0.00000 0.00000 0.00049
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00057 0.00000 0.00000
30 10F-3 0.00070 0.00000 0.00000 0.00089 0.00000
31 2 C 1S 0.00000 0.02645 0.00000 0.00000 0.03287
32 2S 0.00000 -0.06466 0.00000 0.00000 -0.07822
33 3S 0.00000 -0.01638 0.00000 0.00000 -0.01981
34 4S 0.00000 0.00461 0.00000 0.00000 0.00648
35 5PX 0.00000 0.00000 0.06286 0.00000 0.00000
36 5PY 0.01012 0.00000 0.00000 0.01320 0.00000
37 5PZ 0.00000 -0.05923 0.00000 0.00000 -0.07414
38 6PX 0.00000 0.00000 0.08540 0.00000 0.00000
39 6PY 0.01994 0.00000 0.00000 0.02572 0.00000
40 6PZ 0.00000 -0.05672 0.00000 0.00000 -0.07108
41 7PX 0.00000 0.00000 0.04922 0.00000 0.00000
42 7PY 0.01504 0.00000 0.00000 0.01919 0.00000
43 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00055
44 8D 0 0.00000 -0.00602 0.00000 0.00000 -0.00750
45 8D+1 0.00000 0.00000 0.00783 0.00000 0.00000
46 8D-1 0.01031 0.00000 0.00000 0.01305 0.00000
47 8D+2 0.00000 -0.00028 0.00000 0.00000 -0.00042
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00229 0.00000 0.00000 -0.00288
50 9D+1 0.00000 0.00000 0.01445 0.00000 0.00000
51 9D-1 0.00769 0.00000 0.00000 0.00974 0.00000
52 9D+2 0.00000 0.00037 0.00000 0.00000 0.00041
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00232 0.00000 0.00000 -0.00287
55 10F+1 0.00000 0.00000 0.00344 0.00000 0.00000
56 10F-1 0.00398 0.00000 0.00000 0.00506 0.00000
57 10F+2 0.00000 -0.00123 0.00000 0.00000 -0.00151
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00010 0.00000 0.00000
60 10F-3 -0.00033 0.00000 0.00000 -0.00042 0.00000
61 3 H 1S -0.01168 0.00667 0.00000 -0.01462 0.00886
62 2S -0.04180 0.01635 0.00000 -0.05268 0.02113
63 3S -0.03599 0.00918 0.00000 -0.04551 0.01149
64 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
65 4PY 0.00066 -0.00103 0.00000 0.00082 -0.00133
66 4PZ 0.00029 0.00024 0.00000 0.00039 0.00032
67 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
68 5PY 0.00544 -0.00424 0.00000 0.00688 -0.00534
69 5PZ -0.00312 -0.00015 0.00000 -0.00394 -0.00014
70 6D 0 0.00059 -0.00057 0.00000 0.00075 -0.00071
71 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
72 6D-1 0.00002 -0.00038 0.00000 0.00002 -0.00049
73 6D+2 0.00035 -0.00052 0.00000 0.00045 -0.00065
74 6D-2 0.00000 0.00000 -0.00043 0.00000 0.00000
75 4 H 1S 0.01168 0.00667 0.00000 0.01462 0.00886
76 2S 0.04180 0.01635 0.00000 0.05268 0.02113
77 3S 0.03599 0.00918 0.00000 0.04551 0.01149
78 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
79 4PY 0.00066 0.00103 0.00000 0.00082 0.00133
80 4PZ -0.00029 0.00024 0.00000 -0.00039 0.00032
81 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
82 5PY 0.00544 0.00424 0.00000 0.00688 0.00534
83 5PZ 0.00312 -0.00015 0.00000 0.00394 -0.00014
84 6D 0 -0.00059 -0.00057 0.00000 -0.00075 -0.00071
85 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
86 6D-1 0.00002 0.00038 0.00000 0.00002 0.00049
87 6D+2 -0.00035 -0.00052 0.00000 -0.00045 -0.00065
88 6D-2 0.00000 0.00000 0.00043 0.00000 0.00000
11 12 13 14 15
11 7PX 0.06221
12 7PY 0.00000 0.12748
13 7PZ 0.00000 0.00000 0.05346
14 8D 0 0.00000 0.00000 -0.00292 0.00022
15 8D+1 -0.00259 0.00000 0.00000 0.00000 0.00011
16 8D-1 0.00000 -0.00208 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.00011 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00760 0.00053 0.00000
20 9D+1 -0.00798 0.00000 0.00000 0.00000 0.00033
21 9D-1 0.00000 -0.00722 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00033 0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00151 -0.00012 0.00000
25 10F+1 0.00150 0.00000 0.00000 0.00000 -0.00006
26 10F-1 0.00000 0.00156 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00029 -0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00040 0.00000 0.00000 0.00000 -0.00002
30 10F-3 0.00000 0.00068 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.01402 -0.00156 0.00000
32 2S 0.00000 0.00000 -0.03475 0.00362 0.00000
33 3S 0.00000 0.00000 -0.00926 0.00088 0.00000
34 4S 0.00000 0.00000 0.00838 0.00004 0.00000
35 5PX 0.04420 0.00000 0.00000 0.00000 -0.00184
36 5PY 0.00000 -0.00309 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.04265 0.00301 0.00000
38 6PX 0.06004 0.00000 0.00000 0.00000 -0.00250
39 6PY 0.00000 0.00410 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -0.04204 0.00280 0.00000
41 7PX 0.03460 0.00000 0.00000 0.00000 -0.00144
42 7PY 0.00000 0.01091 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.00056 0.00006 0.00000
44 8D 0 0.00000 0.00000 -0.00379 0.00035 0.00000
45 8D+1 0.00551 0.00000 0.00000 0.00000 -0.00023
46 8D-1 0.00000 0.01117 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.00049 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00098 0.00019 0.00000
50 9D+1 0.01016 0.00000 0.00000 0.00000 -0.00042
51 9D-1 0.00000 0.00865 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.00019 -0.00005 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00133 0.00014 0.00000
55 10F+1 0.00242 0.00000 0.00000 0.00000 -0.00010
56 10F-1 0.00000 0.00379 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.00064 0.00008 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00007 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 -0.00033 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.01923 0.00715 -0.00027 0.00000
62 2S 0.00000 -0.05497 0.01411 -0.00080 0.00000
63 3S 0.00000 -0.04193 0.00722 -0.00041 0.00000
64 4PX 0.00088 0.00000 0.00000 0.00000 -0.00004
65 4PY 0.00000 0.00115 -0.00090 0.00005 0.00000
66 4PZ 0.00000 -0.00019 0.00026 -0.00001 0.00000
67 5PX 0.00179 0.00000 0.00000 0.00000 -0.00007
68 5PY 0.00000 0.00633 -0.00297 0.00023 0.00000
69 5PZ 0.00000 -0.00375 -0.00028 -0.00002 0.00000
70 6D 0 0.00000 0.00057 -0.00042 0.00003 0.00000
71 6D+1 0.00022 0.00000 0.00000 0.00000 -0.00001
72 6D-1 0.00000 0.00026 -0.00026 0.00002 0.00000
73 6D+2 0.00000 0.00045 -0.00036 0.00003 0.00000
74 6D-2 -0.00030 0.00000 0.00000 0.00000 0.00001
75 4 H 1S 0.00000 0.01923 0.00715 -0.00027 0.00000
76 2S 0.00000 0.05497 0.01411 -0.00080 0.00000
77 3S 0.00000 0.04193 0.00722 -0.00041 0.00000
78 4PX 0.00088 0.00000 0.00000 0.00000 -0.00004
79 4PY 0.00000 0.00115 0.00090 -0.00005 0.00000
80 4PZ 0.00000 0.00019 0.00026 -0.00001 0.00000
81 5PX 0.00179 0.00000 0.00000 0.00000 -0.00007
82 5PY 0.00000 0.00633 0.00297 -0.00023 0.00000
83 5PZ 0.00000 0.00375 -0.00028 -0.00002 0.00000
84 6D 0 0.00000 -0.00057 -0.00042 0.00003 0.00000
85 6D+1 0.00022 0.00000 0.00000 0.00000 -0.00001
86 6D-1 0.00000 0.00026 0.00026 -0.00002 0.00000
87 6D+2 0.00000 -0.00045 -0.00036 0.00003 0.00000
88 6D-2 0.00030 0.00000 0.00000 0.00000 -0.00001
16 17 18 19 20
16 8D-1 0.00007
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00001 0.00000 0.00134
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00102
21 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00004 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00029 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00019
26 10F-1 -0.00005 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00005 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00005
30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00004 0.00000 -0.00345 0.00000
32 2S 0.00000 -0.00002 0.00000 0.00741 0.00000
33 3S 0.00000 0.00000 0.00000 0.00184 0.00000
34 4S 0.00000 -0.00005 0.00000 -0.00068 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00567
36 5PY -0.00141 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00007 0.00000 0.00793 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00770
39 6PY -0.00182 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00007 0.00000 0.00752 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00444
42 7PY -0.00064 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00031 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00085 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00071
46 8D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00006 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00043 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00130
51 9D-1 -0.00004 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 -0.00006 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00032 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00031
56 10F-1 -0.00008 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00016 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
60 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00052 -0.00003 0.00000 -0.00111 0.00000
62 2S -0.00055 -0.00004 0.00000 -0.00257 0.00000
63 3S 0.00004 -0.00002 0.00000 -0.00114 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.00011
65 4PY 0.00004 0.00000 0.00000 0.00017 0.00000
66 4PZ -0.00005 0.00000 0.00000 -0.00004 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023
68 5PY -0.00001 0.00000 0.00000 0.00061 0.00000
69 5PZ -0.00001 0.00000 0.00000 -0.00005 0.00000
70 6D 0 -0.00001 0.00000 0.00000 0.00007 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
72 6D-1 0.00002 0.00000 0.00000 0.00006 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00008 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00004
75 4 H 1S 0.00052 -0.00003 0.00000 -0.00111 0.00000
76 2S 0.00055 -0.00004 0.00000 -0.00257 0.00000
77 3S -0.00004 -0.00002 0.00000 -0.00114 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 -0.00011
79 4PY 0.00004 0.00000 0.00000 -0.00017 0.00000
80 4PZ 0.00005 0.00000 0.00000 -0.00004 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023
82 5PY -0.00001 0.00000 0.00000 -0.00061 0.00000
83 5PZ 0.00001 0.00000 0.00000 -0.00005 0.00000
84 6D 0 0.00001 0.00000 0.00000 0.00007 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
86 6D-1 0.00002 0.00000 0.00000 -0.00006 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00008 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004
21 22 23 24 25
21 9D-1 0.00054
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00001 0.00000 0.00006
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
26 10F-1 -0.00013 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00001 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
30 10F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.00044 0.00000 0.00073 0.00000
32 2S 0.00000 0.00098 0.00000 -0.00172 0.00000
33 3S 0.00000 0.00023 0.00000 -0.00042 0.00000
34 4S 0.00000 0.00029 0.00000 0.00007 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00107
36 5PY -0.00264 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.00173 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00145
39 6PY -0.00361 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -0.00004 0.00000 -0.00162 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00084
42 7PY -0.00150 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.00010 0.00000 -0.00008 0.00000
44 8D 0 0.00000 0.00002 0.00000 -0.00020 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
46 8D-1 -0.00045 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 -0.00002 0.00000 -0.00001 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -0.00011 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025
51 9D-1 -0.00029 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 -0.00002 0.00000 0.00002 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00002 0.00000 -0.00008 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006
56 10F-1 -0.00026 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00001 0.00000 -0.00004 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00051 0.00019 0.00000 0.00022 0.00000
62 2S 0.00032 0.00023 0.00000 0.00055 0.00000
63 3S 0.00112 0.00001 0.00000 0.00023 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
65 4PY 0.00004 -0.00002 0.00000 -0.00004 0.00000
66 4PZ -0.00009 0.00001 0.00000 0.00001 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
68 5PY -0.00017 -0.00001 0.00000 -0.00014 0.00000
69 5PZ 0.00008 0.00001 0.00000 0.00002 0.00000
70 6D 0 -0.00004 0.00000 0.00000 -0.00002 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
72 6D-1 0.00004 0.00000 0.00000 -0.00001 0.00000
73 6D+2 -0.00001 0.00000 0.00000 -0.00002 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
75 4 H 1S 0.00051 0.00019 0.00000 0.00022 0.00000
76 2S -0.00032 0.00023 0.00000 0.00055 0.00000
77 3S -0.00112 0.00001 0.00000 0.00023 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
79 4PY 0.00004 0.00002 0.00000 0.00004 0.00000
80 4PZ 0.00009 0.00001 0.00000 0.00001 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
82 5PY -0.00017 0.00001 0.00000 0.00014 0.00000
83 5PZ -0.00008 0.00001 0.00000 0.00002 0.00000
84 6D 0 0.00004 0.00000 0.00000 -0.00002 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
86 6D-1 0.00004 0.00000 0.00000 0.00001 0.00000
87 6D+2 0.00001 0.00000 0.00000 -0.00002 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
26 27 28 29 30
26 10F-1 0.00003
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00015 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00027 0.00000 0.00000 0.00000
33 3S 0.00000 -0.00007 0.00000 0.00000 0.00000
34 4S 0.00000 0.00002 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00029 0.00000
36 5PY 0.00082 0.00000 0.00000 0.00000 0.00009
37 5PZ 0.00000 -0.00026 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00039 0.00000
39 6PY 0.00108 0.00000 0.00000 0.00000 0.00014
40 6PZ 0.00000 -0.00024 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00022 0.00000
42 7PY 0.00040 0.00000 0.00000 0.00000 0.00009
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 -0.00003 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00004 0.00000
46 8D-1 0.00008 0.00000 0.00000 0.00000 0.00005
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00007 0.00000
51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00004
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
56 10F-1 0.00006 0.00000 0.00000 0.00000 0.00002
57 10F+2 0.00000 -0.00001 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00025 0.00003 0.00000 0.00000 -0.00005
62 2S 0.00018 0.00007 0.00000 0.00000 -0.00019
63 3S -0.00013 0.00004 0.00000 0.00000 -0.00018
64 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
65 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
68 5PY 0.00002 -0.00002 0.00000 0.00000 0.00003
69 5PZ -0.00001 0.00000 0.00000 0.00000 -0.00002
70 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S -0.00025 0.00003 0.00000 0.00000 0.00005
76 2S -0.00018 0.00007 0.00000 0.00000 0.00019
77 3S 0.00013 0.00004 0.00000 0.00000 0.00018
78 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
79 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
80 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
82 5PY 0.00002 0.00002 0.00000 0.00000 0.00003
83 5PZ 0.00001 0.00000 0.00000 0.00000 0.00002
84 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 C 1S 0.99225
32 2S -0.09097 0.20502
33 3S 0.02090 0.04659 0.01244
34 4S -0.02490 0.06939 0.01550 0.03319
35 5PX 0.00000 0.00000 0.00000 0.00000 0.03140
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00002 -0.00363 0.00016 -0.02474 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.04266
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00601 -0.01615 -0.00262 -0.02926 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02458
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00659 -0.01780 -0.00403 -0.00861 0.00000
44 8D 0 -0.00152 0.00495 0.00122 -0.00019 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00391
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00150 -0.00492 -0.00112 -0.00238 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00121 0.00332 0.00076 0.00038 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00722
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00233 -0.00556 -0.00124 -0.00235 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00092 0.00385 0.00092 0.00081 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00172
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 -0.00086 0.00315 0.00074 0.00094 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00005
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.01598 0.04064 0.00898 0.02131 0.00000
62 2S -0.01821 0.04811 0.01054 0.02875 0.00000
63 3S -0.00247 0.00495 0.00091 0.00565 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00062
65 4PY 0.00154 -0.00335 -0.00072 -0.00196 0.00000
66 4PZ -0.00085 0.00170 0.00037 0.00088 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00127
68 5PY 0.00013 -0.00100 -0.00017 -0.00218 0.00000
69 5PZ -0.00006 0.00061 0.00016 0.00034 0.00000
70 6D 0 0.00001 0.00005 0.00002 -0.00019 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00016
72 6D-1 0.00033 -0.00029 -0.00005 -0.00030 0.00000
73 6D+2 0.00016 -0.00022 -0.00004 -0.00032 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00021
75 4 H 1S -0.01598 0.04064 0.00898 0.02131 0.00000
76 2S -0.01821 0.04811 0.01054 0.02875 0.00000
77 3S -0.00247 0.00495 0.00091 0.00565 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00062
79 4PY -0.00154 0.00335 0.00072 0.00196 0.00000
80 4PZ -0.00085 0.00170 0.00037 0.00088 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00127
82 5PY -0.00013 0.00100 0.00017 0.00218 0.00000
83 5PZ -0.00006 0.00061 0.00016 0.00034 0.00000
84 6D 0 0.00001 0.00005 0.00002 -0.00019 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00016
86 6D-1 -0.00033 0.00029 0.00005 0.00030 0.00000
87 6D+2 0.00016 -0.00022 -0.00004 -0.00032 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00021
36 37 38 39 40
36 5PY 0.05962
37 5PZ 0.00000 0.06322
38 6PX 0.00000 0.00000 0.05795
39 6PY 0.07131 0.00000 0.00000 0.08577
40 6PZ 0.00000 0.06318 0.00000 0.00000 0.06407
41 7PX 0.00000 0.00000 0.03340 0.00000 0.00000
42 7PY 0.01842 0.00000 0.00000 0.02275 0.00000
43 7PZ 0.00000 0.00847 0.00000 0.00000 0.00934
44 8D 0 0.00000 0.00545 0.00000 0.00000 0.00505
45 8D+1 0.00000 0.00000 0.00531 0.00000 0.00000
46 8D-1 -0.00408 0.00000 0.00000 -0.00421 0.00000
47 8D+2 0.00000 0.00196 0.00000 0.00000 0.00226
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00293 0.00000 0.00000 0.00257
50 9D+1 0.00000 0.00000 0.00981 0.00000 0.00000
51 9D-1 -0.00448 0.00000 0.00000 -0.00485 0.00000
52 9D+2 0.00000 0.00106 0.00000 0.00000 0.00144
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00152 0.00000 0.00000 0.00124
55 10F+1 0.00000 0.00000 0.00234 0.00000 0.00000
56 10F-1 0.00079 0.00000 0.00000 0.00117 0.00000
57 10F+2 0.00000 0.00042 0.00000 0.00000 0.00020
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00007 0.00000 0.00000
60 10F-3 0.00001 0.00000 0.00000 -0.00001 0.00000
61 3 H 1S 0.03437 -0.02085 0.00000 0.04005 -0.02327
62 2S 0.06035 -0.03501 0.00000 0.06900 -0.03769
63 3S 0.02751 -0.00998 0.00000 0.03042 -0.01036
64 4PX 0.00000 0.00000 0.00085 0.00000 0.00000
65 4PY -0.00227 0.00234 0.00000 -0.00265 0.00252
66 4PZ 0.00218 -0.00088 0.00000 0.00261 -0.00097
67 5PX 0.00000 0.00000 0.00173 0.00000 0.00000
68 5PY -0.00410 0.00523 0.00000 -0.00453 0.00523
69 5PZ 0.00290 -0.00082 0.00000 0.00325 -0.00079
70 6D 0 0.00008 0.00055 0.00000 0.00013 0.00054
71 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
72 6D-1 -0.00107 0.00060 0.00000 -0.00127 0.00061
73 6D+2 -0.00044 0.00070 0.00000 -0.00050 0.00070
74 6D-2 0.00000 0.00000 -0.00029 0.00000 0.00000
75 4 H 1S -0.03437 -0.02085 0.00000 -0.04005 -0.02327
76 2S -0.06035 -0.03501 0.00000 -0.06900 -0.03769
77 3S -0.02751 -0.00998 0.00000 -0.03042 -0.01036
78 4PX 0.00000 0.00000 0.00085 0.00000 0.00000
79 4PY -0.00227 -0.00234 0.00000 -0.00265 -0.00252
80 4PZ -0.00218 -0.00088 0.00000 -0.00261 -0.00097
81 5PX 0.00000 0.00000 0.00173 0.00000 0.00000
82 5PY -0.00410 -0.00523 0.00000 -0.00453 -0.00523
83 5PZ -0.00290 -0.00082 0.00000 -0.00325 -0.00079
84 6D 0 -0.00008 0.00055 0.00000 -0.00013 0.00054
85 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
86 6D-1 -0.00107 -0.00060 0.00000 -0.00127 -0.00061
87 6D+2 0.00044 0.00070 0.00000 0.00050 0.00070
88 6D-2 0.00000 0.00000 0.00029 0.00000 0.00000
41 42 43 44 45
41 7PX 0.01925
42 7PY 0.00000 0.00679
43 7PZ 0.00000 0.00000 0.00283
44 8D 0 0.00000 0.00000 0.00038 0.00065
45 8D+1 0.00306 0.00000 0.00000 0.00000 0.00049
46 8D-1 0.00000 -0.00024 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00067 0.00004 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00028 0.00042 0.00000
50 9D+1 0.00565 0.00000 0.00000 0.00000 0.00090
51 9D-1 0.00000 -0.00060 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00055 -0.00007 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00008 0.00025 0.00000
55 10F+1 0.00135 0.00000 0.00000 0.00000 0.00021
56 10F-1 0.00000 0.00060 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.00019 0.00013 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00004 0.00000 0.00000 0.00000 0.00001
60 10F-3 0.00000 -0.00003 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00899 -0.00610 -0.00077 0.00000
62 2S 0.00000 0.01381 -0.00872 -0.00189 0.00000
63 3S 0.00000 0.00472 -0.00156 -0.00069 0.00000
64 4PX 0.00049 0.00000 0.00000 0.00000 0.00008
65 4PY 0.00000 -0.00060 0.00060 0.00012 0.00000
66 4PZ 0.00000 0.00067 -0.00026 -0.00003 0.00000
67 5PX 0.00100 0.00000 0.00000 0.00000 0.00016
68 5PY 0.00000 -0.00070 0.00081 0.00045 0.00000
69 5PZ 0.00000 0.00056 -0.00024 -0.00009 0.00000
70 6D 0 0.00000 0.00008 0.00006 0.00005 0.00000
71 6D+1 0.00012 0.00000 0.00000 0.00000 0.00002
72 6D-1 0.00000 -0.00031 0.00011 0.00005 0.00000
73 6D+2 0.00000 -0.00010 0.00012 0.00006 0.00000
74 6D-2 -0.00017 0.00000 0.00000 0.00000 -0.00003
75 4 H 1S 0.00000 -0.00899 -0.00610 -0.00077 0.00000
76 2S 0.00000 -0.01381 -0.00872 -0.00189 0.00000
77 3S 0.00000 -0.00472 -0.00156 -0.00069 0.00000
78 4PX 0.00049 0.00000 0.00000 0.00000 0.00008
79 4PY 0.00000 -0.00060 -0.00060 -0.00012 0.00000
80 4PZ 0.00000 -0.00067 -0.00026 -0.00003 0.00000
81 5PX 0.00100 0.00000 0.00000 0.00000 0.00016
82 5PY 0.00000 -0.00070 -0.00081 -0.00045 0.00000
83 5PZ 0.00000 -0.00056 -0.00024 -0.00009 0.00000
84 6D 0 0.00000 -0.00008 0.00006 0.00005 0.00000
85 6D+1 0.00012 0.00000 0.00000 0.00000 0.00002
86 6D-1 0.00000 -0.00031 -0.00011 -0.00005 0.00000
87 6D+2 0.00000 0.00010 0.00012 0.00006 0.00000
88 6D-2 0.00017 0.00000 0.00000 0.00000 0.00003
46 47 48 49 50
46 8D-1 0.00122
47 8D+2 0.00000 0.00017
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00034
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00166
51 9D-1 0.00103 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00016 0.00000 -0.00009 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00005 0.00000 0.00018 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00040
56 10F-1 0.00028 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.00006 0.00000 0.00009 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
60 10F-3 -0.00003 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00386 -0.00157 0.00000 -0.00027 0.00000
62 2S -0.00859 -0.00217 0.00000 -0.00094 0.00000
63 3S -0.00537 -0.00042 0.00000 -0.00027 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00014
65 4PY 0.00024 0.00015 0.00000 0.00006 0.00000
66 4PZ -0.00016 -0.00007 0.00000 -0.00002 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00029
68 5PY 0.00081 0.00018 0.00000 0.00027 0.00000
69 5PZ -0.00051 -0.00004 0.00000 -0.00009 0.00000
70 6D 0 0.00004 0.00002 0.00000 0.00002 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004
72 6D-1 0.00009 0.00002 0.00000 0.00003 0.00000
73 6D+2 0.00007 0.00003 0.00000 0.00004 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00005
75 4 H 1S 0.00386 -0.00157 0.00000 -0.00027 0.00000
76 2S 0.00859 -0.00217 0.00000 -0.00094 0.00000
77 3S 0.00537 -0.00042 0.00000 -0.00027 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00014
79 4PY 0.00024 -0.00015 0.00000 -0.00006 0.00000
80 4PZ 0.00016 -0.00007 0.00000 -0.00002 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00029
82 5PY 0.00081 -0.00018 0.00000 -0.00027 0.00000
83 5PZ 0.00051 -0.00004 0.00000 -0.00009 0.00000
84 6D 0 -0.00004 0.00002 0.00000 0.00002 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004
86 6D-1 0.00009 -0.00002 0.00000 -0.00003 0.00000
87 6D+2 -0.00007 0.00003 0.00000 0.00004 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005
51 52 53 54 55
51 9D-1 0.00089
52 9D+2 0.00000 0.00018
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00009 0.00000 0.00012
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
56 10F-1 0.00019 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.00008 0.00000 0.00008 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.00002 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00374 -0.00142 0.00000 0.00026 0.00000
62 2S -0.00797 -0.00179 0.00000 0.00002 0.00000
63 3S -0.00475 -0.00032 0.00000 -0.00013 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
65 4PY 0.00024 0.00012 0.00000 0.00000 0.00000
66 4PZ -0.00017 -0.00006 0.00000 0.00001 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
68 5PY 0.00071 0.00010 0.00000 0.00012 0.00000
69 5PZ -0.00046 -0.00001 0.00000 -0.00003 0.00000
70 6D 0 0.00003 0.00001 0.00000 0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
72 6D-1 0.00009 0.00001 0.00000 0.00001 0.00000
73 6D+2 0.00006 0.00001 0.00000 0.00002 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
75 4 H 1S 0.00374 -0.00142 0.00000 0.00026 0.00000
76 2S 0.00797 -0.00179 0.00000 0.00002 0.00000
77 3S 0.00475 -0.00032 0.00000 -0.00013 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
79 4PY 0.00024 -0.00012 0.00000 0.00000 0.00000
80 4PZ 0.00017 -0.00006 0.00000 0.00001 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
82 5PY 0.00071 -0.00010 0.00000 -0.00012 0.00000
83 5PZ 0.00046 -0.00001 0.00000 -0.00003 0.00000
84 6D 0 -0.00003 0.00001 0.00000 0.00001 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
86 6D-1 0.00009 -0.00001 0.00000 -0.00001 0.00000
87 6D+2 -0.00006 0.00001 0.00000 0.00002 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
56 57 58 59 60
56 10F-1 0.00013
57 10F+2 0.00000 0.00005
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00007 0.00048 0.00000 0.00000 0.00005
62 2S -0.00077 0.00047 0.00000 0.00000 0.00014
63 3S -0.00086 0.00002 0.00000 0.00000 0.00011
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000
66 4PZ 0.00003 0.00002 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00013 0.00003 0.00000 0.00000 -0.00002
69 5PZ -0.00007 -0.00001 0.00000 0.00000 0.00001
70 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00007 0.00048 0.00000 0.00000 -0.00005
76 2S 0.00077 0.00047 0.00000 0.00000 -0.00014
77 3S 0.00086 0.00002 0.00000 0.00000 -0.00011
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00003 0.00000 0.00000 0.00000
80 4PZ -0.00003 0.00002 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00013 -0.00003 0.00000 0.00000 -0.00002
83 5PZ 0.00007 -0.00001 0.00000 0.00000 -0.00001
84 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
87 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.03669
62 2S 0.06231 0.11203
63 3S 0.02556 0.05077 0.02734
64 4PX 0.00000 0.00000 0.00000 0.00001
65 4PY -0.00284 -0.00474 -0.00181 0.00000 0.00023
66 4PZ 0.00188 0.00310 0.00120 0.00000 -0.00014
67 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
68 5PY -0.00506 -0.00973 -0.00465 0.00000 0.00041
69 5PZ 0.00254 0.00504 0.00257 0.00000 -0.00018
70 6D 0 -0.00020 -0.00043 -0.00023 0.00000 0.00002
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00089 -0.00157 -0.00065 0.00000 0.00007
73 6D+2 -0.00057 -0.00105 -0.00045 0.00000 0.00005
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S -0.00773 -0.02149 -0.01726 0.00000 0.00006
76 2S -0.02149 -0.05235 -0.03791 0.00000 0.00069
77 3S -0.01726 -0.03791 -0.02382 0.00000 0.00094
78 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
79 4PY -0.00006 -0.00069 -0.00094 0.00000 -0.00004
80 4PZ -0.00066 -0.00138 -0.00086 0.00000 0.00003
81 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
82 5PY -0.00135 -0.00356 -0.00303 0.00000 0.00000
83 5PZ -0.00180 -0.00377 -0.00240 0.00000 0.00010
84 6D 0 -0.00013 -0.00013 0.00006 0.00000 0.00002
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.00040 -0.00077 -0.00046 0.00000 0.00002
87 6D+2 0.00004 0.00018 0.00023 0.00000 0.00001
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 4PZ 0.00011
67 5PX 0.00000 0.00005
68 5PY -0.00023 0.00000 0.00102
69 5PZ 0.00013 0.00000 -0.00046 0.00029
70 6D 0 0.00000 0.00000 0.00007 -0.00002 0.00001
71 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
72 6D-1 -0.00005 0.00000 0.00014 -0.00007 0.00000
73 6D+2 -0.00003 0.00000 0.00011 -0.00005 0.00001
74 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
75 4 H 1S -0.00066 0.00000 0.00135 -0.00180 -0.00013
76 2S -0.00138 0.00000 0.00356 -0.00377 -0.00013
77 3S -0.00086 0.00000 0.00303 -0.00240 0.00006
78 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
79 4PY -0.00003 0.00000 0.00000 -0.00010 -0.00002
80 4PZ -0.00005 0.00000 0.00008 -0.00009 -0.00001
81 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
82 5PY -0.00008 0.00000 0.00013 -0.00028 -0.00002
83 5PZ -0.00009 0.00000 0.00028 -0.00020 0.00001
84 6D 0 -0.00001 0.00000 0.00002 0.00001 0.00000
85 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
86 6D-1 -0.00003 0.00000 0.00003 -0.00005 -0.00001
87 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
88 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
71 72 73 74 75
71 6D+1 0.00000
72 6D-1 0.00000 0.00003
73 6D+2 0.00000 0.00002 0.00001
74 6D-2 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 0.00040 0.00004 0.00000 0.03669
76 2S 0.00000 0.00077 0.00018 0.00000 0.06231
77 3S 0.00000 0.00046 0.00023 0.00000 0.02556
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00002 -0.00001 0.00000 0.00284
80 4PZ 0.00000 0.00003 0.00000 0.00000 0.00188
81 5PX 0.00001 0.00000 0.00000 -0.00001 0.00000
82 5PY 0.00000 0.00003 -0.00001 0.00000 0.00506
83 5PZ 0.00000 0.00005 0.00002 0.00000 0.00254
84 6D 0 0.00000 0.00001 0.00000 0.00000 -0.00020
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00001 0.00000 0.00000 0.00089
87 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00057
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 2S 0.11203
77 3S 0.05077 0.02734
78 4PX 0.00000 0.00000 0.00001
79 4PY 0.00474 0.00181 0.00000 0.00023
80 4PZ 0.00310 0.00120 0.00000 0.00014 0.00011
81 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
82 5PY 0.00973 0.00465 0.00000 0.00041 0.00023
83 5PZ 0.00504 0.00257 0.00000 0.00018 0.00013
84 6D 0 -0.00043 -0.00023 0.00000 -0.00002 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00157 0.00065 0.00000 0.00007 0.00005
87 6D+2 -0.00105 -0.00045 0.00000 -0.00005 -0.00003
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 5PX 0.00005
82 5PY 0.00000 0.00102
83 5PZ 0.00000 0.00046 0.00029
84 6D 0 0.00000 -0.00007 -0.00002 0.00001
85 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00014 0.00007 0.00000 0.00000
87 6D+2 0.00000 -0.00011 -0.00005 0.00001 0.00000
88 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
86 87 88
86 6D-1 0.00003
87 6D+2 -0.00002 0.00001
88 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00028
2 2S -0.12225 0.27796
3 3S 0.01120 0.07654 0.02325
4 4S -0.06942 0.17743 0.05013 0.12880
5 5PX 0.00000 0.00000 0.00000 0.00000 0.07491
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01271 0.03250 0.01114 0.05676 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.09709
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01034 0.03780 0.01332 0.06852 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06826
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01626 0.04385 0.01368 0.05253 0.00000
14 8D 0 -0.00040 0.00109 0.00020 -0.00106 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00284
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00002 -0.00024 -0.00008 -0.00019 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00157 0.00154 0.00013 -0.00328 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00875
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00003 -0.00051 -0.00016 -0.00056 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00056 -0.00096 -0.00021 0.00030 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00165
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 -0.00004 0.00008 0.00003 0.00020 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00044
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00554 -0.01197 -0.00214 0.00920 0.00000
32 2S -0.00869 0.01689 0.00262 -0.02998 0.00000
33 3S -0.00138 0.00196 0.00005 -0.00853 0.00000
34 4S -0.00522 0.00941 0.00242 0.00063 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.04850
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.01386 0.03132 0.00732 0.00022 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.06589
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00830 0.02368 0.00543 -0.00240 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.03797
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00439 0.01026 0.00286 0.00785 0.00000
44 8D 0 -0.00232 0.00640 0.00163 0.00147 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00604
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 -0.00012 0.00037 0.00011 0.00060 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00222 0.00797 0.00218 0.00379 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.01115
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00139 -0.00178 -0.00043 -0.00043 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00111 0.00269 0.00068 0.00052 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00266
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 -0.00072 0.00132 0.00032 0.00010 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00008
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
62 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
63 3S 0.00003 0.00037 0.00029 0.00272 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
65 4PY -0.00059 0.00123 0.00032 0.00073 0.00000
66 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
68 5PY -0.00191 0.00417 0.00105 0.00125 0.00000
69 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
70 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
72 6D-1 -0.00031 0.00066 0.00017 0.00030 0.00000
73 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00033
75 4 H 1S 0.00233 -0.00579 -0.00157 -0.00519 0.00000
76 2S 0.00807 -0.01745 -0.00454 -0.00985 0.00000
77 3S 0.00003 0.00037 0.00029 0.00272 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00096
79 4PY 0.00059 -0.00123 -0.00032 -0.00073 0.00000
80 4PZ 0.00017 -0.00041 -0.00011 -0.00033 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00197
82 5PY 0.00191 -0.00417 -0.00105 -0.00125 0.00000
83 5PZ 0.00169 -0.00316 -0.00085 -0.00202 0.00000
84 6D 0 -0.00012 0.00016 0.00003 -0.00009 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00024
86 6D-1 0.00031 -0.00066 -0.00017 -0.00030 0.00000
87 6D+2 -0.00025 0.00064 0.00016 0.00024 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00033
6 7 8 9 10
6 5PY 0.13007
7 5PZ 0.00000 0.09588
8 6PX 0.00000 0.00000 0.12585
9 6PY 0.16509 0.00000 0.00000 0.20955
10 6PZ 0.00000 0.11830 0.00000 0.00000 0.14602
11 7PX 0.00000 0.00000 0.08848 0.00000 0.00000
12 7PY 0.12731 0.00000 0.00000 0.16151 0.00000
13 7PZ 0.00000 0.07017 0.00000 0.00000 0.08652
14 8D 0 0.00000 -0.00428 0.00000 0.00000 -0.00530
15 8D+1 0.00000 0.00000 -0.00368 0.00000 0.00000
16 8D-1 -0.00241 0.00000 0.00000 -0.00306 0.00000
17 8D+2 0.00000 -0.00013 0.00000 0.00000 -0.00016
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.01086 0.00000 0.00000 -0.01346
20 9D+1 0.00000 0.00000 -0.01134 0.00000 0.00000
21 9D-1 -0.00784 0.00000 0.00000 -0.00996 0.00000
22 9D+2 0.00000 -0.00048 0.00000 0.00000 -0.00058
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00224 0.00000 0.00000 0.00278
25 10F+1 0.00000 0.00000 0.00214 0.00000 0.00000
26 10F-1 0.00175 0.00000 0.00000 0.00222 0.00000
27 10F+2 0.00000 0.00040 0.00000 0.00000 0.00049
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00057 0.00000 0.00000
30 10F-3 0.00070 0.00000 0.00000 0.00089 0.00000
31 2 C 1S 0.00000 0.02645 0.00000 0.00000 0.03287
32 2S 0.00000 -0.06466 0.00000 0.00000 -0.07822
33 3S 0.00000 -0.01638 0.00000 0.00000 -0.01981
34 4S 0.00000 0.00461 0.00000 0.00000 0.00648
35 5PX 0.00000 0.00000 0.06286 0.00000 0.00000
36 5PY 0.01012 0.00000 0.00000 0.01320 0.00000
37 5PZ 0.00000 -0.05923 0.00000 0.00000 -0.07414
38 6PX 0.00000 0.00000 0.08540 0.00000 0.00000
39 6PY 0.01994 0.00000 0.00000 0.02572 0.00000
40 6PZ 0.00000 -0.05672 0.00000 0.00000 -0.07108
41 7PX 0.00000 0.00000 0.04922 0.00000 0.00000
42 7PY 0.01504 0.00000 0.00000 0.01919 0.00000
43 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00055
44 8D 0 0.00000 -0.00602 0.00000 0.00000 -0.00750
45 8D+1 0.00000 0.00000 0.00783 0.00000 0.00000
46 8D-1 0.01031 0.00000 0.00000 0.01305 0.00000
47 8D+2 0.00000 -0.00028 0.00000 0.00000 -0.00042
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00229 0.00000 0.00000 -0.00288
50 9D+1 0.00000 0.00000 0.01445 0.00000 0.00000
51 9D-1 0.00769 0.00000 0.00000 0.00974 0.00000
52 9D+2 0.00000 0.00037 0.00000 0.00000 0.00041
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00232 0.00000 0.00000 -0.00287
55 10F+1 0.00000 0.00000 0.00344 0.00000 0.00000
56 10F-1 0.00398 0.00000 0.00000 0.00506 0.00000
57 10F+2 0.00000 -0.00123 0.00000 0.00000 -0.00151
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00010 0.00000 0.00000
60 10F-3 -0.00033 0.00000 0.00000 -0.00042 0.00000
61 3 H 1S -0.01168 0.00667 0.00000 -0.01462 0.00886
62 2S -0.04180 0.01635 0.00000 -0.05268 0.02113
63 3S -0.03599 0.00918 0.00000 -0.04551 0.01149
64 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
65 4PY 0.00066 -0.00103 0.00000 0.00082 -0.00133
66 4PZ 0.00029 0.00024 0.00000 0.00039 0.00032
67 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
68 5PY 0.00544 -0.00424 0.00000 0.00688 -0.00534
69 5PZ -0.00312 -0.00015 0.00000 -0.00394 -0.00014
70 6D 0 0.00059 -0.00057 0.00000 0.00075 -0.00071
71 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
72 6D-1 0.00002 -0.00038 0.00000 0.00002 -0.00049
73 6D+2 0.00035 -0.00052 0.00000 0.00045 -0.00065
74 6D-2 0.00000 0.00000 -0.00043 0.00000 0.00000
75 4 H 1S 0.01168 0.00667 0.00000 0.01462 0.00886
76 2S 0.04180 0.01635 0.00000 0.05268 0.02113
77 3S 0.03599 0.00918 0.00000 0.04551 0.01149
78 4PX 0.00000 0.00000 0.00125 0.00000 0.00000
79 4PY 0.00066 0.00103 0.00000 0.00082 0.00133
80 4PZ -0.00029 0.00024 0.00000 -0.00039 0.00032
81 5PX 0.00000 0.00000 0.00255 0.00000 0.00000
82 5PY 0.00544 0.00424 0.00000 0.00688 0.00534
83 5PZ 0.00312 -0.00015 0.00000 0.00394 -0.00014
84 6D 0 -0.00059 -0.00057 0.00000 -0.00075 -0.00071
85 6D+1 0.00000 0.00000 0.00032 0.00000 0.00000
86 6D-1 0.00002 0.00038 0.00000 0.00002 0.00049
87 6D+2 -0.00035 -0.00052 0.00000 -0.00045 -0.00065
88 6D-2 0.00000 0.00000 0.00043 0.00000 0.00000
11 12 13 14 15
11 7PX 0.06221
12 7PY 0.00000 0.12748
13 7PZ 0.00000 0.00000 0.05346
14 8D 0 0.00000 0.00000 -0.00292 0.00022
15 8D+1 -0.00259 0.00000 0.00000 0.00000 0.00011
16 8D-1 0.00000 -0.00208 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.00011 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00760 0.00053 0.00000
20 9D+1 -0.00798 0.00000 0.00000 0.00000 0.00033
21 9D-1 0.00000 -0.00722 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.00033 0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00151 -0.00012 0.00000
25 10F+1 0.00150 0.00000 0.00000 0.00000 -0.00006
26 10F-1 0.00000 0.00156 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00029 -0.00002 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00040 0.00000 0.00000 0.00000 -0.00002
30 10F-3 0.00000 0.00068 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.01402 -0.00156 0.00000
32 2S 0.00000 0.00000 -0.03475 0.00362 0.00000
33 3S 0.00000 0.00000 -0.00926 0.00088 0.00000
34 4S 0.00000 0.00000 0.00838 0.00004 0.00000
35 5PX 0.04420 0.00000 0.00000 0.00000 -0.00184
36 5PY 0.00000 -0.00309 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 -0.04265 0.00301 0.00000
38 6PX 0.06004 0.00000 0.00000 0.00000 -0.00250
39 6PY 0.00000 0.00410 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 -0.04204 0.00280 0.00000
41 7PX 0.03460 0.00000 0.00000 0.00000 -0.00144
42 7PY 0.00000 0.01091 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.00056 0.00006 0.00000
44 8D 0 0.00000 0.00000 -0.00379 0.00035 0.00000
45 8D+1 0.00551 0.00000 0.00000 0.00000 -0.00023
46 8D-1 0.00000 0.01117 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.00049 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00098 0.00019 0.00000
50 9D+1 0.01016 0.00000 0.00000 0.00000 -0.00042
51 9D-1 0.00000 0.00865 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.00019 -0.00005 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00133 0.00014 0.00000
55 10F+1 0.00242 0.00000 0.00000 0.00000 -0.00010
56 10F-1 0.00000 0.00379 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.00064 0.00008 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00007 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 -0.00033 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.01923 0.00715 -0.00027 0.00000
62 2S 0.00000 -0.05497 0.01411 -0.00080 0.00000
63 3S 0.00000 -0.04193 0.00722 -0.00041 0.00000
64 4PX 0.00088 0.00000 0.00000 0.00000 -0.00004
65 4PY 0.00000 0.00115 -0.00090 0.00005 0.00000
66 4PZ 0.00000 -0.00019 0.00026 -0.00001 0.00000
67 5PX 0.00179 0.00000 0.00000 0.00000 -0.00007
68 5PY 0.00000 0.00633 -0.00297 0.00023 0.00000
69 5PZ 0.00000 -0.00375 -0.00028 -0.00002 0.00000
70 6D 0 0.00000 0.00057 -0.00042 0.00003 0.00000
71 6D+1 0.00022 0.00000 0.00000 0.00000 -0.00001
72 6D-1 0.00000 0.00026 -0.00026 0.00002 0.00000
73 6D+2 0.00000 0.00045 -0.00036 0.00003 0.00000
74 6D-2 -0.00030 0.00000 0.00000 0.00000 0.00001
75 4 H 1S 0.00000 0.01923 0.00715 -0.00027 0.00000
76 2S 0.00000 0.05497 0.01411 -0.00080 0.00000
77 3S 0.00000 0.04193 0.00722 -0.00041 0.00000
78 4PX 0.00088 0.00000 0.00000 0.00000 -0.00004
79 4PY 0.00000 0.00115 0.00090 -0.00005 0.00000
80 4PZ 0.00000 0.00019 0.00026 -0.00001 0.00000
81 5PX 0.00179 0.00000 0.00000 0.00000 -0.00007
82 5PY 0.00000 0.00633 0.00297 -0.00023 0.00000
83 5PZ 0.00000 0.00375 -0.00028 -0.00002 0.00000
84 6D 0 0.00000 -0.00057 -0.00042 0.00003 0.00000
85 6D+1 0.00022 0.00000 0.00000 0.00000 -0.00001
86 6D-1 0.00000 0.00026 0.00026 -0.00002 0.00000
87 6D+2 0.00000 -0.00045 -0.00036 0.00003 0.00000
88 6D-2 0.00030 0.00000 0.00000 0.00000 -0.00001
16 17 18 19 20
16 8D-1 0.00007
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00001 0.00000 0.00134
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00102
21 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00004 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00029 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00019
26 10F-1 -0.00005 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 -0.00005 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00005
30 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00004 0.00000 -0.00345 0.00000
32 2S 0.00000 -0.00002 0.00000 0.00741 0.00000
33 3S 0.00000 0.00000 0.00000 0.00184 0.00000
34 4S 0.00000 -0.00005 0.00000 -0.00068 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 -0.00567
36 5PY -0.00141 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00007 0.00000 0.00793 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00770
39 6PY -0.00182 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00007 0.00000 0.00752 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00444
42 7PY -0.00064 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00031 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00085 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00071
46 8D-1 -0.00009 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00006 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00043 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00130
51 9D-1 -0.00004 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 -0.00006 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00032 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00031
56 10F-1 -0.00008 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00016 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
60 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00052 -0.00003 0.00000 -0.00111 0.00000
62 2S -0.00055 -0.00004 0.00000 -0.00257 0.00000
63 3S 0.00004 -0.00002 0.00000 -0.00114 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.00011
65 4PY 0.00004 0.00000 0.00000 0.00017 0.00000
66 4PZ -0.00005 0.00000 0.00000 -0.00004 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023
68 5PY -0.00001 0.00000 0.00000 0.00061 0.00000
69 5PZ -0.00001 0.00000 0.00000 -0.00005 0.00000
70 6D 0 -0.00001 0.00000 0.00000 0.00007 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
72 6D-1 0.00002 0.00000 0.00000 0.00006 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00008 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00004
75 4 H 1S 0.00052 -0.00003 0.00000 -0.00111 0.00000
76 2S 0.00055 -0.00004 0.00000 -0.00257 0.00000
77 3S -0.00004 -0.00002 0.00000 -0.00114 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 -0.00011
79 4PY 0.00004 0.00000 0.00000 -0.00017 0.00000
80 4PZ 0.00005 0.00000 0.00000 -0.00004 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023
82 5PY -0.00001 0.00000 0.00000 -0.00061 0.00000
83 5PZ 0.00001 0.00000 0.00000 -0.00005 0.00000
84 6D 0 0.00001 0.00000 0.00000 0.00007 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00003
86 6D-1 0.00002 0.00000 0.00000 -0.00006 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00008 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00004
21 22 23 24 25
21 9D-1 0.00054
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 -0.00001 0.00000 0.00006
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00004
26 10F-1 -0.00013 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00001 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
30 10F-3 -0.00004 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.00044 0.00000 0.00073 0.00000
32 2S 0.00000 0.00098 0.00000 -0.00172 0.00000
33 3S 0.00000 0.00023 0.00000 -0.00042 0.00000
34 4S 0.00000 0.00029 0.00000 0.00007 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00107
36 5PY -0.00264 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 -0.00173 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00145
39 6PY -0.00361 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -0.00004 0.00000 -0.00162 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00084
42 7PY -0.00150 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -0.00010 0.00000 -0.00008 0.00000
44 8D 0 0.00000 0.00002 0.00000 -0.00020 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00013
46 8D-1 -0.00045 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 -0.00002 0.00000 -0.00001 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -0.00011 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00025
51 9D-1 -0.00029 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 -0.00002 0.00000 0.00002 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00002 0.00000 -0.00008 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00006
56 10F-1 -0.00026 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00001 0.00000 -0.00004 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00002 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00051 0.00019 0.00000 0.00022 0.00000
62 2S 0.00032 0.00023 0.00000 0.00055 0.00000
63 3S 0.00112 0.00001 0.00000 0.00023 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
65 4PY 0.00004 -0.00002 0.00000 -0.00004 0.00000
66 4PZ -0.00009 0.00001 0.00000 0.00001 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
68 5PY -0.00017 -0.00001 0.00000 -0.00014 0.00000
69 5PZ 0.00008 0.00001 0.00000 0.00002 0.00000
70 6D 0 -0.00004 0.00000 0.00000 -0.00002 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
72 6D-1 0.00004 0.00000 0.00000 -0.00001 0.00000
73 6D+2 -0.00001 0.00000 0.00000 -0.00002 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
75 4 H 1S 0.00051 0.00019 0.00000 0.00022 0.00000
76 2S -0.00032 0.00023 0.00000 0.00055 0.00000
77 3S -0.00112 0.00001 0.00000 0.00023 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00002
79 4PY 0.00004 0.00002 0.00000 0.00004 0.00000
80 4PZ 0.00009 0.00001 0.00000 0.00001 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00004
82 5PY -0.00017 0.00001 0.00000 0.00014 0.00000
83 5PZ -0.00008 0.00001 0.00000 0.00002 0.00000
84 6D 0 0.00004 0.00000 0.00000 -0.00002 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
86 6D-1 0.00004 0.00000 0.00000 0.00001 0.00000
87 6D+2 0.00001 0.00000 0.00000 -0.00002 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
26 27 28 29 30
26 10F-1 0.00003
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00015 0.00000 0.00000 0.00000
32 2S 0.00000 -0.00027 0.00000 0.00000 0.00000
33 3S 0.00000 -0.00007 0.00000 0.00000 0.00000
34 4S 0.00000 0.00002 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00029 0.00000
36 5PY 0.00082 0.00000 0.00000 0.00000 0.00009
37 5PZ 0.00000 -0.00026 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00039 0.00000
39 6PY 0.00108 0.00000 0.00000 0.00000 0.00014
40 6PZ 0.00000 -0.00024 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00022 0.00000
42 7PY 0.00040 0.00000 0.00000 0.00000 0.00009
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 -0.00003 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00004 0.00000
46 8D-1 0.00008 0.00000 0.00000 0.00000 0.00005
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00007 0.00000
51 9D-1 0.00004 0.00000 0.00000 0.00000 0.00004
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00001 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
56 10F-1 0.00006 0.00000 0.00000 0.00000 0.00002
57 10F+2 0.00000 -0.00001 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00025 0.00003 0.00000 0.00000 -0.00005
62 2S 0.00018 0.00007 0.00000 0.00000 -0.00019
63 3S -0.00013 0.00004 0.00000 0.00000 -0.00018
64 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
65 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
68 5PY 0.00002 -0.00002 0.00000 0.00000 0.00003
69 5PZ -0.00001 0.00000 0.00000 0.00000 -0.00002
70 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S -0.00025 0.00003 0.00000 0.00000 0.00005
76 2S -0.00018 0.00007 0.00000 0.00000 0.00019
77 3S 0.00013 0.00004 0.00000 0.00000 0.00018
78 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
79 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
80 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
82 5PY 0.00002 0.00002 0.00000 0.00000 0.00003
83 5PZ 0.00001 0.00000 0.00000 0.00000 0.00002
84 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 C 1S 0.99225
32 2S -0.09097 0.20502
33 3S 0.02090 0.04659 0.01244
34 4S -0.02490 0.06939 0.01550 0.03319
35 5PX 0.00000 0.00000 0.00000 0.00000 0.03140
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00002 -0.00363 0.00016 -0.02474 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.04266
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00601 -0.01615 -0.00262 -0.02926 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.02458
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00659 -0.01780 -0.00403 -0.00861 0.00000
44 8D 0 -0.00152 0.00495 0.00122 -0.00019 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00391
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00150 -0.00492 -0.00112 -0.00238 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00121 0.00332 0.00076 0.00038 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00722
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00233 -0.00556 -0.00124 -0.00235 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00092 0.00385 0.00092 0.00081 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00172
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 -0.00086 0.00315 0.00074 0.00094 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00005
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.01598 0.04064 0.00898 0.02131 0.00000
62 2S -0.01821 0.04811 0.01054 0.02875 0.00000
63 3S -0.00247 0.00495 0.00091 0.00565 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00062
65 4PY 0.00154 -0.00335 -0.00072 -0.00196 0.00000
66 4PZ -0.00085 0.00170 0.00037 0.00088 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00127
68 5PY 0.00013 -0.00100 -0.00017 -0.00218 0.00000
69 5PZ -0.00006 0.00061 0.00016 0.00034 0.00000
70 6D 0 0.00001 0.00005 0.00002 -0.00019 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00016
72 6D-1 0.00033 -0.00029 -0.00005 -0.00030 0.00000
73 6D+2 0.00016 -0.00022 -0.00004 -0.00032 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00021
75 4 H 1S -0.01598 0.04064 0.00898 0.02131 0.00000
76 2S -0.01821 0.04811 0.01054 0.02875 0.00000
77 3S -0.00247 0.00495 0.00091 0.00565 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00062
79 4PY -0.00154 0.00335 0.00072 0.00196 0.00000
80 4PZ -0.00085 0.00170 0.00037 0.00088 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00127
82 5PY -0.00013 0.00100 0.00017 0.00218 0.00000
83 5PZ -0.00006 0.00061 0.00016 0.00034 0.00000
84 6D 0 0.00001 0.00005 0.00002 -0.00019 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00016
86 6D-1 -0.00033 0.00029 0.00005 0.00030 0.00000
87 6D+2 0.00016 -0.00022 -0.00004 -0.00032 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00021
36 37 38 39 40
36 5PY 0.05962
37 5PZ 0.00000 0.06322
38 6PX 0.00000 0.00000 0.05795
39 6PY 0.07131 0.00000 0.00000 0.08577
40 6PZ 0.00000 0.06318 0.00000 0.00000 0.06407
41 7PX 0.00000 0.00000 0.03340 0.00000 0.00000
42 7PY 0.01842 0.00000 0.00000 0.02275 0.00000
43 7PZ 0.00000 0.00847 0.00000 0.00000 0.00934
44 8D 0 0.00000 0.00545 0.00000 0.00000 0.00505
45 8D+1 0.00000 0.00000 0.00531 0.00000 0.00000
46 8D-1 -0.00408 0.00000 0.00000 -0.00421 0.00000
47 8D+2 0.00000 0.00196 0.00000 0.00000 0.00226
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00293 0.00000 0.00000 0.00257
50 9D+1 0.00000 0.00000 0.00981 0.00000 0.00000
51 9D-1 -0.00448 0.00000 0.00000 -0.00485 0.00000
52 9D+2 0.00000 0.00106 0.00000 0.00000 0.00144
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00152 0.00000 0.00000 0.00124
55 10F+1 0.00000 0.00000 0.00234 0.00000 0.00000
56 10F-1 0.00079 0.00000 0.00000 0.00117 0.00000
57 10F+2 0.00000 0.00042 0.00000 0.00000 0.00020
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00007 0.00000 0.00000
60 10F-3 0.00001 0.00000 0.00000 -0.00001 0.00000
61 3 H 1S 0.03437 -0.02085 0.00000 0.04005 -0.02327
62 2S 0.06035 -0.03501 0.00000 0.06900 -0.03769
63 3S 0.02751 -0.00998 0.00000 0.03042 -0.01036
64 4PX 0.00000 0.00000 0.00085 0.00000 0.00000
65 4PY -0.00227 0.00234 0.00000 -0.00265 0.00252
66 4PZ 0.00218 -0.00088 0.00000 0.00261 -0.00097
67 5PX 0.00000 0.00000 0.00173 0.00000 0.00000
68 5PY -0.00410 0.00523 0.00000 -0.00453 0.00523
69 5PZ 0.00290 -0.00082 0.00000 0.00325 -0.00079
70 6D 0 0.00008 0.00055 0.00000 0.00013 0.00054
71 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
72 6D-1 -0.00107 0.00060 0.00000 -0.00127 0.00061
73 6D+2 -0.00044 0.00070 0.00000 -0.00050 0.00070
74 6D-2 0.00000 0.00000 -0.00029 0.00000 0.00000
75 4 H 1S -0.03437 -0.02085 0.00000 -0.04005 -0.02327
76 2S -0.06035 -0.03501 0.00000 -0.06900 -0.03769
77 3S -0.02751 -0.00998 0.00000 -0.03042 -0.01036
78 4PX 0.00000 0.00000 0.00085 0.00000 0.00000
79 4PY -0.00227 -0.00234 0.00000 -0.00265 -0.00252
80 4PZ -0.00218 -0.00088 0.00000 -0.00261 -0.00097
81 5PX 0.00000 0.00000 0.00173 0.00000 0.00000
82 5PY -0.00410 -0.00523 0.00000 -0.00453 -0.00523
83 5PZ -0.00290 -0.00082 0.00000 -0.00325 -0.00079
84 6D 0 -0.00008 0.00055 0.00000 -0.00013 0.00054
85 6D+1 0.00000 0.00000 0.00021 0.00000 0.00000
86 6D-1 -0.00107 -0.00060 0.00000 -0.00127 -0.00061
87 6D+2 0.00044 0.00070 0.00000 0.00050 0.00070
88 6D-2 0.00000 0.00000 0.00029 0.00000 0.00000
41 42 43 44 45
41 7PX 0.01925
42 7PY 0.00000 0.00679
43 7PZ 0.00000 0.00000 0.00283
44 8D 0 0.00000 0.00000 0.00038 0.00065
45 8D+1 0.00306 0.00000 0.00000 0.00000 0.00049
46 8D-1 0.00000 -0.00024 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00067 0.00004 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00028 0.00042 0.00000
50 9D+1 0.00565 0.00000 0.00000 0.00000 0.00090
51 9D-1 0.00000 -0.00060 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00055 -0.00007 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00008 0.00025 0.00000
55 10F+1 0.00135 0.00000 0.00000 0.00000 0.00021
56 10F-1 0.00000 0.00060 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.00019 0.00013 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00004 0.00000 0.00000 0.00000 0.00001
60 10F-3 0.00000 -0.00003 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00899 -0.00610 -0.00077 0.00000
62 2S 0.00000 0.01381 -0.00872 -0.00189 0.00000
63 3S 0.00000 0.00472 -0.00156 -0.00069 0.00000
64 4PX 0.00049 0.00000 0.00000 0.00000 0.00008
65 4PY 0.00000 -0.00060 0.00060 0.00012 0.00000
66 4PZ 0.00000 0.00067 -0.00026 -0.00003 0.00000
67 5PX 0.00100 0.00000 0.00000 0.00000 0.00016
68 5PY 0.00000 -0.00070 0.00081 0.00045 0.00000
69 5PZ 0.00000 0.00056 -0.00024 -0.00009 0.00000
70 6D 0 0.00000 0.00008 0.00006 0.00005 0.00000
71 6D+1 0.00012 0.00000 0.00000 0.00000 0.00002
72 6D-1 0.00000 -0.00031 0.00011 0.00005 0.00000
73 6D+2 0.00000 -0.00010 0.00012 0.00006 0.00000
74 6D-2 -0.00017 0.00000 0.00000 0.00000 -0.00003
75 4 H 1S 0.00000 -0.00899 -0.00610 -0.00077 0.00000
76 2S 0.00000 -0.01381 -0.00872 -0.00189 0.00000
77 3S 0.00000 -0.00472 -0.00156 -0.00069 0.00000
78 4PX 0.00049 0.00000 0.00000 0.00000 0.00008
79 4PY 0.00000 -0.00060 -0.00060 -0.00012 0.00000
80 4PZ 0.00000 -0.00067 -0.00026 -0.00003 0.00000
81 5PX 0.00100 0.00000 0.00000 0.00000 0.00016
82 5PY 0.00000 -0.00070 -0.00081 -0.00045 0.00000
83 5PZ 0.00000 -0.00056 -0.00024 -0.00009 0.00000
84 6D 0 0.00000 -0.00008 0.00006 0.00005 0.00000
85 6D+1 0.00012 0.00000 0.00000 0.00000 0.00002
86 6D-1 0.00000 -0.00031 -0.00011 -0.00005 0.00000
87 6D+2 0.00000 0.00010 0.00012 0.00006 0.00000
88 6D-2 0.00017 0.00000 0.00000 0.00000 0.00003
46 47 48 49 50
46 8D-1 0.00122
47 8D+2 0.00000 0.00017
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00034
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00166
51 9D-1 0.00103 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00016 0.00000 -0.00009 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00005 0.00000 0.00018 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00040
56 10F-1 0.00028 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.00006 0.00000 0.00009 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00001
60 10F-3 -0.00003 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00386 -0.00157 0.00000 -0.00027 0.00000
62 2S -0.00859 -0.00217 0.00000 -0.00094 0.00000
63 3S -0.00537 -0.00042 0.00000 -0.00027 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00014
65 4PY 0.00024 0.00015 0.00000 0.00006 0.00000
66 4PZ -0.00016 -0.00007 0.00000 -0.00002 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00029
68 5PY 0.00081 0.00018 0.00000 0.00027 0.00000
69 5PZ -0.00051 -0.00004 0.00000 -0.00009 0.00000
70 6D 0 0.00004 0.00002 0.00000 0.00002 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004
72 6D-1 0.00009 0.00002 0.00000 0.00003 0.00000
73 6D+2 0.00007 0.00003 0.00000 0.00004 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00005
75 4 H 1S 0.00386 -0.00157 0.00000 -0.00027 0.00000
76 2S 0.00859 -0.00217 0.00000 -0.00094 0.00000
77 3S 0.00537 -0.00042 0.00000 -0.00027 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00014
79 4PY 0.00024 -0.00015 0.00000 -0.00006 0.00000
80 4PZ 0.00016 -0.00007 0.00000 -0.00002 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00029
82 5PY 0.00081 -0.00018 0.00000 -0.00027 0.00000
83 5PZ 0.00051 -0.00004 0.00000 -0.00009 0.00000
84 6D 0 -0.00004 0.00002 0.00000 0.00002 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004
86 6D-1 0.00009 -0.00002 0.00000 -0.00003 0.00000
87 6D+2 -0.00007 0.00003 0.00000 0.00004 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00005
51 52 53 54 55
51 9D-1 0.00089
52 9D+2 0.00000 0.00018
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 -0.00009 0.00000 0.00012
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00009
56 10F-1 0.00019 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 -0.00008 0.00000 0.00008 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.00002 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00374 -0.00142 0.00000 0.00026 0.00000
62 2S -0.00797 -0.00179 0.00000 0.00002 0.00000
63 3S -0.00475 -0.00032 0.00000 -0.00013 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
65 4PY 0.00024 0.00012 0.00000 0.00000 0.00000
66 4PZ -0.00017 -0.00006 0.00000 0.00001 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
68 5PY 0.00071 0.00010 0.00000 0.00012 0.00000
69 5PZ -0.00046 -0.00001 0.00000 -0.00003 0.00000
70 6D 0 0.00003 0.00001 0.00000 0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
72 6D-1 0.00009 0.00001 0.00000 0.00001 0.00000
73 6D+2 0.00006 0.00001 0.00000 0.00002 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
75 4 H 1S 0.00374 -0.00142 0.00000 0.00026 0.00000
76 2S 0.00797 -0.00179 0.00000 0.00002 0.00000
77 3S 0.00475 -0.00032 0.00000 -0.00013 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00003
79 4PY 0.00024 -0.00012 0.00000 0.00000 0.00000
80 4PZ 0.00017 -0.00006 0.00000 0.00001 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
82 5PY 0.00071 -0.00010 0.00000 -0.00012 0.00000
83 5PZ 0.00046 -0.00001 0.00000 -0.00003 0.00000
84 6D 0 -0.00003 0.00001 0.00000 0.00001 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
86 6D-1 0.00009 -0.00001 0.00000 -0.00001 0.00000
87 6D+2 -0.00006 0.00001 0.00000 0.00002 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
56 57 58 59 60
56 10F-1 0.00013
57 10F+2 0.00000 0.00005
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00007 0.00048 0.00000 0.00000 0.00005
62 2S -0.00077 0.00047 0.00000 0.00000 0.00014
63 3S -0.00086 0.00002 0.00000 0.00000 0.00011
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000
66 4PZ 0.00003 0.00002 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00013 0.00003 0.00000 0.00000 -0.00002
69 5PZ -0.00007 -0.00001 0.00000 0.00000 0.00001
70 6D 0 0.00002 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00007 0.00048 0.00000 0.00000 -0.00005
76 2S 0.00077 0.00047 0.00000 0.00000 -0.00014
77 3S 0.00086 0.00002 0.00000 0.00000 -0.00011
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00003 0.00000 0.00000 0.00000
80 4PZ -0.00003 0.00002 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00013 -0.00003 0.00000 0.00000 -0.00002
83 5PZ 0.00007 -0.00001 0.00000 0.00000 -0.00001
84 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
87 6D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.03669
62 2S 0.06231 0.11203
63 3S 0.02556 0.05077 0.02734
64 4PX 0.00000 0.00000 0.00000 0.00001
65 4PY -0.00284 -0.00474 -0.00181 0.00000 0.00023
66 4PZ 0.00188 0.00310 0.00120 0.00000 -0.00014
67 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
68 5PY -0.00506 -0.00973 -0.00465 0.00000 0.00041
69 5PZ 0.00254 0.00504 0.00257 0.00000 -0.00018
70 6D 0 -0.00020 -0.00043 -0.00023 0.00000 0.00002
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00089 -0.00157 -0.00065 0.00000 0.00007
73 6D+2 -0.00057 -0.00105 -0.00045 0.00000 0.00005
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S -0.00773 -0.02149 -0.01726 0.00000 0.00006
76 2S -0.02149 -0.05235 -0.03791 0.00000 0.00069
77 3S -0.01726 -0.03791 -0.02382 0.00000 0.00094
78 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
79 4PY -0.00006 -0.00069 -0.00094 0.00000 -0.00004
80 4PZ -0.00066 -0.00138 -0.00086 0.00000 0.00003
81 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
82 5PY -0.00135 -0.00356 -0.00303 0.00000 0.00000
83 5PZ -0.00180 -0.00377 -0.00240 0.00000 0.00010
84 6D 0 -0.00013 -0.00013 0.00006 0.00000 0.00002
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.00040 -0.00077 -0.00046 0.00000 0.00002
87 6D+2 0.00004 0.00018 0.00023 0.00000 0.00001
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 4PZ 0.00011
67 5PX 0.00000 0.00005
68 5PY -0.00023 0.00000 0.00102
69 5PZ 0.00013 0.00000 -0.00046 0.00029
70 6D 0 0.00000 0.00000 0.00007 -0.00002 0.00001
71 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
72 6D-1 -0.00005 0.00000 0.00014 -0.00007 0.00000
73 6D+2 -0.00003 0.00000 0.00011 -0.00005 0.00001
74 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
75 4 H 1S -0.00066 0.00000 0.00135 -0.00180 -0.00013
76 2S -0.00138 0.00000 0.00356 -0.00377 -0.00013
77 3S -0.00086 0.00000 0.00303 -0.00240 0.00006
78 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
79 4PY -0.00003 0.00000 0.00000 -0.00010 -0.00002
80 4PZ -0.00005 0.00000 0.00008 -0.00009 -0.00001
81 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
82 5PY -0.00008 0.00000 0.00013 -0.00028 -0.00002
83 5PZ -0.00009 0.00000 0.00028 -0.00020 0.00001
84 6D 0 -0.00001 0.00000 0.00002 0.00001 0.00000
85 6D+1 0.00000 0.00001 0.00000 0.00000 0.00000
86 6D-1 -0.00003 0.00000 0.00003 -0.00005 -0.00001
87 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
88 6D-2 0.00000 0.00001 0.00000 0.00000 0.00000
71 72 73 74 75
71 6D+1 0.00000
72 6D-1 0.00000 0.00003
73 6D+2 0.00000 0.00002 0.00001
74 6D-2 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 0.00040 0.00004 0.00000 0.03669
76 2S 0.00000 0.00077 0.00018 0.00000 0.06231
77 3S 0.00000 0.00046 0.00023 0.00000 0.02556
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00002 -0.00001 0.00000 0.00284
80 4PZ 0.00000 0.00003 0.00000 0.00000 0.00188
81 5PX 0.00001 0.00000 0.00000 -0.00001 0.00000
82 5PY 0.00000 0.00003 -0.00001 0.00000 0.00506
83 5PZ 0.00000 0.00005 0.00002 0.00000 0.00254
84 6D 0 0.00000 0.00001 0.00000 0.00000 -0.00020
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00001 0.00000 0.00000 0.00089
87 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00057
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 2S 0.11203
77 3S 0.05077 0.02734
78 4PX 0.00000 0.00000 0.00001
79 4PY 0.00474 0.00181 0.00000 0.00023
80 4PZ 0.00310 0.00120 0.00000 0.00014 0.00011
81 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
82 5PY 0.00973 0.00465 0.00000 0.00041 0.00023
83 5PZ 0.00504 0.00257 0.00000 0.00018 0.00013
84 6D 0 -0.00043 -0.00023 0.00000 -0.00002 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00157 0.00065 0.00000 0.00007 0.00005
87 6D+2 -0.00105 -0.00045 0.00000 -0.00005 -0.00003
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 5PX 0.00005
82 5PY 0.00000 0.00102
83 5PZ 0.00000 0.00046 0.00029
84 6D 0 0.00000 -0.00007 -0.00002 0.00001
85 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00014 0.00007 0.00000 0.00000
87 6D+2 0.00000 -0.00011 -0.00005 0.00001 0.00000
88 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
86 87 88
86 6D-1 0.00003
87 6D+2 -0.00002 0.00001
88 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00055
2 2S -0.02509 0.55591
3 3S 0.01186 0.11550 0.04650
4 4S -0.02052 0.29432 0.05247 0.25759
5 5PX 0.00000 0.00000 0.00000 0.00000 0.14982
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.11655
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02788
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.00051 0.00000 0.00130 0.00000
32 2S -0.00061 0.00996 0.00078 -0.02827 0.00000
33 3S -0.00001 0.00055 0.00000 -0.00473 0.00000
34 4S -0.00052 0.00689 0.00094 0.00077 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00103
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00018 0.01036 0.00090 0.00007 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00871
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00139 0.02299 0.00334 -0.00233 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00460
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00067 0.00997 0.00162 0.00998 0.00000
44 8D 0 -0.00013 0.00278 0.00048 0.00030 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00062
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00058 0.00819 0.00181 0.00257 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00361
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00024 0.00135 0.00042 0.00007 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00096
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.00002 0.00000 -0.00034 0.00000
62 2S 0.00003 -0.00130 -0.00010 -0.00257 0.00000
63 3S 0.00000 0.00011 0.00004 0.00167 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 -0.00003 0.00000
66 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
68 5PY 0.00001 -0.00031 -0.00002 -0.00023 0.00000
69 5PZ 0.00001 -0.00045 -0.00004 -0.00071 0.00000
70 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.00001 0.00000 -0.00002 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 -0.00002 0.00000 -0.00034 0.00000
76 2S 0.00003 -0.00130 -0.00010 -0.00257 0.00000
77 3S 0.00000 0.00011 0.00004 0.00167 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 -0.00003 0.00000
80 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
82 5PY 0.00001 -0.00031 -0.00002 -0.00023 0.00000
83 5PZ 0.00001 -0.00045 -0.00004 -0.00071 0.00000
84 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 -0.00001 0.00000 -0.00002 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.26013
7 5PZ 0.00000 0.19177
8 6PX 0.00000 0.00000 0.25170
9 6PY 0.19817 0.00000 0.00000 0.41909
10 6PZ 0.00000 0.14200 0.00000 0.00000 0.29203
11 7PX 0.00000 0.00000 0.11510 0.00000 0.00000
12 7PY 0.05199 0.00000 0.00000 0.21010 0.00000
13 7PZ 0.00000 0.02865 0.00000 0.00000 0.11255
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 -0.00006 0.00000 0.00000 -0.00401
32 2S 0.00000 0.01281 0.00000 0.00000 0.05450
33 3S 0.00000 0.00165 0.00000 0.00000 0.01076
34 4S 0.00000 -0.00047 0.00000 0.00000 -0.00263
35 5PX 0.00000 0.00000 0.00999 0.00000 0.00000
36 5PY 0.00021 0.00000 0.00000 0.00210 0.00000
37 5PZ 0.00000 0.00910 0.00000 0.00000 0.04370
38 6PX 0.00000 0.00000 0.04201 0.00000 0.00000
39 6PY 0.00264 0.00000 0.00000 0.01265 0.00000
40 6PZ 0.00000 0.01798 0.00000 0.00000 0.05469
41 7PX 0.00000 0.00000 0.02399 0.00000 0.00000
42 7PY 0.00182 0.00000 0.00000 0.00935 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002
44 8D 0 0.00000 0.00204 0.00000 0.00000 0.00406
45 8D+1 0.00000 0.00000 0.00299 0.00000 0.00000
46 8D-1 0.00106 0.00000 0.00000 0.00499 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00038 0.00000 0.00000 0.00041
50 9D+1 0.00000 0.00000 0.01351 0.00000 0.00000
51 9D-1 0.00249 0.00000 0.00000 0.00910 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00102 0.00000 0.00000 0.00065
55 10F+1 0.00000 0.00000 0.00240 0.00000 0.00000
56 10F-1 0.00144 0.00000 0.00000 0.00353 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00008
62 2S -0.00039 -0.00029 0.00000 -0.00331 -0.00255
63 3S -0.00088 -0.00043 0.00000 -0.00495 -0.00239
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001
66 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
67 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
68 5PY -0.00003 -0.00009 0.00000 -0.00018 -0.00072
69 5PZ -0.00007 0.00001 0.00000 -0.00053 0.00003
70 6D 0 0.00000 0.00000 0.00000 0.00002 0.00003
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
73 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00008
76 2S -0.00039 -0.00029 0.00000 -0.00331 -0.00255
77 3S -0.00088 -0.00043 0.00000 -0.00495 -0.00239
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 0.00000 -0.00001
80 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
81 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
82 5PY -0.00003 -0.00009 0.00000 -0.00018 -0.00072
83 5PZ -0.00007 0.00001 0.00000 -0.00053 0.00003
84 6D 0 0.00000 0.00000 0.00000 0.00002 0.00003
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
87 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.12441
12 7PY 0.00000 0.25496
13 7PZ 0.00000 0.00000 0.10692
14 8D 0 0.00000 0.00000 0.00000 0.00043
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00022
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00054 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00034
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 -0.00414 -0.00001 0.00000
32 2S 0.00000 0.00000 0.04344 0.00043 0.00000
33 3S 0.00000 0.00000 0.00900 0.00012 0.00000
34 4S 0.00000 0.00000 -0.00832 0.00000 0.00000
35 5PX 0.01328 0.00000 0.00000 0.00000 0.00011
36 5PY 0.00000 -0.00093 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.01133 0.00064 0.00000
38 6PX 0.05343 0.00000 0.00000 0.00000 0.00037
39 6PY 0.00000 0.00365 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.01539 0.00033 0.00000
41 7PX 0.04207 0.00000 0.00000 0.00000 0.00007
42 7PY 0.00000 0.01326 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
44 8D 0 0.00000 0.00000 -0.00010 0.00012 0.00000
45 8D+1 0.00160 0.00000 0.00000 0.00000 0.00005
46 8D-1 0.00000 0.00324 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00039 0.00000 0.00000
50 9D+1 0.01032 0.00000 0.00000 0.00000 0.00008
51 9D-1 0.00000 0.00879 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00017 0.00003 0.00000
55 10F+1 0.00061 0.00000 0.00000 0.00000 0.00005
56 10F-1 0.00000 0.00096 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.00213 -0.00151 0.00000 0.00000
62 2S 0.00000 -0.01584 -0.00779 -0.00001 0.00000
63 3S 0.00000 -0.01459 -0.00482 0.00000 0.00000
64 4PX 0.00004 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 -0.00001 -0.00010 0.00000 0.00000
66 4PZ 0.00000 -0.00002 -0.00004 0.00000 0.00000
67 5PX 0.00043 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00020 -0.00117 0.00000 0.00000
69 5PZ 0.00000 -0.00148 0.00015 0.00000 0.00000
70 6D 0 0.00000 0.00007 0.00003 0.00000 0.00000
71 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 -0.00004 0.00000 0.00000
73 6D+2 0.00000 0.00001 -0.00002 0.00000 0.00000
74 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 -0.00213 -0.00151 0.00000 0.00000
76 2S 0.00000 -0.01584 -0.00779 -0.00001 0.00000
77 3S 0.00000 -0.01459 -0.00482 0.00000 0.00000
78 4PX 0.00004 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 -0.00001 -0.00010 0.00000 0.00000
80 4PZ 0.00000 -0.00002 -0.00004 0.00000 0.00000
81 5PX 0.00043 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00000 0.00020 -0.00117 0.00000 0.00000
83 5PZ 0.00000 -0.00148 0.00015 0.00000 0.00000
84 6D 0 0.00000 0.00007 0.00003 0.00000 0.00000
85 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 -0.00004 0.00000 0.00000
87 6D+2 0.00000 0.00001 -0.00002 0.00000 0.00000
88 6D-2 0.00001 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00014
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00267
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00204
21 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.00000 -0.00093 0.00000
32 2S 0.00000 0.00000 0.00000 0.00386 0.00000
33 3S 0.00000 0.00000 0.00000 0.00136 0.00000
34 4S 0.00000 0.00000 0.00000 -0.00011 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00244
36 5PY 0.00008 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00480 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00558
39 6PY 0.00027 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00148 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00137
42 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00023 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00049
46 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -0.00007 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00084
51 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00019
56 10F-1 0.00004 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
62 2S 0.00001 0.00000 0.00000 -0.00033 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00010 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
68 5PY 0.00000 0.00000 0.00000 -0.00012 0.00000
69 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 0.00000 0.00000 -0.00003 0.00000
76 2S 0.00001 0.00000 0.00000 -0.00033 0.00000
77 3S 0.00000 0.00000 0.00000 -0.00010 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
82 5PY 0.00000 0.00000 0.00000 -0.00012 0.00000
83 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00109
22 9D+2 0.00000 0.00001
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00013
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 C 1S 0.00000 0.00000 0.00000 -0.00006 0.00000
32 2S 0.00000 0.00000 0.00000 0.00016 0.00000
33 3S 0.00000 0.00000 0.00000 0.00011 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00025
36 5PY 0.00114 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00066 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00031
39 6PY 0.00262 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
42 7PY 0.00046 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00006 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00007
46 8D-1 0.00032 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
51 9D-1 0.00019 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00002
56 10F-1 0.00015 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00001 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000
62 2S -0.00004 -0.00001 0.00000 -0.00001 0.00000
63 3S -0.00010 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY -0.00001 0.00000 0.00000 -0.00001 0.00000
69 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000
76 2S -0.00004 -0.00001 0.00000 -0.00001 0.00000
77 3S -0.00010 0.00000 0.00000 0.00000 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY -0.00001 0.00000 0.00000 -0.00001 0.00000
83 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00006
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00001
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00001
31 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00019 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00023 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00002 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S 0.00001 0.00000 0.00000 0.00000 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
76 2S 0.00001 0.00000 0.00000 0.00000 0.00000
77 3S 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 C 1S 1.98450
32 2S -0.01880 0.41004
33 3S 0.02161 0.07129 0.02488
34 4S -0.00734 0.11586 0.01661 0.06637
35 5PX 0.00000 0.00000 0.00000 0.00000 0.06280
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.05218
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01091
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00026 0.01836 0.00168 0.01096 0.00000
62 2S -0.00265 0.04597 0.00607 0.03275 0.00000
63 3S -0.00040 0.00537 0.00057 0.00870 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
65 4PY -0.00005 0.00122 0.00020 0.00034 0.00000
66 4PZ -0.00002 0.00039 0.00007 0.00010 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00042
68 5PY -0.00003 0.00092 0.00014 0.00126 0.00000
69 5PZ -0.00001 0.00036 0.00008 0.00013 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003
72 6D-1 -0.00004 0.00007 0.00002 0.00002 0.00000
73 6D+2 -0.00002 0.00004 0.00001 0.00001 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00006
75 4 H 1S -0.00026 0.01836 0.00168 0.01096 0.00000
76 2S -0.00265 0.04597 0.00607 0.03275 0.00000
77 3S -0.00040 0.00537 0.00057 0.00870 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00006
79 4PY -0.00005 0.00122 0.00020 0.00034 0.00000
80 4PZ -0.00002 0.00039 0.00007 0.00010 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00042
82 5PY -0.00003 0.00092 0.00014 0.00126 0.00000
83 5PZ -0.00001 0.00036 0.00008 0.00013 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00003
86 6D-1 -0.00004 0.00007 0.00002 0.00002 0.00000
87 6D+2 -0.00002 0.00004 0.00001 0.00001 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00006
36 37 38 39 40
36 5PY 0.11924
37 5PZ 0.00000 0.12644
38 6PX 0.00000 0.00000 0.11590
39 6PY 0.08722 0.00000 0.00000 0.17154
40 6PZ 0.00000 0.07728 0.00000 0.00000 0.12814
41 7PX 0.00000 0.00000 0.04505 0.00000 0.00000
42 7PY 0.00817 0.00000 0.00000 0.03069 0.00000
43 7PZ 0.00000 0.00376 0.00000 0.00000 0.01259
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00743 0.00287 0.00000 0.02785 0.01030
62 2S 0.02114 0.00781 0.00000 0.06372 0.02215
63 3S 0.00384 0.00089 0.00000 0.01458 0.00316
64 4PX 0.00000 0.00000 0.00027 0.00000 0.00000
65 4PY 0.00069 0.00060 0.00000 0.00076 0.00098
66 4PZ 0.00056 0.00006 0.00000 0.00101 -0.00007
67 5PX 0.00000 0.00000 0.00148 0.00000 0.00000
68 5PY 0.00118 0.00206 0.00000 0.00081 0.00344
69 5PZ 0.00114 -0.00007 0.00000 0.00214 -0.00034
70 6D 0 0.00001 0.00013 0.00000 0.00003 0.00018
71 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000
72 6D-1 0.00052 0.00008 0.00000 0.00025 -0.00007
73 6D+2 0.00010 0.00023 0.00000 -0.00002 0.00016
74 6D-2 0.00000 0.00000 0.00012 0.00000 0.00000
75 4 H 1S 0.00743 0.00287 0.00000 0.02785 0.01030
76 2S 0.02114 0.00781 0.00000 0.06372 0.02215
77 3S 0.00384 0.00089 0.00000 0.01458 0.00316
78 4PX 0.00000 0.00000 0.00027 0.00000 0.00000
79 4PY 0.00069 0.00060 0.00000 0.00076 0.00098
80 4PZ 0.00056 0.00006 0.00000 0.00101 -0.00007
81 5PX 0.00000 0.00000 0.00148 0.00000 0.00000
82 5PY 0.00118 0.00206 0.00000 0.00081 0.00344
83 5PZ 0.00114 -0.00007 0.00000 0.00214 -0.00034
84 6D 0 0.00001 0.00013 0.00000 0.00003 0.00018
85 6D+1 0.00000 0.00000 0.00006 0.00000 0.00000
86 6D-1 0.00052 0.00008 0.00000 0.00025 -0.00007
87 6D+2 0.00010 0.00023 0.00000 -0.00002 0.00016
88 6D-2 0.00000 0.00000 0.00012 0.00000 0.00000
41 42 43 44 45
41 7PX 0.03850
42 7PY 0.00000 0.01359
43 7PZ 0.00000 0.00000 0.00565
44 8D 0 0.00000 0.00000 0.00000 0.00129
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00097
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00045 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00096
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00514 0.00222 0.00002 0.00000
62 2S 0.00000 0.01409 0.00566 0.00004 0.00000
63 3S 0.00000 0.00416 0.00088 0.00000 0.00000
64 4PX 0.00013 0.00000 0.00000 0.00000 -0.00001
65 4PY 0.00000 -0.00005 0.00007 -0.00001 0.00000
66 4PZ 0.00000 0.00008 -0.00005 0.00001 0.00000
67 5PX 0.00089 0.00000 0.00000 0.00000 -0.00004
68 5PY 0.00000 -0.00026 0.00027 -0.00009 0.00000
69 5PZ 0.00000 0.00018 -0.00016 0.00003 0.00000
70 6D 0 0.00000 0.00001 0.00001 -0.00002 0.00000
71 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.00001 -0.00001 0.00002 0.00000
73 6D+2 0.00000 -0.00001 0.00000 -0.00002 0.00000
74 6D-2 0.00002 0.00000 0.00000 0.00000 -0.00001
75 4 H 1S 0.00000 0.00514 0.00222 0.00002 0.00000
76 2S 0.00000 0.01409 0.00566 0.00004 0.00000
77 3S 0.00000 0.00416 0.00088 0.00000 0.00000
78 4PX 0.00013 0.00000 0.00000 0.00000 -0.00001
79 4PY 0.00000 -0.00005 0.00007 -0.00001 0.00000
80 4PZ 0.00000 0.00008 -0.00005 0.00001 0.00000
81 5PX 0.00089 0.00000 0.00000 0.00000 -0.00004
82 5PY 0.00000 -0.00026 0.00027 -0.00009 0.00000
83 5PZ 0.00000 0.00018 -0.00016 0.00003 0.00000
84 6D 0 0.00000 0.00001 0.00001 -0.00002 0.00000
85 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 -0.00001 -0.00001 0.00002 0.00000
87 6D+2 0.00000 -0.00001 0.00000 -0.00002 0.00000
88 6D-2 0.00002 0.00000 0.00000 0.00000 -0.00001
46 47 48 49 50
46 8D-1 0.00245
47 8D+2 0.00000 0.00035
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00069
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00332
51 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00017 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00138 0.00044 0.00000 0.00002 0.00000
62 2S 0.00201 0.00040 0.00000 0.00005 0.00000
63 3S 0.00019 0.00001 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005
65 4PY 0.00012 0.00004 0.00000 -0.00002 0.00000
66 4PZ 0.00002 0.00002 0.00000 0.00001 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 -0.00019
68 5PY 0.00016 -0.00001 0.00000 -0.00014 0.00000
69 5PZ -0.00005 0.00001 0.00000 0.00007 0.00000
70 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
72 6D-1 0.00001 0.00001 0.00000 0.00001 0.00000
73 6D+2 0.00002 0.00000 0.00000 -0.00001 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00002
75 4 H 1S 0.00138 0.00044 0.00000 0.00002 0.00000
76 2S 0.00201 0.00040 0.00000 0.00005 0.00000
77 3S 0.00019 0.00001 0.00000 0.00000 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005
79 4PY 0.00012 0.00004 0.00000 -0.00002 0.00000
80 4PZ 0.00002 0.00002 0.00000 0.00001 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 -0.00019
82 5PY 0.00016 -0.00001 0.00000 -0.00014 0.00000
83 5PZ -0.00005 0.00001 0.00000 0.00007 0.00000
84 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
86 6D-1 0.00001 0.00001 0.00000 0.00001 0.00000
87 6D+2 0.00002 0.00000 0.00000 -0.00001 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00002
51 52 53 54 55
51 9D-1 0.00179
52 9D+2 0.00000 0.00036
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00024
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00019
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00276 0.00082 0.00000 0.00008 0.00000
62 2S 0.00510 0.00090 0.00000 0.00000 0.00000
63 3S 0.00081 0.00004 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00005 -0.00001 0.00000 0.00000 0.00000
66 4PZ -0.00003 0.00002 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00004 -0.00004 0.00000 0.00002 0.00000
69 5PZ -0.00025 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 -0.00001 0.00000 0.00000 0.00001 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00276 0.00082 0.00000 0.00008 0.00000
76 2S 0.00510 0.00090 0.00000 0.00000 0.00000
77 3S 0.00081 0.00004 0.00000 0.00000 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00005 -0.00001 0.00000 0.00000 0.00000
80 4PZ -0.00003 0.00002 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00004 -0.00004 0.00000 0.00002 0.00000
83 5PZ -0.00025 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
87 6D+2 -0.00001 0.00000 0.00000 0.00001 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00025
57 10F+2 0.00000 0.00011
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00001 0.00025 0.00000 0.00000 -0.00002
62 2S -0.00004 0.00008 0.00000 0.00000 -0.00001
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
66 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000
70 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S -0.00001 0.00025 0.00000 0.00000 -0.00002
76 2S -0.00004 0.00008 0.00000 0.00000 -0.00001
77 3S 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
80 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY -0.00003 0.00000 0.00000 0.00000 0.00000
83 5PZ 0.00003 0.00000 0.00000 0.00000 0.00000
84 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.07337
62 2S 0.08801 0.22405
63 3S 0.01910 0.08010 0.05468
64 4PX 0.00000 0.00000 0.00000 0.00002
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00046
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00051
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S -0.00001 -0.00119 -0.00393 0.00000 0.00000
76 2S -0.00119 -0.01357 -0.02246 0.00000 -0.00005
77 3S -0.00393 -0.02246 -0.02501 0.00000 -0.00012
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 -0.00005 -0.00012 0.00000 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY -0.00017 -0.00155 -0.00148 0.00000 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 -0.00002 -0.00001 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 4PZ 0.00021
67 5PX 0.00000 0.00010
68 5PY 0.00000 0.00000 0.00204
69 5PZ 0.00015 0.00000 0.00000 0.00057
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 0.00000 -0.00017 0.00000 0.00000
76 2S 0.00000 0.00000 -0.00155 0.00000 0.00001
77 3S 0.00000 0.00000 -0.00148 0.00000 0.00000
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
82 5PY 0.00000 0.00000 -0.00009 0.00000 0.00000
83 5PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74 75
71 6D+1 0.00000
72 6D-1 0.00000 0.00005
73 6D+2 0.00000 0.00000 0.00003
74 6D-2 0.00000 0.00000 0.00000 0.00000
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07337
76 2S 0.00000 0.00000 -0.00002 0.00000 0.08801
77 3S 0.00000 0.00000 -0.00001 0.00000 0.01910
78 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
79 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
82 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
76 77 78 79 80
76 2S 0.22405
77 3S 0.08010 0.05468
78 4PX 0.00000 0.00000 0.00002
79 4PY 0.00000 0.00000 0.00000 0.00046
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00021
81 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
82 5PY 0.00000 0.00000 0.00000 0.00051 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00015
84 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
81 82 83 84 85
81 5PX 0.00010
82 5PY 0.00000 0.00204
83 5PZ 0.00000 0.00000 0.00057
84 6D 0 0.00000 0.00000 0.00000 0.00002
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
86 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
87 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
86 87 88
86 6D-1 0.00005
87 6D+2 0.00000 0.00003
88 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96256 0.98128 0.98128 0.00000
2 2S 1.00921 0.50461 0.50461 0.00000
3 3S 0.23638 0.11819 0.11819 0.00000
4 4S 0.55906 0.27953 0.27953 0.00000
5 5PX 0.31379 0.15690 0.15690 0.00000
6 5PY 0.51721 0.25860 0.25860 0.00000
7 5PZ 0.40525 0.20263 0.20263 0.00000
8 6PX 0.57848 0.28924 0.28924 0.00000
9 6PY 0.85105 0.42553 0.42553 0.00000
10 6PZ 0.69728 0.34864 0.34864 0.00000
11 7PX 0.38969 0.19484 0.19484 0.00000
12 7PY 0.47843 0.23922 0.23922 0.00000
13 7PZ 0.28339 0.14169 0.14169 0.00000
14 8D 0 0.00259 0.00130 0.00130 0.00000
15 8D+1 0.00128 0.00064 0.00064 0.00000
16 8D-1 0.00079 0.00040 0.00040 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.01261 0.00631 0.00631 0.00000
20 9D+1 0.01335 0.00668 0.00668 0.00000
21 9D-1 0.00585 0.00292 0.00292 0.00000
22 9D+2 -0.00002 -0.00001 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00106 0.00053 0.00053 0.00000
25 10F+1 0.00077 0.00038 0.00038 0.00000
26 10F-1 0.00058 0.00029 0.00029 0.00000
27 10F+2 0.00001 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00001 0.00000 0.00000 0.00000
30 10F-3 0.00001 0.00000 0.00000 0.00000
31 2 C 1S 1.96457 0.98229 0.98229 0.00000
32 2S 0.82087 0.41044 0.41044 0.00000
33 3S 0.17088 0.08544 0.08544 0.00000
34 4S 0.29658 0.14829 0.14829 0.00000
35 5PX 0.15414 0.07707 0.07707 0.00000
36 5PY 0.29065 0.14532 0.14532 0.00000
37 5PZ 0.31817 0.15909 0.15909 0.00000
38 6PX 0.32739 0.16369 0.16369 0.00000
39 6PY 0.53373 0.26686 0.26686 0.00000
40 6PZ 0.41028 0.20514 0.20514 0.00000
41 7PX 0.16867 0.08434 0.08434 0.00000
42 7PY 0.12405 0.06203 0.06203 0.00000
43 7PZ 0.06050 0.03025 0.03025 0.00000
44 8D 0 0.01157 0.00578 0.00578 0.00000
45 8D+1 0.00762 0.00381 0.00381 0.00000
46 8D-1 0.02096 0.01048 0.01048 0.00000
47 8D+2 0.00235 0.00118 0.00118 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.01342 0.00671 0.00671 0.00000
50 9D+1 0.03216 0.01608 0.01608 0.00000
51 9D-1 0.04041 0.02021 0.02021 0.00000
52 9D+2 0.00397 0.00199 0.00199 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00358 0.00179 0.00179 0.00000
55 10F+1 0.00443 0.00222 0.00222 0.00000
56 10F-1 0.00623 0.00312 0.00312 0.00000
57 10F+2 0.00080 0.00040 0.00040 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 -0.00006 -0.00003 -0.00003 0.00000
61 3 H 1S 0.26331 0.13165 0.13165 0.00000
62 2S 0.54408 0.27204 0.27204 0.00000
63 3S 0.11723 0.05862 0.05862 0.00000
64 4PX 0.00050 0.00025 0.00025 0.00000
65 4PY 0.00558 0.00279 0.00279 0.00000
66 4PZ 0.00243 0.00122 0.00122 0.00000
67 5PX 0.00329 0.00165 0.00165 0.00000
68 5PY 0.00629 0.00315 0.00315 0.00000
69 5PZ 0.00086 0.00043 0.00043 0.00000
70 6D 0 0.00052 0.00026 0.00026 0.00000
71 6D+1 0.00012 0.00006 0.00006 0.00000
72 6D-1 0.00081 0.00040 0.00040 0.00000
73 6D+2 0.00048 0.00024 0.00024 0.00000
74 6D-2 0.00020 0.00010 0.00010 0.00000
75 4 H 1S 0.26331 0.13165 0.13165 0.00000
76 2S 0.54408 0.27204 0.27204 0.00000
77 3S 0.11723 0.05862 0.05862 0.00000
78 4PX 0.00050 0.00025 0.00025 0.00000
79 4PY 0.00558 0.00279 0.00279 0.00000
80 4PZ 0.00243 0.00122 0.00122 0.00000
81 5PX 0.00329 0.00165 0.00165 0.00000
82 5PY 0.00629 0.00315 0.00315 0.00000
83 5PZ 0.00086 0.00043 0.00043 0.00000
84 6D 0 0.00052 0.00026 0.00026 0.00000
85 6D+1 0.00012 0.00006 0.00006 0.00000
86 6D-1 0.00081 0.00040 0.00040 0.00000
87 6D+2 0.00048 0.00024 0.00024 0.00000
88 6D-2 0.00020 0.00010 0.00010 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 O 7.783485 0.678093 -0.070446 -0.070446
2 C 0.678093 4.339133 0.385350 0.385350
3 H -0.070446 0.385350 0.731427 -0.100637
4 H -0.070446 0.385350 -0.100637 0.731427
Atomic-Atomic Spin Densities.
1 2 3 4
1 O 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.320685 0.000000
2 C 0.212074 0.000000
3 H 0.054306 0.000000
4 H 0.054306 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 -0.320685 0.000000
2 C 0.320685 0.000000
Electronic spatial extent (au): <R**2>= 60.2391
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.7548 Tot= 2.7548
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.6538 YY= -11.4409 ZZ= -11.9607
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0313 YY= 0.2442 ZZ= -0.2756
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2116 XYY= 0.0000
XXY= 0.0000 XXZ= 0.5425 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.6112 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.0885 YYYY= -17.6013 ZZZZ= -44.3447 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.9641 XXZZ= -9.0624 YYZZ= -9.7044
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.134515218966D+01 E-N=-3.312148229627D+02 KE= 1.137257771394D+02
Symmetry A1 KE= 1.035527053014D+02
Symmetry A2 KE= 6.996908974232D-34
Symmetry B1 KE= 3.490662258317D+00
Symmetry B2 KE= 6.682409579683D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -20.575346 29.193050
2 (A1)--O -11.340793 16.022469
3 (A1)--O -1.408391 2.709084
4 (A1)--O -0.866434 1.618310
5 (B2)--O -0.690664 1.351967
6 (A1)--O -0.652829 2.233439
7 (B1)--O -0.538046 1.745331
8 (B2)--O -0.439922 1.989238
9 (B1)--V 0.120373 1.370397
10 (A1)--V 0.146726 0.464304
11 (B2)--V 0.207185 0.497773
12 (A1)--V 0.268960 0.653364
13 (A1)--V 0.440018 0.793996
14 (B1)--V 0.443916 1.167125
15 (B2)--V 0.456802 0.773785
16 (A1)--V 0.587089 1.524963
17 (B2)--V 0.617748 1.575305
18 (A1)--V 0.684367 1.488888
19 (A2)--V 0.705405 1.005032
20 (A1)--V 0.744413 1.961366
21 (B1)--V 0.864875 1.915825
22 (B2)--V 0.893664 1.552510
23 (B1)--V 0.943791 1.328998
24 (A1)--V 1.018557 1.325975
25 (B2)--V 1.070302 1.337453
26 (A2)--V 1.174508 1.406413
27 (A1)--V 1.201293 2.259121
28 (B1)--V 1.221321 1.608625
29 (A1)--V 1.335124 2.883638
30 (B2)--V 1.340465 2.119091
31 (B2)--V 1.467154 2.141664
32 (A1)--V 1.644891 2.822805
33 (A1)--V 1.784212 2.700007
34 (A2)--V 1.950012 2.438808
35 (A1)--V 2.009848 3.267965
36 (B1)--V 2.174281 3.298487
37 (B2)--V 2.305329 3.203699
38 (A1)--V 2.310984 3.302077
39 (B1)--V 2.345159 4.626063
40 (A1)--V 2.492980 3.837050
41 (B2)--V 2.633175 3.496062
42 (A1)--V 2.846661 4.318821
43 (B2)--V 2.875743 4.624989
44 (A2)--V 2.930638 3.718612
45 (B1)--V 3.015243 3.707456
46 (B2)--V 3.117002 3.972471
47 (A1)--V 3.170599 4.240731
48 (B1)--V 3.214160 4.027034
49 (A2)--V 3.270985 4.032630
50 (B2)--V 3.425561 4.704637
51 (A1)--V 3.462455 5.132708
52 (B1)--V 3.505563 5.206971
53 (B2)--V 3.602468 4.717882
54 (A1)--V 3.609048 4.451821
55 (A2)--V 3.624762 4.022214
56 (A1)--V 3.695861 4.916847
57 (B2)--V 3.900261 5.004204
58 (B1)--V 4.020966 5.019187
59 (A1)--V 4.134200 4.983912
60 (A2)--V 4.171888 4.677935
61 (B2)--V 4.199958 5.690990
62 (B1)--V 4.245811 4.931862
63 (A1)--V 4.428722 6.467104
64 (B1)--V 4.517346 8.092962
65 (A1)--V 4.767674 7.126751
66 (B2)--V 4.768316 7.613178
67 (B1)--V 4.895498 5.437089
68 (B2)--V 5.019569 6.255015
69 (A2)--V 5.042110 5.759984
70 (A1)--V 5.046291 6.930675
71 (A1)--V 5.346349 6.758040
72 (B2)--V 5.398775 6.266185
73 (A1)--V 5.596502 8.112139
74 (B1)--V 5.663854 6.504520
75 (B2)--V 5.669407 6.557321
76 (B2)--V 6.056616 7.121328
77 (A2)--V 6.128038 7.085649
78 (A1)--V 6.285796 7.844722
79 (B1)--V 6.631712 8.449989
80 (A1)--V 6.632825 9.694121
81 (A2)--V 6.858072 9.338030
82 (A1)--V 6.891092 9.328929
83 (B1)--V 7.289402 9.396902
84 (B2)--V 7.407667 9.807163
85 (A1)--V 7.523617 10.389776
86 (B2)--V 7.530814 8.850307
87 (A1)--V 10.997701 28.841962
88 (A1)--V 13.505108 32.008412
Total kinetic energy from orbitals= 1.137257771394D+02
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 C(13) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 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
4 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
4 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 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 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 Wed Mar 27 02:24:14 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H2O1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995954\H,2,
1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0\\Versio
n=ES64L-G09RevD.01\State=1-A1\HF=-113.911797\MP2=-114.3069297\MP3=-114
.3117684\PUHF=-113.911797\PMP2-0=-114.3069297\MP4SDQ=-114.3185837\CCSD
=-114.3171621\CCSD(T)=-114.3336741\RMSD=3.921e-09\PG=C02V [C2(C1O1),SG
V(H2)]\\@
Spring appears, and we are once more children.
-- Anonymous
Job cpu time: 0 days 0 hours 2 minutes 12.8 seconds.
File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 02:24:14 2019.
Reference in New Issue View Git Blame Copy Permalink