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srDFT_G2/G09/Small_core/Molecules/vtz/H2O2.out

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added Small core data CC
2019-03-28 00:25:00 +01:00
Entering Gaussian System, Link 0=g09
Input=H2O2.inp
Output=H2O2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-307.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 308.
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,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 18:33:27 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
O 1 AA
H 1 AH4 2 H4AA
H 2 AH4 1 H4AA 3 H4AAH8 0
Variables:
AA 1.44583
AH4 0.96725
H4AA 100.44937
H4AAH8 112.3368
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 16 1 1
AtmWgt= 15.9949146 15.9949146 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 8.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 18:33:27 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 8 0 0.000000 0.000000 1.445828
3 1 0 0.951208 0.000000 -0.175427
4 1 0 -0.361507 0.879834 1.621254
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 O 1.445828 0.000000
3 H 0.967249 1.879697 0.000000
4 H 1.879697 0.967249 2.392779 0.000000
Stoichiometry H2O2
Framework group C2[X(H2O2)]
Deg. of freedom 4
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
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 0.722914 -0.058843
2 8 0 0.000000 -0.722914 -0.058843
3 1 0 0.790147 0.898341 0.470745
4 1 0 -0.790147 -0.898341 0.470745
---------------------------------------------------------------------
Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
Leave Link 202 at Wed Mar 27 18:33:27 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 1.366109326451 -0.111197460254
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 1.366109326451 -0.111197460254
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 1.366109326451 -0.111197460254
0.1752000000D+01 0.1000000000D+01
Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.366109326451 -0.111197460254
0.2384000000D+00 0.1000000000D+01
Atom O1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.366109326451 -0.111197460254
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 1.366109326451 -0.111197460254
0.7156000000D+00 0.1000000000D+01
Atom O1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.366109326451 -0.111197460254
0.2140000000D+00 0.1000000000D+01
Atom O1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.366109326451 -0.111197460254
0.2314000000D+01 0.1000000000D+01
Atom O1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.366109326451 -0.111197460254
0.6450000000D+00 0.1000000000D+01
Atom O1 Shell 10 F 1 bf 24 - 30 0.000000000000 1.366109326451 -0.111197460254
0.1428000000D+01 0.1000000000D+01
Atom O2 Shell 11 S 7 bf 31 - 31 0.000000000000 -1.366109326451 -0.111197460254
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 O2 Shell 12 S 6 bf 32 - 32 0.000000000000 -1.366109326451 -0.111197460254
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 O2 Shell 13 S 1 bf 33 - 33 0.000000000000 -1.366109326451 -0.111197460254
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 14 S 1 bf 34 - 34 0.000000000000 -1.366109326451 -0.111197460254
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 15 P 3 bf 35 - 37 0.000000000000 -1.366109326451 -0.111197460254
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 16 P 1 bf 38 - 40 0.000000000000 -1.366109326451 -0.111197460254
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 17 P 1 bf 41 - 43 0.000000000000 -1.366109326451 -0.111197460254
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 44 - 48 0.000000000000 -1.366109326451 -0.111197460254
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 19 D 1 bf 49 - 53 0.000000000000 -1.366109326451 -0.111197460254
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 20 F 1 bf 54 - 60 0.000000000000 -1.366109326451 -0.111197460254
0.1428000000D+01 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 1.493160871794 1.697617594760 0.889579682035
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 1.493160871794 1.697617594760 0.889579682035
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 1.493160871794 1.697617594760 0.889579682035
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 1.493160871794 1.697617594760 0.889579682035
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 1.493160871794 1.697617594760 0.889579682035
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 1.493160871794 1.697617594760 0.889579682035
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 27 S 3 bf 75 - 75 -1.493160871794 -1.697617594760 0.889579682035
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 -1.493160871794 -1.697617594760 0.889579682035
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 29 S 1 bf 77 - 77 -1.493160871794 -1.697617594760 0.889579682035
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 30 P 1 bf 78 - 80 -1.493160871794 -1.697617594760 0.889579682035
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 81 - 83 -1.493160871794 -1.697617594760 0.889579682035
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 32 D 1 bf 84 - 88 -1.493160871794 -1.697617594760 0.889579682035
0.1057000000D+01 0.1000000000D+01
There are 50 symmetry adapted cartesian basis functions of A symmetry.
There are 50 symmetry adapted cartesian basis functions of B symmetry.
There are 44 symmetry adapted basis functions of A symmetry.
There are 44 symmetry adapted basis functions of B symmetry.
88 basis functions, 138 primitive gaussians, 100 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 36.9032276141 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= 2 SFac= 4.00D+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 18:33:27 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= 2.11D-03 NBF= 44 44
NBsUse= 88 1.00D-06 EigRej= -1.00D+00 NBFU= 44 44
Leave Link 302 at Wed Mar 27 18:33:28 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 18:33:28 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= -150.934634817755
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A)
(B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
(A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A)
(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A)
(B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Wed Mar 27 18:33:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11567156.
IVT= 50002 IEndB= 50002 NGot= 33554432 MDV= 25823571
LenX= 25823571 LenY= 25813130
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= -150.773366759848
DIIS: error= 3.81D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -150.773366759848 IErMin= 1 ErrMin= 3.81D-02
ErrMax= 3.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 2.19D-01
IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.584 Goal= None Shift= 0.000
GapD= 0.584 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.79D-03 MaxDP=2.73D-02 OVMax= 6.29D-02
Cycle 2 Pass 1 IDiag 1:
E= -150.827210676466 Delta-E= -0.053843916618 Rises=F Damp=F
DIIS: error= 1.01D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -150.827210676466 IErMin= 2 ErrMin= 1.01D-02
ErrMax= 1.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 2.19D-01
IDIUse=3 WtCom= 8.99D-01 WtEn= 1.01D-01
Coeff-Com: 0.109D+00 0.891D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.981D-01 0.902D+00
Gap= 0.652 Goal= None Shift= 0.000
RMSDP=8.23D-04 MaxDP=1.56D-02 DE=-5.38D-02 OVMax= 2.47D-02
Cycle 3 Pass 1 IDiag 1:
E= -150.834903737929 Delta-E= -0.007693061463 Rises=F Damp=F
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -150.834903737929 IErMin= 3 ErrMin= 4.83D-03
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.55D-02
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
Coeff-Com: -0.208D-01 0.235D+00 0.786D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.198D-01 0.224D+00 0.796D+00
Gap= 0.629 Goal= None Shift= 0.000
RMSDP=2.06D-04 MaxDP=3.03D-03 DE=-7.69D-03 OVMax= 8.30D-03
Cycle 4 Pass 1 IDiag 1:
E= -150.836072145712 Delta-E= -0.001168407783 Rises=F Damp=F
DIIS: error= 4.08D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -150.836072145712 IErMin= 4 ErrMin= 4.08D-04
ErrMax= 4.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.89D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.08D-03
Coeff-Com: -0.155D-02-0.137D-01 0.136D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.154D-02-0.137D-01 0.135D-01 0.100D+01
Gap= 0.630 Goal= None Shift= 0.000
RMSDP=3.40D-05 MaxDP=5.28D-04 DE=-1.17D-03 OVMax= 1.15D-03
Cycle 5 Pass 1 IDiag 1:
E= -150.836091242423 Delta-E= -0.000019096711 Rises=F Damp=F
DIIS: error= 1.68D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -150.836091242423 IErMin= 5 ErrMin= 1.68D-04
ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-06 BMatP= 1.53D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
Coeff-Com: 0.164D-02-0.153D-01-0.579D-01-0.160D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.164D-02-0.153D-01-0.578D-01-0.160D+00 0.123D+01
Gap= 0.631 Goal= None Shift= 0.000
RMSDP=1.73D-05 MaxDP=2.47D-04 DE=-1.91D-05 OVMax= 6.98D-04
Cycle 6 Pass 1 IDiag 1:
E= -150.836094096907 Delta-E= -0.000002854484 Rises=F Damp=F
DIIS: error= 2.26D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -150.836094096907 IErMin= 6 ErrMin= 2.26D-05
ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.24D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01
Coeff: -0.433D-03 0.506D-02 0.194D-01 0.222D-01-0.441D+00 0.140D+01
Gap= 0.631 Goal= None Shift= 0.000
RMSDP=4.74D-06 MaxDP=4.83D-05 DE=-2.85D-06 OVMax= 1.84D-04
Cycle 7 Pass 1 IDiag 1:
E= -150.836094244246 Delta-E= -0.000000147339 Rises=F Damp=F
DIIS: error= 4.31D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -150.836094244246 IErMin= 7 ErrMin= 4.31D-06
ErrMax= 4.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 5.39D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00
Coeff-Com: 0.129D+01
Coeff: 0.608D-04-0.825D-03-0.362D-02-0.270D-02 0.848D-01-0.366D+00
Coeff: 0.129D+01
Gap= 0.631 Goal= None Shift= 0.000
RMSDP=7.90D-07 MaxDP=6.96D-06 DE=-1.47D-07 OVMax= 4.29D-05
Cycle 8 Pass 1 IDiag 1:
E= -150.836094249752 Delta-E= -0.000000005506 Rises=F Damp=F
DIIS: error= 1.62D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -150.836094249752 IErMin= 8 ErrMin= 1.62D-06
ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00
Coeff-Com: -0.803D+00 0.170D+01
Coeff: -0.252D-05 0.119D-03 0.720D-03-0.168D-02-0.125D-01 0.112D+00
Coeff: -0.803D+00 0.170D+01
Gap= 0.631 Goal= None Shift= 0.000
RMSDP=3.99D-07 MaxDP=4.78D-06 DE=-5.51D-09 OVMax= 2.94D-05
Cycle 9 Pass 1 IDiag 1:
E= -150.836094250938 Delta-E= -0.000000001186 Rises=F Damp=F
DIIS: error= 6.00D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -150.836094250938 IErMin= 9 ErrMin= 6.00D-07
ErrMax= 6.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 2.61D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02
Coeff-Com: 0.236D+00-0.830D+00 0.160D+01
Coeff: -0.750D-05 0.575D-04 0.155D-03 0.152D-02-0.704D-02-0.236D-02
Coeff: 0.236D+00-0.830D+00 0.160D+01
Gap= 0.631 Goal= None Shift= 0.000
RMSDP=1.65D-07 MaxDP=1.77D-06 DE=-1.19D-09 OVMax= 1.20D-05
Cycle 10 Pass 1 IDiag 1:
E= -150.836094251086 Delta-E= -0.000000000148 Rises=F Damp=F
DIIS: error= 1.83D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -150.836094251086 IErMin=10 ErrMin= 1.83D-07
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 3.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01
Coeff-Com: 0.191D-01 0.332D-01-0.445D+00 0.140D+01
Coeff: 0.231D-05-0.311D-04-0.128D-03-0.285D-04 0.277D-02-0.104D-01
Coeff: 0.191D-01 0.332D-01-0.445D+00 0.140D+01
Gap= 0.631 Goal= None Shift= 0.000
RMSDP=5.37D-08 MaxDP=5.70D-07 DE=-1.48D-10 OVMax= 3.71D-06
Cycle 11 Pass 1 IDiag 1:
E= -150.836094251098 Delta-E= -0.000000000011 Rises=F Damp=F
DIIS: error= 2.44D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -150.836094251098 IErMin=11 ErrMin= 2.44D-08
ErrMax= 2.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-14 BMatP= 2.54D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02
Coeff-Com: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01
Coeff: -0.190D-07 0.171D-05 0.127D-04-0.398D-04-0.200D-03 0.166D-02
Coeff: -0.120D-01 0.292D-01-0.122D-01-0.203D+00 0.120D+01
Gap= 0.631 Goal= None Shift= 0.000
RMSDP=6.87D-09 MaxDP=7.20D-08 DE=-1.13D-11 OVMax= 4.27D-07
SCF Done: E(ROHF) = -150.836094251 A.U. after 11 cycles
NFock= 11 Conv=0.69D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.506124857152D+02 PE=-4.321748842857D+02 EE= 9.382307670540D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 18:33:29 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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
Range of M.O.s used for correlation: 1 88
NBasis= 88 NAE= 9 NBE= 9 NFC= 0 NFV= 0
NROrb= 88 NOA= 9 NOB= 9 NVA= 79 NVB= 79
Singles contribution to E2= -0.5016971279D-14
Leave Link 801 at Wed Mar 27 18:33:30 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 9 LenV= 33161516
LASXX= 1416758 LTotXX= 1416758 LenRXX= 2897094
LTotAB= 1480336 MaxLAS= 2185920 LenRXY= 0
NonZer= 4313852 LenScr= 6881280 LnRSAI= 2185920
LnScr1= 3932160 LExtra= 0 Total= 15896454
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 9.
(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= 9 LenV= 33161516
LASXX= 1416758 LTotXX= 1416758 LenRXX= 2611318
LTotAB= 1194560 MaxLAS= 2185920 LenRXY= 0
NonZer= 4028076 LenScr= 6553600 LnRSAI= 2185920
LnScr1= 3932160 LExtra= 0 Total= 15282998
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.1540181499D-01 E2= -0.6452873717D-01
alpha-beta T2 = 0.9048051588D-01 E2= -0.3935185795D+00
beta-beta T2 = 0.1540181499D-01 E2= -0.6452873717D-01
ANorm= 0.1058907053D+01
E2 = -0.5225760538D+00 EUMP2 = -0.15135867030490D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.15083609425D+03 E(PMP2)= -0.15135867030D+03
Leave Link 804 at Wed Mar 27 18:33:32 2019, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=11518572.
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= 234
NAB= 81 NAA= 36 NBB= 36.
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
MP4(R+Q)= 0.13226969D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0221211D-01 conv= 1.00D-05.
RLE energy= -0.5124099941
E3= -0.28592177D-02 EROMP3= -0.15136152952D+03
E4(SDQ)= -0.51768218D-02 ROMP4(SDQ)= -0.15136670634D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.51220830 E(Corr)= -151.34830255
NORM(A)= 0.10558317D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.8870829D-01 conv= 1.00D-05.
RLE energy= -0.5131012839
DE(Corr)= -0.51502783 E(CORR)= -151.35112208 Delta=-2.82D-03
NORM(A)= 0.10558474D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.7684575D-01 conv= 1.00D-05.
RLE energy= -0.5208431858
DE(Corr)= -0.51832773 E(CORR)= -151.35442198 Delta=-3.30D-03
NORM(A)= 0.10585683D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.4462629D-01 conv= 1.00D-05.
RLE energy= -0.5304422983
DE(Corr)= -0.52218344 E(CORR)= -151.35827769 Delta=-3.86D-03
NORM(A)= 0.10643824D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.5561523D-02 conv= 1.00D-05.
RLE energy= -0.5293672250
DE(Corr)= -0.53050150 E(CORR)= -151.36659575 Delta=-8.32D-03
NORM(A)= 0.10637380D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.9277811D-03 conv= 1.00D-05.
RLE energy= -0.5295694850
DE(Corr)= -0.52934280 E(CORR)= -151.36543705 Delta= 1.16D-03
NORM(A)= 0.10639319D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.5151210D-03 conv= 1.00D-05.
RLE energy= -0.5295627916
DE(Corr)= -0.52956803 E(CORR)= -151.36566229 Delta=-2.25D-04
NORM(A)= 0.10639405D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.6615550D-04 conv= 1.00D-05.
RLE energy= -0.5295689252
DE(Corr)= -0.52956971 E(CORR)= -151.36566397 Delta=-1.68D-06
NORM(A)= 0.10639431D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.7592971D-04 conv= 1.00D-05.
RLE energy= -0.5295667935
DE(Corr)= -0.52956613 E(CORR)= -151.36566038 Delta= 3.58D-06
NORM(A)= 0.10639434D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.2672993D-04 conv= 1.00D-05.
RLE energy= -0.5295677509
DE(Corr)= -0.52956687 E(CORR)= -151.36566112 Delta=-7.44D-07
NORM(A)= 0.10639442D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.1253573D-05 conv= 1.00D-05.
RLE energy= -0.5295674522
DE(Corr)= -0.52956705 E(CORR)= -151.36566130 Delta=-1.80D-07
NORM(A)= 0.10639446D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.2808402D-05 conv= 1.00D-05.
RLE energy= -0.5295675894
DE(Corr)= -0.52956750 E(CORR)= -151.36566175 Delta=-4.44D-07
NORM(A)= 0.10639447D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.2935035D-05 conv= 1.00D-05.
RLE energy= -0.5295674638
DE(Corr)= -0.52956743 E(CORR)= -151.36566168 Delta= 6.63D-08
NORM(A)= 0.10639447D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.5378583D-06 conv= 1.00D-05.
RLE energy= -0.5295674630
DE(Corr)= -0.52956746 E(CORR)= -151.36566172 Delta=-3.33D-08
NORM(A)= 0.10639447D+01
CI/CC converged in 14 iterations to DelEn=-3.33D-08 Conv= 1.00D-07 ErrA1= 5.54D-06 Conv= 1.00D-05
Largest amplitude= 5.93D-02
Time for triples= 58.21 seconds.
T4(CCSD)= -0.19270921D-01
T5(CCSD)= 0.56609315D-03
CCSD(T)= -0.15138436654D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 18:38:46 2019, MaxMem= 33554432 cpu: 88.3
(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 (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A)
(B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B)
(B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A)
(B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B)
(B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A)
(B) (A) (B) (A) (B) (A) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129
Alpha occ. eigenvalues -- -0.70705 -0.60694 -0.51421 -0.48333
Alpha virt. eigenvalues -- 0.14757 0.15733 0.28306 0.55783 0.57909
Alpha virt. eigenvalues -- 0.66685 0.67584 0.75722 0.78526 0.83146
Alpha virt. eigenvalues -- 0.85193 0.86365 0.87757 0.99947 1.00530
Alpha virt. eigenvalues -- 1.28508 1.31836 1.52250 1.61750 1.68190
Alpha virt. eigenvalues -- 1.76767 1.98840 2.06878 2.07958 2.14450
Alpha virt. eigenvalues -- 2.19519 2.35824 2.41821 2.54071 2.84903
Alpha virt. eigenvalues -- 2.95100 3.45487 3.49547 3.57450 3.58435
Alpha virt. eigenvalues -- 3.72484 3.80869 3.85528 3.90126 4.00465
Alpha virt. eigenvalues -- 4.02467 4.04508 4.11904 4.19623 4.23964
Alpha virt. eigenvalues -- 4.37293 4.46565 4.50780 4.73235 4.83001
Alpha virt. eigenvalues -- 4.88114 5.18268 5.25602 5.38917 5.45815
Alpha virt. eigenvalues -- 5.57027 5.70970 5.97989 6.30523 6.30540
Alpha virt. eigenvalues -- 6.58298 6.77808 6.82638 6.84854 6.86736
Alpha virt. eigenvalues -- 6.89348 7.06454 7.06595 7.10218 7.14127
Alpha virt. eigenvalues -- 7.20458 7.27027 7.39128 7.54475 7.58766
Alpha virt. eigenvalues -- 8.00317 8.12652 11.11332 11.65180
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.62616 -20.62587 -1.47359 -1.20968 -0.71129
1 1 O 1S 0.69089 0.69082 -0.14251 -0.14555 0.01373
2 2S -0.00563 -0.00602 0.35109 0.35979 -0.04239
3 3S 0.03041 0.03074 0.09394 0.10178 -0.01082
4 4S 0.00177 0.00130 0.18507 0.24935 -0.07928
5 5PX 0.00087 0.00086 0.01580 0.03642 0.08679
6 5PY -0.00091 -0.00108 -0.03671 0.04528 0.10741
7 5PZ 0.00065 0.00065 0.01369 0.02066 0.17085
8 6PX -0.00062 -0.00062 0.02176 0.04917 0.10443
9 6PY 0.00031 0.00130 -0.05845 0.05318 0.14542
10 6PZ -0.00047 -0.00047 0.01929 0.02873 0.21349
11 7PX 0.00017 -0.00003 0.00217 0.01088 0.04755
12 7PY -0.00030 -0.00020 -0.01292 0.01587 0.06951
13 7PZ 0.00017 0.00003 0.00471 0.00831 0.11947
14 8D 0 0.00005 0.00004 -0.00210 0.00124 0.00277
15 8D+1 0.00000 0.00001 0.00184 0.00298 0.00534
16 8D-1 0.00001 -0.00001 0.00000 0.00094 -0.00122
17 8D+2 0.00009 0.00008 -0.00214 0.00451 0.00692
18 8D-2 0.00000 -0.00001 0.00039 0.00068 0.00241
19 9D 0 -0.00002 0.00041 -0.00639 0.00264 0.01133
20 9D+1 -0.00023 -0.00025 0.00306 0.00572 0.01131
21 9D-1 -0.00007 0.00000 -0.00164 0.00154 -0.00657
22 9D+2 -0.00020 0.00052 -0.00815 0.01017 0.01840
23 9D-2 -0.00010 -0.00002 -0.00015 0.00175 0.00387
24 10F 0 0.00002 0.00003 -0.00071 -0.00081 -0.00295
25 10F+1 -0.00001 -0.00002 0.00028 0.00027 0.00127
26 10F-1 0.00005 -0.00014 0.00221 -0.00050 -0.00199
27 10F+2 -0.00005 -0.00002 0.00055 0.00113 -0.00079
28 10F-2 -0.00001 0.00002 0.00003 0.00087 0.00110
29 10F+3 -0.00001 -0.00002 0.00033 0.00019 0.00025
30 10F-3 0.00006 -0.00017 0.00273 -0.00021 -0.00164
31 2 O 1S 0.69089 -0.69082 -0.14251 0.14555 0.01373
32 2S -0.00563 0.00602 0.35109 -0.35979 -0.04239
33 3S 0.03041 -0.03074 0.09394 -0.10178 -0.01082
34 4S 0.00177 -0.00130 0.18507 -0.24935 -0.07928
35 5PX -0.00087 0.00086 -0.01580 0.03642 -0.08679
36 5PY 0.00091 -0.00108 0.03671 0.04528 -0.10741
37 5PZ 0.00065 -0.00065 0.01369 -0.02066 0.17085
38 6PX 0.00062 -0.00062 -0.02176 0.04917 -0.10443
39 6PY -0.00031 0.00130 0.05845 0.05318 -0.14542
40 6PZ -0.00047 0.00047 0.01929 -0.02873 0.21349
41 7PX -0.00017 -0.00003 -0.00217 0.01088 -0.04755
42 7PY 0.00030 -0.00020 0.01292 0.01587 -0.06951
43 7PZ 0.00017 -0.00003 0.00471 -0.00831 0.11947
44 8D 0 0.00005 -0.00004 -0.00210 -0.00124 0.00277
45 8D+1 0.00000 0.00001 -0.00184 0.00298 -0.00534
46 8D-1 -0.00001 -0.00001 0.00000 0.00094 0.00122
47 8D+2 0.00009 -0.00008 -0.00214 -0.00451 0.00692
48 8D-2 0.00000 0.00001 0.00039 -0.00068 0.00241
49 9D 0 -0.00002 -0.00041 -0.00639 -0.00264 0.01133
50 9D+1 0.00023 -0.00025 -0.00306 0.00572 -0.01131
51 9D-1 0.00007 0.00000 0.00164 0.00154 0.00657
52 9D+2 -0.00020 -0.00052 -0.00815 -0.01017 0.01840
53 9D-2 -0.00010 0.00002 -0.00015 -0.00175 0.00387
54 10F 0 0.00002 -0.00003 -0.00071 0.00081 -0.00295
55 10F+1 0.00001 -0.00002 -0.00028 0.00027 -0.00127
56 10F-1 -0.00005 -0.00014 -0.00221 -0.00050 0.00199
57 10F+2 -0.00005 0.00002 0.00055 -0.00113 -0.00079
58 10F-2 -0.00001 -0.00002 0.00003 -0.00087 0.00110
59 10F+3 0.00001 -0.00002 -0.00033 0.00019 -0.00025
60 10F-3 -0.00006 -0.00017 -0.00273 -0.00021 0.00164
61 3 H 1S 0.00043 0.00031 0.05659 0.08290 0.10634
62 2S 0.00023 0.00054 0.04677 0.07520 0.16420
63 3S -0.00037 -0.00010 0.00070 0.00648 0.03517
64 4PX -0.00018 -0.00014 -0.00741 -0.00977 -0.00995
65 4PY -0.00008 -0.00009 -0.00253 -0.00139 0.00038
66 4PZ -0.00011 -0.00009 -0.00484 -0.00652 -0.00405
67 5PX -0.00015 -0.00027 -0.00760 -0.00883 -0.02183
68 5PY 0.00009 -0.00012 -0.00267 0.00065 0.00196
69 5PZ -0.00013 -0.00019 -0.00500 -0.00610 -0.00453
70 6D 0 0.00001 -0.00004 -0.00012 -0.00003 -0.00112
71 6D+1 -0.00007 -0.00005 0.00142 0.00217 0.00304
72 6D-1 0.00001 0.00002 0.00054 0.00024 -0.00050
73 6D+2 -0.00003 -0.00010 0.00110 0.00177 0.00313
74 6D-2 0.00001 0.00004 0.00086 0.00028 -0.00011
75 4 H 1S 0.00043 -0.00031 0.05659 -0.08290 0.10634
76 2S 0.00023 -0.00054 0.04677 -0.07520 0.16420
77 3S -0.00037 0.00010 0.00070 -0.00648 0.03517
78 4PX 0.00018 -0.00014 0.00741 -0.00977 0.00995
79 4PY 0.00008 -0.00009 0.00253 -0.00139 -0.00038
80 4PZ -0.00011 0.00009 -0.00484 0.00652 -0.00405
81 5PX 0.00015 -0.00027 0.00760 -0.00883 0.02183
82 5PY -0.00009 -0.00012 0.00267 0.00065 -0.00196
83 5PZ -0.00013 0.00019 -0.00500 0.00610 -0.00453
84 6D 0 0.00001 0.00004 -0.00012 0.00003 -0.00112
85 6D+1 0.00007 -0.00005 -0.00142 0.00217 -0.00304
86 6D-1 -0.00001 0.00002 -0.00054 0.00024 0.00050
87 6D+2 -0.00003 0.00010 0.00110 -0.00177 0.00313
88 6D-2 0.00001 -0.00004 0.00086 -0.00028 -0.00011
6 7 8 9 10
O O O O V
Eigenvalues -- -0.70705 -0.60694 -0.51421 -0.48333 0.14757
1 1 O 1S 0.04702 -0.02888 0.03080 0.01776 0.04692
2 2S -0.12654 0.07206 -0.07610 -0.04954 -0.05543
3 3S -0.03806 0.02554 -0.02585 -0.01543 -0.02827
4 4S -0.18752 0.08043 -0.13676 -0.06856 -0.84174
5 5PX 0.21098 0.04721 0.22354 -0.07101 -0.04960
6 5PY -0.02446 0.18502 -0.10126 -0.00944 -0.03113
7 5PZ 0.03884 -0.14875 -0.07611 0.25944 -0.04122
8 6PX 0.25973 0.05854 0.27696 -0.09062 -0.10981
9 6PY -0.02870 0.24678 -0.13519 -0.01124 -0.05427
10 6PZ 0.04297 -0.18792 -0.09909 0.32411 -0.08005
11 7PX 0.14481 0.03276 0.21887 -0.08511 -0.26201
12 7PY -0.03118 0.15689 -0.09746 -0.02006 -0.09139
13 7PZ 0.01052 -0.14450 -0.08120 0.26694 -0.20089
14 8D 0 -0.00144 0.00142 -0.00340 0.00229 0.00080
15 8D+1 0.00456 -0.00039 0.00253 0.00364 -0.00035
16 8D-1 0.00063 0.00375 0.00104 0.00142 0.00075
17 8D+2 0.00309 0.00599 0.00116 0.00009 0.00210
18 8D-2 -0.00265 0.00183 0.00082 0.00166 0.00038
19 9D 0 -0.00334 0.00526 -0.01119 0.00772 0.00054
20 9D+1 0.00876 -0.00313 0.00641 0.00811 -0.02700
21 9D-1 0.00006 0.01538 0.00301 0.00372 -0.00401
22 9D+2 0.00494 0.01973 0.00033 -0.00173 -0.01927
23 9D-2 -0.01438 0.00633 -0.00033 0.00581 -0.01113
24 10F 0 -0.00121 0.00176 0.00013 -0.00051 0.00267
25 10F+1 -0.00114 -0.00136 -0.00111 0.00269 -0.00132
26 10F-1 0.00025 -0.00268 0.00088 0.00076 -0.00081
27 10F+2 0.00153 0.00226 0.00262 0.00028 -0.00218
28 10F-2 -0.00028 0.00103 -0.00056 0.00077 -0.00185
29 10F+3 -0.00282 -0.00017 0.00074 0.00140 -0.00149
30 10F-3 0.00074 -0.00212 0.00171 -0.00002 -0.00221
31 2 O 1S -0.04702 -0.02888 0.03080 -0.01776 0.04692
32 2S 0.12654 0.07206 -0.07610 0.04954 -0.05543
33 3S 0.03806 0.02554 -0.02585 0.01543 -0.02827
34 4S 0.18752 0.08043 -0.13676 0.06856 -0.84174
35 5PX 0.21098 -0.04721 -0.22354 -0.07101 0.04960
36 5PY -0.02446 -0.18502 0.10126 -0.00944 0.03113
37 5PZ -0.03884 -0.14875 -0.07611 -0.25944 -0.04122
38 6PX 0.25973 -0.05854 -0.27696 -0.09062 0.10981
39 6PY -0.02870 -0.24678 0.13519 -0.01124 0.05427
40 6PZ -0.04297 -0.18792 -0.09909 -0.32411 -0.08005
41 7PX 0.14481 -0.03276 -0.21887 -0.08511 0.26201
42 7PY -0.03118 -0.15689 0.09746 -0.02006 0.09139
43 7PZ -0.01052 -0.14450 -0.08120 -0.26694 -0.20089
44 8D 0 0.00144 0.00142 -0.00340 -0.00229 0.00080
45 8D+1 0.00456 0.00039 -0.00253 0.00364 0.00035
46 8D-1 0.00063 -0.00375 -0.00104 0.00142 -0.00075
47 8D+2 -0.00309 0.00599 0.00116 -0.00009 0.00210
48 8D-2 0.00265 0.00183 0.00082 -0.00166 0.00038
49 9D 0 0.00334 0.00526 -0.01119 -0.00772 0.00054
50 9D+1 0.00876 0.00313 -0.00641 0.00811 0.02700
51 9D-1 0.00006 -0.01538 -0.00301 0.00372 0.00401
52 9D+2 -0.00494 0.01973 0.00033 0.00173 -0.01927
53 9D-2 0.01438 0.00633 -0.00033 -0.00581 -0.01113
54 10F 0 0.00121 0.00176 0.00013 0.00051 0.00267
55 10F+1 -0.00114 0.00136 0.00111 0.00269 0.00132
56 10F-1 0.00025 0.00268 -0.00088 0.00076 0.00081
57 10F+2 -0.00153 0.00226 0.00262 -0.00028 -0.00218
58 10F-2 0.00028 0.00103 -0.00056 -0.00077 -0.00185
59 10F+3 -0.00282 0.00017 -0.00074 0.00140 0.00149
60 10F-3 0.00074 0.00212 -0.00171 -0.00002 0.00221
61 3 H 1S 0.08839 0.01558 0.06133 0.04671 0.02697
62 2S 0.15664 0.03401 0.10524 0.07897 0.18609
63 3S 0.03108 0.02377 -0.00101 0.02001 1.03311
64 4PX -0.00551 0.00029 -0.00182 -0.00709 0.00642
65 4PY -0.00304 0.00526 -0.00431 -0.00115 0.00046
66 4PZ -0.00663 -0.00464 -0.00724 0.00370 0.00307
67 5PX -0.01629 -0.00127 0.00549 -0.01522 -0.12057
68 5PY -0.01015 0.00960 -0.00313 0.00214 -0.02855
69 5PZ -0.01710 -0.01472 -0.01604 0.01575 -0.07328
70 6D 0 0.00015 0.00224 0.00220 -0.00269 -0.00108
71 6D+1 0.00400 0.00172 0.00241 -0.00067 0.01301
72 6D-1 0.00108 -0.00083 0.00120 0.00002 0.00290
73 6D+2 0.00079 0.00092 -0.00020 0.00257 0.00940
74 6D-2 0.00116 -0.00188 0.00126 0.00035 0.00534
75 4 H 1S -0.08839 0.01558 0.06133 -0.04671 0.02697
76 2S -0.15664 0.03401 0.10524 -0.07897 0.18609
77 3S -0.03108 0.02377 -0.00101 -0.02001 1.03311
78 4PX -0.00551 -0.00029 0.00182 -0.00709 -0.00642
79 4PY -0.00304 -0.00526 0.00431 -0.00115 -0.00046
80 4PZ 0.00663 -0.00464 -0.00724 -0.00370 0.00307
81 5PX -0.01629 0.00127 -0.00549 -0.01522 0.12057
82 5PY -0.01015 -0.00960 0.00313 0.00214 0.02855
83 5PZ 0.01710 -0.01472 -0.01604 -0.01575 -0.07328
84 6D 0 -0.00015 0.00224 0.00220 0.00269 -0.00108
85 6D+1 0.00400 -0.00172 -0.00241 -0.00067 -0.01301
86 6D-1 0.00108 0.00083 -0.00120 0.00002 -0.00290
87 6D+2 -0.00079 0.00092 -0.00020 -0.00257 0.00940
88 6D-2 -0.00116 -0.00188 0.00126 -0.00035 0.00534
11 12 13 14 15
V V V V V
Eigenvalues -- 0.15733 0.28306 0.55783 0.57909 0.66685
1 1 O 1S 0.04875 0.05088 0.04039 0.01800 0.00466
2 2S -0.10243 -0.12757 -0.08460 -0.09050 -0.11342
3 3S -0.03426 -0.03512 -0.00905 -0.01284 0.00382
4 4S -0.72888 -0.46831 -1.23561 0.06563 -1.73157
5 5PX -0.06111 0.04657 -0.03928 -0.11750 0.09834
6 5PY 0.07398 0.24160 0.00442 0.00877 0.03636
7 5PZ -0.03572 0.02373 -0.05793 -0.05574 0.10281
8 6PX -0.09626 0.06675 -0.13987 -0.13688 -0.05409
9 6PY 0.10439 0.29297 -0.02367 0.11173 0.00891
10 6PZ -0.06977 0.03056 -0.14963 -0.07129 0.09755
11 7PX -0.33190 0.15569 -0.62406 -0.42131 -1.56815
12 7PY 0.01970 0.95361 0.35599 -0.26821 -0.18408
13 7PZ -0.17806 0.10039 -0.64033 -0.09634 -0.89702
14 8D 0 -0.00125 -0.00645 -0.00286 0.00038 -0.00332
15 8D+1 0.00148 -0.00093 0.01506 0.00949 0.01461
16 8D-1 0.00134 0.00096 -0.00211 0.00422 -0.00057
17 8D+2 -0.00178 -0.01107 0.00396 0.01027 0.01399
18 8D-2 0.00282 0.00090 0.00494 0.00085 -0.00852
19 9D 0 -0.00303 0.00975 0.00847 0.00010 0.02379
20 9D+1 -0.02288 0.00452 -0.06081 0.00182 -0.19292
21 9D-1 -0.00438 0.01098 0.00327 0.00374 -0.05125
22 9D+2 -0.02493 0.01908 -0.03783 0.01587 -0.10645
23 9D-2 -0.00234 0.00762 -0.01829 0.00111 0.00403
24 10F 0 0.00094 -0.00102 0.00832 0.00408 0.00739
25 10F+1 -0.00005 -0.00042 -0.00578 0.00007 -0.00360
26 10F-1 -0.00001 -0.00258 -0.00108 0.00093 -0.00356
27 10F+2 -0.00179 0.00014 -0.01258 -0.00288 -0.01876
28 10F-2 -0.00033 0.00241 -0.00668 -0.00206 -0.00191
29 10F+3 -0.00002 -0.00262 -0.00668 -0.00176 -0.00716
30 10F-3 -0.00043 -0.00165 -0.00284 -0.00453 -0.00796
31 2 O 1S -0.04875 -0.05088 -0.04039 0.01800 0.00466
32 2S 0.10243 0.12757 0.08460 -0.09050 -0.11342
33 3S 0.03426 0.03512 0.00905 -0.01284 0.00382
34 4S 0.72888 0.46831 1.23561 0.06563 -1.73157
35 5PX -0.06111 0.04657 -0.03928 0.11750 -0.09834
36 5PY 0.07398 0.24160 0.00442 -0.00877 -0.03636
37 5PZ 0.03572 -0.02373 0.05793 -0.05574 0.10281
38 6PX -0.09626 0.06675 -0.13987 0.13688 0.05409
39 6PY 0.10439 0.29297 -0.02367 -0.11173 -0.00891
40 6PZ 0.06977 -0.03056 0.14963 -0.07129 0.09755
41 7PX -0.33190 0.15569 -0.62406 0.42131 1.56815
42 7PY 0.01970 0.95361 0.35599 0.26821 0.18408
43 7PZ 0.17806 -0.10039 0.64033 -0.09634 -0.89702
44 8D 0 0.00125 0.00645 0.00286 0.00038 -0.00332
45 8D+1 0.00148 -0.00093 0.01506 -0.00949 -0.01461
46 8D-1 0.00134 0.00096 -0.00211 -0.00422 0.00057
47 8D+2 0.00178 0.01107 -0.00396 0.01027 0.01399
48 8D-2 -0.00282 -0.00090 -0.00494 0.00085 -0.00852
49 9D 0 0.00303 -0.00975 -0.00847 0.00010 0.02379
50 9D+1 -0.02288 0.00452 -0.06081 -0.00182 0.19292
51 9D-1 -0.00438 0.01098 0.00327 -0.00374 0.05125
52 9D+2 0.02493 -0.01908 0.03783 0.01587 -0.10645
53 9D-2 0.00234 -0.00762 0.01829 0.00111 0.00403
54 10F 0 -0.00094 0.00102 -0.00832 0.00408 0.00739
55 10F+1 -0.00005 -0.00042 -0.00578 -0.00007 0.00360
56 10F-1 -0.00001 -0.00258 -0.00108 -0.00093 0.00356
57 10F+2 0.00179 -0.00014 0.01258 -0.00288 -0.01876
58 10F-2 0.00033 -0.00241 0.00668 -0.00206 -0.00191
59 10F+3 -0.00002 -0.00262 -0.00668 0.00176 0.00716
60 10F-3 -0.00043 -0.00165 -0.00284 0.00453 0.00796
61 3 H 1S 0.03031 -0.02012 0.07705 0.09416 -0.02485
62 2S 0.14817 -0.03489 1.84026 1.05084 1.86514
63 3S 1.22871 -0.66047 -0.76350 -0.72520 0.32327
64 4PX 0.00990 -0.00239 -0.03774 -0.02949 -0.03419
65 4PY 0.00477 0.00663 -0.00427 -0.00795 0.01074
66 4PZ 0.00758 -0.00159 -0.03386 -0.00799 -0.00862
67 5PX -0.11566 0.01924 -0.10473 0.30652 -0.64354
68 5PY 0.00108 0.02325 -0.10918 0.05747 -0.44036
69 5PZ -0.08570 0.00971 0.02778 0.10089 -0.61883
70 6D 0 -0.00120 -0.00019 -0.00505 0.00337 -0.00663
71 6D+1 0.01041 -0.00139 0.02734 -0.00623 0.06030
72 6D-1 0.00134 -0.00217 0.00690 -0.00062 0.02568
73 6D+2 0.00554 -0.00265 0.01659 -0.00370 0.03592
74 6D-2 0.00127 -0.00331 0.01558 -0.00776 0.03477
75 4 H 1S -0.03031 0.02012 -0.07705 0.09416 -0.02485
76 2S -0.14817 0.03489 -1.84026 1.05084 1.86514
77 3S -1.22871 0.66047 0.76350 -0.72520 0.32327
78 4PX 0.00990 -0.00239 -0.03774 0.02949 0.03419
79 4PY 0.00477 0.00663 -0.00427 0.00795 -0.01074
80 4PZ -0.00758 0.00159 0.03386 -0.00799 -0.00862
81 5PX -0.11566 0.01924 -0.10473 -0.30652 0.64354
82 5PY 0.00108 0.02325 -0.10918 -0.05747 0.44036
83 5PZ 0.08570 -0.00971 -0.02778 0.10089 -0.61883
84 6D 0 0.00120 0.00019 0.00505 0.00337 -0.00663
85 6D+1 0.01041 -0.00139 0.02734 0.00623 -0.06030
86 6D-1 0.00134 -0.00217 0.00690 0.00062 -0.02568
87 6D+2 -0.00554 0.00265 -0.01659 -0.00370 0.03592
88 6D-2 -0.00127 0.00331 -0.01558 -0.00776 0.03477
16 17 18 19 20
V V V V V
Eigenvalues -- 0.67584 0.75722 0.78526 0.83146 0.85193
1 1 O 1S -0.00675 -0.00698 0.00070 0.02662 0.01943
2 2S -0.05704 0.03695 -0.06953 -0.03815 -0.07199
3 3S -0.04487 0.00898 -0.01771 -0.01853 -0.02585
4 4S 2.71315 -0.02359 0.66506 0.68821 0.43237
5 5PX -0.13049 0.09017 0.07734 -0.10217 0.03150
6 5PY 0.12040 0.05424 -0.06214 -0.16638 -0.09316
7 5PZ -0.06762 -0.13453 -0.12515 -0.01420 -0.04793
8 6PX -0.09255 0.26337 0.29108 -0.01054 0.15457
9 6PY 0.27565 0.20796 -0.13785 -0.32281 -0.42577
10 6PZ 0.02951 -0.39467 -0.31460 0.14890 -0.11454
11 7PX 1.12000 -0.40291 -0.06038 0.97109 -0.59226
12 7PY -1.07028 -0.17137 -0.13859 1.66254 0.79248
13 7PZ 0.81945 0.48713 0.95662 0.66822 0.32026
14 8D 0 0.00894 0.00060 -0.00573 -0.01137 -0.01292
15 8D+1 -0.01527 0.00074 -0.00730 -0.01031 -0.00131
16 8D-1 0.00566 -0.00315 0.01202 -0.00538 -0.00600
17 8D+2 0.00830 0.00685 -0.00195 -0.01915 -0.00358
18 8D-2 0.00258 -0.00787 0.00748 -0.00815 -0.01071
19 9D 0 -0.08178 0.02326 0.02637 0.07606 -0.04553
20 9D+1 0.16747 -0.00930 0.04597 0.13116 0.02156
21 9D-1 0.00389 0.02510 -0.03603 0.04574 0.03632
22 9D+2 -0.00511 0.00756 0.05869 0.23023 -0.04106
23 9D-2 0.07230 0.02993 0.00371 0.06477 0.05431
24 10F 0 -0.00791 0.00282 -0.00475 -0.00781 0.00040
25 10F+1 0.00629 0.00185 0.00632 0.00716 0.00677
26 10F-1 0.00661 0.00002 -0.00079 -0.00806 0.00248
27 10F+2 0.01174 0.00318 0.00392 0.01437 -0.00050
28 10F-2 0.00246 0.00197 -0.00050 0.00998 0.00784
29 10F+3 0.01156 0.00134 0.00285 0.00739 -0.00070
30 10F-3 0.01026 0.00145 -0.00396 -0.00472 0.00032
31 2 O 1S 0.00675 -0.00698 -0.00070 -0.02662 0.01943
32 2S 0.05704 0.03695 0.06953 0.03815 -0.07199
33 3S 0.04487 0.00898 0.01771 0.01853 -0.02585
34 4S -2.71315 -0.02359 -0.66506 -0.68821 0.43237
35 5PX -0.13049 -0.09017 0.07734 -0.10217 -0.03150
36 5PY 0.12040 -0.05424 -0.06214 -0.16638 0.09316
37 5PZ 0.06762 -0.13453 0.12515 0.01420 -0.04793
38 6PX -0.09255 -0.26337 0.29108 -0.01054 -0.15457
39 6PY 0.27565 -0.20796 -0.13785 -0.32281 0.42577
40 6PZ -0.02951 -0.39467 0.31460 -0.14890 -0.11454
41 7PX 1.12000 0.40291 -0.06038 0.97109 0.59226
42 7PY -1.07028 0.17137 -0.13859 1.66254 -0.79248
43 7PZ -0.81945 0.48713 -0.95662 -0.66822 0.32026
44 8D 0 -0.00894 0.00060 0.00573 0.01137 -0.01292
45 8D+1 -0.01527 -0.00074 -0.00730 -0.01031 0.00131
46 8D-1 0.00566 0.00315 0.01202 -0.00538 0.00600
47 8D+2 -0.00830 0.00685 0.00195 0.01915 -0.00358
48 8D-2 -0.00258 -0.00787 -0.00748 0.00815 -0.01071
49 9D 0 0.08178 0.02326 -0.02637 -0.07606 -0.04553
50 9D+1 0.16747 0.00930 0.04597 0.13116 -0.02156
51 9D-1 0.00389 -0.02510 -0.03603 0.04574 -0.03632
52 9D+2 0.00511 0.00756 -0.05869 -0.23023 -0.04106
53 9D-2 -0.07230 0.02993 -0.00371 -0.06477 0.05431
54 10F 0 0.00791 0.00282 0.00475 0.00781 0.00040
55 10F+1 0.00629 -0.00185 0.00632 0.00716 -0.00677
56 10F-1 0.00661 -0.00002 -0.00079 -0.00806 -0.00248
57 10F+2 -0.01174 0.00318 -0.00392 -0.01437 -0.00050
58 10F-2 -0.00246 0.00197 0.00050 -0.00998 0.00784
59 10F+3 0.01156 -0.00134 0.00285 0.00739 0.00070
60 10F-3 0.01026 -0.00145 -0.00396 -0.00472 -0.00032
61 3 H 1S 0.04657 -0.00454 0.01784 0.01979 0.00262
62 2S -1.34424 -0.12037 -0.41422 -1.21240 0.23999
63 3S -0.58064 0.00398 -0.09972 -1.01121 -0.31183
64 4PX 0.01637 0.00745 0.01693 0.02827 -0.01293
65 4PY 0.00130 0.01117 -0.02096 0.00859 0.00335
66 4PZ 0.01420 -0.01372 0.01016 0.03662 0.02870
67 5PX 0.72196 -0.01903 0.16174 0.77108 0.33344
68 5PY 0.33633 -0.23179 0.45494 -0.01224 -0.12270
69 5PZ 0.41027 0.11196 0.00290 0.27329 -0.28957
70 6D 0 0.00678 0.01330 0.01466 0.00632 0.00403
71 6D+1 -0.05356 -0.00575 -0.00586 -0.06024 0.00035
72 6D-1 -0.01881 0.00104 -0.00533 -0.00700 0.01939
73 6D+2 -0.03127 -0.00561 -0.01307 -0.04509 -0.03022
74 6D-2 -0.02796 0.00046 -0.01931 -0.01257 0.01432
75 4 H 1S -0.04657 -0.00454 -0.01784 -0.01979 0.00262
76 2S 1.34424 -0.12037 0.41422 1.21240 0.23999
77 3S 0.58064 0.00398 0.09972 1.01121 -0.31183
78 4PX 0.01637 -0.00745 0.01693 0.02827 0.01293
79 4PY 0.00130 -0.01117 -0.02096 0.00859 -0.00335
80 4PZ -0.01420 -0.01372 -0.01016 -0.03662 0.02870
81 5PX 0.72196 0.01903 0.16174 0.77108 -0.33344
82 5PY 0.33633 0.23179 0.45494 -0.01224 0.12270
83 5PZ -0.41027 0.11196 -0.00290 -0.27329 -0.28957
84 6D 0 -0.00678 0.01330 -0.01466 -0.00632 0.00403
85 6D+1 -0.05356 0.00575 -0.00586 -0.06024 -0.00035
86 6D-1 -0.01881 -0.00104 -0.00533 -0.00700 -0.01939
87 6D+2 0.03127 -0.00561 0.01307 0.04509 -0.03022
88 6D-2 0.02796 0.00046 0.01931 0.01257 0.01432
21 22 23 24 25
V V V V V
Eigenvalues -- 0.86365 0.87757 0.99947 1.00530 1.28508
1 1 O 1S 0.01602 -0.00076 0.00039 0.02049 0.01190
2 2S -0.13820 0.04912 0.00030 -0.32426 -0.53181
3 3S -0.02458 0.00695 0.00292 -0.09300 -0.16420
4 4S -0.26397 0.25029 -0.26848 2.10360 4.55877
5 5PX 0.04514 -0.00842 0.02185 -0.04372 0.06176
6 5PY -0.05632 0.00890 0.05982 -0.00673 0.03393
7 5PZ 0.00005 -0.08608 -0.02230 -0.01045 0.03794
8 6PX 0.12830 0.08547 0.09359 0.10572 0.68723
9 6PY -0.23044 0.05300 0.14770 -0.00875 0.11794
10 6PZ -0.02189 -0.24626 -0.14651 0.23623 0.48195
11 7PX -0.59738 0.35557 -0.61950 1.24038 0.66020
12 7PY 0.18342 0.52755 0.02678 0.78467 -1.10928
13 7PZ -0.53018 0.54623 0.66432 0.16768 0.27503
14 8D 0 0.00601 0.00748 -0.01184 0.00336 0.01233
15 8D+1 0.01303 -0.00162 -0.00238 -0.00246 0.00020
16 8D-1 0.00648 -0.00119 -0.00212 -0.00936 -0.00225
17 8D+2 -0.00494 -0.00898 0.01306 -0.00600 0.01414
18 8D-2 -0.00232 -0.01268 -0.00440 -0.01359 -0.00006
19 9D 0 0.01145 -0.00789 0.01131 0.01653 -0.02225
20 9D+1 -0.03457 0.05047 -0.00302 0.10782 0.06165
21 9D-1 0.00089 0.03610 0.02926 -0.04958 0.01868
22 9D+2 -0.04261 0.03632 -0.06322 0.10824 0.09742
23 9D-2 -0.00534 -0.01851 -0.09038 0.12984 0.02495
24 10F 0 -0.00062 -0.00346 0.00413 -0.01443 -0.01266
25 10F+1 -0.00766 -0.00368 0.00620 0.00159 0.00559
26 10F-1 -0.00552 -0.00056 0.00332 -0.00244 0.01134
27 10F+2 -0.00279 0.00026 -0.00582 0.01155 0.02482
28 10F-2 0.00016 0.00303 0.00279 0.01685 0.01265
29 10F+3 0.00294 -0.00117 -0.01041 0.00968 0.01053
30 10F-3 0.00121 0.00277 0.00396 0.01318 0.01989
31 2 O 1S 0.01602 0.00076 -0.00039 0.02049 -0.01190
32 2S -0.13820 -0.04912 -0.00030 -0.32426 0.53181
33 3S -0.02458 -0.00695 -0.00292 -0.09300 0.16420
34 4S -0.26397 -0.25029 0.26848 2.10360 -4.55877
35 5PX -0.04514 -0.00842 0.02185 0.04372 0.06176
36 5PY 0.05632 0.00890 0.05982 0.00673 0.03393
37 5PZ 0.00005 0.08608 0.02230 -0.01045 -0.03794
38 6PX -0.12830 0.08547 0.09359 -0.10572 0.68723
39 6PY 0.23044 0.05300 0.14770 0.00875 0.11794
40 6PZ -0.02189 0.24626 0.14651 0.23623 -0.48195
41 7PX 0.59738 0.35557 -0.61950 -1.24038 0.66020
42 7PY -0.18342 0.52755 0.02678 -0.78467 -1.10928
43 7PZ -0.53018 -0.54623 -0.66432 0.16768 -0.27503
44 8D 0 0.00601 -0.00748 0.01184 0.00336 -0.01233
45 8D+1 -0.01303 -0.00162 -0.00238 0.00246 0.00020
46 8D-1 -0.00648 -0.00119 -0.00212 0.00936 -0.00225
47 8D+2 -0.00494 0.00898 -0.01306 -0.00600 -0.01414
48 8D-2 -0.00232 0.01268 0.00440 -0.01359 0.00006
49 9D 0 0.01145 0.00789 -0.01131 0.01653 0.02225
50 9D+1 0.03457 0.05047 -0.00302 -0.10782 0.06165
51 9D-1 -0.00089 0.03610 0.02926 0.04958 0.01868
52 9D+2 -0.04261 -0.03632 0.06322 0.10824 -0.09742
53 9D-2 -0.00534 0.01851 0.09038 0.12984 -0.02495
54 10F 0 -0.00062 0.00346 -0.00413 -0.01443 0.01266
55 10F+1 0.00766 -0.00368 0.00620 -0.00159 0.00559
56 10F-1 0.00552 -0.00056 0.00332 0.00244 0.01134
57 10F+2 -0.00279 -0.00026 0.00582 0.01155 -0.02482
58 10F-2 0.00016 -0.00303 -0.00279 0.01685 -0.01265
59 10F+3 -0.00294 -0.00117 -0.01041 -0.00968 0.01053
60 10F-3 -0.00121 0.00277 0.00396 -0.01318 0.01989
61 3 H 1S 0.03076 -0.02706 -0.00213 0.00411 0.02943
62 2S 0.82790 -0.61553 0.17941 -1.42862 -2.22065
63 3S -0.14243 -0.13116 0.26423 -0.46729 -0.29524
64 4PX 0.02944 0.02330 -0.04092 0.04571 0.03662
65 4PY -0.01140 0.03444 0.03864 0.06199 0.01543
66 4PZ -0.04489 -0.03166 0.02630 0.01069 0.01554
67 5PX -0.54913 -0.03574 0.42166 0.58895 1.10267
68 5PY 0.10066 -0.43382 -0.54911 -0.65653 0.25107
69 5PZ 0.46665 0.63206 -0.60111 0.66943 0.92448
70 6D 0 -0.01686 -0.00980 0.01960 -0.01001 0.01997
71 6D+1 0.00166 -0.01770 0.01902 -0.07568 -0.13719
72 6D-1 0.00409 0.00804 0.01612 -0.00880 -0.02798
73 6D+2 0.00908 -0.01206 -0.01150 -0.05826 -0.06295
74 6D-2 0.00844 0.00258 0.00573 0.00652 -0.03980
75 4 H 1S 0.03076 0.02706 0.00213 0.00411 -0.02943
76 2S 0.82790 0.61553 -0.17941 -1.42862 2.22065
77 3S -0.14243 0.13116 -0.26423 -0.46729 0.29524
78 4PX -0.02944 0.02330 -0.04092 -0.04571 0.03662
79 4PY 0.01140 0.03444 0.03864 -0.06199 0.01543
80 4PZ -0.04489 0.03166 -0.02630 0.01069 -0.01554
81 5PX 0.54913 -0.03574 0.42166 -0.58895 1.10267
82 5PY -0.10066 -0.43382 -0.54911 0.65653 0.25107
83 5PZ 0.46665 -0.63206 0.60111 0.66943 -0.92448
84 6D 0 -0.01686 0.00980 -0.01960 -0.01001 -0.01997
85 6D+1 -0.00166 -0.01770 0.01902 0.07568 -0.13719
86 6D-1 -0.00409 0.00804 0.01612 0.00880 -0.02798
87 6D+2 0.00908 0.01206 0.01150 -0.05826 0.06295
88 6D-2 0.00844 -0.00258 -0.00573 0.00652 0.03980
26 27 28 29 30
V V V V V
Eigenvalues -- 1.31836 1.52250 1.61750 1.68190 1.76767
1 1 O 1S 0.01920 -0.00401 0.01840 -0.00388 -0.00822
2 2S -0.80779 0.17177 -0.76556 -0.14371 -0.20604
3 3S -0.20336 0.03826 -0.22641 -0.01981 -0.03267
4 4S 2.06999 2.27374 1.06363 -0.07165 -0.46486
5 5PX -0.01822 0.11790 -0.09242 0.04629 -0.07871
6 5PY -0.01226 0.01853 0.01957 0.00566 -0.00087
7 5PZ -0.01509 0.09704 -0.07071 -0.04651 0.00964
8 6PX 0.25909 0.68127 -0.15528 0.08492 -0.25403
9 6PY 0.17086 0.24795 0.04118 0.05641 -0.06918
10 6PZ 0.10107 0.44612 -0.11848 -0.04610 -0.08553
11 7PX 0.50539 0.48993 -0.01577 -0.51460 -0.35742
12 7PY -0.25942 -0.02229 -0.76772 -0.47458 -0.66785
13 7PZ 0.61739 0.50480 0.11872 -0.02143 -0.51306
14 8D 0 -0.00186 0.00032 0.00258 -0.00347 0.00121
15 8D+1 -0.00374 -0.00378 0.00649 -0.00225 0.00107
16 8D-1 0.00171 -0.00036 0.00272 0.00028 0.00229
17 8D+2 0.00113 0.00120 0.01032 0.00107 0.00063
18 8D-2 0.00420 -0.00345 0.00216 0.00367 0.00009
19 9D 0 0.10156 0.07672 0.05021 0.13009 0.00578
20 9D+1 0.07875 -0.02171 0.16819 -0.05796 -0.10515
21 9D-1 0.17759 0.14215 0.04688 -0.60483 0.04494
22 9D+2 0.24015 0.00801 0.15282 -0.02751 -0.05323
23 9D-2 0.03745 -0.03255 0.10773 0.02809 -0.69032
24 10F 0 -0.01333 0.00122 -0.01932 0.00211 0.00690
25 10F+1 0.01224 0.00141 0.01394 -0.00434 -0.00612
26 10F-1 0.00052 0.00055 0.00893 -0.00809 0.00337
27 10F+2 0.02940 -0.00415 0.03168 -0.01675 -0.01433
28 10F-2 0.00951 -0.00330 0.01085 -0.00842 -0.00622
29 10F+3 0.01557 -0.00043 0.02213 -0.00695 -0.01721
30 10F-3 0.00744 0.00173 0.01955 -0.00080 -0.00642
31 2 O 1S 0.01920 -0.00401 -0.01840 -0.00388 0.00822
32 2S -0.80779 0.17177 0.76556 -0.14371 0.20604
33 3S -0.20336 0.03826 0.22641 -0.01981 0.03267
34 4S 2.06999 2.27374 -1.06363 -0.07165 0.46486
35 5PX 0.01822 -0.11790 -0.09242 -0.04629 -0.07871
36 5PY 0.01226 -0.01853 0.01957 -0.00566 -0.00087
37 5PZ -0.01509 0.09704 0.07071 -0.04651 -0.00964
38 6PX -0.25909 -0.68127 -0.15528 -0.08492 -0.25403
39 6PY -0.17086 -0.24795 0.04118 -0.05641 -0.06918
40 6PZ 0.10107 0.44612 0.11848 -0.04610 0.08553
41 7PX -0.50539 -0.48993 -0.01577 0.51460 -0.35742
42 7PY 0.25942 0.02229 -0.76772 0.47458 -0.66785
43 7PZ 0.61739 0.50480 -0.11872 -0.02143 0.51306
44 8D 0 -0.00186 0.00032 -0.00258 -0.00347 -0.00121
45 8D+1 0.00374 0.00378 0.00649 0.00225 0.00107
46 8D-1 -0.00171 0.00036 0.00272 -0.00028 0.00229
47 8D+2 0.00113 0.00120 -0.01032 0.00107 -0.00063
48 8D-2 0.00420 -0.00345 -0.00216 0.00367 -0.00009
49 9D 0 0.10156 0.07672 -0.05021 0.13009 -0.00578
50 9D+1 -0.07875 0.02171 0.16819 0.05796 -0.10515
51 9D-1 -0.17759 -0.14215 0.04688 0.60483 0.04494
52 9D+2 0.24015 0.00801 -0.15282 -0.02751 0.05323
53 9D-2 0.03745 -0.03255 -0.10773 0.02809 0.69032
54 10F 0 -0.01333 0.00122 0.01932 0.00211 -0.00690
55 10F+1 -0.01224 -0.00141 0.01394 0.00434 -0.00612
56 10F-1 -0.00052 -0.00055 0.00893 0.00809 0.00337
57 10F+2 0.02940 -0.00415 -0.03168 -0.01675 0.01433
58 10F-2 0.00951 -0.00330 -0.01085 -0.00842 0.00622
59 10F+3 -0.01557 0.00043 0.02213 0.00695 -0.01721
60 10F-3 -0.00744 -0.00173 0.01955 0.00080 -0.00642
61 3 H 1S -0.00114 -0.13120 0.19371 -0.13327 -0.11329
62 2S -1.30244 -1.88416 -0.22553 0.49912 1.22540
63 3S -0.39615 -0.53839 0.55925 -0.14257 0.07457
64 4PX 0.09089 -0.07768 0.13936 -0.02695 -0.02221
65 4PY -0.00591 -0.02839 0.02949 -0.03605 -0.03970
66 4PZ 0.07382 -0.04139 0.09733 -0.02439 -0.00725
67 5PX 0.33752 1.55888 -0.69687 0.00692 -0.53835
68 5PY 0.47655 0.44838 -0.20850 0.62294 0.47819
69 5PZ -0.02179 0.86393 -0.49705 -0.10901 -0.35020
70 6D 0 0.01442 0.01325 0.02243 -0.00733 -0.02033
71 6D+1 -0.09505 -0.07023 -0.06933 0.01816 0.04580
72 6D-1 -0.02015 -0.01061 -0.01296 -0.03701 0.02740
73 6D+2 -0.06433 -0.04785 -0.02380 -0.01311 0.00368
74 6D-2 -0.03798 -0.02940 -0.02383 0.01982 -0.01260
75 4 H 1S -0.00114 -0.13120 -0.19371 -0.13327 0.11329
76 2S -1.30244 -1.88416 0.22553 0.49912 -1.22540
77 3S -0.39615 -0.53839 -0.55925 -0.14257 -0.07457
78 4PX -0.09089 0.07768 0.13936 0.02695 -0.02221
79 4PY 0.00591 0.02839 0.02949 0.03605 -0.03970
80 4PZ 0.07382 -0.04139 -0.09733 -0.02439 0.00725
81 5PX -0.33752 -1.55888 -0.69687 -0.00692 -0.53835
82 5PY -0.47655 -0.44838 -0.20850 -0.62294 0.47819
83 5PZ -0.02179 0.86393 0.49705 -0.10901 0.35020
84 6D 0 0.01442 0.01325 -0.02243 -0.00733 0.02033
85 6D+1 0.09505 0.07023 -0.06933 -0.01816 0.04580
86 6D-1 0.02015 0.01061 -0.01296 0.03701 0.02740
87 6D+2 -0.06433 -0.04785 0.02380 -0.01311 -0.00368
88 6D-2 -0.03798 -0.02940 0.02383 0.01982 0.01260
31 32 33 34 35
V V V V V
Eigenvalues -- 1.98840 2.06878 2.07958 2.14450 2.19519
1 1 O 1S -0.00289 0.01604 -0.00327 -0.01748 -0.02224
2 2S 0.14848 -0.38211 -0.02451 -0.22710 0.01105
3 3S 0.03686 -0.08805 -0.01779 0.01725 0.08622
4 4S -0.30784 -0.74639 1.13228 -3.82878 -3.42415
5 5PX -0.02716 -0.00144 0.03214 -0.02891 -0.05561
6 5PY -0.03358 0.07655 -0.00830 0.01159 -0.04381
7 5PZ -0.01964 -0.00686 0.00703 -0.01759 -0.04256
8 6PX -0.04668 -0.20660 0.13662 -0.66656 -0.72903
9 6PY -0.13196 0.24463 0.01931 -0.11837 -0.33009
10 6PZ -0.01203 -0.12115 0.11946 -0.47901 -0.45072
11 7PX -0.29348 -0.55988 0.16965 -1.44224 -1.66434
12 7PY 0.13746 -0.33101 -0.16401 0.23799 0.08970
13 7PZ 0.20676 -0.20675 0.54303 -0.95114 -1.08004
14 8D 0 -0.00737 -0.01157 -0.00325 -0.00014 0.00022
15 8D+1 -0.00003 -0.00078 -0.00632 -0.00216 -0.00041
16 8D-1 -0.00033 0.00092 -0.00176 -0.00126 0.00140
17 8D+2 0.01189 -0.01742 0.00310 0.00148 -0.00191
18 8D-2 0.00393 -0.00332 -0.00118 0.00204 -0.00266
19 9D 0 0.73424 -0.07702 0.62538 0.34419 0.19208
20 9D+1 0.23033 0.02342 0.50513 -0.91149 -1.03641
21 9D-1 0.08409 0.05354 0.04720 0.02666 -0.01909
22 9D+2 -0.24398 -0.68943 -0.36422 -0.43308 -0.35029
23 9D-2 -0.06534 0.13498 -0.00104 -0.00645 0.09302
24 10F 0 0.00414 0.00576 0.00007 0.03915 0.02973
25 10F+1 0.01237 -0.00362 0.00991 -0.02304 -0.01884
26 10F-1 -0.00603 -0.02127 0.00938 0.00311 0.00176
27 10F+2 0.00988 -0.01865 0.00525 -0.05808 -0.05256
28 10F-2 0.00043 0.00335 -0.00360 -0.01866 -0.01987
29 10F+3 0.00056 -0.01464 -0.00387 -0.03198 -0.02763
30 10F-3 0.01596 -0.02342 -0.00031 -0.01423 -0.00942
31 2 O 1S -0.00289 0.01604 0.00327 0.01748 -0.02224
32 2S 0.14848 -0.38211 0.02451 0.22710 0.01105
33 3S 0.03686 -0.08805 0.01779 -0.01725 0.08622
34 4S -0.30784 -0.74639 -1.13228 3.82878 -3.42415
35 5PX 0.02716 0.00144 0.03214 -0.02891 0.05561
36 5PY 0.03358 -0.07655 -0.00830 0.01159 0.04381
37 5PZ -0.01964 -0.00686 -0.00703 0.01759 -0.04256
38 6PX 0.04668 0.20660 0.13662 -0.66656 0.72903
39 6PY 0.13196 -0.24463 0.01931 -0.11837 0.33009
40 6PZ -0.01203 -0.12115 -0.11946 0.47901 -0.45072
41 7PX 0.29348 0.55988 0.16965 -1.44224 1.66434
42 7PY -0.13746 0.33101 -0.16401 0.23799 -0.08970
43 7PZ 0.20676 -0.20675 -0.54303 0.95114 -1.08004
44 8D 0 -0.00737 -0.01157 0.00325 0.00014 0.00022
45 8D+1 0.00003 0.00078 -0.00632 -0.00216 0.00041
46 8D-1 0.00033 -0.00092 -0.00176 -0.00126 -0.00140
47 8D+2 0.01189 -0.01742 -0.00310 -0.00148 -0.00191
48 8D-2 0.00393 -0.00332 0.00118 -0.00204 -0.00266
49 9D 0 0.73424 -0.07702 -0.62538 -0.34419 0.19208
50 9D+1 -0.23033 -0.02342 0.50513 -0.91149 1.03641
51 9D-1 -0.08409 -0.05354 0.04720 0.02666 0.01909
52 9D+2 -0.24398 -0.68943 0.36422 0.43308 -0.35029
53 9D-2 -0.06534 0.13498 0.00104 0.00645 0.09302
54 10F 0 0.00414 0.00576 -0.00007 -0.03915 0.02973
55 10F+1 -0.01237 0.00362 0.00991 -0.02304 0.01884
56 10F-1 0.00603 0.02127 0.00938 0.00311 -0.00176
57 10F+2 0.00988 -0.01865 -0.00525 0.05808 -0.05256
58 10F-2 0.00043 0.00335 0.00360 0.01866 -0.01987
59 10F+3 -0.00056 0.01464 -0.00387 -0.03198 0.02763
60 10F-3 -0.01596 0.02342 -0.00031 -0.01423 0.00942
61 3 H 1S 0.14438 -0.19650 -0.03795 -0.36457 -0.22051
62 2S 0.03969 1.28661 -0.78803 4.03200 4.18275
63 3S 0.10484 -0.01154 -0.11220 0.13018 0.12373
64 4PX -0.00961 -0.03403 -0.02552 -0.12294 -0.10239
65 4PY 0.00497 0.01616 0.00133 -0.00818 0.02455
66 4PZ 0.04100 -0.00101 0.05773 -0.07121 -0.07324
67 5PX 0.23998 -0.33509 0.67259 -1.29575 -1.50775
68 5PY -0.07802 -0.18596 0.11243 -0.53553 -0.65645
69 5PZ -0.60176 -0.43118 -0.24129 -1.06926 -0.83380
70 6D 0 0.04655 -0.03729 0.01482 0.01354 0.00131
71 6D+1 0.00196 0.05980 -0.01005 0.13362 0.15023
72 6D-1 -0.02328 0.00528 0.01953 0.02371 0.06600
73 6D+2 0.01865 -0.03080 -0.04616 0.12346 0.12578
74 6D-2 0.00414 0.00635 -0.00956 0.05762 0.06130
75 4 H 1S 0.14438 -0.19650 0.03795 0.36457 -0.22051
76 2S 0.03969 1.28661 0.78803 -4.03200 4.18275
77 3S 0.10484 -0.01154 0.11220 -0.13018 0.12373
78 4PX 0.00961 0.03403 -0.02552 -0.12294 0.10239
79 4PY -0.00497 -0.01616 0.00133 -0.00818 -0.02455
80 4PZ 0.04100 -0.00101 -0.05773 0.07121 -0.07324
81 5PX -0.23998 0.33509 0.67259 -1.29575 1.50775
82 5PY 0.07802 0.18596 0.11243 -0.53553 0.65645
83 5PZ -0.60176 -0.43118 0.24129 1.06926 -0.83380
84 6D 0 0.04655 -0.03729 -0.01482 -0.01354 0.00131
85 6D+1 -0.00196 -0.05980 -0.01005 0.13362 -0.15023
86 6D-1 0.02328 -0.00528 0.01953 0.02371 -0.06600
87 6D+2 0.01865 -0.03080 0.04616 -0.12346 0.12578
88 6D-2 0.00414 0.00635 0.00956 -0.05762 0.06130
36 37 38 39 40
V V V V V
Eigenvalues -- 2.35824 2.41821 2.54071 2.84903 2.95100
1 1 O 1S -0.00014 -0.00172 -0.03717 -0.00379 -0.04026
2 2S 0.07251 -0.22291 -0.66045 -0.00730 -0.08151
3 3S 0.00958 -0.03992 -0.23445 0.05490 0.05248
4 4S 0.75494 -1.34800 3.02720 -0.74072 -0.72050
5 5PX 0.04458 0.03072 0.06428 0.13105 0.12256
6 5PY -0.02321 0.02119 -0.19152 0.17263 -0.03554
7 5PZ -0.03307 -0.05107 0.05202 0.11197 0.07594
8 6PX 0.15815 -0.36326 -0.06817 -0.12126 -0.34423
9 6PY 0.04476 -0.05628 -0.18898 0.06289 -0.21526
10 6PZ 0.16460 -0.20801 -0.06217 -0.09036 -0.20961
11 7PX 0.23192 -0.32317 0.05850 0.31640 -0.29679
12 7PY 0.10668 -0.36223 -1.80630 0.90876 0.23080
13 7PZ -0.20633 -0.34714 0.09244 0.19662 -0.20933
14 8D 0 -0.00099 -0.00175 0.01600 -0.01075 0.01936
15 8D+1 -0.00092 -0.00273 -0.00370 -0.00838 0.00433
16 8D-1 -0.00311 -0.00448 -0.00394 -0.00568 0.00565
17 8D+2 0.00138 -0.00411 0.03088 -0.01383 0.01368
18 8D-2 0.00383 0.00200 -0.00152 -0.00119 -0.00157
19 9D 0 -0.07938 0.00413 -0.64284 0.21440 0.06852
20 9D+1 0.07156 -0.19099 0.20490 0.30541 0.23746
21 9D-1 0.93145 -0.15409 -0.03289 0.07540 0.06576
22 9D+2 0.01252 -0.17203 -0.78661 0.74775 0.15433
23 9D-2 0.15287 -0.97313 0.06925 0.12019 0.12395
24 10F 0 -0.02311 0.01320 0.01497 0.03451 0.05406
25 10F+1 0.00500 -0.00230 -0.01041 -0.01667 -0.02243
26 10F-1 0.00682 -0.00532 0.01474 -0.01081 0.01400
27 10F+2 -0.01174 -0.03067 -0.02561 -0.05121 -0.06976
28 10F-2 0.01411 -0.02058 -0.02640 -0.04316 -0.02473
29 10F+3 0.00845 0.01453 -0.01842 -0.02387 -0.03415
30 10F-3 0.00927 -0.02632 0.01783 -0.01712 -0.04452
31 2 O 1S 0.00014 -0.00172 0.03717 0.00379 -0.04026
32 2S -0.07251 -0.22291 0.66045 0.00730 -0.08151
33 3S -0.00958 -0.03992 0.23445 -0.05490 0.05248
34 4S -0.75494 -1.34800 -3.02720 0.74072 -0.72050
35 5PX 0.04458 -0.03072 0.06428 0.13105 -0.12256
36 5PY -0.02321 -0.02119 -0.19152 0.17263 0.03554
37 5PZ 0.03307 -0.05107 -0.05202 -0.11197 0.07594
38 6PX 0.15815 0.36326 -0.06817 -0.12126 0.34423
39 6PY 0.04476 0.05628 -0.18898 0.06289 0.21526
40 6PZ -0.16460 -0.20801 0.06217 0.09036 -0.20961
41 7PX 0.23192 0.32317 0.05850 0.31640 0.29679
42 7PY 0.10668 0.36223 -1.80630 0.90876 -0.23080
43 7PZ 0.20633 -0.34714 -0.09244 -0.19662 -0.20933
44 8D 0 0.00099 -0.00175 -0.01600 0.01075 0.01936
45 8D+1 -0.00092 0.00273 -0.00370 -0.00838 -0.00433
46 8D-1 -0.00311 0.00448 -0.00394 -0.00568 -0.00565
47 8D+2 -0.00138 -0.00411 -0.03088 0.01383 0.01368
48 8D-2 -0.00383 0.00200 0.00152 0.00119 -0.00157
49 9D 0 0.07938 0.00413 0.64284 -0.21440 0.06852
50 9D+1 0.07156 0.19099 0.20490 0.30541 -0.23746
51 9D-1 0.93145 0.15409 -0.03289 0.07540 -0.06576
52 9D+2 -0.01252 -0.17203 0.78661 -0.74775 0.15433
53 9D-2 -0.15287 -0.97313 -0.06925 -0.12019 0.12395
54 10F 0 0.02311 0.01320 -0.01497 -0.03451 0.05406
55 10F+1 0.00500 0.00230 -0.01041 -0.01667 0.02243
56 10F-1 0.00682 0.00532 0.01474 -0.01081 -0.01400
57 10F+2 0.01174 -0.03067 0.02561 0.05121 -0.06976
58 10F-2 -0.01411 -0.02058 0.02640 0.04316 -0.02473
59 10F+3 0.00845 -0.01453 -0.01842 -0.02387 0.03415
60 10F-3 0.00927 0.02632 0.01783 -0.01712 0.04452
61 3 H 1S 0.04377 -0.17721 -0.43707 -0.82515 -0.97540
62 2S -0.76555 1.73878 0.26413 0.44422 1.85636
63 3S -0.06764 0.07735 0.00945 -0.57675 -0.29090
64 4PX 0.01088 -0.02750 -0.04615 -0.07606 -0.18966
65 4PY 0.07904 -0.10542 -0.00282 -0.04598 -0.05201
66 4PZ -0.00025 -0.01921 -0.05191 -0.08601 -0.04961
67 5PX 0.38981 -0.78729 -0.10550 0.12441 -0.35047
68 5PY -0.17975 0.21144 -0.00956 0.06485 -0.24842
69 5PZ 0.30263 -0.52710 -0.02755 0.13467 -0.26249
70 6D 0 -0.03306 0.02117 0.00643 0.02081 0.03716
71 6D+1 -0.02030 0.03201 -0.01785 -0.01445 -0.02311
72 6D-1 0.06231 0.04735 -0.03159 -0.00581 0.04010
73 6D+2 -0.04380 0.09272 -0.01614 -0.00722 0.08575
74 6D-2 -0.03708 -0.02932 -0.00892 0.03217 -0.07191
75 4 H 1S -0.04377 -0.17721 0.43707 0.82515 -0.97540
76 2S 0.76555 1.73878 -0.26413 -0.44422 1.85636
77 3S 0.06764 0.07735 -0.00945 0.57675 -0.29090
78 4PX 0.01088 0.02750 -0.04615 -0.07606 0.18966
79 4PY 0.07904 0.10542 -0.00282 -0.04598 0.05201
80 4PZ 0.00025 -0.01921 0.05191 0.08601 -0.04961
81 5PX 0.38981 0.78729 -0.10550 0.12441 0.35047
82 5PY -0.17975 -0.21144 -0.00956 0.06485 0.24842
83 5PZ -0.30263 -0.52710 0.02755 -0.13467 -0.26249
84 6D 0 0.03306 0.02117 -0.00643 -0.02081 0.03716
85 6D+1 -0.02030 -0.03201 -0.01785 -0.01445 0.02311
86 6D-1 0.06231 -0.04735 -0.03159 -0.00581 -0.04010
87 6D+2 0.04380 0.09272 0.01614 0.00722 0.08575
88 6D-2 0.03708 -0.02932 0.00892 -0.03217 -0.07191
41 42 43 44 45
V V V V V
Eigenvalues -- 3.45487 3.49547 3.57450 3.58435 3.72484
1 1 O 1S 0.00926 0.00930 -0.01642 -0.01500 0.00078
2 2S -0.06741 -0.03319 0.06367 0.08403 -0.04202
3 3S -0.03681 -0.03683 0.05445 0.07260 -0.02415
4 4S -0.22866 0.68863 -0.10282 -0.51166 0.05202
5 5PX -0.00972 0.00978 0.05491 -0.02207 0.23252
6 5PY -0.03929 0.01636 -0.06164 -0.04404 0.06576
7 5PZ 0.09913 -0.05837 -0.10729 -0.01939 -0.30952
8 6PX -0.01152 0.08508 -0.05781 -0.05223 -0.25986
9 6PY 0.06526 0.04169 0.02902 -0.07525 -0.03804
10 6PZ -0.09575 0.08349 0.09743 0.01719 0.27752
11 7PX -0.18845 0.19917 0.07133 -0.22698 0.13592
12 7PY -0.12730 -0.09526 0.15549 -0.00472 0.06225
13 7PZ -0.05547 0.14293 -0.08524 -0.17192 -0.01512
14 8D 0 -0.02581 0.00821 0.01658 0.01294 0.02950
15 8D+1 -0.01124 0.00083 0.01089 0.01595 0.00353
16 8D-1 0.00252 -0.00323 0.01697 0.01457 0.00791
17 8D+2 -0.01551 -0.01143 -0.00047 0.03611 -0.03173
18 8D-2 0.01927 -0.00248 -0.01387 -0.01798 -0.00709
19 9D 0 -0.10028 0.01334 -0.16104 0.07201 -0.11063
20 9D+1 0.04526 0.00066 0.06279 -0.14304 -0.04035
21 9D-1 0.02628 0.21354 0.15595 0.10493 0.02749
22 9D+2 -0.10122 0.13612 -0.08536 0.05782 0.05507
23 9D-2 -0.15869 -0.01062 -0.07631 -0.15101 0.03320
24 10F 0 0.06797 -0.02753 0.04249 -0.02069 0.02819
25 10F+1 0.00390 0.01922 0.02193 0.02583 0.08518
26 10F-1 -0.04396 -0.04343 -0.00836 -0.05658 0.03271
27 10F+2 0.01340 0.01450 -0.02151 0.01404 -0.00553
28 10F-2 -0.02102 -0.03482 0.02105 -0.04122 0.01274
29 10F+3 0.01260 -0.05407 0.03592 -0.01862 -0.04227
30 10F-3 0.05655 0.02834 0.04802 -0.00806 -0.00697
31 2 O 1S 0.00926 -0.00930 0.01642 -0.01500 0.00078
32 2S -0.06741 0.03319 -0.06367 0.08403 -0.04202
33 3S -0.03681 0.03683 -0.05445 0.07260 -0.02415
34 4S -0.22866 -0.68863 0.10282 -0.51166 0.05202
35 5PX 0.00972 0.00978 0.05491 0.02207 -0.23252
36 5PY 0.03929 0.01636 -0.06164 0.04404 -0.06576
37 5PZ 0.09913 0.05837 0.10729 -0.01939 -0.30952
38 6PX 0.01152 0.08508 -0.05781 0.05223 0.25986
39 6PY -0.06526 0.04169 0.02902 0.07525 0.03804
40 6PZ -0.09575 -0.08349 -0.09743 0.01719 0.27752
41 7PX 0.18845 0.19917 0.07133 0.22698 -0.13592
42 7PY 0.12730 -0.09526 0.15549 0.00472 -0.06225
43 7PZ -0.05547 -0.14293 0.08524 -0.17192 -0.01512
44 8D 0 -0.02581 -0.00821 -0.01658 0.01294 0.02950
45 8D+1 0.01124 0.00083 0.01089 -0.01595 -0.00353
46 8D-1 -0.00252 -0.00323 0.01697 -0.01457 -0.00791
47 8D+2 -0.01551 0.01143 0.00047 0.03611 -0.03173
48 8D-2 0.01927 0.00248 0.01387 -0.01798 -0.00709
49 9D 0 -0.10028 -0.01334 0.16104 0.07201 -0.11063
50 9D+1 -0.04526 0.00066 0.06279 0.14304 0.04035
51 9D-1 -0.02628 0.21354 0.15595 -0.10493 -0.02749
52 9D+2 -0.10122 -0.13612 0.08536 0.05782 0.05507
53 9D-2 -0.15869 0.01062 0.07631 -0.15101 0.03320
54 10F 0 0.06797 0.02753 -0.04249 -0.02069 0.02819
55 10F+1 -0.00390 0.01922 0.02193 -0.02583 -0.08518
56 10F-1 0.04396 -0.04343 -0.00836 0.05658 -0.03271
57 10F+2 0.01340 -0.01450 0.02151 0.01404 -0.00553
58 10F-2 -0.02102 0.03482 -0.02105 -0.04122 0.01274
59 10F+3 -0.01260 -0.05407 0.03592 0.01862 0.04227
60 10F-3 -0.05655 0.02834 0.04802 0.00806 0.00697
61 3 H 1S -0.05371 0.04935 0.03299 -0.14285 0.06193
62 2S 0.36368 -0.58176 -0.09119 0.65777 -0.13097
63 3S -0.00791 -0.00031 -0.04647 -0.01111 0.04435
64 4PX 0.05520 -0.01369 -0.10102 -0.10930 -0.34551
65 4PY 0.06129 0.01730 0.15462 -0.24263 0.10797
66 4PZ -0.06707 0.07211 0.09074 0.02058 0.61686
67 5PX -0.15439 0.20841 0.08853 -0.12895 0.17799
68 5PY 0.00341 0.02047 -0.09795 0.09225 -0.10825
69 5PZ -0.05595 0.11185 0.01062 -0.12595 -0.34511
70 6D 0 0.39791 -0.16267 0.33083 -0.15698 -0.01310
71 6D+1 -0.14208 0.17776 -0.28533 0.21473 -0.00750
72 6D-1 -0.38187 -0.52729 -0.17389 -0.45497 -0.01917
73 6D+2 0.24914 -0.26202 0.35103 -0.37793 0.10171
74 6D-2 0.26726 0.28251 0.33841 0.11354 0.13918
75 4 H 1S -0.05371 -0.04935 -0.03299 -0.14285 0.06193
76 2S 0.36368 0.58176 0.09119 0.65777 -0.13097
77 3S -0.00791 0.00031 0.04647 -0.01111 0.04435
78 4PX -0.05520 -0.01369 -0.10102 0.10930 0.34551
79 4PY -0.06129 0.01730 0.15462 0.24263 -0.10797
80 4PZ -0.06707 -0.07211 -0.09074 0.02058 0.61686
81 5PX 0.15439 0.20841 0.08853 0.12895 -0.17799
82 5PY -0.00341 0.02047 -0.09795 -0.09225 0.10825
83 5PZ -0.05595 -0.11185 -0.01062 -0.12595 -0.34511
84 6D 0 0.39791 0.16267 -0.33083 -0.15698 -0.01310
85 6D+1 0.14208 0.17776 -0.28533 -0.21473 0.00750
86 6D-1 0.38187 -0.52729 -0.17389 0.45497 0.01917
87 6D+2 0.24914 0.26202 -0.35103 -0.37793 0.10171
88 6D-2 0.26726 -0.28251 -0.33841 0.11354 0.13918
46 47 48 49 50
V V V V V
Eigenvalues -- 3.80869 3.85528 3.90126 4.00465 4.02467
1 1 O 1S 0.00209 -0.00598 0.01770 0.02777 0.01974
2 2S 0.00574 -0.02324 0.13185 0.19128 0.12139
3 3S -0.00283 0.00225 0.04454 0.04180 0.02069
4 4S -0.22313 0.37474 -0.07591 0.79253 0.43693
5 5PX 0.25391 0.15680 -0.01192 -0.34542 0.19177
6 5PY 0.08731 -0.66857 -0.15274 -0.06062 -0.01843
7 5PZ -0.34297 -0.10357 -0.08798 0.27139 -0.37436
8 6PX -0.27839 -0.08401 0.11983 0.52715 0.00790
9 6PY -0.13017 0.66960 0.21187 0.24046 0.07654
10 6PZ 0.33239 0.14352 0.14446 -0.06649 0.33764
11 7PX -0.02161 0.44623 -0.02841 0.03481 0.33315
12 7PY -0.08173 -0.34316 0.27256 0.10000 0.01268
13 7PZ -0.26630 0.05652 0.21217 0.37855 -0.31626
14 8D 0 0.01837 -0.00153 0.00743 -0.00220 0.01665
15 8D+1 0.01300 0.00894 0.02275 0.04565 0.03211
16 8D-1 0.00358 0.01307 0.00564 0.00127 -0.00204
17 8D+2 -0.00876 0.01592 0.00435 0.03371 0.01035
18 8D-2 -0.01472 0.01499 0.03822 -0.01001 -0.00141
19 9D 0 -0.15612 -0.08121 0.06639 0.13989 -0.25931
20 9D+1 -0.08707 0.04067 -0.01169 0.05122 -0.13442
21 9D-1 -0.02659 -0.08660 -0.23885 0.06420 -0.06225
22 9D+2 0.03232 0.01709 0.20736 -0.14739 0.14684
23 9D-2 -0.01558 -0.29769 -0.00649 0.05170 0.04317
24 10F 0 0.02450 -0.03155 0.02685 0.01196 -0.02055
25 10F+1 0.08226 -0.00688 0.02233 0.06889 -0.06366
26 10F-1 0.00050 -0.01111 0.03090 0.01973 -0.00664
27 10F+2 0.01916 -0.02651 0.00618 0.03939 0.03119
28 10F-2 -0.01620 0.02700 0.09112 0.06929 0.02055
29 10F+3 0.00892 0.00737 -0.09333 -0.00105 0.05006
30 10F-3 -0.05445 0.02464 0.05929 0.02563 0.02640
31 2 O 1S -0.00209 -0.00598 -0.01770 0.02777 -0.01974
32 2S -0.00574 -0.02324 -0.13185 0.19128 -0.12139
33 3S 0.00283 0.00225 -0.04454 0.04180 -0.02069
34 4S 0.22313 0.37474 0.07591 0.79253 -0.43693
35 5PX 0.25391 -0.15680 -0.01192 0.34542 0.19177
36 5PY 0.08731 0.66857 -0.15274 0.06062 -0.01843
37 5PZ 0.34297 -0.10357 0.08798 0.27139 0.37436
38 6PX -0.27839 0.08401 0.11983 -0.52715 0.00790
39 6PY -0.13017 -0.66960 0.21187 -0.24046 0.07654
40 6PZ -0.33239 0.14352 -0.14446 -0.06649 -0.33764
41 7PX -0.02161 -0.44623 -0.02841 -0.03481 0.33315
42 7PY -0.08173 0.34316 0.27256 -0.10000 0.01268
43 7PZ 0.26630 0.05652 -0.21217 0.37855 0.31626
44 8D 0 -0.01837 -0.00153 -0.00743 -0.00220 -0.01665
45 8D+1 0.01300 -0.00894 0.02275 -0.04565 0.03211
46 8D-1 0.00358 -0.01307 0.00564 -0.00127 -0.00204
47 8D+2 0.00876 0.01592 -0.00435 0.03371 -0.01035
48 8D-2 0.01472 0.01499 -0.03822 -0.01001 0.00141
49 9D 0 0.15612 -0.08121 -0.06639 0.13989 0.25931
50 9D+1 -0.08707 -0.04067 -0.01169 -0.05122 -0.13442
51 9D-1 -0.02659 0.08660 -0.23885 -0.06420 -0.06225
52 9D+2 -0.03232 0.01709 -0.20736 -0.14739 -0.14684
53 9D-2 0.01558 -0.29769 0.00649 0.05170 -0.04317
54 10F 0 -0.02450 -0.03155 -0.02685 0.01196 0.02055
55 10F+1 0.08226 0.00688 0.02233 -0.06889 -0.06366
56 10F-1 0.00050 0.01111 0.03090 -0.01973 -0.00664
57 10F+2 -0.01916 -0.02651 -0.00618 0.03939 -0.03119
58 10F-2 0.01620 0.02700 -0.09112 0.06929 -0.02055
59 10F+3 0.00892 -0.00737 -0.09333 0.00105 0.05006
60 10F-3 -0.05445 -0.02464 0.05929 -0.02563 0.02640
61 3 H 1S -0.06635 0.09977 -0.03235 0.08768 0.02199
62 2S 0.37004 -0.58135 -0.24701 -0.88009 -0.40438
63 3S -0.05523 0.01359 -0.05762 -0.15054 -0.14676
64 4PX -0.28108 -0.09382 -0.44170 -0.47153 0.08796
65 4PY -0.38262 0.37733 0.62281 0.25318 0.02759
66 4PZ 0.52320 -0.12196 0.13832 0.05325 -0.47167
67 5PX 0.02806 0.18477 0.47185 0.89859 0.01202
68 5PY 0.26950 -0.03373 -0.36649 -0.14537 0.04848
69 5PZ -0.33792 0.21626 0.00482 0.13418 0.73576
70 6D 0 -0.10962 -0.07295 -0.08000 0.26143 -0.50622
71 6D+1 -0.03134 0.00180 -0.05719 -0.16575 -0.36441
72 6D-1 0.02575 -0.15502 0.02491 0.19174 -0.03599
73 6D+2 0.04622 0.02469 -0.14664 -0.41933 0.11590
74 6D-2 -0.10168 -0.21560 -0.17991 0.10575 0.06200
75 4 H 1S 0.06635 0.09977 0.03235 0.08768 -0.02199
76 2S -0.37004 -0.58135 0.24701 -0.88009 0.40438
77 3S 0.05523 0.01359 0.05762 -0.15054 0.14676
78 4PX -0.28108 0.09382 -0.44170 0.47153 0.08796
79 4PY -0.38262 -0.37733 0.62281 -0.25318 0.02759
80 4PZ -0.52320 -0.12196 -0.13832 0.05325 0.47167
81 5PX 0.02806 -0.18477 0.47185 -0.89859 0.01202
82 5PY 0.26950 0.03373 -0.36649 0.14537 0.04848
83 5PZ 0.33792 0.21626 -0.00482 0.13418 -0.73576
84 6D 0 0.10962 -0.07295 0.08000 0.26143 0.50622
85 6D+1 -0.03134 -0.00180 -0.05719 0.16575 -0.36441
86 6D-1 0.02575 0.15502 0.02491 -0.19174 -0.03599
87 6D+2 -0.04622 0.02469 0.14664 -0.41933 -0.11590
88 6D-2 0.10168 -0.21560 0.17991 0.10575 -0.06200
51 52 53 54 55
V V V V V
Eigenvalues -- 4.04508 4.11904 4.19623 4.23964 4.37293
1 1 O 1S 0.01799 0.02522 -0.02740 -0.00255 -0.04636
2 2S 0.22223 0.29797 -0.05544 -0.06563 -0.03891
3 3S 0.08638 0.11272 0.00667 -0.04801 0.07489
4 4S 0.84030 1.49106 -1.16666 0.61310 -0.77044
5 5PX -0.06595 -0.47013 0.18580 0.04479 -0.02213
6 5PY 0.24002 0.07859 0.34051 0.12195 -0.20497
7 5PZ -0.50388 -0.13367 0.14289 -0.12839 0.28108
8 6PX 0.33751 0.84799 -0.54421 -0.03041 -0.03314
9 6PY -0.15172 -0.06674 -0.55674 0.12543 0.33016
10 6PZ 0.66780 0.43024 -0.28507 0.21785 -0.58781
11 7PX 0.35689 0.20155 -0.09939 -0.04602 -0.21963
12 7PY 0.36195 -0.03300 0.46029 -0.07047 0.08591
13 7PZ -0.17640 0.18741 -0.27376 0.03446 -0.25094
14 8D 0 -0.01281 -0.01422 -0.00473 -0.01875 0.06723
15 8D+1 0.05179 0.08071 -0.05157 -0.02053 0.00403
16 8D-1 0.03298 0.02430 0.01750 -0.05387 0.00340
17 8D+2 0.02579 0.05428 -0.02759 0.01393 0.00828
18 8D-2 0.00923 0.03179 -0.03557 -0.01061 -0.06746
19 9D 0 -0.14209 0.04004 0.17641 -0.02285 -0.33168
20 9D+1 -0.06873 0.05630 0.07540 -0.03561 -0.20676
21 9D-1 0.10382 0.12117 0.10932 0.29839 0.11021
22 9D+2 0.09476 -0.18567 0.10778 -0.31972 0.02977
23 9D-2 0.11301 0.00316 -0.18470 0.38186 0.32162
24 10F 0 -0.05385 -0.03149 -0.02196 -0.00331 0.06583
25 10F+1 -0.04905 0.02111 -0.02925 0.00873 0.01346
26 10F-1 -0.01537 -0.00474 0.01233 -0.00340 0.00994
27 10F+2 -0.02879 0.03156 -0.10095 0.00105 0.05421
28 10F-2 0.03012 0.00840 0.07890 -0.04449 0.01068
29 10F+3 0.01751 0.02038 -0.01181 0.02098 -0.01712
30 10F-3 0.05501 -0.02339 0.07646 0.01621 -0.07962
31 2 O 1S 0.01799 -0.02522 -0.02740 0.00255 -0.04636
32 2S 0.22223 -0.29797 -0.05544 0.06563 -0.03891
33 3S 0.08638 -0.11272 0.00667 0.04801 0.07489
34 4S 0.84030 -1.49106 -1.16666 -0.61310 -0.77044
35 5PX 0.06595 -0.47013 -0.18580 0.04479 0.02213
36 5PY -0.24002 0.07859 -0.34051 0.12195 0.20497
37 5PZ -0.50388 0.13367 0.14289 0.12839 0.28108
38 6PX -0.33751 0.84799 0.54421 -0.03041 0.03314
39 6PY 0.15172 -0.06674 0.55674 0.12543 -0.33016
40 6PZ 0.66780 -0.43024 -0.28507 -0.21785 -0.58781
41 7PX -0.35689 0.20155 0.09939 -0.04602 0.21963
42 7PY -0.36195 -0.03300 -0.46029 -0.07047 -0.08591
43 7PZ -0.17640 -0.18741 -0.27376 -0.03446 -0.25094
44 8D 0 -0.01281 0.01422 -0.00473 0.01875 0.06723
45 8D+1 -0.05179 0.08071 0.05157 -0.02053 -0.00403
46 8D-1 -0.03298 0.02430 -0.01750 -0.05387 -0.00340
47 8D+2 0.02579 -0.05428 -0.02759 -0.01393 0.00828
48 8D-2 0.00923 -0.03179 -0.03557 0.01061 -0.06746
49 9D 0 -0.14209 -0.04004 0.17641 0.02285 -0.33168
50 9D+1 0.06873 0.05630 -0.07540 -0.03561 0.20676
51 9D-1 -0.10382 0.12117 -0.10932 0.29839 -0.11021
52 9D+2 0.09476 0.18567 0.10778 0.31972 0.02977
53 9D-2 0.11301 -0.00316 -0.18470 -0.38186 0.32162
54 10F 0 -0.05385 0.03149 -0.02196 0.00331 0.06583
55 10F+1 0.04905 0.02111 0.02925 0.00873 -0.01346
56 10F-1 0.01537 -0.00474 -0.01233 -0.00340 -0.00994
57 10F+2 -0.02879 -0.03156 -0.10095 -0.00105 0.05421
58 10F-2 0.03012 -0.00840 0.07890 0.04449 0.01068
59 10F+3 -0.01751 0.02038 0.01181 0.02098 0.01712
60 10F-3 -0.05501 -0.02339 -0.07646 0.01621 0.07962
61 3 H 1S 0.00213 0.09413 -0.28947 0.00776 -0.13782
62 2S -0.81684 -1.28371 1.38553 -0.20825 0.87145
63 3S -0.17497 -0.31812 0.13211 0.05787 0.08128
64 4PX -0.17129 -0.46009 0.26333 -0.00018 0.18549
65 4PY 0.20178 -0.29584 0.64691 0.21149 0.12018
66 4PZ -0.44611 -0.28230 0.05208 0.08298 0.01665
67 5PX 0.56730 1.15741 -0.80532 0.21812 -0.63436
68 5PY -0.21542 0.34337 -0.77600 -0.54815 -0.51930
69 5PZ 0.81683 0.65271 -0.49429 -0.06907 0.08399
70 6D 0 -0.20963 0.18803 -0.01173 0.05576 -0.52054
71 6D+1 -0.38818 -0.28859 0.32862 -0.05782 -0.21765
72 6D-1 -0.03665 -0.07746 -0.02136 0.48381 0.13610
73 6D+2 -0.08977 -0.30048 -0.09769 -0.41331 0.12656
74 6D-2 0.16223 -0.07044 0.12222 0.56637 0.54061
75 4 H 1S 0.00213 -0.09413 -0.28947 -0.00776 -0.13782
76 2S -0.81684 1.28371 1.38553 0.20825 0.87145
77 3S -0.17497 0.31812 0.13211 -0.05787 0.08128
78 4PX 0.17129 -0.46009 -0.26333 -0.00018 -0.18549
79 4PY -0.20178 -0.29584 -0.64691 0.21149 -0.12018
80 4PZ -0.44611 0.28230 0.05208 -0.08298 0.01665
81 5PX -0.56730 1.15741 0.80532 0.21812 0.63436
82 5PY 0.21542 0.34337 0.77600 -0.54815 0.51930
83 5PZ 0.81683 -0.65271 -0.49429 0.06907 0.08399
84 6D 0 -0.20963 -0.18803 -0.01173 -0.05576 -0.52054
85 6D+1 0.38818 -0.28859 -0.32862 -0.05782 0.21765
86 6D-1 0.03665 -0.07746 0.02136 0.48381 -0.13610
87 6D+2 -0.08977 0.30048 -0.09769 0.41331 0.12656
88 6D-2 0.16223 0.07044 0.12222 -0.56637 0.54061
56 57 58 59 60
V V V V V
Eigenvalues -- 4.46565 4.50780 4.73235 4.83001 4.88114
1 1 O 1S -0.02397 -0.06183 -0.04689 0.00565 -0.08381
2 2S -0.15057 -0.19205 -0.32016 0.38923 0.35875
3 3S -0.03137 0.05457 -0.05518 0.14303 0.29301
4 4S 0.63246 -0.39102 0.88856 0.21558 2.17816
5 5PX -0.45347 0.07916 -0.31970 0.59005 0.01767
6 5PY 0.15084 -0.24299 0.14716 0.01711 0.45990
7 5PZ 0.29438 -0.34205 -0.54640 0.09706 -0.00654
8 6PX 0.67685 -0.43066 0.27371 -0.38897 0.87429
9 6PY -0.14639 0.37513 -0.27721 0.12164 -0.48624
10 6PZ -0.55550 0.43361 0.69134 0.21494 0.62977
11 7PX -0.04521 -0.14032 0.11846 0.29139 0.56820
12 7PY -0.09024 0.06772 -0.17725 0.07161 -0.01446
13 7PZ 0.19339 -0.17894 -0.11708 0.03615 0.37735
14 8D 0 0.03378 0.00406 -0.03351 -0.01298 -0.02781
15 8D+1 0.02113 -0.00546 0.00747 -0.04105 -0.06433
16 8D-1 0.00257 -0.01223 -0.00282 -0.00238 -0.00703
17 8D+2 -0.03765 0.07246 -0.01238 -0.02469 -0.11689
18 8D-2 -0.00131 -0.03481 -0.00256 -0.00757 -0.01910
19 9D 0 -0.44266 0.19697 0.01117 0.07690 -0.10699
20 9D+1 -0.08883 0.12289 0.22178 0.07723 0.51693
21 9D-1 0.04574 0.27293 -0.04939 0.04495 0.05549
22 9D+2 0.10369 -0.31506 -0.01201 -0.03360 0.15938
23 9D-2 0.22631 0.33118 0.04179 0.19774 0.06503
24 10F 0 0.02012 -0.00543 0.12780 -0.04784 -0.06914
25 10F+1 0.09528 -0.10446 -0.18201 -0.04874 -0.00800
26 10F-1 -0.01611 -0.09087 -0.02044 0.05261 -0.11045
27 10F+2 -0.06211 -0.06712 -0.04886 0.32118 0.09613
28 10F-2 -0.02568 -0.04021 -0.04625 0.02473 0.19979
29 10F+3 -0.12287 -0.01324 -0.22730 -0.00622 -0.01365
30 10F-3 -0.04463 -0.12423 -0.05368 0.07637 -0.05024
31 2 O 1S 0.02397 -0.06183 0.04689 0.00565 0.08381
32 2S 0.15057 -0.19205 0.32016 0.38923 -0.35875
33 3S 0.03137 0.05457 0.05518 0.14303 -0.29301
34 4S -0.63246 -0.39102 -0.88856 0.21558 -2.17816
35 5PX -0.45347 -0.07916 -0.31970 -0.59005 0.01767
36 5PY 0.15084 0.24299 0.14716 -0.01711 0.45990
37 5PZ -0.29438 -0.34205 0.54640 0.09706 0.00654
38 6PX 0.67685 0.43066 0.27371 0.38897 0.87429
39 6PY -0.14639 -0.37513 -0.27721 -0.12164 -0.48624
40 6PZ 0.55550 0.43361 -0.69134 0.21494 -0.62977
41 7PX -0.04521 0.14032 0.11846 -0.29139 0.56820
42 7PY -0.09024 -0.06772 -0.17725 -0.07161 -0.01446
43 7PZ -0.19339 -0.17894 0.11708 0.03615 -0.37735
44 8D 0 -0.03378 0.00406 0.03351 -0.01298 0.02781
45 8D+1 0.02113 0.00546 0.00747 0.04105 -0.06433
46 8D-1 0.00257 0.01223 -0.00282 0.00238 -0.00703
47 8D+2 0.03765 0.07246 0.01238 -0.02469 0.11689
48 8D-2 0.00131 -0.03481 0.00256 -0.00757 0.01910
49 9D 0 0.44266 0.19697 -0.01117 0.07690 0.10699
50 9D+1 -0.08883 -0.12289 0.22178 -0.07723 0.51693
51 9D-1 0.04574 -0.27293 -0.04939 -0.04495 0.05549
52 9D+2 -0.10369 -0.31506 0.01201 -0.03360 -0.15938
53 9D-2 -0.22631 0.33118 -0.04179 0.19774 -0.06503
54 10F 0 -0.02012 -0.00543 -0.12780 -0.04784 0.06914
55 10F+1 0.09528 0.10446 -0.18201 0.04874 -0.00800
56 10F-1 -0.01611 0.09087 -0.02044 -0.05261 -0.11045
57 10F+2 0.06211 -0.06712 0.04886 0.32118 -0.09613
58 10F-2 0.02568 -0.04021 0.04625 0.02473 -0.19979
59 10F+3 -0.12287 0.01324 -0.22730 0.00622 -0.01365
60 10F-3 -0.04463 0.12423 -0.05368 -0.07637 -0.05024
61 3 H 1S -0.03573 -0.11074 -0.11623 0.06662 -0.08651
62 2S -0.28074 0.53510 -0.34195 -0.57644 -2.17737
63 3S 0.07042 0.06221 0.03607 -0.00178 -0.12025
64 4PX -0.00661 0.15748 0.18949 0.12517 0.43647
65 4PY 0.04578 -0.02653 0.08345 -0.04084 0.18847
66 4PZ 0.18764 -0.00551 0.01361 0.00602 0.24377
67 5PX -0.08257 -0.16619 -0.02925 0.34309 0.86965
68 5PY -0.17141 -0.41175 0.03186 -0.03090 0.22168
69 5PZ 0.21307 -0.36235 -0.01114 0.18759 0.61718
70 6D 0 -0.47992 0.34312 0.11500 0.13576 0.10741
71 6D+1 -0.18153 0.27404 0.32169 -0.43116 -0.57126
72 6D-1 0.07846 0.36965 0.05895 0.05132 -0.21857
73 6D+2 0.28944 -0.19454 0.19060 -0.41236 -0.36022
74 6D-2 0.21602 0.43911 -0.02740 -0.06271 -0.27974
75 4 H 1S 0.03573 -0.11074 0.11623 0.06662 0.08651
76 2S 0.28074 0.53510 0.34195 -0.57644 2.17737
77 3S -0.07042 0.06221 -0.03607 -0.00178 0.12025
78 4PX -0.00661 -0.15748 0.18949 -0.12517 0.43647
79 4PY 0.04578 0.02653 0.08345 0.04084 0.18847
80 4PZ -0.18764 -0.00551 -0.01361 0.00602 -0.24377
81 5PX -0.08257 0.16619 -0.02925 -0.34309 0.86965
82 5PY -0.17141 0.41175 0.03186 0.03090 0.22168
83 5PZ -0.21307 -0.36235 0.01114 0.18759 -0.61718
84 6D 0 0.47992 0.34312 -0.11500 0.13576 -0.10741
85 6D+1 -0.18153 -0.27404 0.32169 0.43116 -0.57126
86 6D-1 0.07846 -0.36965 0.05895 -0.05132 -0.21857
87 6D+2 -0.28944 -0.19454 -0.19060 -0.41236 0.36022
88 6D-2 -0.21602 0.43911 0.02740 -0.06271 0.27974
61 62 63 64 65
V V V V V
Eigenvalues -- 5.18268 5.25602 5.38917 5.45815 5.57027
1 1 O 1S 0.12751 0.06422 0.06497 0.01602 -0.04856
2 2S -0.43376 -0.42159 -0.00157 -0.06656 0.02724
3 3S -0.42450 -0.32914 -0.14790 -0.03792 0.11242
4 4S -3.11376 -1.63782 -0.64340 -1.22341 1.18358
5 5PX 0.25735 0.14594 0.14867 0.22942 -0.25038
6 5PY 0.06657 0.35674 -0.06266 0.10641 -0.07340
7 5PZ 0.11135 0.08917 0.14438 0.18318 -0.15838
8 6PX -1.65859 -1.03731 -0.45824 -0.68273 0.71373
9 6PY -0.40114 -0.76040 0.12352 -0.29063 0.18636
10 6PZ -0.99689 -0.68230 -0.37053 -0.52340 0.45583
11 7PX -0.97151 -0.56948 -0.18574 -0.39031 0.21624
12 7PY -0.05133 -0.03353 -0.02026 0.08965 -0.19300
13 7PZ -0.76208 -0.33739 -0.10066 -0.26428 0.17811
14 8D 0 -0.01198 0.00034 -0.03909 0.05987 0.01298
15 8D+1 0.12211 0.09064 0.07500 0.00720 -0.04878
16 8D-1 0.06146 0.01586 -0.00496 -0.01337 -0.05769
17 8D+2 0.07187 0.05823 -0.05941 0.12781 -0.04588
18 8D-2 0.02420 0.04591 0.01397 0.06165 0.02370
19 9D 0 0.12037 -0.05372 0.02228 -0.05741 0.02437
20 9D+1 -0.73456 -0.46301 -0.19293 -0.30322 0.29418
21 9D-1 -0.16179 -0.13566 0.11561 -0.03624 -0.00455
22 9D+2 -0.44129 -0.51055 -0.12873 -0.23098 0.29119
23 9D-2 -0.26257 -0.18201 0.10479 -0.04950 -0.03070
24 10F 0 0.17398 0.07802 -0.43446 -0.26873 0.25474
25 10F+1 -0.08993 -0.01707 0.07130 0.18308 0.13358
26 10F-1 0.05777 -0.19852 0.31536 -0.50633 0.00547
27 10F+2 0.15696 -0.09473 -0.25448 -0.08922 -0.27477
28 10F-2 -0.02922 0.34471 -0.22032 0.09471 0.04362
29 10F+3 -0.06113 0.12675 -0.00720 -0.01263 0.47785
30 10F-3 0.00508 -0.16629 0.06242 -0.12231 0.12332
31 2 O 1S 0.12751 -0.06422 0.06497 0.01602 0.04856
32 2S -0.43376 0.42159 -0.00157 -0.06656 -0.02724
33 3S -0.42450 0.32914 -0.14790 -0.03792 -0.11242
34 4S -3.11376 1.63782 -0.64340 -1.22341 -1.18358
35 5PX -0.25735 0.14594 -0.14867 -0.22942 -0.25038
36 5PY -0.06657 0.35674 0.06266 -0.10641 -0.07340
37 5PZ 0.11135 -0.08917 0.14438 0.18318 0.15838
38 6PX 1.65859 -1.03731 0.45824 0.68273 0.71373
39 6PY 0.40114 -0.76040 -0.12352 0.29063 0.18636
40 6PZ -0.99689 0.68230 -0.37053 -0.52340 -0.45583
41 7PX 0.97151 -0.56948 0.18574 0.39031 0.21624
42 7PY 0.05133 -0.03353 0.02026 -0.08965 -0.19300
43 7PZ -0.76208 0.33739 -0.10066 -0.26428 -0.17811
44 8D 0 -0.01198 -0.00034 -0.03909 0.05987 -0.01298
45 8D+1 -0.12211 0.09064 -0.07500 -0.00720 -0.04878
46 8D-1 -0.06146 0.01586 0.00496 0.01337 -0.05769
47 8D+2 0.07187 -0.05823 -0.05941 0.12781 0.04588
48 8D-2 0.02420 -0.04591 0.01397 0.06165 -0.02370
49 9D 0 0.12037 0.05372 0.02228 -0.05741 -0.02437
50 9D+1 0.73456 -0.46301 0.19293 0.30322 0.29418
51 9D-1 0.16179 -0.13566 -0.11561 0.03624 -0.00455
52 9D+2 -0.44129 0.51055 -0.12873 -0.23098 -0.29119
53 9D-2 -0.26257 0.18201 0.10479 -0.04950 0.03070
54 10F 0 0.17398 -0.07802 -0.43446 -0.26873 -0.25474
55 10F+1 0.08993 -0.01707 -0.07130 -0.18308 0.13358
56 10F-1 -0.05777 -0.19852 -0.31536 0.50633 0.00547
57 10F+2 0.15696 0.09473 -0.25448 -0.08922 0.27477
58 10F-2 -0.02922 -0.34471 -0.22032 0.09471 -0.04362
59 10F+3 0.06113 0.12675 0.00720 0.01263 0.47785
60 10F-3 -0.00508 -0.16629 -0.06242 0.12231 0.12332
61 3 H 1S 0.01900 0.09010 0.05764 0.07471 -0.15173
62 2S 3.93435 2.28714 0.74851 1.43035 -1.08177
63 3S 0.18731 0.09712 0.03603 0.07481 0.01041
64 4PX -0.54408 -0.38271 -0.13015 -0.20745 0.24161
65 4PY -0.04852 0.02224 -0.09948 -0.03051 0.08194
66 4PZ -0.45152 -0.24594 -0.10276 -0.13640 0.15541
67 5PX -1.64746 -0.97538 -0.28578 -0.57441 0.38374
68 5PY -0.52227 -0.28830 -0.20115 -0.21551 0.17811
69 5PZ -0.98351 -0.70671 -0.16340 -0.31401 0.27292
70 6D 0 -0.08551 -0.02845 0.03313 0.01016 -0.11660
71 6D+1 0.73486 0.49558 0.02087 0.02791 0.00128
72 6D-1 0.14656 0.07193 0.04973 0.09484 -0.11863
73 6D+2 0.41506 0.30777 0.05620 0.19899 -0.19392
74 6D-2 0.25608 0.16442 0.26757 0.03090 -0.14539
75 4 H 1S 0.01900 -0.09010 0.05764 0.07471 0.15173
76 2S 3.93435 -2.28714 0.74851 1.43035 1.08177
77 3S 0.18731 -0.09712 0.03603 0.07481 -0.01041
78 4PX 0.54408 -0.38271 0.13015 0.20745 0.24161
79 4PY 0.04852 0.02224 0.09948 0.03051 0.08194
80 4PZ -0.45152 0.24594 -0.10276 -0.13640 -0.15541
81 5PX 1.64746 -0.97538 0.28578 0.57441 0.38374
82 5PY 0.52227 -0.28830 0.20115 0.21551 0.17811
83 5PZ -0.98351 0.70671 -0.16340 -0.31401 -0.27292
84 6D 0 -0.08551 0.02845 0.03313 0.01016 0.11660
85 6D+1 -0.73486 0.49558 -0.02087 -0.02791 0.00128
86 6D-1 -0.14656 0.07193 -0.04973 -0.09484 -0.11863
87 6D+2 0.41506 -0.30777 0.05620 0.19899 0.19392
88 6D-2 0.25608 -0.16442 0.26757 0.03090 0.14539
66 67 68 69 70
V V V V V
Eigenvalues -- 5.70970 5.97989 6.30523 6.30540 6.58298
1 1 O 1S -0.00443 0.00167 0.06423 0.05146 -0.11646
2 2S -0.01457 0.08307 0.15639 0.20091 -0.46539
3 3S -0.00016 0.03174 -0.08470 -0.03973 0.10946
4 4S 0.02412 0.20622 -0.38301 0.12849 -0.33540
5 5PX -0.00117 -0.02282 0.23013 0.03782 -0.00230
6 5PY -0.07295 -0.11281 -0.00115 -0.07388 0.34362
7 5PZ -0.01403 0.03812 0.06410 0.15332 0.01950
8 6PX -0.01351 0.16861 -0.42345 0.05815 -0.25119
9 6PY 0.17497 0.27055 0.02213 0.18022 -0.76560
10 6PZ 0.01849 0.00958 -0.12390 -0.18100 -0.20436
11 7PX 0.05308 0.06768 -0.06696 0.09630 -0.23726
12 7PY 0.03817 0.04387 -0.01038 0.02111 -0.16159
13 7PZ -0.01666 0.11159 -0.07803 0.07268 -0.14658
14 8D 0 -0.04691 -0.07442 0.06968 0.08990 -0.30310
15 8D+1 0.06338 -0.03850 -0.07927 -0.09018 0.23060
16 8D-1 -0.02322 0.07313 0.02108 0.35918 0.16880
17 8D+2 -0.05615 0.05268 0.02141 0.01973 -0.20610
18 8D-2 -0.00680 -0.03289 0.33807 -0.00418 -0.04992
19 9D 0 -0.00823 0.00757 0.03024 -0.06192 0.04517
20 9D+1 0.01098 0.06152 -0.13596 -0.03197 -0.18124
21 9D-1 0.05357 0.10946 0.01049 -0.03190 -0.30895
22 9D+2 0.04744 0.07973 -0.12793 0.02708 -0.02894
23 9D-2 0.17535 0.10339 -0.03651 0.06934 -0.25631
24 10F 0 0.13485 0.07614 0.29541 0.52921 0.00867
25 10F+1 0.12780 -0.18466 0.12054 -0.19208 0.04135
26 10F-1 -0.25264 0.52623 0.05228 -0.16228 0.21516
27 10F+2 -0.03713 -0.02019 -0.29414 0.24282 0.32088
28 10F-2 -0.32736 0.26367 0.02484 -0.00430 -0.30562
29 10F+3 -0.07696 0.03382 0.46992 -0.03868 0.27819
30 10F-3 0.52443 -0.34239 -0.00993 0.07944 0.03339
31 2 O 1S -0.00443 -0.00167 0.06423 -0.05146 0.11646
32 2S -0.01457 -0.08307 0.15639 -0.20091 0.46539
33 3S -0.00016 -0.03174 -0.08470 0.03973 -0.10946
34 4S 0.02412 -0.20622 -0.38301 -0.12849 0.33540
35 5PX 0.00117 -0.02282 -0.23013 0.03782 -0.00230
36 5PY 0.07295 -0.11281 0.00115 -0.07388 0.34362
37 5PZ -0.01403 -0.03812 0.06410 -0.15332 -0.01950
38 6PX 0.01351 0.16861 0.42345 0.05815 -0.25119
39 6PY -0.17497 0.27055 -0.02213 0.18022 -0.76560
40 6PZ 0.01849 -0.00958 -0.12390 0.18100 0.20436
41 7PX -0.05308 0.06768 0.06696 0.09630 -0.23726
42 7PY -0.03817 0.04387 0.01038 0.02111 -0.16159
43 7PZ -0.01666 -0.11159 -0.07803 -0.07268 0.14658
44 8D 0 -0.04691 0.07442 0.06968 -0.08990 0.30310
45 8D+1 -0.06338 -0.03850 0.07927 -0.09018 0.23060
46 8D-1 0.02322 0.07313 -0.02108 0.35918 0.16880
47 8D+2 -0.05615 -0.05268 0.02141 -0.01973 0.20610
48 8D-2 -0.00680 0.03289 0.33807 0.00418 0.04992
49 9D 0 -0.00823 -0.00757 0.03024 0.06192 -0.04517
50 9D+1 -0.01098 0.06152 0.13596 -0.03197 -0.18124
51 9D-1 -0.05357 0.10946 -0.01049 -0.03190 -0.30895
52 9D+2 0.04744 -0.07973 -0.12793 -0.02708 0.02894
53 9D-2 0.17535 -0.10339 -0.03651 -0.06934 0.25631
54 10F 0 0.13485 -0.07614 0.29541 -0.52921 -0.00867
55 10F+1 -0.12780 -0.18466 -0.12054 -0.19208 0.04135
56 10F-1 0.25264 0.52623 -0.05228 -0.16228 0.21516
57 10F+2 -0.03713 0.02019 -0.29414 -0.24282 -0.32088
58 10F-2 -0.32736 -0.26367 0.02484 0.00430 0.30562
59 10F+3 0.07696 0.03382 -0.46992 -0.03868 0.27819
60 10F-3 -0.52443 -0.34239 0.00993 0.07944 0.03339
61 3 H 1S -0.06693 -0.00140 0.21513 0.16362 -0.13995
62 2S 0.00123 -0.37720 0.24349 -0.37279 1.00305
63 3S 0.00092 0.00362 0.04587 -0.02638 0.04668
64 4PX 0.06127 0.04919 -0.13796 -0.09119 -0.05229
65 4PY -0.01338 -0.03516 -0.07222 -0.09319 0.28289
66 4PZ 0.04154 0.06823 -0.13788 -0.01081 0.00344
67 5PX -0.03178 0.18092 -0.01953 0.20095 -0.54450
68 5PY -0.16303 -0.06139 -0.04439 0.04361 0.04547
69 5PZ 0.01202 0.09537 -0.02143 0.20147 -0.34958
70 6D 0 -0.11076 -0.03237 -0.06187 -0.13414 -0.05122
71 6D+1 -0.00444 -0.07305 0.03879 -0.10569 0.23604
72 6D-1 0.28381 -0.13653 0.01504 0.06982 -0.17946
73 6D+2 -0.06998 -0.13290 -0.19078 -0.12942 0.22541
74 6D-2 0.01672 0.21014 0.06252 0.01178 -0.25484
75 4 H 1S -0.06693 0.00140 0.21513 -0.16362 0.13995
76 2S 0.00123 0.37720 0.24349 0.37279 -1.00305
77 3S 0.00092 -0.00362 0.04587 0.02638 -0.04668
78 4PX -0.06127 0.04919 0.13796 -0.09119 -0.05229
79 4PY 0.01338 -0.03516 0.07222 -0.09319 0.28289
80 4PZ 0.04154 -0.06823 -0.13788 0.01081 -0.00344
81 5PX 0.03178 0.18092 0.01953 0.20095 -0.54450
82 5PY 0.16303 -0.06139 0.04439 0.04361 0.04547
83 5PZ 0.01202 -0.09537 -0.02143 -0.20147 0.34958
84 6D 0 -0.11076 0.03237 -0.06187 0.13414 0.05122
85 6D+1 0.00444 -0.07305 -0.03879 -0.10569 0.23604
86 6D-1 -0.28381 -0.13653 -0.01504 0.06982 -0.17946
87 6D+2 -0.06998 0.13290 -0.19078 0.12942 -0.22541
88 6D-2 0.01672 -0.21014 0.06252 -0.01178 0.25484
71 72 73 74 75
V V V V V
Eigenvalues -- 6.77808 6.82638 6.84854 6.86736 6.89348
1 1 O 1S -0.08454 -0.07529 0.03872 0.27347 0.00558
2 2S -0.18558 -0.16978 0.08094 0.59403 0.00978
3 3S 0.14734 0.15145 -0.07745 -0.49137 -0.00362
4 4S 0.20847 -0.18356 0.23865 -0.47019 -0.37904
5 5PX -0.03272 0.00275 0.01752 0.09531 0.08183
6 5PY -0.11113 -0.11395 -0.02884 0.05710 0.00076
7 5PZ 0.00679 -0.00129 -0.05167 0.11192 -0.06961
8 6PX 0.07318 -0.00909 -0.02949 -0.22817 -0.24496
9 6PY 0.27420 0.31962 0.08423 -0.10887 0.00516
10 6PZ -0.00512 -0.01124 0.15571 -0.26935 0.17573
11 7PX -0.01243 -0.01960 0.14200 -0.11448 -0.08671
12 7PY -0.01677 0.04980 -0.03018 -0.04525 0.07742
13 7PZ 0.06031 -0.06876 0.02786 -0.03503 -0.07789
14 8D 0 -0.33413 -0.10343 0.59803 0.06337 0.48898
15 8D+1 -0.10907 0.04954 0.12398 -0.38486 0.32579
16 8D-1 0.57593 0.01576 0.29907 0.28006 0.10677
17 8D+2 -0.02081 -0.30850 -0.36809 0.21092 -0.33697
18 8D-2 0.04048 0.66160 -0.08244 -0.24568 -0.07175
19 9D 0 0.13397 0.04782 -0.21722 -0.05082 -0.04393
20 9D+1 0.10431 -0.00871 -0.01367 -0.05104 -0.12406
21 9D-1 -0.12329 0.13164 -0.10460 -0.24048 -0.02846
22 9D+2 -0.00252 0.23425 0.12419 -0.22463 0.04272
23 9D-2 0.25500 -0.15621 0.07471 0.00377 0.00873
24 10F 0 -0.07176 -0.04479 0.05630 0.16217 0.11682
25 10F+1 -0.00431 -0.05476 0.17806 -0.19589 0.35843
26 10F-1 0.01422 0.05798 0.01921 -0.06438 0.14971
27 10F+2 -0.03203 0.03581 -0.03701 -0.23693 -0.02445
28 10F-2 0.36703 0.21846 0.10083 -0.30379 0.03799
29 10F+3 -0.03232 -0.04577 -0.14035 -0.16129 -0.14687
30 10F-3 0.23875 0.22554 0.01536 -0.15737 -0.10598
31 2 O 1S -0.08454 0.07529 0.03872 0.27347 -0.00558
32 2S -0.18558 0.16978 0.08094 0.59403 -0.00978
33 3S 0.14734 -0.15145 -0.07745 -0.49137 0.00362
34 4S 0.20847 0.18356 0.23865 -0.47019 0.37904
35 5PX 0.03272 0.00275 -0.01752 -0.09531 0.08183
36 5PY 0.11113 -0.11395 0.02884 -0.05710 0.00076
37 5PZ 0.00679 0.00129 -0.05167 0.11192 0.06961
38 6PX -0.07318 -0.00909 0.02949 0.22817 -0.24496
39 6PY -0.27420 0.31962 -0.08423 0.10887 0.00516
40 6PZ -0.00512 0.01124 0.15571 -0.26935 -0.17573
41 7PX 0.01243 -0.01960 -0.14200 0.11448 -0.08671
42 7PY 0.01677 0.04980 0.03018 0.04525 0.07742
43 7PZ 0.06031 0.06876 0.02786 -0.03503 0.07789
44 8D 0 -0.33413 0.10343 0.59803 0.06337 -0.48898
45 8D+1 0.10907 0.04954 -0.12398 0.38486 0.32579
46 8D-1 -0.57593 0.01576 -0.29907 -0.28006 0.10677
47 8D+2 -0.02081 0.30850 -0.36809 0.21092 0.33697
48 8D-2 0.04048 -0.66160 -0.08244 -0.24568 0.07175
49 9D 0 0.13397 -0.04782 -0.21722 -0.05082 0.04393
50 9D+1 -0.10431 -0.00871 0.01367 0.05104 -0.12406
51 9D-1 0.12329 0.13164 0.10460 0.24048 -0.02846
52 9D+2 -0.00252 -0.23425 0.12419 -0.22463 -0.04272
53 9D-2 0.25500 0.15621 0.07471 0.00377 -0.00873
54 10F 0 -0.07176 0.04479 0.05630 0.16217 -0.11682
55 10F+1 0.00431 -0.05476 -0.17806 0.19589 0.35843
56 10F-1 -0.01422 0.05798 -0.01921 0.06438 0.14971
57 10F+2 -0.03203 -0.03581 -0.03701 -0.23693 0.02445
58 10F-2 0.36703 -0.21846 0.10083 -0.30379 -0.03799
59 10F+3 0.03232 -0.04577 0.14035 0.16129 -0.14687
60 10F-3 -0.23875 0.22554 -0.01536 0.15737 -0.10598
61 3 H 1S -0.14649 -0.13231 0.05515 0.45319 0.01656
62 2S -0.06704 0.12911 -0.34045 -0.00162 0.26924
63 3S -0.03584 0.00661 -0.00815 0.10187 0.02239
64 4PX 0.13234 0.12087 0.06895 -0.38852 0.11744
65 4PY -0.24972 -0.19405 -0.09352 -0.00471 0.01517
66 4PZ 0.13249 0.09947 -0.15140 -0.18412 -0.22232
67 5PX 0.02195 -0.11642 0.10002 0.13796 -0.07908
68 5PY -0.01139 0.01935 0.08765 0.06483 -0.06692
69 5PZ -0.06520 -0.04012 0.16265 0.09303 -0.09398
70 6D 0 -0.05567 -0.05162 0.19547 -0.04016 0.30527
71 6D+1 -0.05755 -0.03856 0.05661 -0.05683 0.16580
72 6D-1 0.20887 0.12267 0.07755 -0.03291 0.06748
73 6D+2 -0.07680 -0.05831 -0.10995 0.08823 -0.19052
74 6D-2 0.25706 0.23890 0.01503 -0.09889 -0.01843
75 4 H 1S -0.14649 0.13231 0.05515 0.45319 -0.01656
76 2S -0.06704 -0.12911 -0.34045 -0.00162 -0.26924
77 3S -0.03584 -0.00661 -0.00815 0.10187 -0.02239
78 4PX -0.13234 0.12087 -0.06895 0.38852 0.11744
79 4PY 0.24972 -0.19405 0.09352 0.00471 0.01517
80 4PZ 0.13249 -0.09947 -0.15140 -0.18412 0.22232
81 5PX -0.02195 -0.11642 -0.10002 -0.13796 -0.07908
82 5PY 0.01139 0.01935 -0.08765 -0.06483 -0.06692
83 5PZ -0.06520 0.04012 0.16265 0.09303 0.09398
84 6D 0 -0.05567 0.05162 0.19547 -0.04016 -0.30527
85 6D+1 0.05755 -0.03856 -0.05661 0.05683 0.16580
86 6D-1 -0.20887 0.12267 -0.07755 0.03291 0.06748
87 6D+2 -0.07680 0.05831 -0.10995 0.08823 0.19052
88 6D-2 0.25706 -0.23890 0.01503 -0.09889 0.01843
76 77 78 79 80
V V V V V
Eigenvalues -- 7.06454 7.06595 7.10218 7.14127 7.20458
1 1 O 1S -0.05951 -0.00620 -0.04712 -0.14986 -0.22400
2 2S -0.08708 -0.04769 -0.21181 -0.28882 -0.56391
3 3S 0.13344 -0.01179 -0.03558 0.28722 0.30086
4 4S 0.16335 0.17248 1.62960 0.56783 1.85420
5 5PX 0.07692 0.05367 -0.04848 -0.13265 -0.24243
6 5PY 0.05798 -0.00051 0.25738 0.09150 -0.10440
7 5PZ -0.12074 -0.14409 -0.06584 0.02502 -0.13395
8 6PX -0.12116 -0.19363 0.13502 0.49694 0.69676
9 6PY -0.15378 0.00165 -0.68376 -0.26073 0.27738
10 6PZ 0.40311 0.37267 0.18192 0.00241 0.35977
11 7PX -0.12450 -0.01904 0.19051 0.12983 0.15064
12 7PY -0.05632 -0.04609 -0.78759 -0.17585 -0.61875
13 7PZ 0.12819 0.21910 0.06821 0.09924 0.21723
14 8D 0 -0.26092 -0.36322 0.40856 0.03109 0.18766
15 8D+1 0.05650 -0.26992 -0.28642 0.16622 0.05787
16 8D-1 0.12071 0.22135 -0.01890 0.37804 0.35053
17 8D+2 0.12882 0.17406 0.29888 -0.07567 0.22394
18 8D-2 -0.16882 0.04209 0.40039 0.01785 -0.16668
19 9D 0 0.55152 0.60991 -0.39687 -0.19435 -0.31047
20 9D+1 0.23046 0.37023 0.34893 0.05787 0.35206
21 9D-1 -0.09106 -0.10725 -0.16099 -0.43157 -0.10640
22 9D+2 -0.22982 -0.32129 -0.28729 0.35963 0.05036
23 9D-2 -0.05664 -0.05735 -0.45777 -0.28435 0.39031
24 10F 0 0.17973 0.11407 -0.04953 -0.14652 -0.36521
25 10F+1 0.69538 0.64441 0.10302 -0.15792 0.00124
26 10F-1 0.14544 0.07510 0.10734 -0.11758 0.00960
27 10F+2 0.09482 0.00641 0.24910 0.31133 0.24703
28 10F-2 -0.14414 0.11181 -0.25065 -0.42092 0.34257
29 10F+3 -0.06880 -0.22022 0.20714 0.46065 0.13510
30 10F-3 -0.26083 -0.02585 -0.19105 -0.16522 0.31916
31 2 O 1S -0.05951 0.00620 0.04712 -0.14986 0.22400
32 2S -0.08708 0.04769 0.21181 -0.28882 0.56391
33 3S 0.13344 0.01179 0.03558 0.28722 -0.30086
34 4S 0.16335 -0.17248 -1.62960 0.56783 -1.85420
35 5PX -0.07692 0.05367 -0.04848 0.13265 -0.24243
36 5PY -0.05798 -0.00051 0.25738 -0.09150 -0.10440
37 5PZ -0.12074 0.14409 0.06584 0.02502 0.13395
38 6PX 0.12116 -0.19363 0.13502 -0.49694 0.69676
39 6PY 0.15378 0.00165 -0.68376 0.26073 0.27738
40 6PZ 0.40311 -0.37267 -0.18192 0.00241 -0.35977
41 7PX 0.12450 -0.01904 0.19051 -0.12983 0.15064
42 7PY 0.05632 -0.04609 -0.78759 0.17585 -0.61875
43 7PZ 0.12819 -0.21910 -0.06821 0.09924 -0.21723
44 8D 0 -0.26092 0.36322 -0.40856 0.03109 -0.18766
45 8D+1 -0.05650 -0.26992 -0.28642 -0.16622 0.05787
46 8D-1 -0.12071 0.22135 -0.01890 -0.37804 0.35053
47 8D+2 0.12882 -0.17406 -0.29888 -0.07567 -0.22394
48 8D-2 -0.16882 -0.04209 -0.40039 0.01785 0.16668
49 9D 0 0.55152 -0.60991 0.39687 -0.19435 0.31047
50 9D+1 -0.23046 0.37023 0.34893 -0.05787 0.35206
51 9D-1 0.09106 -0.10725 -0.16099 0.43157 -0.10640
52 9D+2 -0.22982 0.32129 0.28729 0.35963 -0.05036
53 9D-2 -0.05664 0.05735 0.45777 -0.28435 -0.39031
54 10F 0 0.17973 -0.11407 0.04953 -0.14652 0.36521
55 10F+1 -0.69538 0.64441 0.10302 0.15792 0.00124
56 10F-1 -0.14544 0.07510 0.10734 0.11758 0.00960
57 10F+2 0.09482 -0.00641 -0.24910 0.31133 -0.24703
58 10F-2 -0.14414 -0.11181 0.25065 -0.42092 -0.34257
59 10F+3 0.06880 -0.22022 0.20714 -0.46065 0.13510
60 10F-3 0.26083 -0.02585 -0.19105 0.16522 0.31916
61 3 H 1S 0.00501 -0.05897 -0.08854 -0.13978 -0.63298
62 2S -0.13955 -0.07606 -0.42443 -0.47156 -0.61239
63 3S -0.02669 -0.00105 0.05434 -0.05405 0.12192
64 4PX 0.23510 0.24122 0.08242 0.03455 0.51127
65 4PY 0.14400 -0.00417 0.26820 0.33066 0.02266
66 4PZ -0.28750 -0.29628 0.02023 0.27707 0.43918
67 5PX 0.24551 0.18159 -0.00934 0.01664 -0.03491
68 5PY 0.16068 0.02859 0.32150 0.40614 -0.15351
69 5PZ -0.25807 -0.29474 0.04093 0.15108 0.04071
70 6D 0 0.47690 0.42513 0.08859 -0.15789 -0.12036
71 6D+1 0.20548 0.22085 0.05662 -0.08887 -0.10722
72 6D-1 -0.02612 0.11603 -0.24644 -0.28776 0.13547
73 6D+2 -0.23107 -0.22076 0.15444 0.23507 -0.07073
74 6D-2 -0.29104 -0.04902 -0.28876 -0.42067 0.17111
75 4 H 1S 0.00501 0.05897 0.08854 -0.13978 0.63298
76 2S -0.13955 0.07606 0.42443 -0.47156 0.61239
77 3S -0.02669 0.00105 -0.05434 -0.05405 -0.12192
78 4PX -0.23510 0.24122 0.08242 -0.03455 0.51127
79 4PY -0.14400 -0.00417 0.26820 -0.33066 0.02266
80 4PZ -0.28750 0.29628 -0.02023 0.27707 -0.43918
81 5PX -0.24551 0.18159 -0.00934 -0.01664 -0.03491
82 5PY -0.16068 0.02859 0.32150 -0.40614 -0.15351
83 5PZ -0.25807 0.29474 -0.04093 0.15108 -0.04071
84 6D 0 0.47690 -0.42513 -0.08859 -0.15789 0.12036
85 6D+1 -0.20548 0.22085 0.05662 0.08887 -0.10722
86 6D-1 0.02612 0.11603 -0.24644 0.28776 0.13547
87 6D+2 -0.23107 0.22076 -0.15444 0.23507 0.07073
88 6D-2 -0.29104 0.04902 0.28876 -0.42067 -0.17111
81 82 83 84 85
V V V V V
Eigenvalues -- 7.27027 7.39128 7.54475 7.58766 8.00317
1 1 O 1S -0.03121 -0.18736 -0.08622 0.03164 0.09839
2 2S -0.18674 -0.32022 -0.29125 -0.11712 0.10014
3 3S -0.04708 0.38356 0.11120 -0.17656 -0.27563
4 4S 0.82502 0.78345 0.56642 0.45606 -0.67184
5 5PX -0.22896 0.02857 -0.01976 -0.17314 -0.01155
6 5PY -0.04399 -0.01232 -0.06755 -0.07871 0.00737
7 5PZ -0.15400 0.06220 -0.06843 -0.05845 -0.02856
8 6PX 0.47667 0.15340 0.08205 0.18251 -0.43655
9 6PY 0.14987 0.04180 0.24644 0.20043 -0.33683
10 6PZ 0.35824 0.08255 0.13053 0.03544 -0.23824
11 7PX 0.44856 -0.13820 0.03183 0.27214 -0.03940
12 7PY -0.12805 -0.41714 0.02658 0.16387 0.30240
13 7PZ 0.26693 -0.18885 0.09722 0.12311 -0.10331
14 8D 0 0.23071 -0.05482 0.17421 0.06981 -0.27025
15 8D+1 -0.54720 0.41601 -0.17593 -0.44090 -0.41024
16 8D-1 0.01152 -0.47610 -0.11107 -0.42792 -0.14859
17 8D+2 0.15789 0.40552 0.18422 -0.34720 -0.70755
18 8D-2 0.37635 0.04880 -0.63048 -0.23776 -0.13457
19 9D 0 -0.07663 0.05013 -0.17465 -0.02339 0.23115
20 9D+1 0.75219 -0.14368 0.24290 0.45497 0.17658
21 9D-1 0.01185 0.62611 0.17218 0.54725 0.08416
22 9D+2 0.08520 -0.41932 -0.03711 0.38757 0.42614
23 9D-2 -0.37873 0.07683 0.86091 0.27368 0.06876
24 10F 0 -0.18401 0.26897 -0.11524 0.05839 -0.00512
25 10F+1 0.21574 0.12720 0.08933 0.07130 0.04830
26 10F-1 0.10006 0.06005 0.04875 0.06243 -0.10377
27 10F+2 0.34031 0.27258 0.05919 0.40896 0.04001
28 10F-2 -0.07186 0.13049 0.20163 0.22529 -0.05057
29 10F+3 -0.03973 -0.08400 0.44144 0.02704 0.10653
30 10F-3 0.08218 0.11697 0.26341 0.12184 -0.10971
31 2 O 1S -0.03121 0.18736 -0.08622 -0.03164 0.09839
32 2S -0.18674 0.32022 -0.29125 0.11712 0.10014
33 3S -0.04708 -0.38356 0.11120 0.17656 -0.27563
34 4S 0.82502 -0.78345 0.56642 -0.45606 -0.67184
35 5PX 0.22896 0.02857 0.01976 -0.17314 0.01155
36 5PY 0.04399 -0.01232 0.06755 -0.07871 -0.00737
37 5PZ -0.15400 -0.06220 -0.06843 0.05845 -0.02856
38 6PX -0.47667 0.15340 -0.08205 0.18251 0.43655
39 6PY -0.14987 0.04180 -0.24644 0.20043 0.33683
40 6PZ 0.35824 -0.08255 0.13053 -0.03544 -0.23824
41 7PX -0.44856 -0.13820 -0.03183 0.27214 0.03940
42 7PY 0.12805 -0.41714 -0.02658 0.16387 -0.30240
43 7PZ 0.26693 0.18885 0.09722 -0.12311 -0.10331
44 8D 0 0.23071 0.05482 0.17421 -0.06981 -0.27025
45 8D+1 0.54720 0.41601 0.17593 -0.44090 0.41024
46 8D-1 -0.01152 -0.47610 0.11107 -0.42792 0.14859
47 8D+2 0.15789 -0.40552 0.18422 0.34720 -0.70755
48 8D-2 0.37635 -0.04880 -0.63048 0.23776 -0.13457
49 9D 0 -0.07663 -0.05013 -0.17465 0.02339 0.23115
50 9D+1 -0.75219 -0.14368 -0.24290 0.45497 -0.17658
51 9D-1 -0.01185 0.62611 -0.17218 0.54725 -0.08416
52 9D+2 0.08520 0.41932 -0.03711 -0.38757 0.42614
53 9D-2 -0.37873 -0.07683 0.86091 -0.27368 0.06876
54 10F 0 -0.18401 -0.26897 -0.11524 -0.05839 -0.00512
55 10F+1 -0.21574 0.12720 -0.08933 0.07130 -0.04830
56 10F-1 -0.10006 0.06005 -0.04875 0.06243 0.10377
57 10F+2 0.34031 -0.27258 0.05919 -0.40896 0.04001
58 10F-2 -0.07186 -0.13049 0.20163 -0.22529 -0.05057
59 10F+3 0.03973 -0.08400 -0.44144 0.02704 -0.10653
60 10F-3 -0.08218 0.11697 -0.26341 0.12184 0.10971
61 3 H 1S -0.44656 -0.01414 -0.28839 -0.43472 -0.23685
62 2S -0.75317 -0.10121 -0.30840 -0.32204 0.92761
63 3S -0.01477 0.08857 -0.08117 -0.09561 0.01417
64 4PX 0.30411 0.26374 0.13404 0.10828 -0.19487
65 4PY 0.19225 -0.08380 -0.16679 -0.07454 0.07575
66 4PZ 0.11350 0.04924 0.13834 0.04025 -0.15826
67 5PX 0.13891 0.10153 0.09517 0.02366 -0.43181
68 5PY 0.14472 -0.07845 -0.08457 -0.07729 -0.28130
69 5PZ -0.03412 -0.02569 0.08453 0.02495 -0.26701
70 6D 0 0.13556 0.09171 -0.06199 -0.00108 -0.06353
71 6D+1 0.11567 -0.11770 0.00769 0.21195 0.36196
72 6D-1 -0.01314 0.01412 0.10422 0.07322 0.05407
73 6D+2 0.06012 -0.25051 0.02776 0.09002 0.17165
74 6D-2 -0.06594 0.03394 0.12304 0.16121 0.08590
75 4 H 1S -0.44656 0.01414 -0.28839 0.43472 -0.23685
76 2S -0.75317 0.10121 -0.30840 0.32204 0.92761
77 3S -0.01477 -0.08857 -0.08117 0.09561 0.01417
78 4PX -0.30411 0.26374 -0.13404 0.10828 0.19487
79 4PY -0.19225 -0.08380 0.16679 -0.07454 -0.07575
80 4PZ 0.11350 -0.04924 0.13834 -0.04025 -0.15826
81 5PX -0.13891 0.10153 -0.09517 0.02366 0.43181
82 5PY -0.14472 -0.07845 0.08457 -0.07729 0.28130
83 5PZ -0.03412 0.02569 0.08453 -0.02495 -0.26701
84 6D 0 0.13556 -0.09171 -0.06199 0.00108 -0.06353
85 6D+1 -0.11567 -0.11770 -0.00769 0.21195 -0.36196
86 6D-1 0.01314 0.01412 -0.10422 0.07322 -0.05407
87 6D+2 0.06012 0.25051 0.02776 -0.09002 0.17165
88 6D-2 -0.06594 -0.03394 0.12304 -0.16121 0.08590
86 87 88
V V V
Eigenvalues -- 8.12652 11.11332 11.65180
1 1 O 1S 0.06851 0.94169 1.00577
2 2S 0.54802 3.20362 3.39053
3 3S 0.13533 -1.71746 -1.81249
4 4S -1.25557 1.14487 0.04980
5 5PX -0.16933 -0.23873 -0.20734
6 5PY -0.57318 -0.08637 0.08131
7 5PZ -0.11240 -0.19646 -0.11646
8 6PX 0.75657 1.64324 1.44552
9 6PY 1.40310 0.33750 0.04556
10 6PZ 0.51919 1.17617 0.93265
11 7PX 0.25300 0.63851 0.47331
12 7PY 0.99874 0.24011 0.66693
13 7PZ 0.14716 0.39672 0.27178
14 8D 0 -0.19315 -0.07206 -0.01933
15 8D+1 0.12359 0.21447 0.19905
16 8D-1 0.01261 0.03590 -0.00274
17 8D+2 -0.22035 0.04245 0.14902
18 8D-2 0.07935 -0.00196 0.07014
19 9D 0 0.63890 0.02275 -0.07367
20 9D+1 0.35875 0.67011 0.52574
21 9D-1 -0.00553 0.17292 0.22371
22 9D+2 1.38805 0.60281 0.26513
23 9D-2 -0.06750 0.41209 0.15897
24 10F 0 -0.10598 -0.19303 -0.12022
25 10F+1 0.11279 0.13530 0.08028
26 10F-1 -0.45009 -0.02546 0.12968
27 10F+2 0.31110 0.30150 0.25163
28 10F-2 -0.02294 0.17440 0.11325
29 10F+3 0.20283 0.24014 0.10423
30 10F-3 -0.62064 0.09017 0.24841
31 2 O 1S -0.06851 0.94169 -1.00577
32 2S -0.54802 3.20362 -3.39053
33 3S -0.13533 -1.71746 1.81249
34 4S 1.25557 1.14487 -0.04980
35 5PX -0.16933 0.23873 -0.20734
36 5PY -0.57318 0.08637 0.08131
37 5PZ 0.11240 -0.19646 0.11646
38 6PX 0.75657 -1.64324 1.44552
39 6PY 1.40310 -0.33750 0.04556
40 6PZ -0.51919 1.17617 -0.93265
41 7PX 0.25300 -0.63851 0.47331
42 7PY 0.99874 -0.24011 0.66693
43 7PZ -0.14716 0.39672 -0.27178
44 8D 0 0.19315 -0.07206 0.01933
45 8D+1 0.12359 -0.21447 0.19905
46 8D-1 0.01261 -0.03590 -0.00274
47 8D+2 0.22035 0.04245 -0.14902
48 8D-2 -0.07935 -0.00196 -0.07014
49 9D 0 -0.63890 0.02275 0.07367
50 9D+1 0.35875 -0.67011 0.52574
51 9D-1 -0.00553 -0.17292 0.22371
52 9D+2 -1.38805 0.60281 -0.26513
53 9D-2 0.06750 0.41209 -0.15897
54 10F 0 0.10598 -0.19303 0.12022
55 10F+1 0.11279 -0.13530 0.08028
56 10F-1 -0.45009 0.02546 0.12968
57 10F+2 -0.31110 0.30150 -0.25163
58 10F-2 0.02294 0.17440 -0.11325
59 10F+3 0.20283 -0.24014 0.10423
60 10F-3 -0.62064 -0.09017 0.24841
61 3 H 1S -0.44296 -0.56183 -0.38152
62 2S -0.97602 -3.04362 -2.43137
63 3S -0.08777 0.17733 -0.03722
64 4PX 0.40501 0.86295 0.70514
65 4PY 0.25557 0.18504 0.11291
66 4PZ 0.25860 0.58439 0.46256
67 5PX 0.40655 1.27965 1.14393
68 5PY 0.19084 0.19588 0.24732
69 5PZ 0.29073 0.83235 0.79029
70 6D 0 0.02675 0.01604 0.06855
71 6D+1 -0.14439 -0.59633 -0.58559
72 6D-1 -0.17888 -0.09990 -0.12835
73 6D+2 -0.08184 -0.46002 -0.37589
74 6D-2 -0.24747 -0.18328 -0.16704
75 4 H 1S 0.44296 -0.56183 0.38152
76 2S 0.97602 -3.04362 2.43137
77 3S 0.08777 0.17733 0.03722
78 4PX 0.40501 -0.86295 0.70514
79 4PY 0.25557 -0.18504 0.11291
80 4PZ -0.25860 0.58439 -0.46256
81 5PX 0.40655 -1.27965 1.14393
82 5PY 0.19084 -0.19588 0.24732
83 5PZ -0.29073 0.83235 -0.79029
84 6D 0 -0.02675 0.01604 -0.06855
85 6D+1 -0.14439 0.59633 -0.58559
86 6D-1 -0.17888 0.09990 -0.12835
87 6D+2 0.08184 -0.46002 0.37589
88 6D-2 0.24747 -0.18328 0.16704
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00055
2 2S -0.12229 0.28403
3 3S 0.01030 0.07909 0.02418
4 4S -0.07821 0.20136 0.05750 0.16776
5 5PX 0.00901 -0.02182 -0.00720 -0.05634 0.11086
6 5PY -0.01105 0.02346 0.00835 0.02994 -0.00800
7 5PZ 0.00667 -0.01770 -0.00573 -0.03248 -0.01847
8 6PX 0.00776 -0.02433 -0.00827 -0.06766 0.13711
9 6PY -0.00915 0.02470 0.00946 0.03541 -0.01019
10 6PZ 0.00550 -0.01943 -0.00648 -0.03804 -0.02509
11 7PX 0.00995 -0.02574 -0.00822 -0.04927 0.09163
12 7PY -0.00921 0.02189 0.00765 0.02922 -0.01313
13 7PZ 0.00680 -0.01921 -0.00611 -0.02732 -0.03096
14 8D 0 0.00005 0.00002 0.00005 0.00039 -0.00091
15 8D+1 -0.00024 0.00051 0.00011 -0.00082 0.00185
16 8D-1 -0.00018 0.00043 0.00013 0.00027 0.00037
17 8D+2 -0.00013 0.00053 0.00019 -0.00008 0.00192
18 8D-2 -0.00025 0.00060 0.00018 0.00047 -0.00017
19 9D 0 0.00044 -0.00051 -0.00001 0.00063 -0.00253
20 9D+1 -0.00060 0.00043 0.00003 -0.00223 0.00380
21 9D-1 -0.00041 0.00095 0.00033 0.00116 0.00061
22 9D+2 -0.00021 0.00087 0.00041 0.00030 0.00401
23 9D-2 -0.00103 0.00243 0.00075 0.00296 -0.00282
24 10F 0 0.00010 -0.00012 -0.00002 0.00029 -0.00040
25 10F+1 -0.00008 0.00014 0.00003 0.00009 -0.00062
26 10F-1 -0.00020 0.00035 0.00006 0.00001 -0.00009
27 10F+2 -0.00021 0.00039 0.00010 -0.00004 0.00098
28 10F-2 -0.00015 0.00039 0.00012 0.00029 -0.00006
29 10F+3 -0.00018 0.00039 0.00011 0.00041 -0.00050
30 10F-3 -0.00031 0.00058 0.00012 0.00004 0.00033
31 2 O 1S -0.00133 0.00442 0.00158 0.01265 0.00111
32 2S 0.00442 -0.01188 -0.00494 -0.03230 -0.00167
33 3S 0.00158 -0.00494 -0.00180 -0.00973 -0.00080
34 4S 0.01265 -0.03230 -0.00973 -0.03633 -0.00512
35 5PX -0.00111 0.00167 0.00080 0.00512 -0.00910
36 5PY -0.00627 0.01626 0.00295 0.00310 0.00232
37 5PZ -0.00108 0.00297 0.00098 0.00735 0.00049
38 6PX -0.00173 0.00296 0.00127 0.00719 -0.01106
39 6PY -0.00764 0.02193 0.00398 0.00342 0.00355
40 6PZ -0.00104 0.00288 0.00098 0.00820 0.00072
41 7PX -0.00256 0.00535 0.00203 0.01206 -0.01764
42 7PY 0.00067 -0.00059 -0.00144 -0.00687 0.00398
43 7PZ -0.00129 0.00392 0.00124 0.00909 0.00190
44 8D 0 0.00041 -0.00101 -0.00025 -0.00045 -0.00006
45 8D+1 -0.00005 0.00012 0.00003 0.00010 -0.00023
46 8D-1 0.00000 -0.00006 -0.00003 -0.00024 -0.00024
47 8D+2 0.00078 -0.00193 -0.00049 -0.00116 0.00030
48 8D-2 0.00015 -0.00039 -0.00011 -0.00064 0.00114
49 9D 0 0.00068 -0.00248 -0.00059 -0.00088 -0.00022
50 9D+1 -0.00030 0.00067 0.00020 0.00069 -0.00083
51 9D-1 0.00011 -0.00022 -0.00013 -0.00092 -0.00100
52 9D+2 0.00163 -0.00536 -0.00136 -0.00315 0.00094
53 9D-2 0.00065 -0.00190 -0.00052 -0.00251 0.00394
54 10F 0 -0.00004 0.00010 0.00003 0.00017 0.00009
55 10F+1 -0.00003 0.00008 0.00002 0.00010 -0.00022
56 10F-1 0.00020 -0.00085 -0.00022 -0.00045 0.00005
57 10F+2 0.00000 -0.00001 0.00000 0.00001 0.00029
58 10F-2 0.00007 -0.00023 -0.00006 -0.00014 0.00010
59 10F+3 -0.00013 0.00032 0.00010 0.00055 -0.00087
60 10F-3 0.00021 -0.00091 -0.00023 -0.00042 -0.00003
61 3 H 1S -0.01174 0.02814 0.00735 -0.00419 0.04292
62 2S -0.00380 0.00722 0.00126 -0.03205 0.07030
63 3S 0.00022 -0.00205 -0.00053 -0.00620 0.00933
64 4PX 0.00167 -0.00449 -0.00122 -0.00123 -0.00239
65 4PY 0.00001 -0.00026 -0.00001 0.00082 -0.00133
66 4PZ 0.00111 -0.00300 -0.00082 -0.00060 -0.00416
67 5PX 0.00095 -0.00261 -0.00071 0.00137 -0.00353
68 5PY -0.00052 0.00132 0.00047 0.00247 -0.00239
69 5PZ 0.00072 -0.00221 -0.00060 0.00105 -0.00970
70 6D 0 -0.00005 0.00010 0.00003 0.00009 0.00072
71 6D+1 -0.00035 0.00062 0.00016 -0.00033 0.00187
72 6D-1 0.00002 0.00001 -0.00001 -0.00024 0.00043
73 6D+2 -0.00042 0.00075 0.00021 0.00018 0.00034
74 6D-2 0.00002 0.00001 -0.00002 -0.00033 0.00043
75 4 H 1S 0.00199 -0.00451 -0.00137 -0.00599 0.00622
76 2S -0.00019 0.00058 0.00028 0.00002 0.00994
77 3S -0.00139 0.00314 0.00114 0.00498 -0.00141
78 4PX 0.00021 -0.00044 -0.00014 -0.00060 0.00036
79 4PY -0.00005 0.00014 -0.00001 -0.00021 0.00011
80 4PZ -0.00017 0.00038 0.00013 0.00068 -0.00037
81 5PX -0.00083 0.00189 0.00060 0.00243 -0.00183
82 5PY -0.00071 0.00150 0.00036 0.00137 -0.00215
83 5PZ 0.00026 -0.00059 -0.00017 -0.00016 0.00020
84 6D 0 0.00008 -0.00011 -0.00003 -0.00020 0.00028
85 6D+1 0.00001 0.00000 0.00000 0.00001 0.00006
86 6D-1 0.00005 -0.00011 -0.00002 -0.00005 0.00004
87 6D+2 0.00008 -0.00008 -0.00001 -0.00006 0.00024
88 6D-2 -0.00007 0.00014 0.00002 0.00001 -0.00003
6 7 8 9 10
6 5PY 0.06011
7 5PZ -0.00443 0.12654
8 6PX -0.01007 -0.02405 0.16961
9 6PY 0.08033 -0.00530 -0.01290 0.10752
10 6PZ -0.00532 0.15858 -0.03253 -0.00641 0.19880
11 7PX -0.01332 -0.02961 0.11341 -0.01734 -0.03870
12 7PY 0.04851 -0.01031 -0.01633 0.06472 -0.01262
13 7PZ -0.00826 0.11798 -0.03942 -0.01044 0.14800
14 8D 0 0.00105 0.00106 -0.00113 0.00142 0.00134
15 8D+1 0.00017 0.00198 0.00228 0.00022 0.00246
16 8D-1 0.00047 -0.00043 0.00046 0.00062 -0.00055
17 8D+2 0.00194 0.00041 0.00236 0.00260 0.00049
18 8D-2 0.00058 0.00043 -0.00021 0.00076 0.00054
19 9D 0 0.00369 0.00385 -0.00318 0.00498 0.00485
20 9D+1 -0.00016 0.00451 0.00466 -0.00021 0.00560
21 9D-1 0.00193 -0.00266 0.00076 0.00257 -0.00337
22 9D+2 0.00625 0.00003 0.00493 0.00840 -0.00003
23 9D-2 0.00200 0.00073 -0.00350 0.00262 0.00098
24 10F 0 0.00002 -0.00098 -0.00049 0.00003 -0.00123
25 10F+1 0.00000 0.00117 -0.00078 0.00000 0.00147
26 10F-1 -0.00092 0.00022 -0.00010 -0.00124 0.00028
27 10F+2 0.00006 -0.00051 0.00121 0.00007 -0.00066
28 10F-2 0.00040 0.00028 -0.00008 0.00053 0.00036
29 10F+3 -0.00003 0.00027 -0.00062 -0.00005 0.00036
30 10F-3 -0.00087 -0.00004 0.00042 -0.00118 -0.00005
31 2 O 1S 0.00627 -0.00108 0.00173 0.00764 -0.00104
32 2S -0.01626 0.00297 -0.00296 -0.02193 0.00288
33 3S -0.00295 0.00098 -0.00127 -0.00398 0.00098
34 4S -0.00310 0.00735 -0.00719 -0.00342 0.00820
35 5PX 0.00232 -0.00049 -0.01106 0.00355 -0.00072
36 5PY -0.05463 -0.00050 0.00352 -0.07390 -0.00030
37 5PZ 0.00050 -0.01195 0.00076 0.00056 -0.01412
38 6PX 0.00352 -0.00076 -0.01343 0.00526 -0.00107
39 6PY -0.07390 -0.00056 0.00526 -0.09996 -0.00029
40 6PZ 0.00030 -0.01412 0.00107 0.00029 -0.01664
41 7PX 0.00883 -0.00285 -0.02169 0.01209 -0.00340
42 7PY -0.04517 -0.00187 0.00533 -0.06079 -0.00215
43 7PZ -0.00345 -0.02169 0.00268 -0.00472 -0.02641
44 8D 0 0.00091 -0.00007 -0.00010 0.00125 -0.00010
45 8D+1 -0.00019 0.00038 -0.00027 -0.00024 0.00046
46 8D-1 -0.00044 0.00126 -0.00030 -0.00059 0.00158
47 8D+2 0.00169 -0.00006 0.00033 0.00230 -0.00010
48 8D-2 0.00042 -0.00026 0.00140 0.00057 -0.00035
49 9D 0 0.00343 -0.00001 -0.00031 0.00468 -0.00002
50 9D+1 0.00009 0.00061 -0.00102 0.00013 0.00074
51 9D-1 -0.00186 0.00466 -0.00126 -0.00249 0.00588
52 9D+2 0.00554 0.00012 0.00105 0.00756 0.00009
53 9D-2 0.00125 -0.00124 0.00485 0.00174 -0.00165
54 10F 0 0.00002 -0.00059 0.00012 0.00003 -0.00075
55 10F+1 0.00003 0.00015 -0.00028 0.00003 0.00019
56 10F-1 0.00084 0.00018 0.00005 0.00116 0.00021
57 10F+2 0.00004 -0.00082 0.00036 0.00004 -0.00103
58 10F-2 0.00033 -0.00013 0.00012 0.00044 -0.00017
59 10F+3 0.00016 0.00024 -0.00108 0.00020 0.00032
60 10F-3 0.00081 0.00008 -0.00005 0.00112 0.00009
61 3 H 1S 0.00717 0.02922 0.05303 0.00906 0.03611
62 2S 0.01038 0.04375 0.08653 0.01393 0.05363
63 3S 0.00760 0.00909 0.01138 0.01030 0.01116
64 4PX -0.00080 -0.00396 -0.00296 -0.00098 -0.00495
65 4PY 0.00157 -0.00087 -0.00166 0.00211 -0.00107
66 4PZ -0.00055 0.00105 -0.00518 -0.00067 0.00136
67 5PX -0.00271 -0.00883 -0.00429 -0.00362 -0.01100
68 5PY 0.00266 -0.00072 -0.00296 0.00354 -0.00085
69 5PZ -0.00141 0.00586 -0.01206 -0.00184 0.00749
70 6D 0 0.00010 -0.00139 0.00090 0.00012 -0.00175
71 6D+1 0.00036 0.00013 0.00232 0.00047 0.00013
72 6D-1 -0.00036 0.00001 0.00053 -0.00049 0.00000
73 6D+2 0.00052 0.00116 0.00041 0.00069 0.00145
74 6D-2 -0.00054 0.00032 0.00053 -0.00072 0.00039
75 4 H 1S 0.00487 -0.00531 0.00744 0.00636 -0.00653
76 2S 0.01273 -0.01250 0.01208 0.01669 -0.01535
77 3S 0.00891 -0.00397 -0.00178 0.01185 -0.00485
78 4PX 0.00032 -0.00055 0.00042 0.00042 -0.00067
79 4PY -0.00152 -0.00002 0.00015 -0.00206 -0.00001
80 4PZ -0.00022 -0.00009 -0.00043 -0.00028 -0.00010
81 5PX 0.00300 -0.00070 -0.00229 0.00395 -0.00077
82 5PY -0.00214 0.00107 -0.00264 -0.00293 0.00140
83 5PZ -0.00140 -0.00073 0.00028 -0.00182 -0.00090
84 6D 0 0.00005 0.00000 0.00034 0.00007 -0.00002
85 6D+1 -0.00034 -0.00007 0.00009 -0.00045 -0.00010
86 6D-1 0.00033 0.00010 0.00005 0.00045 0.00012
87 6D+2 0.00045 -0.00031 0.00029 0.00060 -0.00038
88 6D-2 -0.00050 0.00003 -0.00004 -0.00068 0.00005
11 12 13 14 15
11 7PX 0.07958
12 7PY -0.01555 0.04074
13 7PZ -0.03792 -0.01206 0.11320
14 8D 0 -0.00096 0.00079 0.00100 0.00003
15 8D+1 0.00118 -0.00013 0.00154 0.00001 0.00008
16 8D-1 0.00027 0.00037 -0.00038 0.00000 0.00001
17 8D+2 0.00126 0.00131 -0.00005 0.00003 0.00006
18 8D-2 -0.00016 0.00043 0.00038 0.00001 0.00001
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80 4PZ -0.00305 -0.00042 -0.00016 -0.00004 0.00021
81 5PX 0.00782 0.00168 0.00055 0.00006 -0.00020
82 5PY 0.00118 -0.00003 0.00004 0.00010 -0.00005
83 5PZ -0.00506 -0.00075 -0.00015 -0.00005 0.00044
84 6D 0 -0.00007 -0.00004 -0.00003 0.00000 -0.00003
85 6D+1 -0.00161 -0.00027 -0.00008 -0.00002 0.00009
86 6D-1 -0.00023 0.00000 -0.00001 -0.00001 0.00001
87 6D+2 0.00103 0.00022 0.00008 0.00000 -0.00003
88 6D-2 0.00032 0.00000 0.00002 0.00002 -0.00001
81 82 83 84 85
81 5PX 0.00114
82 5PY 0.00008 0.00022
83 5PZ -0.00016 -0.00012 0.00110
84 6D 0 -0.00007 -0.00001 -0.00011 0.00002
85 6D+1 -0.00014 -0.00003 0.00018 -0.00001 0.00004
86 6D-1 -0.00001 -0.00002 0.00003 0.00000 0.00001
87 6D+2 0.00015 -0.00001 -0.00001 -0.00001 -0.00002
88 6D-2 0.00002 0.00004 -0.00001 0.00000 -0.00001
86 87 88
86 6D-1 0.00000
87 6D+2 0.00000 0.00002
88 6D-2 0.00000 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.00055
2 2S -0.12229 0.28403
3 3S 0.01030 0.07909 0.02418
4 4S -0.07821 0.20136 0.05750 0.16776
5 5PX 0.00901 -0.02182 -0.00720 -0.05634 0.11086
6 5PY -0.01105 0.02346 0.00835 0.02994 -0.00800
7 5PZ 0.00667 -0.01770 -0.00573 -0.03248 -0.01847
8 6PX 0.00776 -0.02433 -0.00827 -0.06766 0.13711
9 6PY -0.00915 0.02470 0.00946 0.03541 -0.01019
10 6PZ 0.00550 -0.01943 -0.00648 -0.03804 -0.02509
11 7PX 0.00995 -0.02574 -0.00822 -0.04927 0.09163
12 7PY -0.00921 0.02189 0.00765 0.02922 -0.01313
13 7PZ 0.00680 -0.01921 -0.00611 -0.02732 -0.03096
14 8D 0 0.00005 0.00002 0.00005 0.00039 -0.00091
15 8D+1 -0.00024 0.00051 0.00011 -0.00082 0.00185
16 8D-1 -0.00018 0.00043 0.00013 0.00027 0.00037
17 8D+2 -0.00013 0.00053 0.00019 -0.00008 0.00192
18 8D-2 -0.00025 0.00060 0.00018 0.00047 -0.00017
19 9D 0 0.00044 -0.00051 -0.00001 0.00063 -0.00253
20 9D+1 -0.00060 0.00043 0.00003 -0.00223 0.00380
21 9D-1 -0.00041 0.00095 0.00033 0.00116 0.00061
22 9D+2 -0.00021 0.00087 0.00041 0.00030 0.00401
23 9D-2 -0.00103 0.00243 0.00075 0.00296 -0.00282
24 10F 0 0.00010 -0.00012 -0.00002 0.00029 -0.00040
25 10F+1 -0.00008 0.00014 0.00003 0.00009 -0.00062
26 10F-1 -0.00020 0.00035 0.00006 0.00001 -0.00009
27 10F+2 -0.00021 0.00039 0.00010 -0.00004 0.00098
28 10F-2 -0.00015 0.00039 0.00012 0.00029 -0.00006
29 10F+3 -0.00018 0.00039 0.00011 0.00041 -0.00050
30 10F-3 -0.00031 0.00058 0.00012 0.00004 0.00033
31 2 O 1S -0.00133 0.00442 0.00158 0.01265 0.00111
32 2S 0.00442 -0.01188 -0.00494 -0.03230 -0.00167
33 3S 0.00158 -0.00494 -0.00180 -0.00973 -0.00080
34 4S 0.01265 -0.03230 -0.00973 -0.03633 -0.00512
35 5PX -0.00111 0.00167 0.00080 0.00512 -0.00910
36 5PY -0.00627 0.01626 0.00295 0.00310 0.00232
37 5PZ -0.00108 0.00297 0.00098 0.00735 0.00049
38 6PX -0.00173 0.00296 0.00127 0.00719 -0.01106
39 6PY -0.00764 0.02193 0.00398 0.00342 0.00355
40 6PZ -0.00104 0.00288 0.00098 0.00820 0.00072
41 7PX -0.00256 0.00535 0.00203 0.01206 -0.01764
42 7PY 0.00067 -0.00059 -0.00144 -0.00687 0.00398
43 7PZ -0.00129 0.00392 0.00124 0.00909 0.00190
44 8D 0 0.00041 -0.00101 -0.00025 -0.00045 -0.00006
45 8D+1 -0.00005 0.00012 0.00003 0.00010 -0.00023
46 8D-1 0.00000 -0.00006 -0.00003 -0.00024 -0.00024
47 8D+2 0.00078 -0.00193 -0.00049 -0.00116 0.00030
48 8D-2 0.00015 -0.00039 -0.00011 -0.00064 0.00114
49 9D 0 0.00068 -0.00248 -0.00059 -0.00088 -0.00022
50 9D+1 -0.00030 0.00067 0.00020 0.00069 -0.00083
51 9D-1 0.00011 -0.00022 -0.00013 -0.00092 -0.00100
52 9D+2 0.00163 -0.00536 -0.00136 -0.00315 0.00094
53 9D-2 0.00065 -0.00190 -0.00052 -0.00251 0.00394
54 10F 0 -0.00004 0.00010 0.00003 0.00017 0.00009
55 10F+1 -0.00003 0.00008 0.00002 0.00010 -0.00022
56 10F-1 0.00020 -0.00085 -0.00022 -0.00045 0.00005
57 10F+2 0.00000 -0.00001 0.00000 0.00001 0.00029
58 10F-2 0.00007 -0.00023 -0.00006 -0.00014 0.00010
59 10F+3 -0.00013 0.00032 0.00010 0.00055 -0.00087
60 10F-3 0.00021 -0.00091 -0.00023 -0.00042 -0.00003
61 3 H 1S -0.01174 0.02814 0.00735 -0.00419 0.04292
62 2S -0.00380 0.00722 0.00126 -0.03205 0.07030
63 3S 0.00022 -0.00205 -0.00053 -0.00620 0.00933
64 4PX 0.00167 -0.00449 -0.00122 -0.00123 -0.00239
65 4PY 0.00001 -0.00026 -0.00001 0.00082 -0.00133
66 4PZ 0.00111 -0.00300 -0.00082 -0.00060 -0.00416
67 5PX 0.00095 -0.00261 -0.00071 0.00137 -0.00353
68 5PY -0.00052 0.00132 0.00047 0.00247 -0.00239
69 5PZ 0.00072 -0.00221 -0.00060 0.00105 -0.00970
70 6D 0 -0.00005 0.00010 0.00003 0.00009 0.00072
71 6D+1 -0.00035 0.00062 0.00016 -0.00033 0.00187
72 6D-1 0.00002 0.00001 -0.00001 -0.00024 0.00043
73 6D+2 -0.00042 0.00075 0.00021 0.00018 0.00034
74 6D-2 0.00002 0.00001 -0.00002 -0.00033 0.00043
75 4 H 1S 0.00199 -0.00451 -0.00137 -0.00599 0.00622
76 2S -0.00019 0.00058 0.00028 0.00002 0.00994
77 3S -0.00139 0.00314 0.00114 0.00498 -0.00141
78 4PX 0.00021 -0.00044 -0.00014 -0.00060 0.00036
79 4PY -0.00005 0.00014 -0.00001 -0.00021 0.00011
80 4PZ -0.00017 0.00038 0.00013 0.00068 -0.00037
81 5PX -0.00083 0.00189 0.00060 0.00243 -0.00183
82 5PY -0.00071 0.00150 0.00036 0.00137 -0.00215
83 5PZ 0.00026 -0.00059 -0.00017 -0.00016 0.00020
84 6D 0 0.00008 -0.00011 -0.00003 -0.00020 0.00028
85 6D+1 0.00001 0.00000 0.00000 0.00001 0.00006
86 6D-1 0.00005 -0.00011 -0.00002 -0.00005 0.00004
87 6D+2 0.00008 -0.00008 -0.00001 -0.00006 0.00024
88 6D-2 -0.00007 0.00014 0.00002 0.00001 -0.00003
6 7 8 9 10
6 5PY 0.06011
7 5PZ -0.00443 0.12654
8 6PX -0.01007 -0.02405 0.16961
9 6PY 0.08033 -0.00530 -0.01290 0.10752
10 6PZ -0.00532 0.15858 -0.03253 -0.00641 0.19880
11 7PX -0.01332 -0.02961 0.11341 -0.01734 -0.03870
12 7PY 0.04851 -0.01031 -0.01633 0.06472 -0.01262
13 7PZ -0.00826 0.11798 -0.03942 -0.01044 0.14800
14 8D 0 0.00105 0.00106 -0.00113 0.00142 0.00134
15 8D+1 0.00017 0.00198 0.00228 0.00022 0.00246
16 8D-1 0.00047 -0.00043 0.00046 0.00062 -0.00055
17 8D+2 0.00194 0.00041 0.00236 0.00260 0.00049
18 8D-2 0.00058 0.00043 -0.00021 0.00076 0.00054
19 9D 0 0.00369 0.00385 -0.00318 0.00498 0.00485
20 9D+1 -0.00016 0.00451 0.00466 -0.00021 0.00560
21 9D-1 0.00193 -0.00266 0.00076 0.00257 -0.00337
22 9D+2 0.00625 0.00003 0.00493 0.00840 -0.00003
23 9D-2 0.00200 0.00073 -0.00350 0.00262 0.00098
24 10F 0 0.00002 -0.00098 -0.00049 0.00003 -0.00123
25 10F+1 0.00000 0.00117 -0.00078 0.00000 0.00147
26 10F-1 -0.00092 0.00022 -0.00010 -0.00124 0.00028
27 10F+2 0.00006 -0.00051 0.00121 0.00007 -0.00066
28 10F-2 0.00040 0.00028 -0.00008 0.00053 0.00036
29 10F+3 -0.00003 0.00027 -0.00062 -0.00005 0.00036
30 10F-3 -0.00087 -0.00004 0.00042 -0.00118 -0.00005
31 2 O 1S 0.00627 -0.00108 0.00173 0.00764 -0.00104
32 2S -0.01626 0.00297 -0.00296 -0.02193 0.00288
33 3S -0.00295 0.00098 -0.00127 -0.00398 0.00098
34 4S -0.00310 0.00735 -0.00719 -0.00342 0.00820
35 5PX 0.00232 -0.00049 -0.01106 0.00355 -0.00072
36 5PY -0.05463 -0.00050 0.00352 -0.07390 -0.00030
37 5PZ 0.00050 -0.01195 0.00076 0.00056 -0.01412
38 6PX 0.00352 -0.00076 -0.01343 0.00526 -0.00107
39 6PY -0.07390 -0.00056 0.00526 -0.09996 -0.00029
40 6PZ 0.00030 -0.01412 0.00107 0.00029 -0.01664
41 7PX 0.00883 -0.00285 -0.02169 0.01209 -0.00340
42 7PY -0.04517 -0.00187 0.00533 -0.06079 -0.00215
43 7PZ -0.00345 -0.02169 0.00268 -0.00472 -0.02641
44 8D 0 0.00091 -0.00007 -0.00010 0.00125 -0.00010
45 8D+1 -0.00019 0.00038 -0.00027 -0.00024 0.00046
46 8D-1 -0.00044 0.00126 -0.00030 -0.00059 0.00158
47 8D+2 0.00169 -0.00006 0.00033 0.00230 -0.00010
48 8D-2 0.00042 -0.00026 0.00140 0.00057 -0.00035
49 9D 0 0.00343 -0.00001 -0.00031 0.00468 -0.00002
50 9D+1 0.00009 0.00061 -0.00102 0.00013 0.00074
51 9D-1 -0.00186 0.00466 -0.00126 -0.00249 0.00588
52 9D+2 0.00554 0.00012 0.00105 0.00756 0.00009
53 9D-2 0.00125 -0.00124 0.00485 0.00174 -0.00165
54 10F 0 0.00002 -0.00059 0.00012 0.00003 -0.00075
55 10F+1 0.00003 0.00015 -0.00028 0.00003 0.00019
56 10F-1 0.00084 0.00018 0.00005 0.00116 0.00021
57 10F+2 0.00004 -0.00082 0.00036 0.00004 -0.00103
58 10F-2 0.00033 -0.00013 0.00012 0.00044 -0.00017
59 10F+3 0.00016 0.00024 -0.00108 0.00020 0.00032
60 10F-3 0.00081 0.00008 -0.00005 0.00112 0.00009
61 3 H 1S 0.00717 0.02922 0.05303 0.00906 0.03611
62 2S 0.01038 0.04375 0.08653 0.01393 0.05363
63 3S 0.00760 0.00909 0.01138 0.01030 0.01116
64 4PX -0.00080 -0.00396 -0.00296 -0.00098 -0.00495
65 4PY 0.00157 -0.00087 -0.00166 0.00211 -0.00107
66 4PZ -0.00055 0.00105 -0.00518 -0.00067 0.00136
67 5PX -0.00271 -0.00883 -0.00429 -0.00362 -0.01100
68 5PY 0.00266 -0.00072 -0.00296 0.00354 -0.00085
69 5PZ -0.00141 0.00586 -0.01206 -0.00184 0.00749
70 6D 0 0.00010 -0.00139 0.00090 0.00012 -0.00175
71 6D+1 0.00036 0.00013 0.00232 0.00047 0.00013
72 6D-1 -0.00036 0.00001 0.00053 -0.00049 0.00000
73 6D+2 0.00052 0.00116 0.00041 0.00069 0.00145
74 6D-2 -0.00054 0.00032 0.00053 -0.00072 0.00039
75 4 H 1S 0.00487 -0.00531 0.00744 0.00636 -0.00653
76 2S 0.01273 -0.01250 0.01208 0.01669 -0.01535
77 3S 0.00891 -0.00397 -0.00178 0.01185 -0.00485
78 4PX 0.00032 -0.00055 0.00042 0.00042 -0.00067
79 4PY -0.00152 -0.00002 0.00015 -0.00206 -0.00001
80 4PZ -0.00022 -0.00009 -0.00043 -0.00028 -0.00010
81 5PX 0.00300 -0.00070 -0.00229 0.00395 -0.00077
82 5PY -0.00214 0.00107 -0.00264 -0.00293 0.00140
83 5PZ -0.00140 -0.00073 0.00028 -0.00182 -0.00090
84 6D 0 0.00005 0.00000 0.00034 0.00007 -0.00002
85 6D+1 -0.00034 -0.00007 0.00009 -0.00045 -0.00010
86 6D-1 0.00033 0.00010 0.00005 0.00045 0.00012
87 6D+2 0.00045 -0.00031 0.00029 0.00060 -0.00038
88 6D-2 -0.00050 0.00003 -0.00004 -0.00068 0.00005
11 12 13 14 15
11 7PX 0.07958
12 7PY -0.01555 0.04074
13 7PZ -0.03792 -0.01206 0.11320
14 8D 0 -0.00096 0.00079 0.00100 0.00003
15 8D+1 0.00118 -0.00013 0.00154 0.00001 0.00008
16 8D-1 0.00027 0.00037 -0.00038 0.00000 0.00001
17 8D+2 0.00126 0.00131 -0.00005 0.00003 0.00006
18 8D-2 -0.00016 0.00043 0.00038 0.00001 0.00001
19 9D 0 -0.00286 0.00278 0.00352 0.00012 0.00004
20 9D+1 0.00249 -0.00071 0.00360 0.00001 0.00017
21 9D-1 0.00055 0.00163 -0.00225 0.00001 -0.00002
22 9D+2 0.00255 0.00449 -0.00104 0.00010 0.00012
23 9D-2 -0.00224 0.00166 0.00099 0.00006 -0.00002
24 10F 0 -0.00020 0.00010 -0.00078 -0.00001 -0.00003
25 10F+1 -0.00062 -0.00003 0.00115 0.00001 0.00001
26 10F-1 -0.00002 -0.00070 0.00029 -0.00002 0.00000
27 10F+2 0.00082 0.00000 -0.00053 -0.00001 0.00001
28 10F-2 -0.00013 0.00030 0.00024 0.00001 0.00001
29 10F+3 -0.00036 -0.00002 0.00034 0.00000 0.00000
30 10F-3 0.00034 -0.00067 -0.00002 -0.00002 0.00000
31 2 O 1S 0.00256 -0.00067 -0.00129 0.00041 0.00005
32 2S -0.00535 0.00059 0.00392 -0.00101 -0.00012
33 3S -0.00203 0.00144 0.00124 -0.00025 -0.00003
34 4S -0.01206 0.00687 0.00909 -0.00045 -0.00010
35 5PX -0.01764 0.00398 -0.00190 0.00006 -0.00023
36 5PY 0.00883 -0.04517 0.00345 -0.00091 -0.00019
37 5PZ 0.00285 0.00187 -0.02169 -0.00007 -0.00038
38 6PX -0.02169 0.00533 -0.00268 0.00010 -0.00027
39 6PY 0.01209 -0.06079 0.00472 -0.00125 -0.00024
40 6PZ 0.00340 0.00215 -0.02641 -0.00010 -0.00046
41 7PX -0.02291 0.01028 -0.00429 0.00018 -0.00042
42 7PY 0.01028 -0.03749 0.00096 -0.00075 -0.00021
43 7PZ 0.00429 -0.00096 -0.02967 -0.00022 -0.00055
44 8D 0 -0.00018 0.00075 -0.00022 0.00002 0.00000
45 8D+1 -0.00042 -0.00021 0.00055 0.00000 0.00000
46 8D-1 -0.00031 -0.00044 0.00117 0.00001 0.00002
47 8D+2 0.00029 0.00136 -0.00024 0.00003 0.00001
48 8D-2 0.00087 0.00031 -0.00046 0.00000 0.00002
49 9D 0 -0.00064 0.00280 -0.00057 0.00006 0.00000
50 9D+1 -0.00120 0.00002 0.00101 0.00001 0.00000
51 9D-1 -0.00114 -0.00174 0.00427 0.00001 0.00005
52 9D+2 0.00060 0.00441 -0.00039 0.00009 0.00003
53 9D-2 0.00288 0.00094 -0.00184 -0.00002 0.00006
54 10F 0 0.00008 0.00003 -0.00046 0.00000 -0.00001
55 10F+1 -0.00016 0.00001 0.00027 0.00000 0.00000
56 10F-1 -0.00005 0.00064 0.00011 0.00002 0.00001
57 10F+2 0.00040 0.00007 -0.00073 -0.00001 -0.00001
58 10F-2 0.00006 0.00029 -0.00018 0.00000 0.00000
59 10F+3 -0.00070 0.00015 0.00035 0.00001 -0.00001
60 10F-3 -0.00013 0.00062 0.00001 0.00002 0.00000
61 3 H 1S 0.02884 0.00075 0.01983 0.00007 0.00164
62 2S 0.04884 0.00061 0.02973 0.00010 0.00244
63 3S 0.00510 0.00500 0.00657 0.00014 0.00041
64 4PX -0.00118 -0.00021 -0.00315 -0.00003 -0.00015
65 4PY -0.00112 0.00140 -0.00073 0.00003 -0.00004
66 4PZ -0.00328 -0.00021 0.00161 0.00003 -0.00008
67 5PX -0.00106 -0.00148 -0.00721 -0.00009 -0.00027
68 5PY -0.00193 0.00227 -0.00044 0.00006 -0.00004
69 5PZ -0.00810 -0.00088 0.00684 0.00008 -0.00011
70 6D 0 0.00075 0.00011 -0.00135 -0.00001 -0.00001
71 6D+1 0.00139 0.00015 -0.00019 0.00000 0.00005
72 6D-1 0.00037 -0.00032 -0.00002 -0.00001 0.00001
73 6D+2 0.00005 0.00032 0.00097 0.00002 0.00004
74 6D-2 0.00035 -0.00047 0.00027 -0.00001 0.00001
75 4 H 1S 0.00939 0.00550 -0.00835 -0.00009 0.00000
76 2S 0.01528 0.01116 -0.01698 0.00000 -0.00001
77 3S -0.00064 0.00753 -0.00487 0.00012 -0.00006
78 4PX 0.00058 0.00053 -0.00091 -0.00002 -0.00001
79 4PY 0.00040 -0.00121 0.00003 -0.00003 -0.00001
80 4PZ -0.00059 -0.00027 -0.00011 0.00001 -0.00001
81 5PX -0.00126 0.00283 -0.00140 0.00004 -0.00004
82 5PY -0.00136 -0.00170 0.00138 -0.00001 -0.00003
83 5PZ -0.00034 -0.00112 -0.00111 -0.00002 -0.00003
84 6D 0 0.00025 0.00001 0.00008 0.00000 0.00001
85 6D+1 -0.00007 -0.00030 -0.00004 0.00000 0.00000
86 6D-1 -0.00006 0.00026 0.00005 0.00001 0.00000
87 6D+2 0.00022 0.00042 -0.00045 0.00000 0.00000
88 6D-2 0.00007 -0.00040 0.00005 -0.00001 0.00000
16 17 18 19 20
16 8D-1 0.00002
17 8D+2 0.00002 0.00012
18 8D-2 0.00001 0.00002 0.00002
19 9D 0 0.00001 0.00011 0.00005 0.00040
20 9D+1 0.00000 0.00011 0.00002 0.00007 0.00036
21 9D-1 0.00008 0.00006 0.00002 0.00002 -0.00007
22 9D+2 0.00006 0.00032 0.00007 0.00036 0.00021
23 9D-2 0.00002 0.00003 0.00007 0.00018 -0.00005
24 10F 0 0.00001 -0.00002 0.00000 -0.00002 -0.00006
25 10F+1 0.00000 0.00000 0.00001 0.00004 0.00003
26 10F-1 -0.00001 -0.00003 -0.00001 -0.00006 0.00000
27 10F+2 0.00001 0.00002 0.00000 -0.00003 0.00002
28 10F-2 0.00000 0.00002 0.00001 0.00003 0.00001
29 10F+3 0.00000 -0.00001 0.00001 0.00001 0.00000
30 10F-3 0.00000 -0.00003 -0.00001 -0.00007 0.00001
31 2 O 1S 0.00000 0.00078 0.00015 0.00068 0.00030
32 2S 0.00006 -0.00193 -0.00039 -0.00248 -0.00067
33 3S 0.00003 -0.00049 -0.00011 -0.00059 -0.00020
34 4S 0.00024 -0.00116 -0.00064 -0.00088 -0.00069
35 5PX -0.00024 -0.00030 -0.00114 0.00022 -0.00083
36 5PY -0.00044 -0.00169 -0.00042 -0.00343 0.00009
37 5PZ -0.00126 -0.00006 -0.00026 -0.00001 -0.00061
38 6PX -0.00030 -0.00033 -0.00140 0.00031 -0.00102
39 6PY -0.00059 -0.00230 -0.00057 -0.00468 0.00013
40 6PZ -0.00158 -0.00010 -0.00035 -0.00002 -0.00074
41 7PX -0.00031 -0.00029 -0.00087 0.00064 -0.00120
42 7PY -0.00044 -0.00136 -0.00031 -0.00280 0.00002
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60 10F-3 0.00034 -0.00067 0.00002 0.00002 0.00000
61 3 H 1S -0.00939 -0.00550 -0.00835 -0.00009 0.00000
62 2S -0.01528 -0.01116 -0.01698 0.00000 0.00001
63 3S 0.00064 -0.00753 -0.00487 0.00012 0.00006
64 4PX 0.00058 0.00053 0.00091 0.00002 -0.00001
65 4PY 0.00040 -0.00121 -0.00003 0.00003 -0.00001
66 4PZ 0.00059 0.00027 -0.00011 0.00001 0.00001
67 5PX -0.00126 0.00283 0.00140 -0.00004 -0.00004
68 5PY -0.00136 -0.00170 -0.00138 0.00001 -0.00003
69 5PZ 0.00034 0.00112 -0.00111 -0.00002 0.00003
70 6D 0 -0.00025 -0.00001 0.00008 0.00000 -0.00001
71 6D+1 -0.00007 -0.00030 0.00004 0.00000 0.00000
72 6D-1 -0.00006 0.00026 -0.00005 -0.00001 0.00000
73 6D+2 -0.00022 -0.00042 -0.00045 0.00000 0.00000
74 6D-2 -0.00007 0.00040 0.00005 -0.00001 0.00000
75 4 H 1S -0.02884 -0.00075 0.01983 0.00007 -0.00164
76 2S -0.04884 -0.00061 0.02973 0.00010 -0.00244
77 3S -0.00510 -0.00500 0.00657 0.00014 -0.00041
78 4PX -0.00118 -0.00021 0.00315 0.00003 -0.00015
79 4PY -0.00112 0.00140 0.00073 -0.00003 -0.00004
80 4PZ 0.00328 0.00021 0.00161 0.00003 0.00008
81 5PX -0.00106 -0.00148 0.00721 0.00009 -0.00027
82 5PY -0.00193 0.00227 0.00044 -0.00006 -0.00004
83 5PZ 0.00810 0.00088 0.00684 0.00008 0.00011
84 6D 0 -0.00075 -0.00011 -0.00135 -0.00001 0.00001
85 6D+1 0.00139 0.00015 0.00019 0.00000 0.00005
86 6D-1 0.00037 -0.00032 0.00002 0.00001 0.00001
87 6D+2 -0.00005 -0.00032 0.00097 0.00002 -0.00004
88 6D-2 -0.00035 0.00047 0.00027 -0.00001 -0.00001
46 47 48 49 50
46 8D-1 0.00002
47 8D+2 -0.00002 0.00012
48 8D-2 -0.00001 0.00002 0.00002
49 9D 0 -0.00001 0.00011 0.00005 0.00040
50 9D+1 0.00000 -0.00011 -0.00002 -0.00007 0.00036
51 9D-1 0.00008 -0.00006 -0.00002 -0.00002 -0.00007
52 9D+2 -0.00006 0.00032 0.00007 0.00036 -0.00021
53 9D-2 -0.00002 0.00003 0.00007 0.00018 0.00005
54 10F 0 -0.00001 -0.00002 0.00000 -0.00002 0.00006
55 10F+1 0.00000 0.00000 -0.00001 -0.00004 0.00003
56 10F-1 -0.00001 0.00003 0.00001 0.00006 0.00000
57 10F+2 -0.00001 0.00002 0.00000 -0.00003 -0.00002
58 10F-2 0.00000 0.00002 0.00001 0.00003 -0.00001
59 10F+3 0.00000 0.00001 -0.00001 -0.00001 0.00000
60 10F-3 0.00000 0.00003 0.00001 0.00007 0.00001
61 3 H 1S 0.00021 0.00013 0.00046 -0.00005 -0.00009
62 2S 0.00024 0.00053 0.00079 0.00028 -0.00013
63 3S 0.00001 0.00026 0.00017 0.00046 0.00015
64 4PX -0.00003 0.00001 -0.00002 0.00002 -0.00001
65 4PY -0.00002 0.00005 0.00000 0.00010 0.00000
66 4PZ 0.00001 0.00000 -0.00005 0.00001 0.00003
67 5PX -0.00007 -0.00004 -0.00007 -0.00018 -0.00009
68 5PY -0.00003 0.00010 -0.00001 0.00007 -0.00003
69 5PZ 0.00007 -0.00005 -0.00012 -0.00008 0.00007
70 6D 0 -0.00002 0.00001 0.00001 0.00000 -0.00001
71 6D+1 0.00000 0.00001 0.00002 0.00002 -0.00001
72 6D-1 0.00000 -0.00001 0.00000 -0.00002 0.00000
73 6D+2 0.00001 0.00001 0.00001 0.00001 0.00000
74 6D-2 0.00001 -0.00002 0.00000 -0.00003 0.00000
75 4 H 1S -0.00019 0.00143 0.00026 0.00052 -0.00335
76 2S -0.00032 0.00219 0.00033 0.00085 -0.00501
77 3S -0.00010 0.00051 0.00008 0.00060 -0.00079
78 4PX -0.00001 0.00012 0.00003 0.00011 -0.00031
79 4PY 0.00001 -0.00002 -0.00001 -0.00009 -0.00009
80 4PZ 0.00003 -0.00010 -0.00001 0.00008 0.00016
81 5PX -0.00001 0.00023 0.00004 0.00035 -0.00055
82 5PY 0.00003 -0.00004 -0.00005 -0.00018 -0.00010
83 5PZ 0.00006 -0.00021 0.00001 0.00025 0.00018
84 6D 0 -0.00001 0.00001 0.00000 -0.00005 0.00003
85 6D+1 0.00001 -0.00005 0.00000 0.00001 0.00009
86 6D-1 0.00000 0.00000 0.00000 0.00003 0.00002
87 6D+2 -0.00001 0.00004 0.00001 0.00006 -0.00007
88 6D-2 0.00000 -0.00001 0.00000 -0.00003 -0.00003
51 52 53 54 55
51 9D-1 0.00031
52 9D+2 -0.00021 0.00093
53 9D-2 -0.00009 0.00013 0.00030
54 10F 0 -0.00004 -0.00003 0.00001 0.00001
55 10F+1 -0.00002 0.00001 -0.00003 0.00001 0.00001
56 10F-1 -0.00003 0.00011 0.00003 0.00000 0.00000
57 10F+2 -0.00005 0.00004 -0.00001 0.00000 0.00001
58 10F-2 -0.00001 0.00005 0.00002 0.00000 0.00000
59 10F+3 0.00000 0.00002 -0.00005 0.00000 0.00001
60 10F-3 -0.00002 0.00009 0.00003 0.00000 0.00000
61 3 H 1S 0.00067 0.00062 0.00134 -0.00012 -0.00001
62 2S 0.00074 0.00194 0.00247 -0.00015 0.00000
63 3S -0.00004 0.00093 0.00061 -0.00001 0.00001
64 4PX -0.00012 0.00000 -0.00006 0.00002 0.00000
65 4PY -0.00008 0.00016 0.00000 0.00000 0.00000
66 4PZ 0.00006 -0.00002 -0.00015 -0.00001 0.00001
67 5PX -0.00022 -0.00022 -0.00022 0.00003 0.00001
68 5PY -0.00012 0.00029 -0.00009 0.00000 0.00003
69 5PZ 0.00029 -0.00016 -0.00043 -0.00003 0.00003
70 6D 0 -0.00006 0.00002 0.00003 0.00001 0.00000
71 6D+1 -0.00001 0.00004 0.00008 0.00000 0.00000
72 6D-1 0.00001 -0.00004 0.00001 0.00000 0.00000
73 6D+2 0.00002 0.00005 0.00001 0.00000 0.00000
74 6D-2 0.00003 -0.00005 0.00000 0.00000 0.00000
75 4 H 1S 0.00006 0.00302 -0.00037 -0.00052 -0.00011
76 2S -0.00010 0.00475 -0.00085 -0.00073 -0.00011
77 3S -0.00022 0.00129 -0.00003 -0.00012 -0.00003
78 4PX 0.00003 0.00023 0.00001 -0.00005 -0.00003
79 4PY 0.00006 -0.00010 -0.00007 -0.00001 0.00000
80 4PZ 0.00006 -0.00023 0.00006 0.00002 -0.00002
81 5PX 0.00008 0.00051 -0.00004 -0.00010 -0.00006
82 5PY 0.00014 -0.00020 -0.00023 -0.00002 0.00001
83 5PZ 0.00019 -0.00051 0.00022 0.00001 -0.00009
84 6D 0 -0.00004 0.00003 -0.00001 0.00001 0.00001
85 6D+1 0.00001 -0.00012 0.00004 0.00001 -0.00001
86 6D-1 -0.00001 0.00002 0.00002 0.00000 0.00000
87 6D+2 0.00000 0.00008 0.00002 -0.00001 -0.00001
88 6D-2 0.00002 -0.00004 -0.00003 -0.00001 0.00000
56 57 58 59 60
56 10F-1 0.00002
57 10F+2 0.00000 0.00002
58 10F-2 0.00001 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00001
60 10F-3 0.00002 0.00000 0.00001 0.00000 0.00002
61 3 H 1S 0.00009 -0.00010 0.00002 -0.00026 -0.00001
62 2S 0.00028 -0.00010 0.00008 -0.00045 0.00013
63 3S 0.00015 -0.00004 0.00005 -0.00006 0.00013
64 4PX 0.00000 0.00002 0.00000 0.00001 0.00001
65 4PY 0.00002 0.00001 0.00001 0.00001 0.00002
66 4PZ 0.00000 -0.00001 0.00000 0.00003 0.00001
67 5PX -0.00005 0.00006 -0.00001 0.00003 -0.00004
68 5PY 0.00004 0.00002 0.00001 0.00004 0.00003
69 5PZ -0.00001 -0.00005 -0.00002 0.00008 -0.00001
70 6D 0 0.00000 0.00001 0.00000 -0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 -0.00001
73 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
74 6D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
75 4 H 1S 0.00006 0.00038 0.00018 0.00008 -0.00010
76 2S 0.00016 0.00059 0.00024 0.00019 -0.00006
77 3S 0.00011 0.00008 0.00008 0.00005 0.00009
78 4PX 0.00000 0.00002 0.00002 0.00000 -0.00001
79 4PY -0.00003 0.00001 -0.00001 0.00000 -0.00003
80 4PZ -0.00001 -0.00005 -0.00001 -0.00002 0.00001
81 5PX 0.00002 0.00001 0.00004 0.00002 0.00002
82 5PY -0.00004 0.00000 -0.00002 0.00003 -0.00004
83 5PZ -0.00003 -0.00010 0.00000 -0.00006 0.00001
84 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
85 6D+1 -0.00001 -0.00002 0.00000 -0.00001 0.00000
86 6D-1 0.00001 0.00000 0.00000 0.00000 0.00001
87 6D+2 0.00001 0.00000 0.00001 0.00000 0.00000
88 6D-2 -0.00001 0.00000 0.00000 0.00000 -0.00001
61 62 63 64 65
61 3 H 1S 0.03538
62 2S 0.05086 0.07781
63 3S 0.00831 0.01345 0.00321
64 4PX -0.00321 -0.00432 -0.00072 0.00033
65 4PY -0.00072 -0.00100 0.00001 0.00006 0.00007
66 4PZ -0.00218 -0.00305 -0.00042 0.00016 0.00004
67 5PX -0.00532 -0.00782 -0.00168 0.00055 0.00006
68 5PY -0.00073 -0.00118 0.00003 0.00004 0.00010
69 5PZ -0.00326 -0.00506 -0.00075 0.00015 0.00005
70 6D 0 -0.00007 -0.00007 -0.00004 0.00003 0.00000
71 6D+1 0.00108 0.00161 0.00027 -0.00008 -0.00002
72 6D-1 0.00016 0.00023 0.00000 -0.00001 -0.00001
73 6D+2 0.00073 0.00103 0.00022 -0.00008 0.00000
74 6D-2 0.00023 0.00032 0.00000 -0.00002 -0.00002
75 4 H 1S 0.00165 0.00332 -0.00013 0.00004 0.00015
76 2S 0.00332 0.00495 -0.00043 0.00000 0.00034
77 3S -0.00013 -0.00043 0.00039 0.00003 0.00027
78 4PX -0.00004 0.00000 -0.00003 0.00002 0.00001
79 4PY -0.00015 -0.00034 -0.00027 0.00001 -0.00004
80 4PZ -0.00027 -0.00057 -0.00007 0.00001 -0.00001
81 5PX -0.00045 -0.00101 -0.00006 0.00002 0.00010
82 5PY -0.00076 -0.00157 -0.00057 0.00003 -0.00004
83 5PZ -0.00070 -0.00127 -0.00024 0.00006 -0.00004
84 6D 0 0.00016 0.00031 0.00006 -0.00001 0.00000
85 6D+1 -0.00008 -0.00014 -0.00002 0.00001 -0.00001
86 6D-1 0.00008 0.00015 0.00007 -0.00001 0.00001
87 6D+2 0.00006 0.00012 0.00005 0.00000 0.00001
88 6D-2 -0.00006 -0.00014 -0.00009 0.00000 -0.00001
66 67 68 69 70
66 4PZ 0.00021
67 5PX 0.00020 0.00114
68 5PY 0.00005 0.00008 0.00022
69 5PZ 0.00044 0.00016 0.00012 0.00110
70 6D 0 -0.00003 0.00007 0.00001 -0.00011 0.00002
71 6D+1 -0.00009 -0.00014 -0.00003 -0.00018 0.00001
72 6D-1 -0.00001 -0.00001 -0.00002 -0.00003 0.00000
73 6D+2 -0.00003 -0.00015 0.00001 -0.00001 -0.00001
74 6D-2 -0.00001 -0.00002 -0.00004 -0.00001 0.00000
75 4 H 1S -0.00027 0.00045 0.00076 -0.00070 0.00016
76 2S -0.00057 0.00101 0.00157 -0.00127 0.00031
77 3S -0.00007 0.00006 0.00057 -0.00024 0.00006
78 4PX -0.00001 0.00002 0.00003 -0.00006 0.00001
79 4PY 0.00001 0.00010 -0.00004 0.00004 0.00000
80 4PZ 0.00001 -0.00002 -0.00009 0.00002 -0.00001
81 5PX 0.00002 0.00001 0.00018 0.00003 0.00000
82 5PY 0.00009 0.00018 0.00000 0.00029 -0.00002
83 5PZ 0.00002 -0.00003 -0.00029 -0.00006 -0.00002
84 6D 0 -0.00001 0.00000 0.00002 -0.00002 0.00000
85 6D+1 0.00000 -0.00001 -0.00005 -0.00001 0.00000
86 6D-1 0.00000 -0.00003 0.00000 -0.00001 0.00000
87 6D+2 -0.00001 -0.00001 0.00001 -0.00005 0.00000
88 6D-2 0.00000 0.00003 -0.00001 0.00002 0.00000
71 72 73 74 75
71 6D+1 0.00004
72 6D-1 0.00001 0.00000
73 6D+2 0.00002 0.00000 0.00002
74 6D-2 0.00001 0.00000 0.00000 0.00001
75 4 H 1S 0.00008 -0.00008 0.00006 -0.00006 0.03538
76 2S 0.00014 -0.00015 0.00012 -0.00014 0.05086
77 3S 0.00002 -0.00007 0.00005 -0.00009 0.00831
78 4PX 0.00001 -0.00001 0.00000 0.00000 0.00321
79 4PY -0.00001 0.00001 -0.00001 0.00001 0.00072
80 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00218
81 5PX -0.00001 -0.00003 0.00001 -0.00003 0.00532
82 5PY -0.00005 0.00000 -0.00001 0.00001 0.00073
83 5PZ 0.00001 0.00001 -0.00005 0.00002 -0.00326
84 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00007
85 6D+1 0.00000 0.00000 -0.00001 0.00000 -0.00108
86 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00016
87 6D+2 0.00001 0.00000 0.00000 0.00000 0.00073
88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00023
76 77 78 79 80
76 2S 0.07781
77 3S 0.01345 0.00321
78 4PX 0.00432 0.00072 0.00033
79 4PY 0.00100 -0.00001 0.00006 0.00007
80 4PZ -0.00305 -0.00042 -0.00016 -0.00004 0.00021
81 5PX 0.00782 0.00168 0.00055 0.00006 -0.00020
82 5PY 0.00118 -0.00003 0.00004 0.00010 -0.00005
83 5PZ -0.00506 -0.00075 -0.00015 -0.00005 0.00044
84 6D 0 -0.00007 -0.00004 -0.00003 0.00000 -0.00003
85 6D+1 -0.00161 -0.00027 -0.00008 -0.00002 0.00009
86 6D-1 -0.00023 0.00000 -0.00001 -0.00001 0.00001
87 6D+2 0.00103 0.00022 0.00008 0.00000 -0.00003
88 6D-2 0.00032 0.00000 0.00002 0.00002 -0.00001
81 82 83 84 85
81 5PX 0.00114
82 5PY 0.00008 0.00022
83 5PZ -0.00016 -0.00012 0.00110
84 6D 0 -0.00007 -0.00001 -0.00011 0.00002
85 6D+1 -0.00014 -0.00003 0.00018 -0.00001 0.00004
86 6D-1 -0.00001 -0.00002 0.00003 0.00000 0.00001
87 6D+2 0.00015 -0.00001 -0.00001 -0.00001 -0.00002
88 6D-2 0.00002 0.00004 -0.00001 0.00000 -0.00001
86 87 88
86 6D-1 0.00000
87 6D+2 0.00000 0.00002
88 6D-2 0.00000 0.00000 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.00110
2 2S -0.02509 0.56806
3 3S 0.01092 0.11934 0.04835
4 4S -0.02312 0.33403 0.06018 0.33552
5 5PX 0.00000 0.00000 0.00000 0.00000 0.22173
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 0.16458
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 0.03742
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 O 1S 0.00000 0.00002 0.00000 0.00066 0.00000
32 2S 0.00002 -0.00205 -0.00023 -0.01456 0.00000
33 3S 0.00000 -0.00023 -0.00001 -0.00213 0.00000
34 4S 0.00066 -0.01456 -0.00213 -0.02984 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00084 0.00001 0.00037 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 -0.00021
39 6PY -0.00015 0.00763 0.00051 0.00168 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 -0.00166
42 7PY 0.00010 -0.00054 -0.00077 -0.00787 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00003 0.00000 0.00001 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 0.00011 0.00000 0.00006 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00002 0.00063 0.00009 0.00016 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 -0.00009 0.00236 0.00035 0.00101 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00034
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 0.00008 0.00001 0.00001 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 0.00002
60 10F-3 0.00000 0.00011 0.00001 0.00002 0.00000
61 3 H 1S -0.00027 0.01215 0.00121 -0.00261 0.00688
62 2S -0.00049 0.00638 0.00063 -0.03974 0.01429
63 3S 0.00002 -0.00172 -0.00024 -0.00857 0.00058
64 4PX -0.00008 0.00210 0.00035 0.00038 0.00061
65 4PY 0.00000 0.00003 0.00000 -0.00006 0.00010
66 4PZ -0.00004 0.00094 0.00016 0.00012 0.00095
67 5PX -0.00020 0.00256 0.00051 -0.00113 0.00042
68 5PY 0.00002 -0.00029 -0.00007 -0.00045 0.00019
69 5PZ -0.00010 0.00145 0.00029 -0.00058 0.00232
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00009
71 6D+1 -0.00006 0.00028 0.00008 -0.00005 0.00079
72 6D-1 0.00000 0.00000 0.00000 -0.00001 0.00006
73 6D+2 -0.00005 0.00024 0.00008 0.00002 0.00005
74 6D-2 0.00000 0.00000 0.00000 -0.00002 0.00006
75 4 H 1S 0.00000 -0.00003 0.00000 -0.00058 0.00000
76 2S 0.00000 0.00007 0.00001 0.00001 -0.00014
77 3S -0.00006 0.00116 0.00021 0.00354 0.00004
78 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
79 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000
80 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
81 5PX -0.00001 0.00019 0.00002 0.00051 0.00001
82 5PY -0.00001 0.00032 0.00003 0.00059 0.00007
83 5PZ 0.00000 0.00004 0.00000 0.00002 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 0.00000 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
6 7 8 9 10
6 5PY 0.12022
7 5PZ 0.00000 0.25308
8 6PX 0.00000 0.00000 0.33921
9 6PY 0.09642 0.00000 0.00000 0.21504
10 6PZ 0.00000 0.19036 0.00000 0.00000 0.39761
11 7PX 0.00000 0.00000 0.14753 0.00000 0.00000
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62 2S 0.00008 -0.00024 0.00039 0.00000 0.00000
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80 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
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88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.07076
62 2S 0.07184 0.15562
63 3S 0.00620 0.02121 0.00642
64 4PX 0.00000 0.00000 0.00000 0.00067
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00013
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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75 4 H 1S 0.00000 0.00002 -0.00001 0.00000 0.00000
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77 3S -0.00001 -0.00014 0.00028 0.00000 -0.00001
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80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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88 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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66 4PZ 0.00043
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81 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000
82 5PY 0.00000 -0.00003 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
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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 0.00008
72 6D-1 0.00000 0.00001
73 6D+2 0.00000 0.00000 0.00004
74 6D-2 0.00000 0.00000 0.00000 0.00001
75 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07076
76 2S 0.00000 0.00000 0.00000 0.00000 0.07184
77 3S 0.00000 0.00000 0.00000 0.00000 0.00620
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
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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 0.15562
77 3S 0.02121 0.00642
78 4PX 0.00000 0.00000 0.00067
79 4PY 0.00000 0.00000 0.00000 0.00013
80 4PZ 0.00000 0.00000 0.00000 0.00000 0.00043
81 5PX 0.00000 0.00000 0.00067 0.00000 0.00000
82 5PY 0.00000 0.00000 0.00000 0.00012 0.00000
83 5PZ 0.00000 0.00000 0.00000 0.00000 0.00054
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 0.00228
82 5PY 0.00000 0.00044
83 5PZ 0.00000 0.00000 0.00219
84 6D 0 0.00000 0.00000 0.00000 0.00004
85 6D+1 0.00000 0.00000 0.00000 0.00000 0.00008
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 0.00001
87 6D+2 0.00000 0.00004
88 6D-2 0.00000 0.00000 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.96299 0.98150 0.98150 0.00000
2 2S 1.01665 0.50833 0.50833 0.00000
3 3S 0.23989 0.11995 0.11995 0.00000
4 4S 0.60753 0.30376 0.30376 0.00000
5 5PX 0.44956 0.22478 0.22478 0.00000
6 5PY 0.25978 0.12989 0.12989 0.00000
7 5PZ 0.50324 0.25162 0.25162 0.00000
8 6PX 0.75035 0.37518 0.37518 0.00000
9 6PY 0.51954 0.25977 0.25977 0.00000
10 6PZ 0.82381 0.41191 0.41191 0.00000
11 7PX 0.38956 0.19478 0.19478 0.00000
12 7PY 0.22932 0.11466 0.11466 0.00000
13 7PZ 0.46899 0.23449 0.23449 0.00000
14 8D 0 0.00040 0.00020 0.00020 0.00000
15 8D+1 0.00096 0.00048 0.00048 0.00000
16 8D-1 0.00032 0.00016 0.00016 0.00000
17 8D+2 0.00155 0.00077 0.00077 0.00000
18 8D-2 0.00031 0.00016 0.00016 0.00000
19 9D 0 0.00431 0.00215 0.00215 0.00000
20 9D+1 0.00542 0.00271 0.00271 0.00000
21 9D-1 0.00567 0.00283 0.00283 0.00000
22 9D+2 0.01463 0.00732 0.00732 0.00000
23 9D-2 0.00482 0.00241 0.00241 0.00000
24 10F 0 0.00027 0.00013 0.00013 0.00000
25 10F+1 0.00011 0.00006 0.00006 0.00000
26 10F-1 0.00037 0.00019 0.00019 0.00000
27 10F+2 0.00039 0.00020 0.00020 0.00000
28 10F-2 0.00005 0.00003 0.00003 0.00000
29 10F+3 0.00027 0.00013 0.00013 0.00000
30 10F-3 0.00048 0.00024 0.00024 0.00000
31 2 O 1S 1.96299 0.98150 0.98150 0.00000
32 2S 1.01665 0.50833 0.50833 0.00000
33 3S 0.23989 0.11995 0.11995 0.00000
34 4S 0.60753 0.30376 0.30376 0.00000
35 5PX 0.44956 0.22478 0.22478 0.00000
36 5PY 0.25978 0.12989 0.12989 0.00000
37 5PZ 0.50324 0.25162 0.25162 0.00000
38 6PX 0.75035 0.37518 0.37518 0.00000
39 6PY 0.51954 0.25977 0.25977 0.00000
40 6PZ 0.82381 0.41191 0.41191 0.00000
41 7PX 0.38956 0.19478 0.19478 0.00000
42 7PY 0.22932 0.11466 0.11466 0.00000
43 7PZ 0.46899 0.23449 0.23449 0.00000
44 8D 0 0.00040 0.00020 0.00020 0.00000
45 8D+1 0.00096 0.00048 0.00048 0.00000
46 8D-1 0.00032 0.00016 0.00016 0.00000
47 8D+2 0.00155 0.00077 0.00077 0.00000
48 8D-2 0.00031 0.00016 0.00016 0.00000
49 9D 0 0.00431 0.00215 0.00215 0.00000
50 9D+1 0.00542 0.00271 0.00271 0.00000
51 9D-1 0.00567 0.00283 0.00283 0.00000
52 9D+2 0.01463 0.00732 0.00732 0.00000
53 9D-2 0.00482 0.00241 0.00241 0.00000
54 10F 0 0.00027 0.00013 0.00013 0.00000
55 10F+1 0.00011 0.00006 0.00006 0.00000
56 10F-1 0.00037 0.00019 0.00019 0.00000
57 10F+2 0.00039 0.00020 0.00020 0.00000
58 10F-2 0.00005 0.00003 0.00003 0.00000
59 10F+3 0.00027 0.00013 0.00013 0.00000
60 10F-3 0.00048 0.00024 0.00024 0.00000
61 3 H 1S 0.25159 0.12580 0.12580 0.00000
62 2S 0.37504 0.18752 0.18752 0.00000
63 3S 0.03203 0.01602 0.01602 0.00000
64 4PX 0.01024 0.00512 0.00512 0.00000
65 4PY 0.00247 0.00124 0.00124 0.00000
66 4PZ 0.00702 0.00351 0.00351 0.00000
67 5PX 0.01630 0.00815 0.00815 0.00000
68 5PY 0.01093 0.00547 0.00547 0.00000
69 5PZ 0.02565 0.01282 0.01282 0.00000
70 6D 0 0.00202 0.00101 0.00101 0.00000
71 6D+1 0.00200 0.00100 0.00100 0.00000
72 6D-1 0.00050 0.00025 0.00025 0.00000
73 6D+2 0.00166 0.00083 0.00083 0.00000
74 6D-2 0.00098 0.00049 0.00049 0.00000
75 4 H 1S 0.25159 0.12580 0.12580 0.00000
76 2S 0.37504 0.18752 0.18752 0.00000
77 3S 0.03203 0.01602 0.01602 0.00000
78 4PX 0.01024 0.00512 0.00512 0.00000
79 4PY 0.00247 0.00124 0.00124 0.00000
80 4PZ 0.00702 0.00351 0.00351 0.00000
81 5PX 0.01630 0.00815 0.00815 0.00000
82 5PY 0.01093 0.00547 0.00547 0.00000
83 5PZ 0.02565 0.01282 0.01282 0.00000
84 6D 0 0.00202 0.00101 0.00101 0.00000
85 6D+1 0.00200 0.00100 0.00100 0.00000
86 6D-1 0.00050 0.00025 0.00025 0.00000
87 6D+2 0.00166 0.00083 0.00083 0.00000
88 6D-2 0.00098 0.00049 0.00049 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 O 7.888337 0.074493 0.325998 -0.027283
2 O 0.074493 7.888337 -0.027283 0.325998
3 H 0.325998 -0.027283 0.440324 -0.000584
4 H -0.027283 0.325998 -0.000584 0.440324
Atomic-Atomic Spin Densities.
1 2 3 4
1 O 0.000000 0.000000 0.000000 0.000000
2 O 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 -0.261545 0.000000
2 O -0.261545 0.000000
3 H 0.261545 0.000000
4 H 0.261545 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
2 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 65.6708
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.9244 Tot= 1.9244
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.3492 YY= -11.2504 ZZ= -11.4220
XY= 3.0315 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3247 YY= -0.5766 ZZ= -0.7482
XY= 3.0315 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1957 XYY= 0.0000
XXY= 0.0000 XXZ= 1.5875 XZZ= 0.0000 YZZ= 0.0000
YYZ= 2.0470 XYZ= 1.7539
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.3898 YYYY= -43.8930 ZZZZ= -10.0164 XXXY= 0.4419
XXXZ= 0.0000 YYYX= 1.1998 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.9650 XXZZ= -2.8427 YYZZ= -9.4360
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1583
N-N= 3.690322761405D+01 E-N=-4.321748845664D+02 KE= 1.506124857152D+02
Symmetry A KE= 7.705056662571D+01
Symmetry B KE= 7.356191908946D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.626156 29.202150
2 O -20.625870 29.201525
3 O -1.473586 2.573429
4 O -1.209681 2.911579
5 O -0.711294 1.973926
6 O -0.707047 2.073451
7 O -0.606941 2.267321
8 O -0.514213 2.508457
9 O -0.483335 2.594405
10 V 0.147571 0.610838
11 V 0.157326 0.875549
12 V 0.283056 2.633899
13 V 0.557828 1.278954
14 V 0.579088 1.480761
15 V 0.666855 1.299535
16 V 0.675844 1.711075
17 V 0.757219 1.845629
18 V 0.785264 1.715563
19 V 0.831462 1.958464
20 V 0.851929 1.471810
21 V 0.863650 1.335820
22 V 0.877570 1.347384
23 V 0.999474 1.329291
24 V 1.005298 1.465169
25 V 1.285077 2.177610
26 V 1.318358 2.492637
27 V 1.522502 2.631694
28 V 1.617496 3.049706
29 V 1.681896 2.323263
30 V 1.767667 2.466298
31 V 1.988405 2.608842
32 V 2.068780 3.131986
33 V 2.079582 2.656146
34 V 2.144498 2.803775
35 V 2.195185 2.935316
36 V 2.358239 3.006786
37 V 2.418211 3.133166
38 V 2.540708 3.834682
39 V 2.849029 4.403901
40 V 2.951003 4.275348
41 V 3.454866 3.951798
42 V 3.495468 3.897823
43 V 3.574500 4.131402
44 V 3.584345 4.085657
45 V 3.724836 5.450253
46 V 3.808687 5.732563
47 V 3.855275 7.773855
48 V 3.901257 4.778542
49 V 4.004649 5.856903
50 V 4.024665 5.727117
51 V 4.045081 6.689327
52 V 4.119040 6.379612
53 V 4.196229 5.943703
54 V 4.239642 4.946817
55 V 4.372928 5.674740
56 V 4.465647 6.768342
57 V 4.507800 6.167766
58 V 4.732349 7.748879
59 V 4.830009 7.674776
60 V 4.881136 7.623884
61 V 5.182680 7.642148
62 V 5.256023 7.322353
63 V 5.389171 6.672931
64 V 5.458145 6.829461
65 V 5.570275 6.959743
66 V 5.709699 6.644400
67 V 5.979890 7.013014
68 V 6.305231 8.013482
69 V 6.305398 7.896615
70 V 6.582979 8.823300
71 V 6.778076 9.127800
72 V 6.826382 9.354768
73 V 6.848535 9.337872
74 V 6.867360 10.642588
75 V 6.893479 9.062141
76 V 7.064540 8.440918
77 V 7.065947 8.630191
78 V 7.102178 9.372380
79 V 7.141271 9.138544
80 V 7.204576 10.261959
81 V 7.270271 9.592837
82 V 7.391281 10.439219
83 V 7.544749 9.618558
84 V 7.587663 9.829565
85 V 8.003173 10.726899
86 V 8.126519 10.727257
87 V 11.113319 27.046915
88 V 11.651803 29.642449
Total kinetic energy from orbitals= 1.506124857152D+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 O(17) 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 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
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 18:38:46 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H2O2\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,
1\O\O,1,1.44582784\H,1,0.9672488,2,100.44937014\H,2,0.9672488,1,100.44
937014,3,112.33679746,0\\Version=ES64L-G09RevD.01\State=1-A\HF=-150.83
60943\MP2=-151.3586703\MP3=-151.3615295\PUHF=-150.8360943\PMP2-0=-151.
3586703\MP4SDQ=-151.3667063\CCSD=-151.3656617\CCSD(T)=-151.3843665\RMS
D=6.869e-09\PG=C02 [X(H2O2)]\\@
THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY.
-- FROM A TEABAG (BELONGING TO W.H.?)
Job cpu time: 0 days 0 hours 1 minutes 32.7 seconds.
File lengths (MBytes): RWF= 230 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 18:38:46 2019.
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